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

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

data_chenpeng_a1(34-48)
_database_code_depnum_ccdc_archive 'CCDC 1526145'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C38 H52 O9'
_chemical_formula_sum            'C39 H53 Cl3 O9'
_chemical_formula_weight         772.16
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7541(5)
_cell_length_b                   13.5008(6)
_cell_length_c                   13.6961(6)
_cell_angle_alpha                94.892(4)
_cell_angle_beta                 105.455(4)
_cell_angle_gamma                113.791(4)
_cell_volume                     2029.59(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.8500
_cell_measurement_theta_min      3.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17119
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.749
_diffrn_reflns_theta_max         62.749
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00  106.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       33.1184    0.0000   30.0000 146

#__ type_ start__ end____ width___ exp.time_
  2 omega  108.00  162.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega   87.00  113.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -90.0000    4.8737 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   75.00  108.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -19.2243 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   64.00  129.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -78.0495 65

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  106.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00   77.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00   71.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   71.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  129.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000   84.1488 93

#__ type_ start__ end____ width___ exp.time_
 11 omega   88.00  114.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  172.7701 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   69.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  172.7701 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   65.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   55.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   32.00   57.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -90.0000    4.8737 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   56.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00   71.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   53.00   88.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  112.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
 20 omega   54.00   86.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 21 omega   48.00   86.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 22 omega   27.00   69.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 23 omega   25.00   69.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 24 omega   19.00   70.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 25 omega    4.00   74.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       33.1184  -99.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00   67.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   99.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  146.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 29 omega  120.00  159.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 30 omega  137.00  162.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega  124.00  150.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  121.00  150.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 33 omega   86.00  113.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 34 omega   71.00   96.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   22.00   52.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 36 omega   20.00   45.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   18.00   44.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   59.00  103.00   1.0000    5.5900
omega____ theta____ kappa____ phi______ frames
    -       90.5000  178.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 39 omega  -30.00   19.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -       33.1184  -38.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 40 omega  -97.00  -71.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -33.1184 -178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega -100.00  -69.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -33.1184 -178.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 42 omega -108.00  -65.00   1.0000    1.3950
omega____ theta____ kappa____ phi______ frames
    -      -33.1184  178.0000   90.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1235063000
_diffrn_orient_matrix_UB_12      -0.0031463000
_diffrn_orient_matrix_UB_13      0.0374708000
_diffrn_orient_matrix_UB_21      0.0301403000
_diffrn_orient_matrix_UB_22      0.0446164000
_diffrn_orient_matrix_UB_23      -0.0938995000
_diffrn_orient_matrix_UB_31      0.0582556000
_diffrn_orient_matrix_UB_32      0.1197148000
_diffrn_orient_matrix_UB_33      0.0638871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5545
_reflns_number_total             6474
_reflns_odcompleteness_completeness 96.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1804P)²+1.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2714
_refine_ls_wR_factor_ref         0.2842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C46(H46), C8'(H8'), C9(H9), C10(H10), C17(H17A), C18(H18), C18A(H18A)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.c Idealised Me refined as rotating group:
 C9'(H9'A,H9'B,H9'C), C10'(H10A,H10B,H10C), C14'(H14A,H14B,H14C), C13'(H13A,
 H13B,H13C), C12'(H12A,H12B,H12C), C11'(H11C,H11D,H11E), C19(H19A,H19B,H19C),
 C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl26 Cl 0.2057(3) 0.9004(3) 0.5143(2) 0.2170(18) Uani 1 1 d . . . . .
Cl28 Cl -0.0299(4) 0.8632(3) 0.5295(3) 0.2048(15) Uani 1 1 d . . . . .
Cl32 Cl 0.0026(3) 0.6909(3) 0.4371(3) 0.2112(15) Uani 1 1 d . . . . .
C46 C 0.0493(7) 0.8308(7) 0.4581(5) 0.120(2) Uani 1 1 d . . . . .
H46 H 0.027392 0.849775 0.390532 0.144 Uiso 1 1 calc R . . . .
O1 O 0.4296(2) 0.10965(18) -0.02115(18) 0.0501(6) Uani 1 1 d . . . . .
O2 O 0.2867(2) 0.13994(17) 0.02868(17) 0.0472(6) Uani 1 1 d . . . . .
O3 O 0.1705(2) 0.2572(2) 0.30270(19) 0.0572(6) Uani 1 1 d . . . . .
H3 H 0.157892 0.194173 0.310026 0.086 Uiso 1 1 calc GR . . . .
O4 O 0.3393(2) 0.50736(18) 0.10238(18) 0.0501(6) Uani 1 1 d . . . . .
H4 H 0.356699 0.554540 0.153508 0.075 Uiso 1 1 calc GR . . . .
O5 O 0.0998(3) 0.1497(2) -0.2418(2) 0.0782(9) Uani 1 1 d . . . . .
O6 O 0.2410(3) 0.4199(2) 0.4628(2) 0.0650(7) Uani 1 1 d . . . . .
H6 H 0.217100 0.373641 0.409092 0.098 Uiso 1 1 calc GR . . . .
O7 O 0.4756(5) 0.7958(3) 0.6120(3) 0.1112(15) Uani 1 1 d . . . . .
O8 O 0.4042(3) 0.6654(2) 0.26372(19) 0.0655(7) Uani 1 1 d . . . . .
O9 O 0.1714(3) 0.0790(2) 0.2834(2) 0.0679(8) Uani 1 1 d . . . . .
C1 C 0.3561(3) 0.1623(2) -0.0441(2) 0.0415(7) Uani 1 1 d . . . . .
C1' C 0.3001(3) 0.5439(3) 0.3533(2) 0.0438(7) Uani 1 1 d . . . . .
C6' C 0.3031(3) 0.5201(3) 0.4485(3) 0.0470(8) Uani 1 1 d . . . . .
C3 C 0.2785(3) 0.2211(2) 0.0875(2) 0.0390(7) Uani 1 1 d . . . . .
C5' C 0.3717(3) 0.6022(3) 0.5516(3) 0.0521(8) Uani 1 1 d . . . . .
C4 C 0.2349(3) 0.1941(2) 0.1711(2) 0.0414(7) Uani 1 1 d . . . . .
C4' C 0.4412(4) 0.7198(3) 0.5401(3) 0.0621(10) Uani 1 1 d . . . . .
C5 C 0.2164(3) 0.2785(3) 0.2249(2) 0.0429(7) Uani 1 1 d . . . . .
C3' C 0.4722(3) 0.7417(3) 0.4430(3) 0.0531(8) Uani 1 1 d . . . . .
C6 C 0.2444(3) 0.3827(3) 0.2017(2) 0.0404(7) Uani 1 1 d . . . . .
C2' C 0.3896(3) 0.6481(3) 0.3474(3) 0.0483(8) Uani 1 1 d . . . . .
C7 C 0.2991(3) 0.4060(2) 0.1253(2) 0.0400(7) Uani 1 1 d . . . . .
C7' C 0.2094(3) 0.0911(3) 0.2076(3) 0.0480(8) Uani 1 1 d . . . . .
C8 C 0.3115(3) 0.3244(2) 0.0647(2) 0.0383(7) Uani 1 1 d . . . . .
C8' C 0.2243(4) -0.0055(3) 0.1604(3) 0.0609(10) Uani 1 1 d . . . . .
H8' H 0.284055 0.021701 0.124597 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3639(3) 0.3482(2) -0.0222(2) 0.0405(7) Uani 1 1 d . . . . .
H9 H 0.418026 0.427771 -0.007290 0.049 Uiso 1 1 calc R . . . .
C9' C 0.1025(6) -0.0851(4) 0.0814(5) 0.0989(18) Uani 1 1 d . . . . .
H9'A H 0.043007 -0.111031 0.115564 0.148 Uiso 1 1 calc GR . . . .
H9'B H 0.109218 -0.146981 0.048592 0.148 Uiso 1 1 calc GR . . . .
H9'C H 0.078236 -0.047532 0.029833 0.148 Uiso 1 1 calc GR . . . .
C10 C 0.4381(3) 0.2845(2) -0.0252(2) 0.0420(7) Uani 1 1 d . . . . .
H10 H 0.468465 0.297478 -0.083819 0.050 Uiso 1 1 calc R . . . .
C10' C 0.2692(7) -0.0597(5) 0.2444(5) 0.105(2) Uani 1 1 d . . . . .
H10A H 0.345770 -0.006189 0.293064 0.158 Uiso 1 1 calc GR . . . .
H10B H 0.278924 -0.120495 0.213239 0.158 Uiso 1 1 calc GR . . . .
H10C H 0.211176 -0.086701 0.279960 0.158 Uiso 1 1 calc GR . . . .
C11 C 0.5427(3) 0.2996(3) 0.0690(3) 0.0512(8) Uani 1 1 d . . . . .
H11A H 0.524622 0.308876 0.132696 0.061 Uiso 1 1 calc R . . . .
H11B H 0.617037 0.362905 0.073349 0.061 Uiso 1 1 calc R . . . .
C14' C 0.2788(4) 0.6000(4) 0.6047(3) 0.0736(12) Uani 1 1 d . . . . .
H14A H 0.220064 0.618553 0.560861 0.110 Uiso 1 1 calc GR . . . .
H14B H 0.319939 0.652967 0.669853 0.110 Uiso 1 1 calc GR . . . .
H14C H 0.238466 0.527168 0.616544 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.5524(3) 0.1893(3) 0.0478(3) 0.0558(9) Uani 1 1 d . . . . .
C13' C 0.4634(4) 0.5698(4) 0.6218(3) 0.0715(11) Uani 1 1 d . . . . .
H13A H 0.421399 0.496408 0.631809 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.503775 0.621366 0.687772 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.522193 0.571450 0.589629 0.107 Uiso 1 1 calc GR . . . .
C12' C 0.4690(6) 0.8496(4) 0.4194(4) 0.0811(14) Uani 1 1 d . . . . .
H12A H 0.487280 0.861505 0.356598 0.122 Uiso 1 1 calc GR . . . .
H12B H 0.528043 0.910580 0.475743 0.122 Uiso 1 1 calc GR . . . .
H12C H 0.389622 0.844246 0.411224 0.122 Uiso 1 1 calc GR . . . .
C14 C 0.2622(3) 0.1131(3) -0.1528(2) 0.0471(8) Uani 1 1 d . . . . .
C11' C 0.6038(4) 0.7549(4) 0.4641(3) 0.0721(11) Uani 1 1 d . . . . .
H11C H 0.608691 0.690633 0.485707 0.108 Uiso 1 1 calc GR . . . .
H11D H 0.659404 0.819731 0.517803 0.108 Uiso 1 1 calc GR . . . .
H11E H 0.624458 0.762422 0.401764 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.2002(3) 0.1889(3) -0.1786(3) 0.0497(8) Uani 1 1 d . . . . .
C16 C 0.2654(3) 0.3157(3) -0.1315(2) 0.0470(8) Uani 1 1 d . . . . .
C17 C 0.2068(3) 0.4620(3) 0.2525(3) 0.0482(8) Uani 1 1 d . . . . .
H17A H 0.145653 0.411438 0.278424 0.058 Uiso 0.589(12) 1 calc R . P A 2
H17 H 0.222(10) 0.518(8) 0.208(8) 0.058 Uiso 0.411(12) 1 d R . P A 1
C18 C 0.0769(8) 0.4183(9) 0.2473(8) 0.065(3) Uani 0.411(12) 1 d . . P A 1
H18 H 0.065914 0.370502 0.297472 0.078 Uiso 0.411(12) 1 calc R . P A 1
C18A C 0.1325(7) 0.5050(7) 0.1788(6) 0.068(2) Uani 0.589(12) 1 d . . P A 2
H18A H 0.182804 0.552634 0.142649 0.082 Uiso 0.589(12) 1 calc R . P A 2
C19 C -0.0073(13) 0.3473(19) 0.1424(15) 0.105(6) Uani 0.411(12) 1 d . . P A 1
H19A H -0.012185 0.393764 0.093773 0.157 Uiso 0.411(12) 1 calc GR . P A 1
H19B H -0.086497 0.304698 0.146449 0.157 Uiso 0.411(12) 1 calc GR . P A 1
H19C H 0.023043 0.298135 0.119872 0.157 Uiso 0.411(12) 1 calc GR . P A 1
C19A C 0.0212(11) 0.4065(11) 0.0980(9) 0.096(4) Uani 0.589(12) 1 d . . P A 2
H19D H 0.047505 0.358652 0.066417 0.144 Uiso 0.589(12) 1 calc GR . P A 2
H19E H -0.018995 0.434141 0.045560 0.144 Uiso 0.589(12) 1 calc GR . P A 2
H19F H -0.034075 0.365559 0.131919 0.144 Uiso 0.589(12) 1 calc GR . P A 2
C20 C 0.0429(14) 0.5096(15) 0.2783(17) 0.097(5) Uani 0.411(12) 1 d . . P A 1
H20A H 0.108102 0.564155 0.336404 0.145 Uiso 0.411(12) 1 calc GR . P A 1
H20B H -0.029251 0.478044 0.296982 0.145 Uiso 0.411(12) 1 calc GR . P A 1
H20C H 0.028381 0.543917 0.220852 0.145 Uiso 0.411(12) 1 calc GR . P A 1
C20A C 0.0873(13) 0.5730(13) 0.2394(9) 0.105(4) Uani 0.589(12) 1 d . . P A 2
H20D H 0.038236 0.526641 0.275102 0.158 Uiso 0.589(12) 1 calc GR . P A 2
H20E H 0.039940 0.599359 0.191665 0.158 Uiso 0.589(12) 1 calc GR . P A 2
H20F H 0.155825 0.635046 0.288918 0.158 Uiso 0.589(12) 1 calc GR . P A 2
C22 C 0.5797(5) 0.1452(4) 0.1440(4) 0.0770(13) Uani 1 1 d . . . . .
H22A H 0.519859 0.137437 0.176877 0.116 Uiso 1 1 calc GR . . . .
H22B H 0.658674 0.195809 0.191124 0.116 Uiso 1 1 calc GR . . . .
H22C H 0.577813 0.074164 0.125398 0.116 Uiso 1 1 calc GR . . . .
C21 C 0.6373(4) 0.1956(4) -0.0133(4) 0.0820(14) Uani 1 1 d . . . . .
H21A H 0.628658 0.122530 -0.035749 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.719554 0.242479 0.030005 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.617403 0.225649 -0.072699 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.1664(4) -0.0050(3) -0.1628(3) 0.0615(10) Uani 1 1 d . . . . .
H23A H 0.205738 -0.047797 -0.132554 0.092 Uiso 1 1 calc GR . . . .
H23B H 0.121541 -0.039087 -0.234835 0.092 Uiso 1 1 calc GR . . . .
H23C H 0.111845 -0.001997 -0.127271 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.3253(4) 0.1084(3) -0.2336(3) 0.0626(10) Uani 1 1 d . . . . .
H24A H 0.393636 0.178899 -0.222096 0.094 Uiso 1 1 calc GR . . . .
H24B H 0.269012 0.091523 -0.302130 0.094 Uiso 1 1 calc GR . . . .
H24C H 0.352664 0.051899 -0.226768 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.1699(4) 0.3544(3) -0.1269(3) 0.0590(9) Uani 1 1 d . . . . .
H25A H 0.121472 0.311519 -0.088939 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.118852 0.344863 -0.196126 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.209094 0.431394 -0.092787 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.3272(4) 0.3723(3) -0.2078(3) 0.0610(10) Uani 1 1 d . . . . .
H26A H 0.364572 0.451329 -0.183556 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.267440 0.351807 -0.275266 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.387868 0.348814 -0.212056 0.092 Uiso 1 1 calc GR . . . .


_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
Cl26 C46 1.733(9) . ?
Cl28 C46 1.725(8) . ?
Cl32 C46 1.707(9) . ?
C46 H46 0.9800 . ?
O1 C1 1.379(4) . ?
O1 C12 1.477(4) . ?
O2 C1 1.476(4) . ?
O2 C3 1.359(4) . ?
O3 H3 0.8200 . ?
O3 C5 1.345(4) . ?
O4 H4 0.8200 . ?
O4 C7 1.352(4) . ?
O5 C15 1.206(4) . ?
O6 H6 0.8200 . ?
O6 C6' 1.326(4) . ?
O7 C4' 1.203(5) . ?
O8 C2' 1.235(4) . ?
O9 C7' 1.254(4) . ?
C1 C10 1.507(4) . ?
C1 C14 1.526(4) . ?
C1' C6' 1.364(5) . ?
C1' C2' 1.437(5) . ?
C1' C17 1.532(4) . ?
C6' C5' 1.510(5) . ?
C3 C4 1.415(4) . ?
C3 C8 1.375(4) . ?
C5' C4' 1.522(6) . ?
C5' C14' 1.539(5) . ?
C5' C13' 1.539(5) . ?
C4 C5 1.436(5) . ?
C4 C7' 1.459(5) . ?
C4' C3' 1.505(5) . ?
C5 C6 1.393(5) . ?
C3' C2' 1.527(5) . ?
C3' C12' 1.533(5) . ?
C3' C11' 1.557(6) . ?
C6 C7 1.396(4) . ?
C6 C17 1.524(4) . ?
C7 C8 1.408(4) . ?
C7' C8' 1.509(5) . ?
C8 C9 1.511(4) . ?
C8' H8' 0.9800 . ?
C8' C9' 1.516(7) . ?
C8' C10' 1.523(7) . ?
C9 H9 0.9800 . ?
C9 C10 1.520(4) . ?
C9 C16 1.566(4) . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.518(5) . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.553(5) . ?
C14' H14A 0.9600 . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C12 C22 1.506(6) . ?
C12 C21 1.517(6) . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C14 C15 1.537(5) . ?
C14 C23 1.536(5) . ?
C14 C24 1.543(5) . ?
C11' H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C15 C16 1.554(5) . ?
C16 C25 1.520(5) . ?
C16 C26 1.545(5) . ?
C17 H17A 0.9800 . ?
C17 H17 1.00(11) . ?
C17 C18 1.497(10) . ?
C17 C18A 1.512(7) . ?
C18 H18 0.9800 . ?
C18 C19 1.499(18) . ?
C18 C20 1.526(16) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.548(13) . ?
C18A C20A 1.555(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
Cl26 C46 H46 107.9 . . ?
Cl28 C46 Cl26 114.5(4) . . ?
Cl28 C46 H46 107.9 . . ?
Cl32 C46 Cl26 110.1(5) . . ?
Cl32 C46 Cl28 108.3(5) . . ?
Cl32 C46 H46 107.9 . . ?
C1 O1 C12 110.3(2) . . ?
C3 O2 C1 122.9(2) . . ?
C5 O3 H3 109.5 . . ?
C7 O4 H4 109.5 . . ?
C6' O6 H6 109.5 . . ?
O1 C1 O2 105.6(2) . . ?
O1 C1 C10 107.2(3) . . ?
O1 C1 C14 112.7(2) . . ?
O2 C1 C10 111.0(2) . . ?
O2 C1 C14 106.0(2) . . ?
C10 C1 C14 114.0(3) . . ?
C6' C1' C2' 118.8(3) . . ?
C6' C1' C17 122.3(3) . . ?
C2' C1' C17 118.9(3) . . ?
O6 C6' C1' 123.8(3) . . ?
O6 C6' C5' 110.1(3) . . ?
C1' C6' C5' 126.0(3) . . ?
O2 C3 C4 117.3(3) . . ?
O2 C3 C8 120.2(3) . . ?
C8 C3 C4 122.5(3) . . ?
C6' C5' C4' 112.7(3) . . ?
C6' C5' C14' 107.8(3) . . ?
C6' C5' C13' 110.8(3) . . ?
C4' C5' C14' 109.0(3) . . ?
C4' C5' C13' 107.8(3) . . ?
C14' C5' C13' 108.8(3) . . ?
C3 C4 C5 115.5(3) . . ?
C3 C4 C7' 126.4(3) . . ?
C5 C4 C7' 118.1(3) . . ?
O7 C4' C5' 118.8(4) . . ?
O7 C4' C3' 120.0(4) . . ?
C3' C4' C5' 121.2(3) . . ?
O3 C5 C4 118.9(3) . . ?
O3 C5 C6 117.5(3) . . ?
C6 C5 C4 123.6(3) . . ?
C4' C3' C2' 114.0(3) . . ?
C4' C3' C12' 110.5(3) . . ?
C4' C3' C11' 106.9(3) . . ?
C2' C3' C12' 108.8(3) . . ?
C2' C3' C11' 107.7(3) . . ?
C12' C3' C11' 108.8(4) . . ?
C5 C6 C7 116.8(3) . . ?
C5 C6 C17 120.3(3) . . ?
C7 C6 C17 122.8(3) . . ?
O8 C2' C1' 121.0(3) . . ?
O8 C2' C3' 116.8(3) . . ?
C1' C2' C3' 122.2(3) . . ?
O4 C7 C6 122.0(3) . . ?
O4 C7 C8 115.9(3) . . ?
C6 C7 C8 122.1(3) . . ?
O9 C7' C4 119.3(3) . . ?
O9 C7' C8' 115.8(3) . . ?
C4 C7' C8' 125.0(3) . . ?
C3 C8 C7 119.0(3) . . ?
C3 C8 C9 119.1(3) . . ?
C7 C8 C9 121.9(3) . . ?
C7' C8' H8' 108.9 . . ?
C7' C8' C9' 107.2(4) . . ?
C7' C8' C10' 110.5(4) . . ?
C9' C8' H8' 108.9 . . ?
C9' C8' C10' 112.4(4) . . ?
C10' C8' H8' 108.9 . . ?
C8 C9 H9 108.6 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 C16 113.6(2) . . ?
C10 C9 H9 108.6 . . ?
C10 C9 C16 108.7(2) . . ?
C16 C9 H9 108.6 . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C1 C10 C9 108.8(3) . . ?
C1 C10 H10 108.2 . . ?
C1 C10 C11 101.5(3) . . ?
C9 C10 H10 108.2 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 108.2 . . ?
C8' C10' H10A 109.5 . . ?
C8' C10' H10B 109.5 . . ?
C8' C10' H10C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
C10 C11 C12 102.4(3) . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.3 . . ?
C12 C11 H11B 111.3 . . ?
C5' C14' H14A 109.5 . . ?
C5' C14' H14B 109.5 . . ?
C5' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
O1 C12 C11 104.1(3) . . ?
O1 C12 C22 107.4(3) . . ?
O1 C12 C21 106.1(3) . . ?
C22 C12 C11 113.2(3) . . ?
C22 C12 C21 112.7(4) . . ?
C21 C12 C11 112.6(4) . . ?
C5' C13' H13A 109.5 . . ?
C5' C13' H13B 109.5 . . ?
C5' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C3' C12' H12A 109.5 . . ?
C3' C12' H12B 109.5 . . ?
C3' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C1 C14 C15 108.9(3) . . ?
C1 C14 C23 112.3(3) . . ?
C1 C14 C24 110.0(3) . . ?
C15 C14 C24 107.8(3) . . ?
C23 C14 C15 109.8(3) . . ?
C23 C14 C24 107.9(3) . . ?
C3' C11' H11C 109.5 . . ?
C3' C11' H11D 109.5 . . ?
C3' C11' H11E 109.5 . . ?
H11C C11' H11D 109.5 . . ?
H11C C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
O5 C15 C14 118.8(3) . . ?
O5 C15 C16 118.7(3) . . ?
C14 C15 C16 122.4(3) . . ?
C15 C16 C9 113.2(3) . . ?
C25 C16 C9 111.2(3) . . ?
C25 C16 C15 108.5(3) . . ?
C25 C16 C26 108.0(3) . . ?
C26 C16 C9 109.0(3) . . ?
C26 C16 C15 106.8(3) . . ?
C1' C17 H17A 101.3 . . ?
C1' C17 H17 95(6) . . ?
C6 C17 C1' 116.4(3) . . ?
C6 C17 H17A 101.3 . . ?
C6 C17 H17 99(6) . . ?
C18 C17 C1' 115.6(4) . . ?
C18 C17 C6 117.5(4) . . ?
C18 C17 H17 108(6) . . ?
C18A C17 C1' 116.7(4) . . ?
C18A C17 C6 115.7(4) . . ?
C18A C17 H17A 101.3 . . ?
C17 C18 H18 107.1 . . ?
C17 C18 C19 111.3(9) . . ?
C17 C18 C20 112.9(9) . . ?
C19 C18 H18 107.1 . . ?
C19 C18 C20 110.9(13) . . ?
C20 C18 H18 107.1 . . ?
C17 C18A H18A 109.2 . . ?
C17 C18A C19A 109.8(7) . . ?
C17 C18A C20A 110.4(6) . . ?
C19A C18A H18A 109.2 . . ?
C19A C18A C20A 108.9(9) . . ?
C20A C18A H18A 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C1 C10 C9 -165.4(2) . . . . ?
O1 C1 C10 C11 -36.3(3) . . . . ?
O1 C1 C14 C15 -170.2(3) . . . . ?
O1 C1 C14 C23 67.9(4) . . . . ?
O1 C1 C14 C24 -52.2(4) . . . . ?
O2 C1 C10 C9 -50.5(3) . . . . ?
O2 C1 C10 C11 78.6(3) . . . . ?
O2 C1 C14 C15 74.8(3) . . . . ?
O2 C1 C14 C23 -47.1(4) . . . . ?
O2 C1 C14 C24 -167.3(3) . . . . ?
O2 C3 C4 C5 -174.1(3) . . . . ?
O2 C3 C4 C7' 6.8(5) . . . . ?
O2 C3 C8 C7 178.4(3) . . . . ?
O2 C3 C8 C9 -3.7(4) . . . . ?
O3 C5 C6 C7 176.0(3) . . . . ?
O3 C5 C6 C17 -8.7(4) . . . . ?
O4 C7 C8 C3 176.5(3) . . . . ?
O4 C7 C8 C9 -1.4(4) . . . . ?
O5 C15 C16 C9 155.4(3) . . . . ?
O5 C15 C16 C25 31.5(5) . . . . ?
O5 C15 C16 C26 -84.7(4) . . . . ?
O6 C6' C5' C4' -177.8(3) . . . . ?
O6 C6' C5' C14' -57.5(4) . . . . ?
O6 C6' C5' C13' 61.3(4) . . . . ?
O7 C4' C3' C2' -159.9(5) . . . . ?
O7 C4' C3' C12' -37.0(6) . . . . ?
O7 C4' C3' C11' 81.3(5) . . . . ?
O9 C7' C8' C9' 86.3(4) . . . . ?
O9 C7' C8' C10' -36.6(5) . . . . ?
C1 O1 C12 C11 2.7(4) . . . . ?
C1 O1 C12 C22 123.0(3) . . . . ?
C1 O1 C12 C21 -116.2(3) . . . . ?
C1 O2 C3 C4 -165.2(3) . . . . ?
C1 O2 C3 C8 15.0(4) . . . . ?
C1 C10 C11 C12 36.1(3) . . . . ?
C1 C14 C15 O5 -155.4(3) . . . . ?
C1 C14 C15 C16 28.5(4) . . . . ?
C1' C6' C5' C4' -0.2(5) . . . . ?
C1' C6' C5' C14' 120.1(4) . . . . ?
C1' C6' C5' C13' -121.1(4) . . . . ?
C1' C17 C18 C19 174.8(12) . . . . ?
C1' C17 C18 C20 49.3(13) . . . . ?
C1' C17 C18A C19A -164.4(7) . . . . ?
C1' C17 C18A C20A -44.3(10) . . . . ?
C6' C1' C2' O8 167.1(3) . . . . ?
C6' C1' C2' C3' -11.9(5) . . . . ?
C6' C1' C17 C6 -91.1(4) . . . . ?
C6' C1' C17 C18 52.9(6) . . . . ?
C6' C1' C17 C18A 126.6(5) . . . . ?
C6' C5' C4' O7 162.9(5) . . . . ?
C6' C5' C4' C3' -20.0(5) . . . . ?
C3 O2 C1 O1 129.6(3) . . . . ?
C3 O2 C1 C10 13.7(4) . . . . ?
C3 O2 C1 C14 -110.6(3) . . . . ?
C3 C4 C5 O3 177.4(3) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C7' O9 179.7(3) . . . . ?
C3 C4 C7' C8' -0.7(6) . . . . ?
C3 C8 C9 C10 -33.9(4) . . . . ?
C3 C8 C9 C16 87.3(3) . . . . ?
C5' C4' C3' C2' 23.1(5) . . . . ?
C5' C4' C3' C12' 145.9(4) . . . . ?
C5' C4' C3' C11' -95.8(4) . . . . ?
C4 C3 C8 C7 -1.4(4) . . . . ?
C4 C3 C8 C9 176.5(3) . . . . ?
C4 C5 C6 C7 -3.4(4) . . . . ?
C4 C5 C6 C17 171.9(3) . . . . ?
C4 C7' C8' C9' -93.3(4) . . . . ?
C4 C7' C8' C10' 143.8(4) . . . . ?
C4' C3' C2' O8 174.0(3) . . . . ?
C4' C3' C2' C1' -6.9(5) . . . . ?
C5 C4 C7' O9 0.6(5) . . . . ?
C5 C4 C7' C8' -179.8(3) . . . . ?
C5 C6 C7 O4 -174.5(3) . . . . ?
C5 C6 C7 C8 8.1(4) . . . . ?
C5 C6 C17 C1' 92.1(4) . . . . ?
C5 C6 C17 C18 -51.2(6) . . . . ?
C5 C6 C17 C18A -125.2(5) . . . . ?
C6 C7 C8 C3 -5.8(4) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C6 C17 C18 C19 -41.6(14) . . . . ?
C6 C17 C18 C20 -167.1(11) . . . . ?
C6 C17 C18A C19A 53.1(9) . . . . ?
C6 C17 C18A C20A 173.2(8) . . . . ?
C2' C1' C6' O6 -166.8(3) . . . . ?
C2' C1' C6' C5' 15.9(5) . . . . ?
C2' C1' C17 C6 87.1(4) . . . . ?
C2' C1' C17 C18 -128.9(6) . . . . ?
C2' C1' C17 C18A -55.1(5) . . . . ?
C7 C6 C17 C1' -92.8(4) . . . . ?
C7 C6 C17 C18 123.9(6) . . . . ?
C7 C6 C17 C18A 49.8(6) . . . . ?
C7 C8 C9 C10 144.0(3) . . . . ?
C7 C8 C9 C16 -94.9(3) . . . . ?
C7' C4 C5 O3 -3.4(4) . . . . ?
C7' C4 C5 C6 176.0(3) . . . . ?
C8 C3 C4 C5 5.7(4) . . . . ?
C8 C3 C4 C7' -173.4(3) . . . . ?
C8 C9 C10 C1 60.0(3) . . . . ?
C8 C9 C10 C11 -57.0(4) . . . . ?
C8 C9 C16 C15 -77.1(3) . . . . ?
C8 C9 C16 C25 45.3(4) . . . . ?
C8 C9 C16 C26 164.3(3) . . . . ?
C9 C10 C11 C12 156.6(3) . . . . ?
C10 C1 C14 C15 -47.7(4) . . . . ?
C10 C1 C14 C23 -169.5(3) . . . . ?
C10 C1 C14 C24 70.3(4) . . . . ?
C10 C9 C16 C15 44.0(4) . . . . ?
C10 C9 C16 C25 166.4(3) . . . . ?
C10 C9 C16 C26 -74.6(3) . . . . ?
C10 C11 C12 O1 -24.8(4) . . . . ?
C10 C11 C12 C22 -141.0(3) . . . . ?
C10 C11 C12 C21 89.7(4) . . . . ?
C14' C5' C4' O7 43.3(6) . . . . ?
C14' C5' C4' C3' -139.6(4) . . . . ?
C12 O1 C1 O2 -97.4(3) . . . . ?
C12 O1 C1 C10 21.1(3) . . . . ?
C12 O1 C1 C14 147.4(3) . . . . ?
C13' C5' C4' O7 -74.6(5) . . . . ?
C13' C5' C4' C3' 102.5(4) . . . . ?
C12' C3' C2' O8 50.3(5) . . . . ?
C12' C3' C2' C1' -130.7(4) . . . . ?
C14 C1 C10 C9 69.1(3) . . . . ?
C14 C1 C10 C11 -161.8(3) . . . . ?
C14 C15 C16 C9 -28.5(4) . . . . ?
C14 C15 C16 C25 -152.4(3) . . . . ?
C14 C15 C16 C26 91.4(4) . . . . ?
C11' C3' C2' O8 -67.5(4) . . . . ?
C11' C3' C2' C1' 111.5(4) . . . . ?
C16 C9 C10 C1 -64.1(3) . . . . ?
C16 C9 C10 C11 179.0(3) . . . . ?
C17 C1' C6' O6 11.4(5) . . . . ?
C17 C1' C6' C5' -165.8(3) . . . . ?
C17 C1' C2' O8 -11.2(5) . . . . ?
C17 C1' C2' C3' 169.8(3) . . . . ?
C17 C6 C7 O4 10.3(4) . . . . ?
C17 C6 C7 C8 -167.2(3) . . . . ?
C23 C14 C15 O5 -32.0(4) . . . . ?
C23 C14 C15 C16 151.9(3) . . . . ?
C24 C14 C15 O5 85.3(4) . . . . ?
C24 C14 C15 C16 -90.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cm102
_database_code_depnum_ccdc_archive 'CCDC 1582656'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H54 O9'
_chemical_formula_weight         666.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6706(10)
_cell_length_b                   13.8828(12)
_cell_length_c                   14.1078(13)
_cell_angle_alpha                70.567(3)
_cell_angle_beta                 84.605(3)
_cell_angle_gamma                69.424(3)
_cell_volume                     1844.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    220
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57279
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6672
_reflns_number_gt                4469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+0.6420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6672
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50490(18) 0.18055(13) 0.67204(17) 0.0731(6) Uani 1 1 d . . . . .
O2 O 0.82898(16) 0.34877(12) 0.62168(13) 0.0537(4) Uani 1 1 d . . . . .
O3 O 0.40786(13) 0.50552(10) 0.73604(11) 0.0378(4) Uani 1 1 d . . . . .
O4 O 0.14934(15) 0.65627(14) 0.68662(12) 0.0533(4) Uani 1 1 d . . . . .
O5 O 0.71350(13) 0.69399(11) 0.72750(12) 0.0420(4) Uani 1 1 d . . . . .
H5A H 0.7673 0.6438 0.7108 0.063 Uiso 1 1 calc R U . . .
O6 O 0.25069(12) 0.85351(10) 0.76819(11) 0.0373(4) Uani 1 1 d . . . . .
O7 O 0.38226(17) 0.85428(15) 1.01749(13) 0.0631(5) Uani 1 1 d . . . . .
O8 O 0.15918(13) 1.03694(11) 0.69812(11) 0.0418(4) Uani 1 1 d . . . . .
O9 O -0.05194(16) 0.57586(16) 0.67975(14) 0.0602(5) Uani 1 1 d . . . . .
C1 C 0.5404(2) 0.25569(16) 0.66663(17) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.6850(2) 0.24704(16) 0.64333(17) 0.0414(5) Uani 1 1 d . . . . .
C3 C 0.7223(2) 0.33966(16) 0.65345(16) 0.0358(5) Uani 1 1 d . . . . .
C4 C 0.63166(19) 0.41527(15) 0.70171(15) 0.0300(5) Uani 1 1 d . . . . .
C5 C 0.50262(19) 0.42564(15) 0.70672(15) 0.0310(5) Uani 1 1 d . . . . .
C6 C 0.4368(2) 0.35917(15) 0.67813(16) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.7097(3) 0.2435(2) 0.5355(2) 0.0752(9) Uani 1 1 d . . . . .
H7A H 0.8007 0.2380 0.5188 0.113 Uiso 1 1 calc R U . . .
H7B H 0.6936 0.1815 0.5303 0.113 Uiso 1 1 calc R U . . .
H7C H 0.6503 0.3086 0.4898 0.113 Uiso 1 1 calc R U . . .
C8 C 0.7755(3) 0.14193(19) 0.7183(2) 0.0702(8) Uani 1 1 d . . . . .
H8A H 0.8676 0.1350 0.7047 0.105 Uiso 1 1 calc R U . . .
H8B H 0.7565 0.1442 0.7855 0.105 Uiso 1 1 calc R U . . .
H8C H 0.7592 0.0808 0.7114 0.105 Uiso 1 1 calc R U . . .
C9 C 0.3644(2) 0.42523(18) 0.57545(18) 0.0510(6) Uani 1 1 d . . . . .
H9A H 0.3221 0.3834 0.5566 0.076 Uiso 1 1 calc R U . . .
H9B H 0.2979 0.4913 0.5798 0.076 Uiso 1 1 calc R U . . .
H9C H 0.4281 0.4422 0.5258 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3357(3) 0.3303(2) 0.7569(2) 0.0561(7) Uani 1 1 d . . . . .
H10A H 0.2947 0.2879 0.7375 0.084 Uiso 1 1 calc R U . . .
H10B H 0.3810 0.2890 0.8210 0.084 Uiso 1 1 calc R U . . .
H10C H 0.2681 0.3957 0.7616 0.084 Uiso 1 1 calc R U . . .
C11 C 0.68253(19) 0.48745(15) 0.73601(15) 0.0309(5) Uani 1 1 d . . . . .
H11A H 0.7510 0.5058 0.6893 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7469(2) 0.43161(17) 0.84367(17) 0.0410(5) Uani 1 1 d . . . . .
H12A H 0.7746 0.4848 0.8596 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6463(3) 0.4030(2) 0.92186(19) 0.0610(7) Uani 1 1 d . . . . .
H13A H 0.5685 0.4665 0.9157 0.092 Uiso 1 1 calc R U . . .
H13B H 0.6208 0.3475 0.9114 0.092 Uiso 1 1 calc R U . . .
H13C H 0.6861 0.3771 0.9879 0.092 Uiso 1 1 calc R U . . .
C14 C 0.8722(3) 0.3333(2) 0.8505(2) 0.0646(7) Uani 1 1 d . . . . .
H14A H 0.9337 0.3538 0.8004 0.097 Uiso 1 1 calc R U . . .
H14B H 0.9137 0.3068 0.9161 0.097 Uiso 1 1 calc R U . . .
H14C H 0.8484 0.2772 0.8395 0.097 Uiso 1 1 calc R U . . .
C15 C 0.56931(18) 0.59167(15) 0.73146(15) 0.0289(4) Uani 1 1 d . . . . .
C16 C 0.43851(19) 0.59464(15) 0.73669(15) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.32876(18) 0.68105(15) 0.74833(15) 0.0291(4) Uani 1 1 d . . . . .
C18 C 0.18955(19) 0.67927(15) 0.75075(16) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.1022(2) 0.6996(2) 0.83667(18) 0.0484(6) Uani 1 1 d . . . . .
H19A H 0.1482 0.7227 0.8775 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0310(3) 0.7898(3) 0.7984(3) 0.1054(13) Uani 1 1 d . . . . .
H20A H -0.0853 0.8015 0.8544 0.158 Uiso 1 1 calc R U . . .
H20B H -0.0150 0.8555 0.7595 0.158 Uiso 1 1 calc R U . . .
H20C H -0.0766 0.7691 0.7571 0.158 Uiso 1 1 calc R U . . .
C21 C 0.0845(4) 0.5936(3) 0.9010(2) 0.1125(15) Uani 1 1 d . . . . .
H21A H 0.0287 0.6051 0.9565 0.169 Uiso 1 1 calc R U . . .
H21B H 0.0431 0.5683 0.8611 0.169 Uiso 1 1 calc R U . . .
H21C H 0.1703 0.5404 0.9260 0.169 Uiso 1 1 calc R U . . .
C22 C 0.35741(18) 0.76871(15) 0.75689(15) 0.0293(4) Uani 1 1 d . . . . .
C23 C 0.48687(18) 0.77134(15) 0.75116(15) 0.0295(4) Uani 1 1 d . . . . .
C24 C 0.59058(18) 0.68431(15) 0.73507(15) 0.0297(5) Uani 1 1 d . . . . .
C25 C 0.50798(19) 0.86845(15) 0.76295(15) 0.0299(5) Uani 1 1 d . . . . .
H25A H 0.5904 0.8755 0.7292 0.036 Uiso 1 1 calc R U . . .
C26 C 0.39092(19) 0.96921(15) 0.71131(15) 0.0323(5) Uani 1 1 d . . . . .
H26A H 0.4037 1.0320 0.7208 0.039 Uiso 1 1 calc R U . . .
C27 C 0.26350(19) 0.95822(15) 0.76149(16) 0.0328(5) Uani 1 1 d . . . . .
C28 C 0.2521(2) 0.96432(16) 0.86802(16) 0.0376(5) Uani 1 1 d . . . . .
C29 C 0.1339(2) 0.9334(2) 0.9225(2) 0.0557(7) Uani 1 1 d . . . . .
H29A H 0.1301 0.9382 0.9891 0.083 Uiso 1 1 calc R U . . .
H29B H 0.0521 0.9822 0.8861 0.083 Uiso 1 1 calc R U . . .
H29C H 0.1454 0.8604 0.9266 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2319(3) 1.08041(18) 0.8661(2) 0.0560(7) Uani 1 1 d . . . . .
H30A H 0.2249 1.0829 0.9337 0.084 Uiso 1 1 calc R U . . .
H30B H 0.3069 1.1006 0.8350 0.084 Uiso 1 1 calc R U . . .
H30C H 0.1514 1.1301 0.8285 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3839(2) 0.88795(17) 0.92674(18) 0.0393(5) Uani 1 1 d . . . . .
C32 C 0.5202(2) 0.85996(16) 0.87483(16) 0.0361(5) Uani 1 1 d . . . . .
C33 C 0.6099(2) 0.74638(19) 0.93600(18) 0.0532(6) Uani 1 1 d . . . . .
H33A H 0.6948 0.7281 0.9044 0.080 Uiso 1 1 calc R U . . .
H33B H 0.6232 0.7451 1.0028 0.080 Uiso 1 1 calc R U . . .
H33C H 0.5679 0.6945 0.9392 0.080 Uiso 1 1 calc R U . . .
C34 C 0.5848(2) 0.9421(2) 0.8799(2) 0.0531(6) Uani 1 1 d . . . . .
H34A H 0.5302 1.0143 0.8419 0.080 Uiso 1 1 calc R U . . .
H34B H 0.5917 0.9378 0.9487 0.080 Uiso 1 1 calc R U . . .
H34C H 0.6725 0.9253 0.8522 0.080 Uiso 1 1 calc R U . . .
C35 C 0.3547(2) 0.99850(18) 0.60150(17) 0.0435(5) Uani 1 1 d . . . . .
H35A H 0.3690 0.9339 0.5834 0.052 Uiso 1 1 calc R U . . .
H35B H 0.4068 1.0399 0.5581 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2056(2) 1.06734(18) 0.59455(18) 0.0466(6) Uani 1 1 d . . . . .
C37 C 0.1242(3) 1.0410(3) 0.5310(2) 0.0821(10) Uani 1 1 d . . . . .
H37A H 0.1522 1.0600 0.4626 0.123 Uiso 1 1 calc R U . . .
H37B H 0.1376 0.9647 0.5561 0.123 Uiso 1 1 calc R U . . .
H37C H 0.0311 1.0816 0.5340 0.123 Uiso 1 1 calc R U . . .
C38 C 0.1821(3) 1.1881(2) 0.5634(2) 0.0722(8) Uani 1 1 d . . . . .
H38A H 0.2110 1.2123 0.4958 0.108 Uiso 1 1 calc R U . . .
H38B H 0.0885 1.2269 0.5669 0.108 Uiso 1 1 calc R U . . .
H38C H 0.2321 1.2014 0.6079 0.108 Uiso 1 1 calc R U . . .
C39 C -0.0125(3) 0.5350(3) 0.5995(3) 0.0613(7) Uani 1 1 d . . . . .
H39C H 0.043(4) 0.459(3) 0.624(3) 0.135(15) Uiso 1 1 d . . . . .
H9 H 0.000(3) 0.612(3) 0.682(2) 0.097(11) Uiso 1 1 d . . . . .
H39B H 0.046(4) 0.572(3) 0.550(3) 0.118(12) Uiso 1 1 d . . . . .
H39A H -0.093(4) 0.540(3) 0.564(3) 0.113(12) Uiso 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
O1 C1 1.207(2) . ?
O2 C3 1.217(2) . ?
O3 C5 1.364(2) . ?
O3 C16 1.389(2) . ?
O4 C18 1.211(2) . ?
O5 C24 1.356(2) . ?
O6 C22 1.363(2) . ?
O6 C27 1.479(2) . ?
O7 C31 1.209(3) . ?
O8 C27 1.384(2) . ?
O8 C36 1.469(3) . ?
O9 C39 1.397(3) . ?
C1 C2 1.517(3) . ?
C1 C6 1.522(3) . ?
C2 C3 1.525(3) . ?
C2 C7 1.534(3) . ?
C2 C8 1.535(3) . ?
C3 C4 1.462(3) . ?
C4 C5 1.331(3) . ?
C4 C11 1.512(3) . ?
C5 C6 1.505(3) . ?
C6 C10 1.530(3) . ?
C6 C9 1.538(3) . ?
C11 C15 1.510(3) . ?
C11 C12 1.555(3) . ?
C12 C13 1.520(3) . ?
C12 C14 1.521(3) . ?
C15 C16 1.377(3) . ?
C15 C24 1.400(3) . ?
C16 C17 1.395(3) . ?
C17 C22 1.398(3) . ?
C17 C18 1.491(3) . ?
C18 C19 1.499(3) . ?
C19 C21 1.517(4) . ?
C19 C20 1.524(4) . ?
C22 C23 1.389(3) . ?
C23 C24 1.390(3) . ?
C23 C25 1.505(3) . ?
C25 C26 1.521(3) . ?
C25 C32 1.558(3) . ?
C26 C27 1.505(3) . ?
C26 C35 1.516(3) . ?
C27 C28 1.524(3) . ?
C28 C29 1.531(3) . ?
C28 C30 1.540(3) . ?
C28 C31 1.541(3) . ?
C31 C32 1.547(3) . ?
C32 C33 1.528(3) . ?
C32 C34 1.548(3) . ?
C35 C36 1.534(3) . ?
C36 C37 1.509(3) . ?
C36 C38 1.517(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O3 C16 118.97(14) . . ?
C22 O6 C27 122.00(14) . . ?
C27 O8 C36 110.01(15) . . ?
O1 C1 C2 119.44(19) . . ?
O1 C1 C6 118.8(2) . . ?
C2 C1 C6 121.65(17) . . ?
C1 C2 C3 114.38(17) . . ?
C1 C2 C7 107.8(2) . . ?
C3 C2 C7 109.24(19) . . ?
C1 C2 C8 108.21(19) . . ?
C3 C2 C8 106.70(19) . . ?
C7 C2 C8 110.5(2) . . ?
O2 C3 C4 120.78(18) . . ?
O2 C3 C2 118.91(18) . . ?
C4 C3 C2 120.31(18) . . ?
C5 C4 C3 118.77(18) . . ?
C5 C4 C11 121.07(17) . . ?
C3 C4 C11 119.91(17) . . ?
C4 C5 O3 122.63(17) . . ?
C4 C5 C6 127.66(17) . . ?
O3 C5 C6 109.65(16) . . ?
C5 C6 C1 111.01(17) . . ?
C5 C6 C10 110.55(17) . . ?
C1 C6 C10 109.71(17) . . ?
C5 C6 C9 108.93(16) . . ?
C1 C6 C9 107.05(17) . . ?
C10 C6 C9 109.51(19) . . ?
C15 C11 C4 109.61(15) . . ?
C15 C11 C12 109.90(16) . . ?
C4 C11 C12 112.90(16) . . ?
C13 C12 C14 111.4(2) . . ?
C13 C12 C11 111.75(18) . . ?
C14 C12 C11 112.70(18) . . ?
C16 C15 C24 116.51(16) . . ?
C16 C15 C11 120.26(16) . . ?
C24 C15 C11 122.71(16) . . ?
C15 C16 O3 120.65(16) . . ?
C15 C16 C17 124.66(17) . . ?
O3 C16 C17 114.60(16) . . ?
C16 C17 C22 116.03(16) . . ?
C16 C17 C18 121.45(16) . . ?
C22 C17 C18 122.52(16) . . ?
O4 C18 C17 120.39(18) . . ?
O4 C18 C19 120.04(18) . . ?
C17 C18 C19 119.47(18) . . ?
C18 C19 C21 108.3(2) . . ?
C18 C19 C20 110.8(2) . . ?
C21 C19 C20 112.4(3) . . ?
O6 C22 C23 121.41(16) . . ?
O6 C22 C17 116.39(16) . . ?
C23 C22 C17 122.17(16) . . ?
C22 C23 C24 118.55(16) . . ?
C22 C23 C25 118.27(16) . . ?
C24 C23 C25 123.18(16) . . ?
O5 C24 C23 115.21(16) . . ?
O5 C24 C15 122.85(16) . . ?
C23 C24 C15 121.89(17) . . ?
C23 C25 C26 108.28(15) . . ?
C23 C25 C32 113.17(16) . . ?
C26 C25 C32 109.56(15) . . ?
C27 C26 C35 101.64(16) . . ?
C27 C26 C25 108.97(16) . . ?
C35 C26 C25 121.38(17) . . ?
O8 C27 O6 105.20(15) . . ?
O8 C27 C26 106.58(16) . . ?
O6 C27 C26 111.29(14) . . ?
O8 C27 C28 112.91(16) . . ?
O6 C27 C28 106.78(16) . . ?
C26 C27 C28 113.80(16) . . ?
C27 C28 C29 111.99(18) . . ?
C27 C28 C30 110.50(18) . . ?
C29 C28 C30 107.76(18) . . ?
C27 C28 C31 108.71(16) . . ?
C29 C28 C31 110.07(19) . . ?
C30 C28 C31 107.73(18) . . ?
O7 C31 C28 118.69(19) . . ?
O7 C31 C32 118.5(2) . . ?
C28 C31 C32 122.59(19) . . ?
C33 C32 C31 108.76(18) . . ?
C33 C32 C34 107.81(19) . . ?
C31 C32 C34 106.25(16) . . ?
C33 C32 C25 110.95(16) . . ?
C31 C32 C25 113.66(17) . . ?
C34 C32 C25 109.15(17) . . ?
C26 C35 C36 103.12(17) . . ?
O8 C36 C37 107.4(2) . . ?
O8 C36 C38 106.08(19) . . ?
C37 C36 C38 112.3(2) . . ?
O8 C36 C35 104.79(17) . . ?
C37 C36 C35 112.9(2) . . ?
C38 C36 C35 112.6(2) . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3+2_1f_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 1582658'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H44 O6'
_chemical_formula_sum            'C34 H44 O6'
_chemical_formula_weight         548.69
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.5410(2)
_cell_length_b                   16.4653(3)
_cell_length_c                   32.9338(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.7200(10)
_cell_angle_gamma                90
_cell_volume                     6227.12(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22536
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4930
_cell_measurement_theta_min      3.8360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            20250
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                19521
_reflns_number_total             20250
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 7501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         20250
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+11.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.887(4) 0.113(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C51-C45
 1.5 with sigma of 0.001
 C45-C50A
 1.5 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C50A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C50) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C45, C50, C51, C51A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C4(H4), C18(H18), C22(H22), C25(H25), C28(H28), C32(H32), C38(H38), C52(H52),
 C56(H56), C59(H59), C62(H62), C66(H66), C72(H72), C86(H86), C90(H90), C93(H93),
  C96(H96), C100(H100), C106(H106), C120(H120), C124(H124), C127(H127),
 C130(H130), C134(H134)
7.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C58(H58A,H58B), C92(H92A,H92B), C126(H12A,H12B)
7.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C60(H60), C61(H61), C94(H94), C95(H95), C128(H128),
 C129(H129)
7.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C97(H97A,H97B,H97C), C98(H98A,H98B,
 H98C), C99(H99A,H99B,H99C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C107(H10G,H10H,H10I), C108(H10J,H10K,H10L), C116(H11A,H11B,H11C), C117(H11D,
 H11E,H11F), C118(H11G,H11H,H11I), C119(H11J,H11K,H11L), C131(H13A,H13B,H13C),
 C132(H13D,H13E,H13F), C133(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,
 H13N,H13O), C51A(H51D,H51E,H51F), C50A(H50D,H50E,H50F)
7.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O13(H13), O19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7139(4) 0.1202(3) 0.31585(12) 0.0248(9) Uani 1 1 d . . . . .
H1 H 0.7309 0.0706 0.3162 0.037 Uiso 1 1 calc GR . . . .
O2 O 0.7078(4) -0.0230(3) 0.33720(13) 0.0303(10) Uani 1 1 d . . . . .
O3 O 0.5924(3) 0.0514(2) 0.44774(11) 0.0178(8) Uani 1 1 d . . . . .
O4 O 0.5788(4) 0.2602(3) 0.54370(13) 0.0295(10) Uani 1 1 d . . . . .
O5 O 0.6395(5) -0.0066(3) 0.58895(14) 0.0399(12) Uani 1 1 d . . . . .
O6 O 0.5848(3) 0.3241(2) 0.39716(12) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.6688(5) 0.1401(3) 0.35077(16) 0.0188(11) Uani 1 1 d . . . . .
C2 C 0.6470(4) 0.0792(3) 0.38011(17) 0.0175(11) Uani 1 1 d . . . . .
C3 C 0.6638(5) -0.0063(4) 0.36970(17) 0.0201(11) Uani 1 1 d . . . . .
C4 C 0.6225(5) -0.0766(3) 0.39398(18) 0.0227(12) Uani 1 1 d . . . . .
H4 H 0.6449 -0.0657 0.4236 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6819(6) -0.1569(4) 0.3824(2) 0.0298(14) Uani 1 1 d . . . . .
H5A H 0.6530 -0.1723 0.3545 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.6637 -0.2000 0.4013 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.7664 -0.1490 0.3842 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.4907(6) -0.0823(4) 0.3871(2) 0.0321(14) Uani 1 1 d . . . . .
H6A H 0.4565 -0.0296 0.3928 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.4631 -0.1235 0.4054 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.4674 -0.0976 0.3587 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.6059(4) 0.1083(3) 0.41706(16) 0.0146(10) Uani 1 1 d . . . . .
C8 C 0.5873(4) 0.0786(3) 0.48700(16) 0.0155(10) Uani 1 1 d . . . . .
C9 C 0.5602(4) 0.1567(3) 0.49499(16) 0.0159(11) Uani 1 1 d . . . . .
C10 C 0.5736(5) 0.1879(3) 0.53708(16) 0.0184(11) Uani 1 1 d . . . . .
C11 C 0.5781(5) 0.1276(3) 0.57208(18) 0.0234(12) Uani 1 1 d . . . . .
C12 C 0.6131(5) 0.0422(3) 0.56208(17) 0.0196(11) Uani 1 1 d . . . . .
C13 C 0.6094(5) 0.0117(3) 0.51733(17) 0.0181(11) Uani 1 1 d . . . . .
C14 C 0.7282(5) -0.0313(3) 0.51353(17) 0.0192(11) Uani 1 1 d . . . . .
H14A H 0.7300 -0.0520 0.4857 0.029 Uiso 1 1 calc GR . . . .
H14B H 0.7375 -0.0767 0.5329 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.7919 0.0076 0.5196 0.029 Uiso 1 1 calc GR . . . .
C15 C 0.5110(5) -0.0505(3) 0.51086(19) 0.0233(12) Uani 1 1 d . . . . .
H15A H 0.4358 -0.0225 0.5093 0.035 Uiso 1 1 calc GR . . . .
H15B H 0.5165 -0.0888 0.5338 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.5176 -0.0802 0.4854 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.4519(6) 0.1203(4) 0.5837(2) 0.0387(17) Uani 1 1 d . . . . .
H16A H 0.4232 0.1743 0.5904 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.4506 0.0846 0.6075 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.4020 0.0976 0.5607 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.6572(8) 0.1585(4) 0.6092(2) 0.0454(19) Uani 1 1 d . . . . .
H17A H 0.7381 0.1599 0.6026 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.6511 0.1220 0.6324 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.6328 0.2133 0.6163 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.5226(4) 0.2134(3) 0.46087(16) 0.0164(11) Uani 1 1 d . . . . .
H18 H 0.5516 0.2688 0.4690 0.020 Uiso 1 1 calc R . . . .
C19 C 0.5792(4) 0.1887(3) 0.42398(17) 0.0163(11) Uani 1 1 d . . . . .
C20 C 0.6022(4) 0.2439(3) 0.39330(16) 0.0153(10) Uani 1 1 d . . . . .
C21 C 0.6099(5) 0.3637(3) 0.35748(16) 0.0208(12) Uani 1 1 d . . . . .
C22 C 0.6659(5) 0.2964(3) 0.33307(17) 0.0201(11) Uani 1 1 d . . . . .
H22 H 0.7517 0.3065 0.3348 0.024 Uiso 1 1 calc R . . . .
C23 C 0.6457(4) 0.2214(3) 0.35738(16) 0.0164(10) Uani 1 1 d . . . . .
C24 C 0.6184(6) 0.2951(4) 0.28798(18) 0.0303(14) Uani 1 1 d . . . . .
H24A H 0.6499 0.2471 0.2747 0.036 Uiso 1 1 calc R . . . .
H24B H 0.6454 0.3442 0.2744 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4840(7) 0.2920(4) 0.2822(2) 0.0438(19) Uani 1 1 d . U . . .
H25 H 0.4608 0.2408 0.2956 0.053 Uiso 1 1 calc R . . . .
C26 C 0.4381(6) 0.3604(5) 0.3057(2) 0.0353(16) Uani 1 1 d . . . . .
H26 H 0.3638 0.3820 0.2963 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4942(5) 0.3925(4) 0.33852(19) 0.0300(14) Uani 1 1 d . . . . .
H27 H 0.4589 0.4369 0.3510 0.036 Uiso 1 1 calc R . . . .
C28 C 0.4261(8) 0.2896(6) 0.2383(3) 0.057(2) Uani 1 1 d . U . . .
H28 H 0.3399 0.2915 0.2396 0.068 Uiso 1 1 calc R . . . .
C29 C 0.4597(8) 0.3643(6) 0.2145(3) 0.056(2) Uani 1 1 d . U . . .
H29A H 0.4327 0.4135 0.2275 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.4234 0.3610 0.1863 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.5446 0.3664 0.2145 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.4546(11) 0.2089(7) 0.2188(4) 0.081(3) Uani 1 1 d . U . . .
H30A H 0.5355 0.2096 0.2122 0.121 Uiso 1 1 calc GR . . . .
H30B H 0.4024 0.2006 0.1938 0.121 Uiso 1 1 calc GR . . . .
H30C H 0.4442 0.1645 0.2380 0.121 Uiso 1 1 calc GR . . . .
C31 C 0.6914(5) 0.4335(4) 0.36969(19) 0.0247(12) Uani 1 1 d . . . . .
H31A H 0.6502 0.4744 0.3844 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.7182 0.4581 0.3452 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.7586 0.4133 0.3873 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.3883(5) 0.2186(4) 0.45110(18) 0.0227(12) Uani 1 1 d . . . . .
H32 H 0.3721 0.2614 0.4297 0.027 Uiso 1 1 calc R . . . .
C33 C 0.3344(5) 0.1394(4) 0.4338(2) 0.0268(13) Uani 1 1 d . . . . .
H33A H 0.3666 0.1263 0.4082 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.2498 0.1458 0.4287 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.3523 0.0954 0.4535 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.3258(6) 0.2444(4) 0.4885(2) 0.0305(14) Uani 1 1 d . . . . .
H34A H 0.3283 0.1995 0.5082 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.2446 0.2580 0.4797 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.3650 0.2919 0.5015 0.046 Uiso 1 1 calc GR . . . .
O7 O 0.3290(4) 0.8817(3) 0.18722(13) 0.0275(9) Uani 1 1 d . . . . .
H7 H 0.3411 0.9320 0.1874 0.041 Uiso 1 1 calc GR . . . .
O8 O 0.3108(4) 1.0249(3) 0.16356(14) 0.0363(11) Uani 1 1 d . . . . .
O9 O 0.1275(3) 0.9451(2) 0.05548(12) 0.0183(8) Uani 1 1 d . . . . .
O10 O 0.0387(4) 0.7354(3) -0.03829(13) 0.0331(10) Uani 1 1 d . . . . .
O11 O 0.0696(6) 0.9991(3) -0.08593(15) 0.0516(15) Uani 1 1 d . . . . .
O12 O 0.1466(3) 0.6755(2) 0.10990(12) 0.0211(8) Uani 1 1 d . . . . .
C35 C 0.2626(5) 0.8612(4) 0.15271(17) 0.0211(12) Uani 1 1 d . . . . .
C36 C 0.2227(5) 0.9193(4) 0.12251(17) 0.0203(11) Uani 1 1 d . . . . .
C37 C 0.2469(5) 1.0057(4) 0.13215(18) 0.0234(12) Uani 1 1 d . . . . .
C38 C 0.1909(5) 1.0758(4) 0.1068(2) 0.0283(13) Uani 1 1 d . . . . .
H38 H 0.1971 1.0646 0.0773 0.034 Uiso 1 1 calc R . . . .
C39 C 0.0609(6) 1.0803(4) 0.1141(2) 0.0323(14) Uani 1 1 d . . . . .
H39A H 0.0225 1.0290 0.1057 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.0237 1.1250 0.0981 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.0541 1.0897 0.1431 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.2501(7) 1.1566(4) 0.1181(2) 0.0379(16) Uani 1 1 d . . . . .
H40A H 0.2293 1.1742 0.1449 0.057 Uiso 1 1 calc GR . . . .
H40B H 0.2243 1.1976 0.0976 0.057 Uiso 1 1 calc GR . . . .
H40C H 0.3348 1.1501 0.1192 0.057 Uiso 1 1 calc GR . . . .
C41 C 0.1586(4) 0.8902(3) 0.08660(17) 0.0141(10) Uani 1 1 d . . . . .
C42 C 0.0947(4) 0.9160(3) 0.01674(17) 0.0164(11) Uani 1 1 d . . . . .
C43 C 0.0582(4) 0.8398(3) 0.01033(18) 0.0190(11) Uani 1 1 d . . . . .
C44 C 0.0408(5) 0.8077(4) -0.03181(19) 0.0265(13) Uani 1 1 d . . . . .
C45 C 0.0203(6) 0.8668(4) -0.0675(2) 0.0422(17) Uani 1 1 d D U . . .
C46 C 0.0644(5) 0.9533(4) -0.05805(19) 0.0261(13) Uani 1 1 d . . . . .
C47 C 0.1000(5) 0.9831(3) -0.01443(18) 0.0199(11) Uani 1 1 d . . . . .
C48 C 0.2235(5) 1.0203(4) -0.0139(2) 0.0247(12) Uani 1 1 d . . . . .
H48A H 0.2470 1.0432 0.0131 0.037 Uiso 1 1 calc GR . . . .
H48B H 0.2228 1.0634 -0.0345 0.037 Uiso 1 1 calc GR . . . .
H48C H 0.2788 0.9780 -0.0200 0.037 Uiso 1 1 calc GR . . . .
C49 C 0.0118(5) 1.0492(4) -0.0057(2) 0.0287(14) Uani 1 1 d . . . . .
H49A H -0.0634 1.0239 -0.0020 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.0022 1.0873 -0.0286 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.0402 1.0786 0.0192 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.0324(17) 0.8341(11) -0.1053(5) 0.052(4) Uani 0.54(2) 1 d . U P A 1
H50A H 0.1152 0.8259 -0.1083 0.079 Uiso 0.54(2) 1 calc GR . P A 1
H50B H -0.0011 0.8713 -0.1265 0.079 Uiso 0.54(2) 1 calc GR . P A 1
H50C H -0.0083 0.7818 -0.1079 0.079 Uiso 0.54(2) 1 calc GR . P A 1
C51 C -0.1085(7) 0.8812(11) -0.0689(6) 0.056(4) Uani 0.54(2) 1 d D U P A 1
H51A H -0.1494 0.8290 -0.0702 0.084 Uiso 0.54(2) 1 calc GR . P A 1
H51B H -0.1346 0.9134 -0.0932 0.084 Uiso 0.54(2) 1 calc GR . P A 1
H51C H -0.1256 0.9107 -0.0444 0.084 Uiso 0.54(2) 1 calc GR . P A 1
C52 C 0.0448(5) 0.7830(3) 0.04527(17) 0.0179(11) Uani 1 1 d . . . . .
H52 H 0.0679 0.7272 0.0371 0.021 Uiso 1 1 calc R . . . .
C53 C 0.1256(4) 0.8093(3) 0.08097(17) 0.0179(11) Uani 1 1 d . . . . .
C54 C 0.1673(5) 0.7559(3) 0.11193(17) 0.0175(11) Uani 1 1 d . . . . .
C55 C 0.1828(5) 0.6405(4) 0.15099(17) 0.0219(12) Uani 1 1 d . . . . .
C56 C 0.2686(5) 0.7046(4) 0.17195(18) 0.0217(12) Uani 1 1 d . . . . .
H56 H 0.3495 0.6891 0.1667 0.026 Uiso 1 1 calc R . . . .
C57 C 0.2344(4) 0.7800(4) 0.14695(17) 0.0193(11) Uani 1 1 d . . . . .
C58 C 0.2636(5) 0.7089(4) 0.21786(18) 0.0245(12) Uani 1 1 d . . . . .
H58A H 0.3187 0.7509 0.2294 0.029 Uiso 1 1 calc R . . . .
H58B H 0.2886 0.6561 0.2301 0.029 Uiso 1 1 calc R . . . .
C59 C 0.1407(6) 0.7290(4) 0.22942(18) 0.0302(14) Uani 1 1 d . . . . .
H59 H 0.1231 0.7865 0.2210 0.036 Uiso 1 1 calc R . . . .
C60 C 0.0537(5) 0.6754(5) 0.2052(2) 0.0337(15) Uani 1 1 d . . . . .
H60 H -0.0207 0.6696 0.2149 0.040 Uiso 1 1 calc R . . . .
C61 C 0.0725(5) 0.6361(4) 0.17185(19) 0.0293(14) Uani 1 1 d . . . . .
H61 H 0.0117 0.6022 0.1599 0.035 Uiso 1 1 calc R . . . .
C62 C 0.1297(6) 0.7228(4) 0.27566(19) 0.0317(14) Uani 1 1 d . . . . .
H62 H 0.0507 0.7438 0.2802 0.038 Uiso 1 1 calc R . . . .
C63 C 0.2174(7) 0.7769(4) 0.3000(2) 0.0376(16) Uani 1 1 d . . . . .
H63A H 0.2962 0.7561 0.2980 0.056 Uiso 1 1 calc GR . . . .
H63B H 0.2014 0.7774 0.3286 0.056 Uiso 1 1 calc GR . . . .
H63C H 0.2114 0.8322 0.2890 0.056 Uiso 1 1 calc GR . . . .
C64 C 0.1367(7) 0.6365(5) 0.2919(2) 0.0387(16) Uani 1 1 d . . . . .
H64A H 0.0717 0.6047 0.2787 0.058 Uiso 1 1 calc GR . . . .
H64B H 0.1325 0.6372 0.3214 0.058 Uiso 1 1 calc GR . . . .
H64C H 0.2105 0.6119 0.2859 0.058 Uiso 1 1 calc GR . . . .
C65 C 0.2380(6) 0.5596(4) 0.1446(2) 0.0339(15) Uani 1 1 d . . . . .
H65A H 0.1781 0.5211 0.1336 0.051 Uiso 1 1 calc GR . . . .
H65B H 0.2751 0.5394 0.1707 0.051 Uiso 1 1 calc GR . . . .
H65C H 0.2967 0.5656 0.1253 0.051 Uiso 1 1 calc GR . . . .
C66 C -0.0828(5) 0.7794(4) 0.0570(2) 0.0257(13) Uani 1 1 d . . . . .
H66 H -0.0845 0.7376 0.0789 0.031 Uiso 1 1 calc R . . . .
C67 C -0.1239(5) 0.8586(4) 0.0743(2) 0.0311(14) Uani 1 1 d . . . . .
H67A H -0.0732 0.8729 0.0989 0.047 Uiso 1 1 calc GR . . . .
H67B H -0.2041 0.8522 0.0812 0.047 Uiso 1 1 calc GR . . . .
H67C H -0.1210 0.9018 0.0539 0.047 Uiso 1 1 calc GR . . . .
C68 C -0.1700(5) 0.7520(4) 0.0213(2) 0.0375(17) Uani 1 1 d . . . . .
H68A H -0.1846 0.7969 0.0020 0.056 Uiso 1 1 calc GR . . . .
H68B H -0.2432 0.7360 0.0318 0.056 Uiso 1 1 calc GR . . . .
H68C H -0.1378 0.7057 0.0075 0.056 Uiso 1 1 calc GR . . . .
O13 O 0.8891(4) 0.0669(3) 0.45708(13) 0.0289(10) Uani 1 1 d . . . . .
H13 H 0.9466 0.0359 0.4622 0.043 Uiso 1 1 calc GR . . . .
O14 O 0.9432(5) -0.0292(3) 0.40432(14) 0.0368(11) Uani 1 1 d . . . . .
O15 O 1.0133(3) 0.1641(3) 0.33040(12) 0.0231(9) Uani 1 1 d . . . . .
O16 O 0.8921(4) 0.4231(3) 0.28720(14) 0.0357(11) Uani 1 1 d . . . . .
O17 O 1.0570(6) 0.2461(4) 0.19697(16) 0.0642(18) Uani 1 1 d . . . . .
O18 O 0.9088(3) 0.3435(2) 0.43576(11) 0.0205(8) Uani 1 1 d . . . . .
C69 C 0.9181(5) 0.1276(3) 0.43257(17) 0.0206(12) Uani 1 1 d . . . . .
C70 C 0.9621(5) 0.1107(3) 0.39420(17) 0.0205(12) Uani 1 1 d . . . . .
C71 C 0.9821(5) 0.0259(4) 0.3843(2) 0.0268(13) Uani 1 1 d . . . . .
C72 C 1.0628(8) -0.0013(5) 0.3537(3) 0.056(2) Uani 1 1 d . . . . .
H72 H 1.0944 0.0458 0.3391 0.068 Uiso 1 1 calc R . . . .
C73 C 1.0046(7) -0.0612(8) 0.3246(3) 0.073(3) Uani 1 1 d . . . . .
H73A H 0.9906 -0.1116 0.3392 0.109 Uiso 1 1 calc GR . . . .
H73B H 1.0547 -0.0726 0.3029 0.109 Uiso 1 1 calc GR . . . .
H73C H 0.9302 -0.0390 0.3126 0.109 Uiso 1 1 calc GR . . . .
C74 C 1.1649(8) -0.0508(6) 0.3800(3) 0.064(3) Uani 1 1 d . . . . .
H74A H 1.1983 -0.0170 0.4027 0.096 Uiso 1 1 calc GR . . . .
H74B H 1.2258 -0.0650 0.3625 0.096 Uiso 1 1 calc GR . . . .
H74C H 1.1327 -0.1006 0.3907 0.096 Uiso 1 1 calc GR . . . .
C75 C 0.9811(4) 0.1808(3) 0.36973(17) 0.0170(11) Uani 1 1 d . . . . .
C76 C 1.0004(5) 0.2247(4) 0.30171(17) 0.0236(12) Uani 1 1 d . . . . .
C77 C 0.9812(5) 0.3026(4) 0.31115(17) 0.0211(12) Uani 1 1 d . . . . .
C78 C 0.9409(5) 0.3590(4) 0.27910(18) 0.0269(13) Uani 1 1 d . . . . .
C79 C 0.9560(7) 0.3408(5) 0.23417(19) 0.0362(16) Uani 1 1 d . . . . .
C80 C 1.0132(7) 0.2598(5) 0.2280(2) 0.0390(17) Uani 1 1 d . . . . .
C81 C 1.0095(6) 0.1908(4) 0.25924(19) 0.0286(14) Uani 1 1 d . . . . .
C82 C 1.1234(6) 0.1406(5) 0.2598(2) 0.0420(18) Uani 1 1 d . . . . .
H82A H 1.1894 0.1738 0.2710 0.063 Uiso 1 1 calc GR . . . .
H82B H 1.1352 0.1242 0.2319 0.063 Uiso 1 1 calc GR . . . .
H82C H 1.1175 0.0922 0.2767 0.063 Uiso 1 1 calc GR . . . .
C83 C 0.9041(7) 0.1353(5) 0.24583(19) 0.0379(16) Uani 1 1 d . . . . .
H83A H 0.9054 0.0879 0.2639 0.057 Uiso 1 1 calc GR . . . .
H83B H 0.9087 0.1173 0.2177 0.057 Uiso 1 1 calc GR . . . .
H83C H 0.8317 0.1657 0.2475 0.057 Uiso 1 1 calc GR . . . .
C84 C 0.8343(8) 0.3402(6) 0.2100(2) 0.054(2) Uani 1 1 d . . . . .
H84A H 0.7846 0.3005 0.2222 0.080 Uiso 1 1 calc GR . . . .
H84B H 0.8416 0.3253 0.1816 0.080 Uiso 1 1 calc GR . . . .
H84C H 0.7993 0.3943 0.2110 0.080 Uiso 1 1 calc GR . . . .
C85 C 1.0320(9) 0.4080(6) 0.2187(3) 0.060(2) Uani 1 1 d . . . . .
H85A H 0.9919 0.4603 0.2199 0.090 Uiso 1 1 calc GR . . . .
H85B H 1.0465 0.3965 0.1905 0.090 Uiso 1 1 calc GR . . . .
H85C H 1.1063 0.4103 0.2359 0.090 Uiso 1 1 calc GR . . . .
C86 C 0.9895(5) 0.3310(3) 0.35504(17) 0.0180(11) Uani 1 1 d . . . . .
H86 H 0.9273 0.3724 0.3577 0.022 Uiso 1 1 calc R . . . .
C87 C 0.9662(4) 0.2587(3) 0.38127(16) 0.0174(11) Uani 1 1 d . . . . .
C88 C 0.9279(4) 0.2695(3) 0.42051(17) 0.0175(11) Uani 1 1 d . . . . .
C89 C 0.8874(5) 0.3317(4) 0.47956(17) 0.0199(11) Uani 1 1 d . . . . .
C90 C 0.8539(4) 0.2401(3) 0.48265(16) 0.0181(11) Uani 1 1 d . . . . .
H90 H 0.7672 0.2348 0.4787 0.022 Uiso 1 1 calc R . . . .
C91 C 0.9051(5) 0.2060(4) 0.44564(16) 0.0197(12) Uani 1 1 d . . . . .
C92 C 0.8989(5) 0.2035(4) 0.52378(16) 0.0205(12) Uani 1 1 d . . . . .
H92A H 0.8589 0.2301 0.5454 0.025 Uiso 1 1 calc R . . . .
H92B H 0.8784 0.1451 0.5237 0.025 Uiso 1 1 calc R . . . .
C93 C 1.0287(5) 0.2120(4) 0.53396(17) 0.0229(12) Uani 1 1 d . . . . .
H93 H 1.0661 0.1782 0.5137 0.027 Uiso 1 1 calc R . . . .
C94 C 1.0640(5) 0.2984(4) 0.52709(17) 0.0209(12) Uani 1 1 d . . . . .
H94 H 1.1365 0.3164 0.5402 0.025 Uiso 1 1 calc R . . . .
C95 C 1.0008(5) 0.3512(4) 0.50389(17) 0.0218(12) Uani 1 1 d . . . . .
H95 H 1.0294 0.4051 0.5026 0.026 Uiso 1 1 calc R . . . .
C96 C 1.0764(5) 0.1813(4) 0.57627(19) 0.0285(13) Uani 1 1 d . . . . .
H96 H 1.1622 0.1915 0.5791 0.034 Uiso 1 1 calc R . . . .
C97 C 1.0258(6) 0.2281(5) 0.61091(19) 0.0362(16) Uani 1 1 d . . . . .
H97A H 1.0355 0.2866 0.6068 0.054 Uiso 1 1 calc GR . . . .
H97B H 1.0669 0.2121 0.6372 0.054 Uiso 1 1 calc GR . . . .
H97C H 0.9428 0.2154 0.6108 0.054 Uiso 1 1 calc GR . . . .
C98 C 1.0594(8) 0.0900(5) 0.5811(3) 0.054(2) Uani 1 1 d . . . . .
H98A H 0.9767 0.0767 0.5753 0.080 Uiso 1 1 calc GR . . . .
H98B H 1.0865 0.0739 0.6091 0.080 Uiso 1 1 calc GR . . . .
H98C H 1.1043 0.0609 0.5619 0.080 Uiso 1 1 calc GR . . . .
C99 C 0.7917(6) 0.3895(4) 0.48766(19) 0.0307(14) Uani 1 1 d . . . . .
H99A H 0.8197 0.4454 0.4859 0.046 Uiso 1 1 calc GR . . . .
H99B H 0.7683 0.3796 0.5150 0.046 Uiso 1 1 calc GR . . . .
H99C H 0.7248 0.3811 0.4674 0.046 Uiso 1 1 calc GR . . . .
C100 C 1.1094(5) 0.3705(4) 0.36873(19) 0.0268(13) Uani 1 1 d . . . . .
H100 H 1.1093 0.3857 0.3981 0.032 Uiso 1 1 calc R . . . .
C101 C 1.1288(6) 0.4478(4) 0.3453(2) 0.0355(15) Uani 1 1 d . . . . .
H10A H 1.1408 0.4341 0.3170 0.053 Uiso 1 1 calc GR . . . .
H10B H 1.1977 0.4760 0.3581 0.053 Uiso 1 1 calc GR . . . .
H10C H 1.0605 0.4831 0.3455 0.053 Uiso 1 1 calc GR . . . .
C102 C 1.2099(6) 0.3108(5) 0.3657(3) 0.0423(19) Uani 1 1 d . . . . .
H10D H 1.2004 0.2641 0.3835 0.063 Uiso 1 1 calc GR . . . .
H10E H 1.2840 0.3379 0.3741 0.063 Uiso 1 1 calc GR . . . .
H10F H 1.2096 0.2921 0.3374 0.063 Uiso 1 1 calc GR . . . .
O19 O 0.4142(4) 0.9191(3) 0.04398(13) 0.0321(10) Uani 1 1 d . . . . .
H19 H 0.4381 0.9641 0.0536 0.048 Uiso 1 1 calc GR . . . .
O20 O 0.5081(5) 1.0162(3) 0.09426(15) 0.0408(12) Uani 1 1 d . . . . .
O21 O 0.6237(3) 0.8235(2) 0.16882(12) 0.0220(9) Uani 1 1 d . . . . .
O22 O 0.5173(4) 0.5746(3) 0.22042(14) 0.0353(11) Uani 1 1 d . . . . .
O23 O 0.7849(5) 0.7454(3) 0.29757(16) 0.0540(16) Uani 1 1 d . . . . .
O24 O 0.4337(3) 0.6440(2) 0.06859(11) 0.0213(8) Uani 1 1 d . . . . .
C103 C 0.4561(5) 0.8591(4) 0.06896(17) 0.0215(12) Uani 1 1 d . . . . .
C104 C 0.5274(5) 0.8758(4) 0.10661(18) 0.0212(12) Uani 1 1 d . . . . .
C105 C 0.5596(6) 0.9612(4) 0.1148(2) 0.0307(14) Uani 1 1 d . . . . .
C106 C 0.6608(7) 0.9881(4) 0.1431(3) 0.0439(19) Uani 1 1 d . . . . .
H106 H 0.7054 0.9399 0.1547 0.053 Uiso 1 1 calc R . . . .
C107 C 0.6159(7) 1.0370(7) 0.1771(3) 0.065(3) Uani 1 1 d . . . . .
H10G H 0.5639 1.0798 0.1654 0.097 Uiso 1 1 calc GR . . . .
H10H H 0.6816 1.0616 0.1938 0.097 Uiso 1 1 calc GR . . . .
H10I H 0.5730 1.0012 0.1941 0.097 Uiso 1 1 calc GR . . . .
C108 C 0.7404(8) 1.0429(6) 0.1198(3) 0.060(2) Uani 1 1 d . . . . .
H10J H 0.7615 1.0143 0.0955 0.090 Uiso 1 1 calc GR . . . .
H10K H 0.8112 1.0561 0.1375 0.090 Uiso 1 1 calc GR . . . .
H10L H 0.6990 1.0932 0.1115 0.090 Uiso 1 1 calc GR . . . .
C109 C 0.5602(4) 0.8077(3) 0.13143(16) 0.0162(11) Uani 1 1 d . . . . .
C110 C 0.6322(5) 0.7641(4) 0.19824(17) 0.0221(12) Uani 1 1 d . . . . .
C111 C 0.6004(5) 0.6864(3) 0.19054(17) 0.0196(11) Uani 1 1 d . . . . .
C112 C 0.5823(5) 0.6323(4) 0.22524(17) 0.0244(12) Uani 1 1 d . . . . .
C113 C 0.6505(6) 0.6495(4) 0.26649(19) 0.0328(15) Uani 1 1 d . . . . .
C114 C 0.7102(6) 0.7312(4) 0.26963(18) 0.0312(15) Uani 1 1 d . . . . .
C115 C 0.6732(5) 0.7992(4) 0.23956(19) 0.0276(14) Uani 1 1 d . . . . .
C116 C 0.5727(6) 0.8469(4) 0.25681(19) 0.0330(15) Uani 1 1 d . . . . .
H11A H 0.5476 0.8914 0.2382 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.6002 0.8692 0.2836 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.5071 0.8102 0.2595 0.049 Uiso 1 1 calc GR . . . .
C117 C 0.7780(7) 0.8561(5) 0.2364(2) 0.0457(19) Uani 1 1 d . . . . .
H11D H 0.8398 0.8266 0.2243 0.069 Uiso 1 1 calc GR . . . .
H11E H 0.8073 0.8752 0.2636 0.069 Uiso 1 1 calc GR . . . .
H11F H 0.7535 0.9028 0.2191 0.069 Uiso 1 1 calc GR . . . .
C118 C 0.5685(8) 0.6415(6) 0.3003(2) 0.050(2) Uani 1 1 d . . . . .
H11G H 0.5077 0.6832 0.2966 0.075 Uiso 1 1 calc GR . . . .
H11H H 0.6130 0.6487 0.3270 0.075 Uiso 1 1 calc GR . . . .
H11I H 0.5324 0.5876 0.2990 0.075 Uiso 1 1 calc GR . . . .
C119 C 0.7466(8) 0.5824(5) 0.2725(2) 0.047(2) Uani 1 1 d . . . . .
H11J H 0.7099 0.5287 0.2706 0.070 Uiso 1 1 calc GR . . . .
H11K H 0.7903 0.5888 0.2994 0.070 Uiso 1 1 calc GR . . . .
H11L H 0.7997 0.5877 0.2512 0.070 Uiso 1 1 calc GR . . . .
C120 C 0.5693(4) 0.6566(3) 0.14772(16) 0.0174(11) Uani 1 1 d . . . . .
H120 H 0.5009 0.6194 0.1480 0.021 Uiso 1 1 calc R . . . .
C121 C 0.5316(4) 0.7288(3) 0.12140(16) 0.0166(11) Uani 1 1 d . . . . .
C122 C 0.4673(4) 0.7182(4) 0.08291(16) 0.0167(11) Uani 1 1 d . . . . .
C123 C 0.3888(5) 0.6550(4) 0.02468(17) 0.0238(13) Uani 1 1 d . . . . .
C124 C 0.3569(5) 0.7462(4) 0.02153(17) 0.0231(12) Uani 1 1 d . . . . .
H124 H 0.2731 0.7525 0.0262 0.028 Uiso 1 1 calc R . . . .
C125 C 0.4308(5) 0.7808(4) 0.05779(17) 0.0211(12) Uani 1 1 d . . . . .
C126 C 0.3751(5) 0.7813(4) -0.02079(18) 0.0288(14) Uani 1 1 d . . . . .
H12A H 0.3245 0.7522 -0.0420 0.035 Uiso 1 1 calc R . . . .
H12B H 0.3525 0.8393 -0.0218 0.035 Uiso 1 1 calc R . . . .
C127 C 0.5014(5) 0.7733(4) -0.02964(18) 0.0270(13) Uani 1 1 d . . . . .
H127 H 0.5489 0.8076 -0.0092 0.032 Uiso 1 1 calc R . . . .
C128 C 0.5409(5) 0.6870(4) -0.02258(19) 0.0261(13) Uani 1 1 d . . . . .
H128 H 0.6054 0.6685 -0.0358 0.031 Uiso 1 1 calc R . . . .
C129 C 0.4907(5) 0.6349(4) 0.00110(18) 0.0242(12) Uani 1 1 d . . . . .
H129 H 0.5211 0.5813 0.0033 0.029 Uiso 1 1 calc R . . . .
C130 C 0.5261(7) 0.8037(4) -0.0725(2) 0.0362(15) Uani 1 1 d . . . . .
H130 H 0.6097 0.7918 -0.0757 0.043 Uiso 1 1 calc R . . . .
C131 C 0.4531(7) 0.7596(5) -0.10672(19) 0.0432(18) Uani 1 1 d . . . . .
H13A H 0.4557 0.7011 -0.1014 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.4843 0.7708 -0.1328 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.3724 0.7786 -0.1080 0.065 Uiso 1 1 calc GR . . . .
C132 C 0.5093(9) 0.8953(5) -0.0770(3) 0.056(2) Uani 1 1 d . . . . .
H13D H 0.4291 0.9095 -0.0724 0.084 Uiso 1 1 calc GR . . . .
H13E H 0.5244 0.9120 -0.1045 0.084 Uiso 1 1 calc GR . . . .
H13F H 0.5635 0.9233 -0.0569 0.084 Uiso 1 1 calc GR . . . .
C133 C 0.2877(6) 0.5975(5) 0.01615(19) 0.0348(16) Uani 1 1 d . . . . .
H13G H 0.3151 0.5414 0.0201 0.052 Uiso 1 1 calc GR . . . .
H13H H 0.2535 0.6046 -0.0121 0.052 Uiso 1 1 calc GR . . . .
H13I H 0.2288 0.6091 0.0348 0.052 Uiso 1 1 calc GR . . . .
C134 C 0.6690(5) 0.6083(4) 0.12989(17) 0.0210(12) Uani 1 1 d . . . . .
H134 H 0.6393 0.5915 0.1016 0.025 Uiso 1 1 calc R . . . .
C135 C 0.7006(6) 0.5315(4) 0.1538(2) 0.0333(15) Uani 1 1 d . . . . .
H13J H 0.7256 0.5454 0.1822 0.050 Uiso 1 1 calc GR . . . .
H13K H 0.7641 0.5036 0.1418 0.050 Uiso 1 1 calc GR . . . .
H13L H 0.6325 0.4957 0.1527 0.050 Uiso 1 1 calc GR . . . .
C136 C 0.7743(5) 0.6608(4) 0.1266(2) 0.0314(14) Uani 1 1 d . . . . .
H13M H 0.7512 0.7102 0.1112 0.047 Uiso 1 1 calc GR . . . .
H13N H 0.8316 0.6309 0.1124 0.047 Uiso 1 1 calc GR . . . .
H13O H 0.8088 0.6756 0.1540 0.047 Uiso 1 1 calc GR . . . .
C51A C -0.0853(15) 0.8580(11) -0.0919(6) 0.043(4) Uani 0.46(2) 1 d . U P A 2
H51D H -0.0942 0.8015 -0.1011 0.065 Uiso 0.46(2) 1 calc GR . P A 2
H51E H -0.0859 0.8938 -0.1157 0.065 Uiso 0.46(2) 1 calc GR . P A 2
H51F H -0.1497 0.8725 -0.0761 0.065 Uiso 0.46(2) 1 calc GR . P A 2
C50A C 0.1017(17) 0.8406(14) -0.0979(6) 0.061(5) Uani 0.46(2) 1 d D U P A 2
H50D H 0.1821 0.8425 -0.0851 0.092 Uiso 0.46(2) 1 calc GR . P A 2
H50E H 0.0935 0.8772 -0.1214 0.092 Uiso 0.46(2) 1 calc GR . P A 2
H50F H 0.0826 0.7850 -0.1069 0.092 Uiso 0.46(2) 1 calc GR . P A 2


_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 H1 0.8400 . ?
O1 C1 1.349(7) . ?
O2 C3 1.260(7) . ?
O3 C7 1.399(6) . ?
O3 C8 1.375(7) . ?
O4 C10 1.212(7) . ?
O5 C12 1.212(7) . ?
O6 C20 1.344(6) . ?
O6 C21 1.514(6) . ?
C1 C2 1.432(8) . ?
C1 C23 1.387(8) . ?
C2 C3 1.467(8) . ?
C2 C7 1.432(8) . ?
C3 C4 1.510(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.554(8) . ?
C4 C6 1.518(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C19 1.382(8) . ?
C8 C9 1.355(8) . ?
C8 C13 1.492(8) . ?
C9 C10 1.472(7) . ?
C9 C18 1.492(7) . ?
C10 C11 1.518(8) . ?
C11 C12 1.508(8) . ?
C11 C16 1.547(9) . ?
C11 C17 1.538(9) . ?
C12 C13 1.554(8) . ?
C13 C14 1.560(7) . ?
C13 C15 1.529(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.492(8) . ?
C18 C32 1.553(7) . ?
C19 C20 1.404(8) . ?
C20 C23 1.381(8) . ?
C21 C22 1.548(8) . ?
C21 C27 1.494(8) . ?
C21 C31 1.515(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.501(8) . ?
C22 C24 1.531(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.545(11) . ?
C25 H25 1.0000 . ?
C25 C26 1.493(11) . ?
C25 C28 1.533(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.315(10) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.529(13) . ?
C28 C30 1.525(15) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.530(8) . ?
C32 C34 1.548(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C35 1.348(7) . ?
O8 C37 1.250(7) . ?
O9 C41 1.386(6) . ?
O9 C42 1.380(7) . ?
O10 C44 1.208(7) . ?
O11 C46 1.195(8) . ?
O12 C54 1.346(7) . ?
O12 C55 1.492(6) . ?
C35 C36 1.424(8) . ?
C35 C57 1.385(8) . ?
C36 C37 1.478(8) . ?
C36 C41 1.414(8) . ?
C37 C38 1.529(9) . ?
C38 H38 1.0000 . ?
C38 C39 1.544(9) . ?
C38 C40 1.526(9) . ?
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 C53 1.393(7) . ?
C42 C43 1.334(8) . ?
C42 C47 1.514(8) . ?
C43 C44 1.480(8) . ?
C43 C52 1.503(8) . ?
C44 C45 1.527(9) . ?
C45 C46 1.533(9) . ?
C45 C50 1.374(18) . ?
C45 C51 1.5017(14) . ?
C45 C51A 1.399(18) . ?
C45 C50A 1.5010(14) . ?
C46 C47 1.535(8) . ?
C47 C48 1.550(8) . ?
C47 C49 1.537(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.491(7) . ?
C52 C66 1.560(8) . ?
C53 C54 1.395(8) . ?
C54 C57 1.381(8) . ?
C55 C56 1.560(8) . ?
C55 C61 1.508(9) . ?
C55 C65 1.500(9) . ?
C56 H56 1.0000 . ?
C56 C57 1.519(8) . ?
C56 C58 1.521(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.541(9) . ?
C59 H59 1.0000 . ?
C59 C60 1.504(10) . ?
C59 C62 1.544(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.312(10) . ?
C61 H61 0.9500 . ?
C62 H62 1.0000 . ?
C62 C63 1.516(10) . ?
C62 C64 1.517(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.517(9) . ?
C66 C68 1.535(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O13 H13 0.8400 . ?
O13 C69 1.348(7) . ?
O14 C71 1.234(8) . ?
O15 C75 1.410(7) . ?
O15 C76 1.371(7) . ?
O16 C78 1.237(8) . ?
O17 C80 1.205(9) . ?
O18 C88 1.344(7) . ?
O18 C89 1.500(7) . ?
C69 C70 1.435(8) . ?
C69 C91 1.373(8) . ?
C70 C71 1.458(8) . ?
C70 C75 1.436(8) . ?
C71 C72 1.507(10) . ?
C72 H72 1.0000 . ?
C72 C73 1.487(13) . ?
C72 C74 1.613(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C87 1.354(8) . ?
C76 C77 1.344(9) . ?
C76 C81 1.519(8) . ?
C77 C78 1.448(8) . ?
C77 C86 1.513(8) . ?
C78 C79 1.537(8) . ?
C79 C80 1.512(10) . ?
C79 C84 1.544(11) . ?
C79 C85 1.531(11) . ?
C80 C81 1.537(10) . ?
C81 C82 1.551(9) . ?
C81 C83 1.549(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.511(8) . ?
C86 C100 1.554(8) . ?
C87 C88 1.418(8) . ?
C88 C91 1.375(8) . ?
C89 C90 1.562(8) . ?
C89 C95 1.500(8) . ?
C89 C99 1.502(8) . ?
C90 H90 1.0000 . ?
C90 C91 1.515(8) . ?
C90 C92 1.526(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.509(7) . ?
C93 H93 1.0000 . ?
C93 C94 1.503(9) . ?
C93 C96 1.532(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.327(8) . ?
C95 H95 0.9500 . ?
C96 H96 1.0000 . ?
C96 C97 1.539(10) . ?
C96 C98 1.525(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.516(9) . ?
C100 C102 1.532(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O19 H19 0.8400 . ?
O19 C103 1.345(7) . ?
O20 C105 1.246(8) . ?
O21 C109 1.393(6) . ?
O21 C110 1.373(7) . ?
O22 C112 1.211(8) . ?
O23 C114 1.219(8) . ?
O24 C122 1.352(7) . ?
O24 C123 1.497(6) . ?
C103 C104 1.444(8) . ?
C103 C125 1.364(9) . ?
C104 C105 1.472(9) . ?
C104 C109 1.417(8) . ?
C105 C106 1.488(10) . ?
C106 H106 1.0000 . ?
C106 C107 1.510(13) . ?
C106 C108 1.547(12) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C121 1.373(8) . ?
C110 C111 1.349(8) . ?
C110 C115 1.510(8) . ?
C111 C112 1.480(8) . ?
C111 C120 1.502(8) . ?
C112 C113 1.527(8) . ?
C113 C114 1.510(10) . ?
C113 C118 1.538(10) . ?
C113 C119 1.565(9) . ?
C114 C115 1.527(9) . ?
C115 C116 1.554(9) . ?
C115 C117 1.541(10) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H120 1.0000 . ?
C120 C121 1.510(8) . ?
C120 C134 1.560(7) . ?
C121 C122 1.414(7) . ?
C122 C125 1.362(8) . ?
C123 C124 1.547(9) . ?
C123 C129 1.509(8) . ?
C123 C133 1.507(8) . ?
C124 H124 1.0000 . ?
C124 C125 1.509(8) . ?
C124 C126 1.543(8) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C126 C127 1.520(9) . ?
C127 H127 1.0000 . ?
C127 C128 1.504(9) . ?
C127 C130 1.552(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.330(9) . ?
C129 H129 0.9500 . ?
C130 H130 1.0000 . ?
C130 C131 1.521(10) . ?
C130 C132 1.526(11) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.515(9) . ?
C134 C136 1.505(8) . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 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
C1 O1 H1 109.5 . . ?
C8 O3 C7 118.6(4) . . ?
C20 O6 C21 107.4(4) . . ?
O1 C1 C2 120.9(5) . . ?
O1 C1 C23 117.7(5) . . ?
C23 C1 C2 121.4(5) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C7 115.8(5) . . ?
C7 C2 C3 125.6(5) . . ?
O2 C3 C2 118.8(5) . . ?
O2 C3 C4 117.2(5) . . ?
C2 C3 C4 123.8(5) . . ?
C3 C4 H4 108.3 . . ?
C3 C4 C5 110.6(5) . . ?
C3 C4 C6 109.5(5) . . ?
C5 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C6 C4 C5 111.7(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C2 117.4(5) . . ?
C19 C7 O3 118.7(5) . . ?
C19 C7 C2 124.0(5) . . ?
O3 C8 C13 111.6(5) . . ?
C9 C8 O3 121.7(5) . . ?
C9 C8 C13 126.7(5) . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 C18 120.2(5) . . ?
C10 C9 C18 119.1(5) . . ?
O4 C10 C9 120.8(5) . . ?
O4 C10 C11 120.6(5) . . ?
C9 C10 C11 118.6(5) . . ?
C10 C11 C16 106.1(5) . . ?
C10 C11 C17 111.1(5) . . ?
C12 C11 C10 115.7(5) . . ?
C12 C11 C16 105.2(5) . . ?
C12 C11 C17 109.4(5) . . ?
C17 C11 C16 109.1(6) . . ?
O5 C12 C11 120.8(5) . . ?
O5 C12 C13 117.3(5) . . ?
C11 C12 C13 121.8(5) . . ?
C8 C13 C12 112.5(5) . . ?
C8 C13 C14 112.0(4) . . ?
C8 C13 C15 109.1(4) . . ?
C12 C13 C14 106.4(4) . . ?
C15 C13 C12 107.4(5) . . ?
C15 C13 C14 109.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18 107.8 . . ?
C9 C18 C19 109.0(4) . . ?
C9 C18 C32 113.6(4) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C32 110.8(4) . . ?
C32 C18 H18 107.8 . . ?
C7 C19 C18 121.2(5) . . ?
C7 C19 C20 116.1(5) . . ?
C20 C19 C18 122.6(5) . . ?
O6 C20 C19 121.8(5) . . ?
O6 C20 C23 114.5(5) . . ?
C23 C20 C19 123.7(5) . . ?
O6 C21 C22 105.4(4) . . ?
O6 C21 C31 105.3(4) . . ?
C27 C21 O6 105.0(4) . . ?
C27 C21 C22 114.4(5) . . ?
C27 C21 C31 112.0(5) . . ?
C31 C21 C22 113.6(5) . . ?
C21 C22 H22 108.3 . . ?
C23 C22 C21 102.5(4) . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 116.5(5) . . ?
C24 C22 C21 112.7(5) . . ?
C24 C22 H22 108.3 . . ?
C1 C23 C22 131.9(5) . . ?
C20 C23 C1 119.0(5) . . ?
C20 C23 C22 109.0(5) . . ?
C22 C24 H24A 109.2 . . ?
C22 C24 H24B 109.2 . . ?
C22 C24 C25 112.2(6) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25 106.4 . . ?
C26 C25 C24 108.4(5) . . ?
C26 C25 H25 106.4 . . ?
C26 C25 C28 111.4(6) . . ?
C28 C25 C24 117.1(7) . . ?
C28 C25 H25 106.4 . . ?
C25 C26 H26 118.0 . . ?
C27 C26 C25 123.9(6) . . ?
C27 C26 H26 118.0 . . ?
C21 C27 H27 117.9 . . ?
C26 C27 C21 124.2(6) . . ?
C26 C27 H27 117.9 . . ?
C25 C28 H28 107.5 . . ?
C29 C28 C25 110.7(7) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 C25 109.1(8) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 114.2(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32 107.3 . . ?
C33 C32 C18 112.9(5) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 109.0(5) . . ?
C34 C32 C18 112.6(5) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O7 H7 109.5 . . ?
C42 O9 C41 119.0(4) . . ?
C54 O12 C55 107.6(4) . . ?
O7 C35 C36 122.5(5) . . ?
O7 C35 C57 117.6(5) . . ?
C57 C35 C36 119.9(5) . . ?
C35 C36 C37 117.1(5) . . ?
C41 C36 C35 117.5(5) . . ?
C41 C36 C37 125.3(5) . . ?
O8 C37 C36 120.3(5) . . ?
O8 C37 C38 116.4(5) . . ?
C36 C37 C38 123.2(5) . . ?
C37 C38 H38 109.0 . . ?
C37 C38 C39 108.4(5) . . ?
C39 C38 H38 109.0 . . ?
C40 C38 C37 111.7(5) . . ?
C40 C38 H38 109.0 . . ?
C40 C38 C39 109.8(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C36 118.2(5) . . ?
O9 C41 C53 118.5(5) . . ?
C53 C41 C36 123.3(5) . . ?
O9 C42 C47 110.4(4) . . ?
C43 C42 O9 121.7(5) . . ?
C43 C42 C47 127.8(5) . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 C52 121.3(5) . . ?
C44 C43 C52 118.8(5) . . ?
O10 C44 C43 121.0(6) . . ?
O10 C44 C45 119.5(6) . . ?
C43 C44 C45 119.4(5) . . ?
C44 C45 C46 114.3(5) . . ?
C50 C45 C44 115.2(9) . . ?
C50 C45 C46 119.1(9) . . ?
C50 C45 C51 102.9(11) . . ?
C51 C45 C44 101.6(9) . . ?
C51 C45 C46 99.6(9) . . ?
C51A C45 C44 115.8(9) . . ?
C51A C45 C46 117.7(9) . . ?
C51A C45 C50A 98.9(12) . . ?
C50A C45 C44 105.7(10) . . ?
C50A C45 C46 100.7(11) . . ?
O11 C46 C45 118.1(6) . . ?
O11 C46 C47 119.2(6) . . ?
C45 C46 C47 122.7(5) . . ?
C42 C47 C46 112.1(5) . . ?
C42 C47 C48 112.4(4) . . ?
C42 C47 C49 108.5(5) . . ?
C46 C47 C48 107.3(5) . . ?
C46 C47 C49 106.4(5) . . ?
C49 C47 C48 110.1(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 H52 108.4 . . ?
C43 C52 C66 112.6(4) . . ?
C53 C52 C43 108.6(4) . . ?
C53 C52 H52 108.4 . . ?
C53 C52 C66 110.4(5) . . ?
C66 C52 H52 108.4 . . ?
C41 C53 C52 121.6(5) . . ?
C41 C53 C54 115.8(5) . . ?
C54 C53 C52 122.5(5) . . ?
O12 C54 C53 122.5(5) . . ?
O12 C54 C57 113.9(5) . . ?
C57 C54 C53 123.6(5) . . ?
O12 C55 C56 104.4(4) . . ?
O12 C55 C61 105.0(4) . . ?
O12 C55 C65 107.5(5) . . ?
C61 C55 C56 111.0(5) . . ?
C65 C55 C56 113.8(5) . . ?
C65 C55 C61 114.2(5) . . ?
C55 C56 H56 108.2 . . ?
C57 C56 C55 101.1(4) . . ?
C57 C56 H56 108.2 . . ?
C57 C56 C58 117.9(5) . . ?
C58 C56 C55 112.7(5) . . ?
C58 C56 H56 108.2 . . ?
C35 C57 C56 132.0(5) . . ?
C54 C57 C35 119.7(5) . . ?
C54 C57 C56 108.2(5) . . ?
C56 C58 H58A 109.1 . . ?
C56 C58 H58B 109.1 . . ?
C56 C58 C59 112.5(5) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C58 C59 H59 107.6 . . ?
C58 C59 C62 113.4(5) . . ?
C60 C59 C58 108.9(5) . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C62 111.6(5) . . ?
C62 C59 H59 107.6 . . ?
C59 C60 H60 117.4 . . ?
C61 C60 C59 125.2(6) . . ?
C61 C60 H60 117.4 . . ?
C55 C61 H61 117.5 . . ?
C60 C61 C55 125.1(6) . . ?
C60 C61 H61 117.5 . . ?
C59 C62 H62 106.8 . . ?
C63 C62 C59 111.4(6) . . ?
C63 C62 H62 106.8 . . ?
C63 C62 C64 110.8(5) . . ?
C64 C62 C59 113.8(5) . . ?
C64 C62 H62 106.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C65 H65A 109.5 . . ?
C55 C65 H65B 109.5 . . ?
C55 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C52 C66 H66 106.9 . . ?
C67 C66 C52 113.5(5) . . ?
C67 C66 H66 106.9 . . ?
C67 C66 C68 109.5(5) . . ?
C68 C66 C52 112.7(5) . . ?
C68 C66 H66 106.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 O13 H13 109.5 . . ?
C76 O15 C75 118.1(4) . . ?
C88 O18 C89 106.9(4) . . ?
O13 C69 C70 121.0(5) . . ?
O13 C69 C91 117.9(5) . . ?
C91 C69 C70 121.1(5) . . ?
C69 C70 C71 117.5(5) . . ?
C69 C70 C75 115.2(5) . . ?
C75 C70 C71 127.3(5) . . ?
O14 C71 C70 120.7(6) . . ?
O14 C71 C72 114.9(6) . . ?
C70 C71 C72 123.9(6) . . ?
C71 C72 H72 111.6 . . ?
C71 C72 C74 105.0(8) . . ?
C73 C72 C71 111.0(7) . . ?
C73 C72 H72 111.6 . . ?
C73 C72 C74 105.6(7) . . ?
C74 C72 H72 111.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O15 C75 C70 115.4(5) . . ?
C87 C75 O15 119.6(5) . . ?
C87 C75 C70 124.9(5) . . ?
O15 C76 C81 110.8(5) . . ?
C77 C76 O15 122.9(5) . . ?
C77 C76 C81 126.3(6) . . ?
C76 C77 C78 119.5(5) . . ?
C76 C77 C86 121.3(5) . . ?
C78 C77 C86 118.9(5) . . ?
O16 C78 C77 120.7(6) . . ?
O16 C78 C79 118.1(6) . . ?
C77 C78 C79 121.2(5) . . ?
C78 C79 C84 108.2(6) . . ?
C80 C79 C78 113.3(5) . . ?
C80 C79 C84 108.1(6) . . ?
C80 C79 C85 108.7(6) . . ?
C85 C79 C78 107.7(6) . . ?
C85 C79 C84 110.9(7) . . ?
O17 C80 C79 120.4(7) . . ?
O17 C80 C81 118.1(7) . . ?
C79 C80 C81 121.3(6) . . ?
C76 C81 C80 110.8(5) . . ?
C76 C81 C82 108.7(5) . . ?
C76 C81 C83 110.8(5) . . ?
C80 C81 C82 108.7(6) . . ?
C80 C81 C83 108.5(6) . . ?
C83 C81 C82 109.2(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C77 C86 H86 108.4 . . ?
C77 C86 C100 112.1(5) . . ?
C87 C86 C77 107.7(5) . . ?
C87 C86 H86 108.4 . . ?
C87 C86 C100 111.6(4) . . ?
C100 C86 H86 108.4 . . ?
C75 C87 C86 123.5(5) . . ?
C75 C87 C88 115.7(5) . . ?
C88 C87 C86 120.8(5) . . ?
O18 C88 C87 122.1(5) . . ?
O18 C88 C91 114.6(5) . . ?
C91 C88 C87 123.3(5) . . ?
O18 C89 C90 104.7(4) . . ?
O18 C89 C99 106.5(4) . . ?
C95 C89 O18 105.5(4) . . ?
C95 C89 C90 112.4(5) . . ?
C95 C89 C99 112.8(5) . . ?
C99 C89 C90 114.1(5) . . ?
C89 C90 H90 109.2 . . ?
C91 C90 C89 100.8(4) . . ?
C91 C90 H90 109.2 . . ?
C91 C90 C92 116.2(5) . . ?
C92 C90 C89 112.0(4) . . ?
C92 C90 H90 109.2 . . ?
C69 C91 C88 119.5(5) . . ?
C69 C91 C90 131.7(5) . . ?
C88 C91 C90 108.4(5) . . ?
C90 C92 H92A 108.8 . . ?
C90 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C93 C92 C90 113.8(5) . . ?
C93 C92 H92A 108.8 . . ?
C93 C92 H92B 108.8 . . ?
C92 C93 H93 106.5 . . ?
C92 C93 C96 115.4(5) . . ?
C94 C93 C92 109.4(5) . . ?
C94 C93 H93 106.5 . . ?
C94 C93 C96 111.8(5) . . ?
C96 C93 H93 106.5 . . ?
C93 C94 H94 117.8 . . ?
C95 C94 C93 124.4(5) . . ?
C95 C94 H94 117.8 . . ?
C89 C95 H95 117.7 . . ?
C94 C95 C89 124.6(5) . . ?
C94 C95 H95 117.7 . . ?
C93 C96 H96 107.0 . . ?
C93 C96 C97 112.4(5) . . ?
C97 C96 H96 107.0 . . ?
C98 C96 C93 112.4(6) . . ?
C98 C96 H96 107.0 . . ?
C98 C96 C97 110.8(6) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C99 H99A 109.5 . . ?
C89 C99 H99B 109.5 . . ?
C89 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C86 C100 H100 107.4 . . ?
C101 C100 C86 112.1(5) . . ?
C101 C100 H100 107.4 . . ?
C101 C100 C102 110.7(6) . . ?
C102 C100 C86 111.7(5) . . ?
C102 C100 H100 107.4 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 O19 H19 109.5 . . ?
C110 O21 C109 119.0(4) . . ?
C122 O24 C123 106.7(4) . . ?
O19 C103 C104 121.6(5) . . ?
O19 C103 C125 118.4(5) . . ?
C125 C103 C104 120.0(5) . . ?
C103 C104 C105 116.8(5) . . ?
C109 C104 C103 116.1(5) . . ?
C109 C104 C105 127.0(5) . . ?
O20 C105 C104 119.8(6) . . ?
O20 C105 C106 115.3(6) . . ?
C104 C105 C106 124.6(5) . . ?
C105 C106 H106 110.1 . . ?
C105 C106 C107 108.5(6) . . ?
C105 C106 C108 109.3(7) . . ?
C107 C106 H106 110.1 . . ?
C107 C106 C108 108.8(7) . . ?
C108 C106 H106 110.1 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
O21 C109 C104 116.6(5) . . ?
C121 C109 O21 118.8(5) . . ?
C121 C109 C104 124.5(5) . . ?
O21 C110 C115 110.9(5) . . ?
C111 C110 O21 123.0(5) . . ?
C111 C110 C115 126.0(5) . . ?
C110 C111 C112 118.8(5) . . ?
C110 C111 C120 121.4(5) . . ?
C112 C111 C120 119.3(5) . . ?
O22 C112 C111 120.3(5) . . ?
O22 C112 C113 121.3(6) . . ?
C111 C112 C113 118.4(5) . . ?
C112 C113 C118 109.2(6) . . ?
C112 C113 C119 106.1(5) . . ?
C114 C113 C112 114.7(5) . . ?
C114 C113 C118 109.6(6) . . ?
C114 C113 C119 107.9(6) . . ?
C118 C113 C119 109.1(6) . . ?
O23 C114 C113 120.4(6) . . ?
O23 C114 C115 118.7(6) . . ?
C113 C114 C115 120.8(5) . . ?
C110 C115 C114 110.2(5) . . ?
C110 C115 C116 110.1(5) . . ?
C110 C115 C117 110.4(6) . . ?
C114 C115 C116 107.7(5) . . ?
C114 C115 C117 108.7(5) . . ?
C117 C115 C116 109.7(6) . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C113 C118 H11G 109.5 . . ?
C113 C118 H11H 109.5 . . ?
C113 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C113 C119 H11J 109.5 . . ?
C113 C119 H11K 109.5 . . ?
C113 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C111 C120 H120 107.8 . . ?
C111 C120 C121 108.1(4) . . ?
C111 C120 C134 113.8(4) . . ?
C121 C120 H120 107.8 . . ?
C121 C120 C134 111.5(5) . . ?
C134 C120 H120 107.8 . . ?
C109 C121 C120 124.0(5) . . ?
C109 C121 C122 115.1(5) . . ?
C122 C121 C120 120.9(5) . . ?
O24 C122 C121 122.0(5) . . ?
O24 C122 C125 114.3(5) . . ?
C125 C122 C121 123.7(5) . . ?
O24 C123 C124 103.8(4) . . ?
O24 C123 C129 105.0(4) . . ?
O24 C123 C133 106.9(5) . . ?
C129 C123 C124 111.7(5) . . ?
C133 C123 C124 115.0(5) . . ?
C133 C123 C129 113.3(5) . . ?
C123 C124 H124 108.6 . . ?
C125 C124 C123 101.7(4) . . ?
C125 C124 H124 108.6 . . ?
C125 C124 C126 117.1(5) . . ?
C126 C124 C123 111.8(5) . . ?
C126 C124 H124 108.6 . . ?
C103 C125 C124 131.3(5) . . ?
C122 C125 C103 120.4(5) . . ?
C122 C125 C124 108.1(5) . . ?
C124 C126 H12A 109.4 . . ?
C124 C126 H12B 109.4 . . ?
H12A C126 H12B 108.0 . . ?
C127 C126 C124 111.1(5) . . ?
C127 C126 H12A 109.4 . . ?
C127 C126 H12B 109.4 . . ?
C126 C127 H127 107.0 . . ?
C126 C127 C130 114.4(5) . . ?
C128 C127 C126 109.5(5) . . ?
C128 C127 H127 107.0 . . ?
C128 C127 C130 111.4(5) . . ?
C130 C127 H127 107.0 . . ?
C127 C128 H128 118.1 . . ?
C129 C128 C127 123.9(6) . . ?
C129 C128 H128 118.1 . . ?
C123 C129 H129 117.7 . . ?
C128 C129 C123 124.6(6) . . ?
C128 C129 H129 117.7 . . ?
C127 C130 H130 107.3 . . ?
C131 C130 C127 112.4(6) . . ?
C131 C130 H130 107.3 . . ?
C131 C130 C132 110.2(7) . . ?
C132 C130 C127 111.9(6) . . ?
C132 C130 H130 107.3 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C123 C133 H13G 109.5 . . ?
C123 C133 H13H 109.5 . . ?
C123 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C120 C134 H134 107.2 . . ?
C135 C134 C120 112.2(5) . . ?
C135 C134 H134 107.2 . . ?
C136 C134 C120 111.5(5) . . ?
C136 C134 H134 107.2 . . ?
C136 C134 C135 111.3(5) . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C45 C51A H51D 109.5 . . ?
C45 C51A H51E 109.5 . . ?
C45 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C45 C50A H50D 109.5 . . ?
C45 C50A H50E 109.5 . . ?
C45 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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
O1 C1 C2 C3 -6.0(7) . . . . ?
O1 C1 C2 C7 176.2(5) . . . . ?
O1 C1 C23 C20 -178.4(5) . . . . ?
O1 C1 C23 C22 -2.9(8) . . . . ?
O2 C3 C4 C5 20.4(7) . . . . ?
O2 C3 C4 C6 -103.2(6) . . . . ?
O3 C7 C19 C18 -7.9(7) . . . . ?
O3 C7 C19 C20 175.7(4) . . . . ?
O3 C8 C9 C10 -170.0(5) . . . . ?
O3 C8 C9 C18 6.5(7) . . . . ?
O3 C8 C13 C12 175.8(4) . . . . ?
O3 C8 C13 C14 56.0(6) . . . . ?
O3 C8 C13 C15 -65.2(6) . . . . ?
O4 C10 C11 C12 -159.3(5) . . . . ?
O4 C10 C11 C16 84.6(7) . . . . ?
O4 C10 C11 C17 -33.9(8) . . . . ?
O5 C12 C13 C8 -174.4(5) . . . . ?
O5 C12 C13 C14 -51.4(7) . . . . ?
O5 C12 C13 C15 65.6(7) . . . . ?
O6 C20 C23 C1 178.8(5) . . . . ?
O6 C20 C23 C22 2.3(6) . . . . ?
O6 C21 C22 C23 10.8(5) . . . . ?
O6 C21 C22 C24 136.8(5) . . . . ?
O6 C21 C27 C26 -109.8(7) . . . . ?
C1 C2 C3 O2 7.1(8) . . . . ?
C1 C2 C3 C4 -167.8(5) . . . . ?
C1 C2 C7 O3 -175.1(4) . . . . ?
C1 C2 C7 C19 4.9(7) . . . . ?
C2 C1 C23 C20 0.9(8) . . . . ?
C2 C1 C23 C22 176.4(5) . . . . ?
C2 C3 C4 C5 -164.6(5) . . . . ?
C2 C3 C4 C6 71.8(7) . . . . ?
C2 C7 C19 C18 172.1(5) . . . . ?
C2 C7 C19 C20 -4.3(8) . . . . ?
C3 C2 C7 O3 7.3(7) . . . . ?
C3 C2 C7 C19 -172.7(5) . . . . ?
C7 O3 C8 C9 20.0(7) . . . . ?
C7 O3 C8 C13 -162.6(4) . . . . ?
C7 C2 C3 O2 -175.4(5) . . . . ?
C7 C2 C3 C4 9.7(8) . . . . ?
C7 C19 C20 O6 -177.1(5) . . . . ?
C7 C19 C20 C23 1.9(8) . . . . ?
C8 O3 C7 C2 160.9(4) . . . . ?
C8 O3 C7 C19 -19.1(7) . . . . ?
C8 C9 C10 O4 160.9(5) . . . . ?
C8 C9 C10 C11 -20.4(8) . . . . ?
C8 C9 C18 C19 -29.9(7) . . . . ?
C8 C9 C18 C32 94.1(6) . . . . ?
C9 C8 C13 C12 -7.0(7) . . . . ?
C9 C8 C13 C14 -126.7(6) . . . . ?
C9 C8 C13 C15 112.1(6) . . . . ?
C9 C10 C11 C12 22.0(7) . . . . ?
C9 C10 C11 C16 -94.1(6) . . . . ?
C9 C10 C11 C17 147.5(6) . . . . ?
C9 C18 C19 C7 30.7(7) . . . . ?
C9 C18 C19 C20 -153.1(5) . . . . ?
C9 C18 C32 C33 -66.8(6) . . . . ?
C9 C18 C32 C34 57.2(6) . . . . ?
C10 C9 C18 C19 146.7(5) . . . . ?
C10 C9 C18 C32 -89.3(6) . . . . ?
C10 C11 C12 O5 166.7(6) . . . . ?
C10 C11 C12 C13 -17.2(8) . . . . ?
C11 C12 C13 C8 9.3(7) . . . . ?
C11 C12 C13 C14 132.3(5) . . . . ?
C11 C12 C13 C15 -110.7(6) . . . . ?
C13 C8 C9 C10 13.0(8) . . . . ?
C13 C8 C9 C18 -170.5(5) . . . . ?
C16 C11 C12 O5 -76.6(7) . . . . ?
C16 C11 C12 C13 99.5(6) . . . . ?
C17 C11 C12 O5 40.4(8) . . . . ?
C17 C11 C12 C13 -143.5(6) . . . . ?
C18 C9 C10 O4 -15.7(8) . . . . ?
C18 C9 C10 C11 163.0(5) . . . . ?
C18 C19 C20 O6 6.5(8) . . . . ?
C18 C19 C20 C23 -174.5(5) . . . . ?
C19 C18 C32 C33 56.2(6) . . . . ?
C19 C18 C32 C34 -179.8(5) . . . . ?
C19 C20 C23 C1 -0.2(8) . . . . ?
C19 C20 C23 C22 -176.7(5) . . . . ?
C20 O6 C21 C22 -10.1(5) . . . . ?
C20 O6 C21 C27 111.1(5) . . . . ?
C20 O6 C21 C31 -130.5(5) . . . . ?
C21 O6 C20 C19 -175.9(5) . . . . ?
C21 O6 C20 C23 5.1(6) . . . . ?
C21 C22 C23 C1 175.8(5) . . . . ?
C21 C22 C23 C20 -8.3(6) . . . . ?
C21 C22 C24 C25 -52.1(7) . . . . ?
C22 C21 C27 C26 5.2(9) . . . . ?
C22 C24 C25 C26 53.6(7) . . . . ?
C22 C24 C25 C28 -179.4(6) . . . . ?
C23 C1 C2 C3 174.8(5) . . . . ?
C23 C1 C2 C7 -3.0(7) . . . . ?
C23 C22 C24 C25 66.0(7) . . . . ?
C24 C22 C23 C1 52.3(8) . . . . ?
C24 C22 C23 C20 -131.8(5) . . . . ?
C24 C25 C26 C27 -27.7(10) . . . . ?
C24 C25 C28 C29 -59.2(10) . . . . ?
C24 C25 C28 C30 67.3(10) . . . . ?
C25 C26 C27 C21 -1.7(11) . . . . ?
C26 C25 C28 C29 66.4(9) . . . . ?
C26 C25 C28 C30 -167.2(8) . . . . ?
C27 C21 C22 C23 -104.0(5) . . . . ?
C27 C21 C22 C24 22.1(7) . . . . ?
C28 C25 C26 C27 -158.0(7) . . . . ?
C31 C21 C22 C23 125.6(5) . . . . ?
C31 C21 C22 C24 -108.4(6) . . . . ?
C31 C21 C27 C26 136.4(7) . . . . ?
C32 C18 C19 C7 -95.0(6) . . . . ?
C32 C18 C19 C20 81.2(6) . . . . ?
O7 C35 C36 C37 -5.9(8) . . . . ?
O7 C35 C36 C41 176.9(5) . . . . ?
O7 C35 C57 C54 -179.5(5) . . . . ?
O7 C35 C57 C56 -3.1(9) . . . . ?
O8 C37 C38 C39 -105.1(6) . . . . ?
O8 C37 C38 C40 16.0(8) . . . . ?
O9 C41 C53 C52 -8.6(8) . . . . ?
O9 C41 C53 C54 175.1(5) . . . . ?
O9 C42 C43 C44 -170.8(5) . . . . ?
O9 C42 C43 C52 3.5(8) . . . . ?
O9 C42 C47 C46 179.8(4) . . . . ?
O9 C42 C47 C48 58.9(6) . . . . ?
O9 C42 C47 C49 -63.0(6) . . . . ?
O10 C44 C45 C46 -160.5(6) . . . . ?
O10 C44 C45 C50 -17.2(12) . . . . ?
O10 C44 C45 C51 93.3(10) . . . . ?
O10 C44 C45 C51A 57.6(13) . . . . ?
O10 C44 C45 C50A -50.7(12) . . . . ?
O11 C46 C47 C42 -176.7(6) . . . . ?
O11 C46 C47 C48 -52.9(8) . . . . ?
O11 C46 C47 C49 64.9(8) . . . . ?
O12 C54 C57 C35 179.6(5) . . . . ?
O12 C54 C57 C56 2.4(7) . . . . ?
O12 C55 C56 C57 20.7(5) . . . . ?
O12 C55 C56 C58 147.5(5) . . . . ?
O12 C55 C61 C60 -117.6(6) . . . . ?
C35 C36 C37 O8 7.7(8) . . . . ?
C35 C36 C37 C38 -168.2(5) . . . . ?
C35 C36 C41 O9 -174.7(5) . . . . ?
C35 C36 C41 C53 5.1(8) . . . . ?
C36 C35 C57 C54 -0.1(8) . . . . ?
C36 C35 C57 C56 176.3(6) . . . . ?
C36 C37 C38 C39 70.9(7) . . . . ?
C36 C37 C38 C40 -168.0(6) . . . . ?
C36 C41 C53 C52 171.6(5) . . . . ?
C36 C41 C53 C54 -4.7(8) . . . . ?
C37 C36 C41 O9 8.4(8) . . . . ?
C37 C36 C41 C53 -171.8(5) . . . . ?
C41 O9 C42 C43 20.5(7) . . . . ?
C41 O9 C42 C47 -162.8(4) . . . . ?
C41 C36 C37 O8 -175.4(6) . . . . ?
C41 C36 C37 C38 8.7(9) . . . . ?
C41 C53 C54 O12 -177.2(5) . . . . ?
C41 C53 C54 C57 1.8(8) . . . . ?
C42 O9 C41 C36 162.2(5) . . . . ?
C42 O9 C41 C53 -17.6(7) . . . . ?
C42 C43 C44 O10 160.0(6) . . . . ?
C42 C43 C44 C45 -22.5(8) . . . . ?
C42 C43 C52 C53 -26.2(7) . . . . ?
C42 C43 C52 C66 96.3(6) . . . . ?
C43 C42 C47 C46 -3.8(8) . . . . ?
C43 C42 C47 C48 -124.7(6) . . . . ?
C43 C42 C47 C49 113.4(6) . . . . ?
C43 C44 C45 C46 22.0(9) . . . . ?
C43 C44 C45 C50 165.3(10) . . . . ?
C43 C44 C45 C51 -84.3(10) . . . . ?
C43 C44 C45 C51A -119.9(11) . . . . ?
C43 C44 C45 C50A 131.8(11) . . . . ?
C43 C52 C53 C41 28.7(7) . . . . ?
C43 C52 C53 C54 -155.3(5) . . . . ?
C43 C52 C66 C67 -66.3(7) . . . . ?
C43 C52 C66 C68 58.9(6) . . . . ?
C44 C43 C52 C53 148.2(5) . . . . ?
C44 C43 C52 C66 -89.3(6) . . . . ?
C44 C45 C46 O11 167.5(7) . . . . ?
C44 C45 C46 C47 -13.3(9) . . . . ?
C45 C46 C47 C42 4.2(8) . . . . ?
C45 C46 C47 C48 128.0(6) . . . . ?
C45 C46 C47 C49 -114.2(6) . . . . ?
C47 C42 C43 C44 13.1(8) . . . . ?
C47 C42 C43 C52 -172.6(5) . . . . ?
C50 C45 C46 O11 25.7(13) . . . . ?
C50 C45 C46 C47 -155.2(10) . . . . ?
C51 C45 C46 O11 -85.0(10) . . . . ?
C51 C45 C46 C47 94.1(10) . . . . ?
C52 C43 C44 O10 -14.4(9) . . . . ?
C52 C43 C44 C45 163.0(5) . . . . ?
C52 C53 C54 O12 6.5(9) . . . . ?
C52 C53 C54 C57 -174.4(5) . . . . ?
C53 C52 C66 C67 55.2(7) . . . . ?
C53 C52 C66 C68 -179.6(5) . . . . ?
C53 C54 C57 C35 0.5(9) . . . . ?
C53 C54 C57 C56 -176.7(5) . . . . ?
C54 O12 C55 C56 -20.6(6) . . . . ?
C54 O12 C55 C61 96.2(5) . . . . ?
C54 O12 C55 C65 -141.8(5) . . . . ?
C55 O12 C54 C53 -168.9(5) . . . . ?
C55 O12 C54 C57 12.0(6) . . . . ?
C55 C56 C57 C35 168.6(6) . . . . ?
C55 C56 C57 C54 -14.7(6) . . . . ?
C55 C56 C58 C59 -58.0(7) . . . . ?
C56 C55 C61 C60 -5.3(8) . . . . ?
C56 C58 C59 C60 47.6(7) . . . . ?
C56 C58 C59 C62 172.5(5) . . . . ?
C57 C35 C36 C37 174.7(5) . . . . ?
C57 C35 C36 C41 -2.5(8) . . . . ?
C57 C56 C58 C59 59.3(7) . . . . ?
C58 C56 C57 C35 45.3(9) . . . . ?
C58 C56 C57 C54 -138.0(5) . . . . ?
C58 C59 C60 C61 -18.5(9) . . . . ?
C58 C59 C62 C63 56.6(7) . . . . ?
C58 C59 C62 C64 -69.6(8) . . . . ?
C59 C60 C61 C55 -2.6(10) . . . . ?
C60 C59 C62 C63 -180.0(5) . . . . ?
C60 C59 C62 C64 53.8(7) . . . . ?
C61 C55 C56 C57 -91.9(5) . . . . ?
C61 C55 C56 C58 34.8(6) . . . . ?
C62 C59 C60 C61 -144.4(6) . . . . ?
C65 C55 C56 C57 137.5(5) . . . . ?
C65 C55 C56 C58 -95.7(6) . . . . ?
C65 C55 C61 C60 124.9(7) . . . . ?
C66 C52 C53 C41 -95.2(6) . . . . ?
C66 C52 C53 C54 80.9(7) . . . . ?
O13 C69 C70 C71 -4.4(8) . . . . ?
O13 C69 C70 C75 175.5(5) . . . . ?
O13 C69 C91 C88 -176.6(5) . . . . ?
O13 C69 C91 C90 -5.4(9) . . . . ?
O14 C71 C72 C73 57.1(10) . . . . ?
O14 C71 C72 C74 -56.5(8) . . . . ?
O15 C75 C87 C86 -4.0(8) . . . . ?
O15 C75 C87 C88 176.8(4) . . . . ?
O15 C76 C77 C78 -165.1(5) . . . . ?
O15 C76 C77 C86 8.8(9) . . . . ?
O15 C76 C81 C80 -171.6(5) . . . . ?
O15 C76 C81 C82 -52.2(7) . . . . ?
O15 C76 C81 C83 67.8(7) . . . . ?
O16 C78 C79 C80 -178.2(6) . . . . ?
O16 C78 C79 C84 -58.3(9) . . . . ?
O16 C78 C79 C85 61.6(8) . . . . ?
O17 C80 C81 C76 156.3(7) . . . . ?
O17 C80 C81 C82 36.8(10) . . . . ?
O17 C80 C81 C83 -81.9(9) . . . . ?
O18 C88 C91 C69 178.0(5) . . . . ?
O18 C88 C91 C90 4.9(6) . . . . ?
O18 C89 C90 C91 20.9(5) . . . . ?
O18 C89 C90 C92 145.1(4) . . . . ?
O18 C89 C95 C94 -116.4(6) . . . . ?
C69 C70 C71 O14 12.8(8) . . . . ?
C69 C70 C71 C72 -158.6(7) . . . . ?
C69 C70 C75 O15 -174.0(4) . . . . ?
C69 C70 C75 C87 3.5(8) . . . . ?
C70 C69 C91 C88 4.0(8) . . . . ?
C70 C69 C91 C90 175.2(5) . . . . ?
C70 C71 C72 C73 -131.0(8) . . . . ?
C70 C71 C72 C74 115.3(7) . . . . ?
C70 C75 C87 C86 178.7(5) . . . . ?
C70 C75 C87 C88 -0.6(8) . . . . ?
C71 C70 C75 O15 5.8(8) . . . . ?
C71 C70 C75 C87 -176.7(5) . . . . ?
C75 O15 C76 C77 13.7(8) . . . . ?
C75 O15 C76 C81 -165.7(5) . . . . ?
C75 C70 C71 O14 -167.0(6) . . . . ?
C75 C70 C71 C72 21.6(10) . . . . ?
C75 C87 C88 O18 -179.6(5) . . . . ?
C75 C87 C88 C91 -0.9(7) . . . . ?
C76 O15 C75 C70 161.6(5) . . . . ?
C76 O15 C75 C87 -16.0(7) . . . . ?
C76 C77 C78 O16 159.6(6) . . . . ?
C76 C77 C78 C79 -19.7(9) . . . . ?
C76 C77 C86 C87 -25.3(7) . . . . ?
C76 C77 C86 C100 97.9(6) . . . . ?
C77 C76 C81 C80 9.0(9) . . . . ?
C77 C76 C81 C82 128.4(7) . . . . ?
C77 C76 C81 C83 -111.5(7) . . . . ?
C77 C78 C79 C80 1.1(9) . . . . ?
C77 C78 C79 C84 121.0(7) . . . . ?
C77 C78 C79 C85 -119.1(7) . . . . ?
C77 C86 C87 C75 23.0(7) . . . . ?
C77 C86 C87 C88 -157.8(5) . . . . ?
C77 C86 C100 C101 64.4(7) . . . . ?
C77 C86 C100 C102 -60.5(7) . . . . ?
C78 C77 C86 C87 148.7(5) . . . . ?
C78 C77 C86 C100 -88.1(6) . . . . ?
C78 C79 C80 O17 -161.2(8) . . . . ?
C78 C79 C80 C81 23.3(10) . . . . ?
C79 C80 C81 C76 -28.1(9) . . . . ?
C79 C80 C81 C82 -147.5(7) . . . . ?
C79 C80 C81 C83 93.7(8) . . . . ?
C81 C76 C77 C78 14.2(9) . . . . ?
C81 C76 C77 C86 -171.9(5) . . . . ?
C84 C79 C80 O17 78.9(10) . . . . ?
C84 C79 C80 C81 -96.6(8) . . . . ?
C85 C79 C80 O17 -41.5(10) . . . . ?
C85 C79 C80 C81 142.9(7) . . . . ?
C86 C77 C78 O16 -14.5(9) . . . . ?
C86 C77 C78 C79 166.2(6) . . . . ?
C86 C87 C88 O18 1.2(7) . . . . ?
C86 C87 C88 C91 179.9(5) . . . . ?
C87 C86 C100 C101 -174.6(5) . . . . ?
C87 C86 C100 C102 60.5(7) . . . . ?
C87 C88 C91 C69 -0.8(8) . . . . ?
C87 C88 C91 C90 -173.9(5) . . . . ?
C88 O18 C89 C90 -19.4(5) . . . . ?
C88 O18 C89 C95 99.3(5) . . . . ?
C88 O18 C89 C99 -140.6(5) . . . . ?
C89 O18 C88 C87 -171.6(4) . . . . ?
C89 O18 C88 C91 9.6(6) . . . . ?
C89 C90 C91 C69 171.9(6) . . . . ?
C89 C90 C91 C88 -16.2(5) . . . . ?
C89 C90 C92 C93 -56.1(6) . . . . ?
C90 C89 C95 C94 -2.9(8) . . . . ?
C90 C92 C93 C94 48.8(6) . . . . ?
C90 C92 C93 C96 175.9(5) . . . . ?
C91 C69 C70 C71 175.1(5) . . . . ?
C91 C69 C70 C75 -5.1(7) . . . . ?
C91 C90 C92 C93 59.0(7) . . . . ?
C92 C90 C91 C69 50.6(8) . . . . ?
C92 C90 C91 C88 -137.4(5) . . . . ?
C92 C93 C94 C95 -19.9(8) . . . . ?
C92 C93 C96 C97 -61.8(7) . . . . ?
C92 C93 C96 C98 63.9(8) . . . . ?
C93 C94 C95 C89 -2.9(9) . . . . ?
C94 C93 C96 C97 64.1(7) . . . . ?
C94 C93 C96 C98 -170.2(6) . . . . ?
C95 C89 C90 C91 -93.1(5) . . . . ?
C95 C89 C90 C92 31.1(6) . . . . ?
C96 C93 C94 C95 -149.1(6) . . . . ?
C99 C89 C90 C91 136.9(5) . . . . ?
C99 C89 C90 C92 -98.9(6) . . . . ?
C99 C89 C95 C94 127.8(6) . . . . ?
C100 C86 C87 C75 -100.5(6) . . . . ?
C100 C86 C87 C88 78.7(6) . . . . ?
O19 C103 C104 C105 -4.6(8) . . . . ?
O19 C103 C104 C109 176.3(5) . . . . ?
O19 C103 C125 C122 -177.2(5) . . . . ?
O19 C103 C125 C124 -2.8(10) . . . . ?
O20 C105 C106 C107 69.5(9) . . . . ?
O20 C105 C106 C108 -48.9(9) . . . . ?
O21 C109 C121 C120 -2.8(8) . . . . ?
O21 C109 C121 C122 -179.9(4) . . . . ?
O21 C110 C111 C112 -163.6(5) . . . . ?
O21 C110 C111 C120 9.0(9) . . . . ?
O21 C110 C115 C114 -166.4(5) . . . . ?
O21 C110 C115 C116 74.9(6) . . . . ?
O21 C110 C115 C117 -46.4(7) . . . . ?
O22 C112 C113 C114 -169.4(6) . . . . ?
O22 C112 C113 C118 -45.9(8) . . . . ?
O22 C112 C113 C119 71.6(8) . . . . ?
O23 C114 C115 C110 151.2(6) . . . . ?
O23 C114 C115 C116 -88.6(8) . . . . ?
O23 C114 C115 C117 30.1(9) . . . . ?
O24 C122 C125 C103 178.4(5) . . . . ?
O24 C122 C125 C124 2.8(6) . . . . ?
O24 C123 C124 C125 22.2(5) . . . . ?
O24 C123 C124 C126 147.9(4) . . . . ?
O24 C123 C129 C128 -117.6(6) . . . . ?
C103 C104 C105 O20 13.8(9) . . . . ?
C103 C104 C105 C106 -158.4(7) . . . . ?
C103 C104 C109 O21 -176.7(5) . . . . ?
C103 C104 C109 C121 2.0(8) . . . . ?
C104 C103 C125 C122 3.5(8) . . . . ?
C104 C103 C125 C124 177.9(6) . . . . ?
C104 C105 C106 C107 -118.0(8) . . . . ?
C104 C105 C106 C108 123.6(7) . . . . ?
C104 C109 C121 C120 178.6(5) . . . . ?
C104 C109 C121 C122 1.5(8) . . . . ?
C105 C104 C109 O21 4.3(9) . . . . ?
C105 C104 C109 C121 -177.1(6) . . . . ?
C109 O21 C110 C111 12.4(8) . . . . ?
C109 O21 C110 C115 -163.8(5) . . . . ?
C109 C104 C105 O20 -167.1(6) . . . . ?
C109 C104 C105 C106 20.7(11) . . . . ?
C109 C121 C122 O24 179.4(5) . . . . ?
C109 C121 C122 C125 -2.7(8) . . . . ?
C110 O21 C109 C104 163.5(5) . . . . ?
C110 O21 C109 C121 -15.2(7) . . . . ?
C110 C111 C112 O22 153.9(6) . . . . ?
C110 C111 C112 C113 -28.1(8) . . . . ?
C110 C111 C120 C121 -23.6(7) . . . . ?
C110 C111 C120 C134 100.8(6) . . . . ?
C111 C110 C115 C114 17.5(9) . . . . ?
C111 C110 C115 C116 -101.1(7) . . . . ?
C111 C110 C115 C117 137.6(7) . . . . ?
C111 C112 C113 C114 12.6(8) . . . . ?
C111 C112 C113 C118 136.2(6) . . . . ?
C111 C112 C113 C119 -106.4(7) . . . . ?
C111 C120 C121 C109 20.8(7) . . . . ?
C111 C120 C121 C122 -162.2(5) . . . . ?
C111 C120 C134 C135 62.6(6) . . . . ?
C111 C120 C134 C136 -63.0(7) . . . . ?
C112 C111 C120 C121 149.0(5) . . . . ?
C112 C111 C120 C134 -86.6(6) . . . . ?
C112 C113 C114 O23 -165.4(6) . . . . ?
C112 C113 C114 C115 18.3(9) . . . . ?
C113 C114 C115 C110 -32.4(8) . . . . ?
C113 C114 C115 C116 87.7(7) . . . . ?
C113 C114 C115 C117 -153.6(6) . . . . ?
C115 C110 C111 C112 12.0(9) . . . . ?
C115 C110 C111 C120 -175.4(5) . . . . ?
C118 C113 C114 O23 71.3(8) . . . . ?
C118 C113 C114 C115 -104.9(7) . . . . ?
C119 C113 C114 O23 -47.4(8) . . . . ?
C119 C113 C114 C115 136.3(6) . . . . ?
C120 C111 C112 O22 -18.9(8) . . . . ?
C120 C111 C112 C113 159.1(5) . . . . ?
C120 C121 C122 O24 2.1(8) . . . . ?
C120 C121 C122 C125 -180.0(5) . . . . ?
C121 C120 C134 C135 -174.9(5) . . . . ?
C121 C120 C134 C136 59.5(6) . . . . ?
C121 C122 C125 C103 0.3(8) . . . . ?
C121 C122 C125 C124 -175.3(5) . . . . ?
C122 O24 C123 C124 -21.7(5) . . . . ?
C122 O24 C123 C129 95.7(5) . . . . ?
C122 O24 C123 C133 -143.7(5) . . . . ?
C123 O24 C122 C121 -169.4(5) . . . . ?
C123 O24 C122 C125 12.5(6) . . . . ?
C123 C124 C125 C103 169.1(6) . . . . ?
C123 C124 C125 C122 -15.9(6) . . . . ?
C123 C124 C126 C127 -60.1(7) . . . . ?
C124 C123 C129 C128 -5.7(8) . . . . ?
C124 C126 C127 C128 51.4(7) . . . . ?
C124 C126 C127 C130 177.3(5) . . . . ?
C125 C103 C104 C105 174.7(6) . . . . ?
C125 C103 C104 C109 -4.4(8) . . . . ?
C125 C124 C126 C127 56.6(7) . . . . ?
C126 C124 C125 C103 47.0(9) . . . . ?
C126 C124 C125 C122 -138.1(5) . . . . ?
C126 C127 C128 C129 -22.3(8) . . . . ?
C126 C127 C130 C131 -58.1(8) . . . . ?
C126 C127 C130 C132 66.5(8) . . . . ?
C127 C128 C129 C123 -1.0(9) . . . . ?
C128 C127 C130 C131 66.8(7) . . . . ?
C128 C127 C130 C132 -168.6(6) . . . . ?
C129 C123 C124 C125 -90.5(5) . . . . ?
C129 C123 C124 C126 35.3(6) . . . . ?
C130 C127 C128 C129 -149.8(6) . . . . ?
C133 C123 C124 C125 138.6(5) . . . . ?
C133 C123 C124 C126 -95.6(6) . . . . ?
C133 C123 C129 C128 126.1(6) . . . . ?
C134 C120 C121 C109 -105.0(6) . . . . ?
C134 C120 C121 C122 72.0(6) . . . . ?
C51A C45 C46 O11 -51.4(13) . . . . ?
C51A C45 C46 C47 127.7(11) . . . . ?
C50A C45 C46 O11 54.7(12) . . . . ?
C50A C45 C46 C47 -126.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.887(4)
2 0.113(4)

####################################################################### 
# 
# 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_3_2_hy
_database_code_depnum_ccdc_archive 'CCDC 1582657'
_audit_update_record             
;
2017-10-28 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H45 O7'
_chemical_formula_weight         565.70

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.38280(10)
_cell_length_b                   14.89930(10)
_cell_length_c                   32.6050(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3100.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22524
_cell_measurement_theta_min      4.1520
_cell_measurement_theta_max      73.4790

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Gemini S ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29525
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         4.019
_diffrn_reflns_theta_max         73.670
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6184
_reflns_number_gt                6103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrysAlis PRO '
_computing_cell_refinement       'CrysAlis PRO '
_computing_data_reduction        'CrysAlis PRO '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.5352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6184
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0282(2) 0.35452(8) 0.01658(3) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.3717(4) 0.57166(10) -0.05636(4) 0.0605(6) Uani 1 1 d . . . . .
O3 O 0.5870(2) 0.71910(7) 0.18630(3) 0.0240(3) Uani 1 1 d . . . . .
O4 O 0.36654(19) 0.62000(7) 0.23015(3) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.440472 0.663255 0.224462 0.030 Uiso 1 1 calc R U . . .
O5 O 0.46751(17) 0.55559(7) 0.08663(3) 0.0166(2) Uani 1 1 d . . . . .
O6 O -0.37324(18) 0.40194(9) 0.21365(3) 0.0264(3) Uani 1 1 d . . . . .
O12 O 0.03982(17) 0.37249(7) 0.17421(3) 0.0156(2) Uani 1 1 d . . . . .
C1 C 0.1730(3) 0.40751(10) 0.01529(4) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.2705(3) 0.43460(11) -0.02576(4) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.3573(3) 0.52961(11) -0.02504(5) 0.0282(4) Uani 1 1 d . . . . .
C4 C 0.4393(3) 0.57272(10) 0.01475(5) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.4364(2) 0.58993(10) 0.15793(4) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.3382(2) 0.56923(9) 0.19635(4) 0.0152(3) Uani 1 1 d . . . . .
C8 C -0.0951(3) 0.52445(10) 0.24723(5) 0.0208(3) Uani 1 1 d . . . . .
H8A H -0.170613 0.541602 0.222633 0.025 Uiso 1 1 calc R U . . .
H8B H -0.038170 0.578513 0.259504 0.025 Uiso 1 1 calc R U . . .
C9 C -0.2470(3) 0.47993(11) 0.27745(5) 0.0205(3) Uani 1 1 d . . . . .
H9 H -0.362863 0.521700 0.282442 0.025 Uiso 1 1 calc R U . . .
C10 C -0.3359(3) 0.39672(11) 0.25745(4) 0.0217(3) Uani 1 1 d . . . . .
H10 H -0.439977 0.363378 0.273456 0.026 Uiso 1 1 calc R U . . .
C11 C -0.2104(3) 0.34361(11) 0.22818(4) 0.0190(3) Uani 1 1 d . . . . .
H11 H -0.242560 0.279330 0.227264 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2397(2) 0.39070(9) 0.09243(4) 0.0156(3) Uani 1 1 d . . . . .
H13 H 0.096500 0.367041 0.093087 0.019 Uiso 1 1 calc R U . . .
C1' C 0.4589(3) 0.37092(12) -0.03247(5) 0.0307(4) Uani 1 1 d . . . . .
H1'1 H 0.524952 0.384731 -0.058161 0.046 Uiso 1 1 calc R U . . .
H1'2 H 0.410717 0.309892 -0.032821 0.046 Uiso 1 1 calc R U . . .
H1'3 H 0.557955 0.378646 -0.010598 0.046 Uiso 1 1 calc R U . . .
C2' C 0.1123(3) 0.42407(12) -0.06047(5) 0.0308(4) Uani 1 1 d . . . . .
H2'1 H -0.000235 0.466033 -0.056705 0.046 Uiso 1 1 calc R U . . .
H2'2 H 0.057463 0.364067 -0.060325 0.046 Uiso 1 1 calc R U . . .
H2'3 H 0.179967 0.435481 -0.086242 0.046 Uiso 1 1 calc R U . . .
C3' C 0.6793(3) 0.58090(12) 0.01066(5) 0.0278(4) Uani 1 1 d . . . . .
H3'1 H 0.733580 0.614643 0.033382 0.042 Uiso 1 1 calc R U . . .
H3'2 H 0.712950 0.611077 -0.014501 0.042 Uiso 1 1 calc R U . . .
H3'3 H 0.740629 0.522076 0.010566 0.042 Uiso 1 1 calc R U . . .
C4' C 0.3405(3) 0.66667(11) 0.01828(5) 0.0277(4) Uani 1 1 d . . . . .
H4'1 H 0.191258 0.661029 0.020913 0.042 Uiso 1 1 calc R U . . .
H4'2 H 0.372828 0.700870 -0.005862 0.042 Uiso 1 1 calc R U . . .
H4'3 H 0.395747 0.696707 0.041972 0.042 Uiso 1 1 calc R U . . .
C5' C 0.5789(2) 0.66729(10) 0.15638(4) 0.0168(3) Uani 1 1 d . . . . .
C6' C 0.7304(2) 0.68463(10) 0.12121(4) 0.0177(3) Uani 1 1 d . . . . .
H6' H 0.651373 0.686370 0.095454 0.021 Uiso 1 1 calc R U . . .
C7' C 0.8897(3) 0.60776(11) 0.11911(5) 0.0221(3) Uani 1 1 d . . . . .
H7'1 H 0.969717 0.606192 0.144031 0.033 Uiso 1 1 calc R U . . .
H7'2 H 0.982058 0.617130 0.096272 0.033 Uiso 1 1 calc R U . . .
H7'3 H 0.817056 0.551835 0.115718 0.033 Uiso 1 1 calc R U . . .
C8' C 0.8445(3) 0.77375(11) 0.12668(5) 0.0278(4) Uani 1 1 d . . . . .
H8'1 H 0.743985 0.821502 0.128516 0.042 Uiso 1 1 calc R U . . .
H8'2 H 0.934927 0.783952 0.103614 0.042 Uiso 1 1 calc R U . . .
H8'3 H 0.926507 0.771903 0.151350 0.042 Uiso 1 1 calc R U . . .
C9' C -0.1491(3) 0.45525(11) 0.31936(4) 0.0218(3) Uani 1 1 d . . . . .
H9' H -0.054119 0.404454 0.314990 0.026 Uiso 1 1 calc R U . . .
C10' C -0.0217(4) 0.53171(13) 0.33772(6) 0.0349(4) Uani 1 1 d . . . . .
H10A H -0.107860 0.584327 0.339830 0.052 Uiso 1 1 calc R U . . .
H10B H 0.096391 0.544222 0.320410 0.052 Uiso 1 1 calc R U . . .
H10C H 0.026681 0.514818 0.364512 0.052 Uiso 1 1 calc R U . . .
C11' C -0.3176(3) 0.42544(14) 0.34990(5) 0.0343(4) Uani 1 1 d . . . . .
H11A H -0.253144 0.410811 0.375645 0.051 Uiso 1 1 calc R U . . .
H11B H -0.388824 0.373588 0.339355 0.051 Uiso 1 1 calc R U . . .
H11C H -0.416459 0.473227 0.353825 0.051 Uiso 1 1 calc R U . . .
C12' C 0.1544(3) 0.29288(10) 0.23438(4) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.117375 0.238001 0.220754 0.028 Uiso 1 1 calc R U . . .
H12B H 0.137465 0.285626 0.263447 0.028 Uiso 1 1 calc R U . . .
H12C H 0.297626 0.307491 0.228391 0.028 Uiso 1 1 calc R U . . .
C13' C 0.3959(3) 0.31010(10) 0.09326(5) 0.0196(3) Uani 1 1 d . . . . .
H13' H 0.377970 0.277008 0.067523 0.023 Uiso 1 1 calc R U . . .
C14' C 0.6249(3) 0.33961(11) 0.09555(5) 0.0253(3) Uani 1 1 d . . . . .
H14A H 0.648496 0.371244 0.120774 0.038 Uiso 1 1 calc R U . . .
H14B H 0.655988 0.378361 0.072826 0.038 Uiso 1 1 calc R U . . .
H14C H 0.713957 0.287750 0.094472 0.038 Uiso 1 1 calc R U . . .
C15' C 0.3463(3) 0.24543(11) 0.12823(5) 0.0288(4) Uani 1 1 d . . . . .
H15A H 0.431255 0.192581 0.125574 0.043 Uiso 1 1 calc R U . . .
H15B H 0.200959 0.228994 0.127126 0.043 Uiso 1 1 calc R U . . .
H15C H 0.375444 0.274015 0.153992 0.043 Uiso 1 1 calc R U . . .
C4A C 0.3839(3) 0.51725(10) 0.05194(4) 0.0161(3) Uani 1 1 d . . . . .
C5A C 0.3896(2) 0.53057(9) 0.12486(4) 0.0144(3) Uani 1 1 d . . . . .
C7A C 0.2094(2) 0.49532(10) 0.19987(4) 0.0148(3) Uani 1 1 d . . . . .
C11A C 0.0132(3) 0.36795(10) 0.21944(4) 0.0155(3) Uani 1 1 d . . . . .
C12A C 0.1747(2) 0.44058(9) 0.16648(4) 0.0140(3) Uani 1 1 d . . . . .
C13A C 0.2692(2) 0.44226(10) 0.05309(4) 0.0163(3) Uani 1 1 d . . . . .
C7B C 0.0847(2) 0.46140(9) 0.23566(4) 0.0152(3) Uani 1 1 d . . . . .
H7B H 0.177339 0.453296 0.259342 0.018 Uiso 1 1 calc R U . . .
C12B C 0.2675(2) 0.45432(9) 0.12802(4) 0.0142(3) 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
O1 C1 1.216(2) . ?
O2 C3 1.202(2) . ?
O3 C5' 1.2451(18) . ?
O4 C7 1.3489(17) . ?
O5 C4A 1.3749(17) . ?
O5 C5A 1.3929(16) . ?
O6 C11 1.435(2) . ?
O6 C10 1.4498(17) . ?
O12 C12A 1.3541(18) . ?
O12 C11A 1.4861(16) . ?
C1 C13A 1.4713(19) . ?
C1 C2 1.530(2) . ?
C2 C3 1.521(2) . ?
C2 C2' 1.525(2) . ?
C2 C1' 1.547(3) . ?
C3 C4 1.539(2) . ?
C4 C4A 1.5092(19) . ?
C4 C4' 1.540(2) . ?
C4 C3' 1.542(3) . ?
C6 C5A 1.4262(19) . ?
C6 C7 1.4342(19) . ?
C6 C5' 1.469(2) . ?
C7 C7A 1.379(2) . ?
C8 C7B 1.530(2) . ?
C8 C9 1.534(2) . ?
C9 C10 1.511(2) . ?
C9 C9' 1.547(2) . ?
C10 C11 1.476(2) . ?
C11 C11A 1.500(2) . ?
C13 C13A 1.5070(19) . ?
C13 C12B 1.5088(18) . ?
C13 C13' 1.561(2) . ?
C5' C6' 1.522(2) . ?
C6' C8' 1.525(2) . ?
C6' C7' 1.533(2) . ?
C9' C10' 1.522(2) . ?
C9' C11' 1.531(2) . ?
C12' C11A 1.517(2) . ?
C13' C15' 1.526(2) . ?
C13' C14' 1.528(2) . ?
C4A C13A 1.336(2) . ?
C5A C12B 1.382(2) . ?
C7A C12A 1.3784(19) . ?
C7A C7B 1.5003(19) . ?
C11A C7B 1.558(2) . ?
C12A C12B 1.4018(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4A O5 C5A 119.10(11) . . ?
C11 O6 C10 61.54(10) . . ?
C12A O12 C11A 106.95(11) . . ?
O1 C1 C13A 121.11(13) . . ?
O1 C1 C2 120.70(13) . . ?
C13A C1 C2 118.04(13) . . ?
C3 C2 C2' 110.41(14) . . ?
C3 C2 C1 112.36(13) . . ?
C2' C2 C1 110.66(14) . . ?
C3 C2 C1' 106.83(15) . . ?
C2' C2 C1' 110.28(14) . . ?
C1 C2 C1' 106.15(13) . . ?
O2 C3 C2 120.01(14) . . ?
O2 C3 C4 118.23(15) . . ?
C2 C3 C4 121.69(13) . . ?
C4A C4 C3 111.66(12) . . ?
C4A C4 C4' 110.01(13) . . ?
C3 C4 C4' 107.64(14) . . ?
C4A C4 C3' 110.19(14) . . ?
C3 C4 C3' 107.30(14) . . ?
C4' C4 C3' 109.96(14) . . ?
C5A C6 C7 115.81(13) . . ?
C5A C6 C5' 126.17(13) . . ?
C7 C6 C5' 117.99(12) . . ?
O4 C7 C7A 117.37(13) . . ?
O4 C7 C6 122.30(13) . . ?
C7A C7 C6 120.34(12) . . ?
C7B C8 C9 111.54(12) . . ?
C10 C9 C8 108.35(12) . . ?
C10 C9 C9' 109.75(13) . . ?
C8 C9 C9' 114.51(14) . . ?
O6 C10 C11 58.74(10) . . ?
O6 C10 C9 116.28(13) . . ?
C11 C10 C9 120.99(14) . . ?
O6 C11 C10 59.71(10) . . ?
O6 C11 C11A 118.69(13) . . ?
C10 C11 C11A 120.65(14) . . ?
C13A C13 C12B 108.64(11) . . ?
C13A C13 C13' 109.10(12) . . ?
C12B C13 C13' 113.28(12) . . ?
O3 C5' C6 119.02(13) . . ?
O3 C5' C6' 117.31(13) . . ?
C6 C5' C6' 123.53(13) . . ?
C5' C6' C8' 111.29(13) . . ?
C5' C6' C7' 109.16(12) . . ?
C8' C6' C7' 109.81(14) . . ?
C10' C9' C11' 109.67(14) . . ?
C10' C9' C9 112.66(14) . . ?
C11' C9' C9 111.05(15) . . ?
C15' C13' C14' 110.09(15) . . ?
C15' C13' C13 111.49(13) . . ?
C14' C13' C13 112.97(12) . . ?
C13A C4A O5 122.47(13) . . ?
C13A C4A C4 127.49(13) . . ?
O5 C4A C4 110.03(12) . . ?
C12B C5A O5 119.22(12) . . ?
C12B C5A C6 124.88(13) . . ?
O5 C5A C6 115.84(12) . . ?
C12A C7A C7 120.16(13) . . ?
C12A C7A C7B 109.26(13) . . ?
C7 C7A C7B 130.55(13) . . ?
O12 C11A C11 107.97(12) . . ?
O12 C11A C12' 106.52(12) . . ?
C11 C11A C12' 109.03(12) . . ?
O12 C11A C7B 105.24(11) . . ?
C11 C11A C7B 115.48(13) . . ?
C12' C11A C7B 112.09(12) . . ?
O12 C12A C7A 113.48(12) . . ?
O12 C12A C12B 122.99(13) . . ?
C7A C12A C12B 123.53(13) . . ?
C4A C13A C1 119.96(13) . . ?
C4A C13A C13 121.24(13) . . ?
C1 C13A C13 118.78(13) . . ?
C7A C7B C8 112.51(12) . . ?
C7A C7B C11A 101.09(11) . . ?
C8 C7B C11A 114.38(13) . . ?
C5A C12B C12A 115.16(12) . . ?
C5A C12B C13 121.71(12) . . ?
C12A C12B C13 123.13(13) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_caojiaqing_bii41-53xi
_database_code_depnum_ccdc_archive 'CCDC 1526146'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H46 O7'
_chemical_formula_sum            'C34 H46 O7'
_chemical_formula_weight         566.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_symmetry_space_group_name_H-M_alt 'P 21 21 21'
_cell_length_a                   12.4836(2)
_cell_length_b                   12.5791(2)
_cell_length_c                   20.1204(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3159.58(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23514
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      62.8160
_cell_measurement_theta_min      3.5280
_cell_oxdiff_angle_alpha         90.004(2)
_cell_oxdiff_angle_beta          89.988(2)
_cell_oxdiff_angle_gamma         90.035(3)
_cell_oxdiff_length_a            12.4785(4)
_cell_oxdiff_length_b            12.5787(4)
_cell_oxdiff_length_c            20.1295(6)
_cell_oxdiff_measurement_reflns_used 23515
_cell_oxdiff_volume              3159.58(17)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50336
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        62.813
_diffrn_reflns_theta_max         62.813
_diffrn_reflns_theta_min         4.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434   57.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434 -178.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434   57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434   57.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2434   57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  129.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000 -134.8622 110

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00  129.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  133.6550 110

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00  129.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000   45.5231 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00  164.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000 -150.0000 127

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00  112.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   18.00   69.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   22.00  112.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   19.00  127.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -88.0000   80.3267 108

#__ type_ start__ end____ width___ exp.time_
 15 omega   19.00  129.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000 -153.6529 110

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  163.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   77.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   19.00   77.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   22.00  112.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 20 omega   19.00   77.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00  163.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 22 omega   18.00  163.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000   60.0000 145

#__ type_ start__ end____ width___ exp.time_
 23 omega   60.00  161.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  161.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 25 omega   69.00  159.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 26 omega   69.00  159.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 27 omega   19.00  129.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  141.5751 110

#__ type_ start__ end____ width___ exp.time_
 28 omega   61.00  163.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 29 omega   18.00   90.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 30 omega   79.00  163.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   19.00   71.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 32 omega   39.00   66.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega  124.00  150.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   58.00  114.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000   27.0000   -6.0000 56

#__ type_ start__ end____ width___ exp.time_
 35 omega   21.00   68.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 36 omega   66.00   92.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000    6.4979 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   20.00   45.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -95.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   54.00   80.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -95.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   62.00   89.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   90.00  118.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -71.9672 28

#__ type_ start__ end____ width___ exp.time_
 41 omega   33.00   76.00   1.0000    1.3450
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -71.9672 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0350818000
_diffrn_orient_matrix_UB_12      0.1173896000
_diffrn_orient_matrix_UB_13      -0.0011997000
_diffrn_orient_matrix_UB_21      -0.1109208000
_diffrn_orient_matrix_UB_22      -0.0319700000
_diffrn_orient_matrix_UB_23      0.0270634000
_diffrn_orient_matrix_UB_31      0.0413261000
_diffrn_orient_matrix_UB_32      0.0140658000
_diffrn_orient_matrix_UB_33      0.0715763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4934
_reflns_number_total             5062
_reflns_odcompleteness_completeness 97.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.0445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Sof(H13A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C13")=Sof(H13")=1-FVAR(1)
 Sof(H13)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C13')=Sof(H13')=FVAR(1)
3.a Riding coordinates:
 O3(H3)
3.b Ternary CH refined with riding coordinates:
 C6'(H6'), C7B(H7B), C13(H13), C13(H13A), C9(H9), C9'(H9'), C13'(H13'),
 C13"(H13")
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.d Me refined with riding coordinates:
 C15'(H15A,H15B,H15C), C15'(H15D,H15E,H15F), C14'(H14A,H14B,H14C), C14'(H14D,
 H14E,H14F)
3.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10)
3.f Idealised Me refined as rotating group:
 C7'(H7'A,H7'B,H7'C), C10'(H10A,H10B,H10C), C8'(H8'A,H8'B,H8'C), C12'(H12A,
 H12B,H12C), C2'(H2'A,H2'B,H2'C), C4'(H4'A,H4'B,H4'C), C1'(H1'A,H1'B,H1'C),
 C3'(H3'A,H3'B,H3'C), C11'(H11A,H11B,H11C)
3.g Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.68147(16) 0.75411(19) 0.19988(11) 0.0447(5) Uani 1 1 d . . . . .
H4 H 0.665621 0.745408 0.239056 0.067 Uiso 1 1 calc GR . . . .
O6 O 0.99633(18) 0.6824(2) 0.07107(11) 0.0510(6) Uani 1 1 d . . . . .
H6 H 0.980514 0.739954 0.054682 0.077 Uiso 1 1 calc GR . . . .
O7 O 0.88443(17) 0.43260(16) 0.22323(10) 0.0395(5) Uani 1 1 d . . . . .
O3 O 0.83032(19) 0.42968(18) 0.35497(11) 0.0510(6) Uani 1 1 d . . . . .
H3 H 0.866643 0.407778 0.321721 0.076 Uiso 1 1 d R . . . .
O5 O 0.8956(2) 0.8497(2) 0.05580(13) 0.0599(7) Uani 1 1 d . . . . .
O1 O 0.6223(2) 0.7348(2) 0.32460(12) 0.0670(8) Uani 1 1 d . . . . .
O2 O 0.6991(4) 0.6117(4) 0.53854(14) 0.1181(17) Uani 1 1 d . . . . .
C7A C 0.9383(2) 0.5611(2) 0.15041(14) 0.0343(6) Uani 1 1 d . . . . .
C7 C 0.9240(2) 0.6565(2) 0.11770(13) 0.0337(6) Uani 1 1 d . . . . .
C5A C 0.7629(2) 0.6878(2) 0.18343(13) 0.0325(6) Uani 1 1 d . . . . .
C12A C 0.8621(2) 0.5308(2) 0.19657(13) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.8350(2) 0.7237(2) 0.13287(13) 0.0323(6) Uani 1 1 d . . . . .
C6' C 0.7259(3) 0.8937(2) 0.09766(15) 0.0398(7) Uani 1 1 d . . . . .
H6' H 0.706039 0.905640 0.144185 0.048 Uiso 1 1 calc R . . . .
C2 C 0.6464(3) 0.6832(3) 0.43625(15) 0.0445(7) Uani 1 1 d . . . . .
C12B C 0.7726(2) 0.5895(2) 0.21453(13) 0.0315(6) Uani 1 1 d . . . . .
C11 C 1.0626(3) 0.4499(3) 0.26415(17) 0.0478(8) Uani 1 1 d . . . . .
H11 H 1.049993 0.419876 0.305661 0.057 Uiso 1 1 calc R . . . .
C5' C 0.8238(2) 0.8226(3) 0.09526(15) 0.0389(7) Uani 1 1 d . . . . .
C10 C 1.1349(3) 0.5257(3) 0.25995(17) 0.0487(8) Uani 1 1 d . . . . .
H10 H 1.165678 0.549331 0.299349 0.058 Uiso 1 1 calc R . . . .
C13A C 0.7090(2) 0.5705(2) 0.33573(13) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.6598(2) 0.6659(3) 0.36174(15) 0.0417(7) Uani 1 1 d . . . . .
C4A C 0.7715(2) 0.5117(2) 0.37577(14) 0.0367(7) Uani 1 1 d . . . . .
C7B C 1.0204(2) 0.4745(3) 0.14311(15) 0.0408(7) Uani 1 1 d . . . . .
H7B H 1.002473 0.431466 0.104035 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7866(3) 0.5269(3) 0.44989(15) 0.0434(7) Uani 1 1 d . . . . .
C7' C 0.6336(3) 0.8375(3) 0.06231(17) 0.0502(8) Uani 1 1 d . . . . .
H7'A H 0.652736 0.824881 0.016780 0.075 Uiso 1 1 calc GR . . . .
H7'B H 0.570770 0.881467 0.064032 0.075 Uiso 1 1 calc GR . . . .
H7'C H 0.619261 0.770983 0.083890 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.6904(3) 0.5430(3) 0.26262(15) 0.0510(9) Uani 1 1 d . . . . .
H13 H 0.631848 0.592950 0.253843 0.061 Uiso 0.497(10) 1 calc R . P A 1
H13A H 0.716693 0.469625 0.263412 0.061 Uiso 0.503(10) 1 calc R . P A 2
C8 C 1.1367(3) 0.5090(3) 0.13817(17) 0.0463(8) Uani 1 1 d . . . . .
H8A H 1.181938 0.446398 0.135933 0.056 Uiso 1 1 calc R . . . .
H8B H 1.146761 0.548969 0.097411 0.056 Uiso 1 1 calc R . . . .
C9 C 1.1714(2) 0.5769(3) 0.19669(17) 0.0457(7) Uani 1 1 d . . . . .
H9 H 1.134210 0.645301 0.192927 0.055 Uiso 1 1 calc R . . . .
C10' C 1.3278(4) 0.6542(5) 0.1338(3) 0.0857(15) Uani 1 1 d . . . . .
H10A H 1.319707 0.605917 0.097158 0.129 Uiso 1 1 calc GR . . . .
H10B H 1.401526 0.675003 0.137508 0.129 Uiso 1 1 calc GR . . . .
H10C H 1.284348 0.716058 0.126275 0.129 Uiso 1 1 calc GR . . . .
C8' C 0.7486(4) 1.0005(3) 0.06491(19) 0.0582(9) Uani 1 1 d . . . . .
H8'A H 0.812183 1.030908 0.083853 0.087 Uiso 1 1 calc GR . . . .
H8'B H 0.689149 1.047515 0.072202 0.087 Uiso 1 1 calc GR . . . .
H8'C H 0.758743 0.990469 0.018034 0.087 Uiso 1 1 calc GR . . . .
C12' C 1.0071(4) 0.2889(3) 0.1975(2) 0.0704(12) Uani 1 1 d . . . . .
H12A H 0.992053 0.254601 0.239052 0.106 Uiso 1 1 calc GR . . . .
H12B H 1.078181 0.270550 0.183233 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.956305 0.265810 0.164690 0.106 Uiso 1 1 calc GR . . . .
C11A C 0.9990(3) 0.4085(2) 0.20601(17) 0.0448(7) Uani 1 1 d . . . . .
C3 C 0.7108(3) 0.6076(4) 0.47908(16) 0.0580(10) Uani 1 1 d . . . . .
C15' C 0.5871(4) 0.4580(5) 0.17139(19) 0.0803(16) Uani 1 1 d . . . . .
H15A H 0.549509 0.393979 0.160008 0.120 Uiso 0.497(10) 1 calc R . P A 1
H15B H 0.538838 0.517268 0.169262 0.120 Uiso 0.497(10) 1 calc R . P A 1
H15C H 0.644959 0.468818 0.140663 0.120 Uiso 0.497(10) 1 calc R . P A 1
H15D H 0.515996 0.444256 0.155459 0.120 Uiso 0.503(10) 1 calc R . P A 2
H15E H 0.625745 0.498752 0.138931 0.120 Uiso 0.503(10) 1 calc R . P A 2
H15F H 0.623460 0.391796 0.178898 0.120 Uiso 0.503(10) 1 calc R . P A 2
C2' C 0.5275(4) 0.6618(5) 0.4509(2) 0.0787(14) Uani 1 1 d . . . . .
H2'A H 0.483875 0.706243 0.423152 0.118 Uiso 1 1 calc GR . . . .
H2'B H 0.512794 0.677266 0.496776 0.118 Uiso 1 1 calc GR . . . .
H2'C H 0.511447 0.588496 0.442096 0.118 Uiso 1 1 calc GR . . . .
C4' C 0.9025(3) 0.5633(4) 0.4631(2) 0.0704(12) Uani 1 1 d . . . . .
H4'A H 0.915528 0.629120 0.440442 0.106 Uiso 1 1 calc GR . . . .
H4'B H 0.951391 0.510178 0.447221 0.106 Uiso 1 1 calc GR . . . .
H4'C H 0.912689 0.573133 0.510029 0.106 Uiso 1 1 calc GR . . . .
C14' C 0.5267(4) 0.4401(4) 0.28942(19) 0.0773(14) Uani 1 1 d . . . . .
H14A H 0.490073 0.375279 0.278661 0.116 Uiso 0.497(10) 1 calc R . P A 1
H14B H 0.543345 0.441044 0.335999 0.116 Uiso 0.497(10) 1 calc R . P A 1
H14C H 0.481663 0.499623 0.278860 0.116 Uiso 0.497(10) 1 calc R . P A 1
H14D H 0.455048 0.424481 0.275159 0.116 Uiso 0.503(10) 1 calc R . P A 2
H14E H 0.567849 0.375677 0.290696 0.116 Uiso 0.503(10) 1 calc R . P A 2
H14F H 0.524817 0.471265 0.332963 0.116 Uiso 0.503(10) 1 calc R . P A 2
C9' C 1.2927(3) 0.6001(3) 0.1973(2) 0.0610(10) Uani 1 1 d . . . . .
H9' H 1.330822 0.532261 0.200881 0.073 Uiso 1 1 calc R . . . .
C1' C 0.6705(6) 0.7978(4) 0.4540(3) 0.107(2) Uani 1 1 d . . . . .
H1'A H 0.746368 0.809563 0.452078 0.161 Uiso 1 1 calc GR . . . .
H1'B H 0.645039 0.812325 0.498069 0.161 Uiso 1 1 calc GR . . . .
H1'C H 0.635188 0.844052 0.422970 0.161 Uiso 1 1 calc GR . . . .
C3' C 0.7677(5) 0.4215(3) 0.48551(19) 0.0745(13) Uani 1 1 d . . . . .
H3'A H 0.773101 0.432101 0.532649 0.112 Uiso 1 1 calc GR . . . .
H3'B H 0.820650 0.370878 0.471532 0.112 Uiso 1 1 calc GR . . . .
H3'C H 0.697624 0.395332 0.474776 0.112 Uiso 1 1 calc GR . . . .
C11' C 1.3238(4) 0.6690(5) 0.2570(3) 0.0889(16) Uani 1 1 d . . . . .
H11A H 1.315122 0.628741 0.297193 0.133 Uiso 1 1 calc GR . . . .
H11B H 1.278639 0.730703 0.258531 0.133 Uiso 1 1 calc GR . . . .
H11C H 1.397217 0.690727 0.252759 0.133 Uiso 1 1 calc GR . . . .
C13' C 0.6354(5) 0.4475(5) 0.2472(3) 0.039(2) Uani 0.497(10) 1 d . . P A 1
H13' H 0.680675 0.384518 0.252756 0.047 Uiso 0.497(10) 1 calc R . P A 1
C13" C 0.5810(4) 0.5221(5) 0.2383(3) 0.0322(18) Uani 0.503(10) 1 d . . P A 2
H13" H 0.539141 0.587537 0.233616 0.039 Uiso 0.503(10) 1 calc R . P A 2


_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
O4 C5A 1.356(3) . ?
O6 C7 1.342(3) . ?
O7 C12A 1.375(3) . ?
O7 C11A 1.503(4) . ?
O3 C4A 1.334(4) . ?
O5 C5' 1.245(4) . ?
O1 C1 1.236(4) . ?
O2 C3 1.206(5) . ?
C7A C7 1.380(4) . ?
C7A C12A 1.384(4) . ?
C7A C7B 1.503(4) . ?
C7 C6 1.429(4) . ?
C5A C6 1.432(4) . ?
C5A C12B 1.391(4) . ?
C12A C12B 1.387(4) . ?
C6 C5' 1.463(4) . ?
C6' C5' 1.515(4) . ?
C6' C7' 1.527(5) . ?
C6' C8' 1.523(5) . ?
C2 C1 1.524(4) . ?
C2 C3 1.514(5) . ?
C2 C2' 1.538(6) . ?
C2 C1' 1.515(5) . ?
C12B C13 1.526(4) . ?
C11 C10 1.315(5) . ?
C11 C11A 1.506(5) . ?
C10 C9 1.498(5) . ?
C13A C1 1.446(4) . ?
C13A C4A 1.344(4) . ?
C13A C13 1.529(4) . ?
C4A C4 1.515(4) . ?
C7B C8 1.519(5) . ?
C7B C11A 1.537(5) . ?
C4 C3 1.507(5) . ?
C4 C4' 1.541(5) . ?
C4 C3' 1.525(5) . ?
C13 C13' 1.418(7) . ?
C13 C13" 1.475(6) . ?
C8 C9 1.518(5) . ?
C9 C9' 1.543(5) . ?
C10' C9' 1.514(6) . ?
C12' C11A 1.518(5) . ?
C15' C13' 1.646(7) . ?
C15' C13" 1.570(7) . ?
C14' C13' 1.603(7) . ?
C14' C13" 1.606(7) . ?
C9' C11' 1.531(7) . ?

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
C12A O7 C11A 106.5(2) . . ?
C7 C7A C12A 118.1(3) . . ?
C7 C7A C7B 132.2(3) . . ?
C12A C7A C7B 109.5(3) . . ?
O6 C7 C7A 117.2(3) . . ?
O6 C7 C6 121.9(3) . . ?
C7A C7 C6 120.9(2) . . ?
O4 C5A C6 116.8(3) . . ?
O4 C5A C12B 120.2(2) . . ?
C12B C5A C6 123.1(3) . . ?
O7 C12A C7A 111.7(2) . . ?
O7 C12A C12B 122.7(2) . . ?
C7A C12A C12B 125.6(3) . . ?
C7 C6 C5A 117.0(3) . . ?
C7 C6 C5' 117.9(2) . . ?
C5A C6 C5' 125.1(3) . . ?
C5' C6' C7' 108.7(3) . . ?
C5' C6' C8' 110.9(3) . . ?
C8' C6' C7' 110.3(3) . . ?
C1 C2 C2' 105.7(3) . . ?
C3 C2 C1 114.4(3) . . ?
C3 C2 C2' 107.1(3) . . ?
C3 C2 C1' 111.0(4) . . ?
C1' C2 C1 110.2(3) . . ?
C1' C2 C2' 108.2(4) . . ?
C5A C12B C13 124.6(3) . . ?
C12A C12B C5A 115.2(2) . . ?
C12A C12B C13 120.1(3) . . ?
C10 C11 C11A 124.2(3) . . ?
O5 C5' C6 119.5(3) . . ?
O5 C5' C6' 116.1(3) . . ?
C6 C5' C6' 124.3(3) . . ?
C11 C10 C9 125.1(3) . . ?
C1 C13A C13 118.1(3) . . ?
C4A C13A C1 119.1(3) . . ?
C4A C13A C13 122.7(3) . . ?
O1 C1 C2 117.0(3) . . ?
O1 C1 C13A 121.6(3) . . ?
C13A C1 C2 121.4(3) . . ?
O3 C4A C13A 123.9(3) . . ?
O3 C4A C4 109.8(3) . . ?
C13A C4A C4 126.4(3) . . ?
C7A C7B C8 116.8(3) . . ?
C7A C7B C11A 101.1(2) . . ?
C8 C7B C11A 112.0(3) . . ?
C4A C4 C4' 108.9(3) . . ?
C4A C4 C3' 109.5(3) . . ?
C3 C4 C4A 113.0(3) . . ?
C3 C4 C4' 108.8(3) . . ?
C3 C4 C3' 107.8(3) . . ?
C3' C4 C4' 108.7(4) . . ?
C12B C13 C13A 114.9(2) . . ?
C13' C13 C12B 120.8(4) . . ?
C13' C13 C13A 118.4(4) . . ?
C13" C13 C12B 118.7(3) . . ?
C13" C13 C13A 120.0(3) . . ?
C9 C8 C7B 112.5(3) . . ?
C10 C9 C8 109.3(3) . . ?
C10 C9 C9' 111.9(3) . . ?
C8 C9 C9' 113.1(3) . . ?
O7 C11A C11 104.7(2) . . ?
O7 C11A C7B 104.2(2) . . ?
O7 C11A C12' 106.8(3) . . ?
C11 C11A C7B 111.2(3) . . ?
C11 C11A C12' 113.3(3) . . ?
C12' C11A C7B 115.5(3) . . ?
O2 C3 C2 118.3(4) . . ?
O2 C3 C4 119.4(4) . . ?
C4 C3 C2 122.3(3) . . ?
C10' C9' C9 111.2(3) . . ?
C10' C9' C11' 109.6(4) . . ?
C11' C9' C9 111.3(4) . . ?
C13 C13' C15' 108.2(5) . . ?
C13 C13' C14' 110.1(4) . . ?
C14' C13' C15' 100.7(4) . . ?
C13 C13" C15' 109.3(4) . . ?
C13 C13" C14' 107.0(4) . . ?
C15' C13" C14' 103.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
