# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1-mcmt99b2
_database_code_depnum_ccdc_archive 'CCDC 1953054'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-21T09:50:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C28 H36 O4'
_chemical_formula_weight         436.57
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.7797(3)
_cell_length_b                   13.9645(7)
_cell_length_c                   21.3823(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2322.96(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6388
_cell_measurement_theta_min      3.724
_cell_measurement_theta_max      73.581

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 -3 0.1915
0 9 3 0.1915
0 2 -14 0.1726
0 -2 14 0.1726
-5 -2 0 0.2272
5 2 0 0.2272


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.826
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.805

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0247782
_diffrn_orient_matrix_ub_12      0.0051409
_diffrn_orient_matrix_ub_13      0.0714715
_diffrn_orient_matrix_ub_21      -0.032546
_diffrn_orient_matrix_ub_22      0.1085136
_diffrn_orient_matrix_ub_23      -0.0047791
_diffrn_orient_matrix_ub_31      -0.1937472
_diffrn_orient_matrix_ub_32      -0.0187596
_diffrn_orient_matrix_ub_33      -0.0082179
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            14520
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.781
_diffrn_reflns_theta_max         73.807
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_coverage         0.726
_reflns_number_total             4554
_reflns_number_gt                4262
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.5673P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_number_reflns         4554
_refine_ls_number_parameters     296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.038

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C 0.0862(3) 0.14816(15) -0.57551(10) 0.0216(5) Uani 1 1 d . . . . .
H1A H 0.103768 0.210123 -0.553937 0.026 Uiso 1 1 calc R U . . .
H1B H 0.181121 0.104946 -0.563101 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0944(3) 0.16457(17) -0.64663(11) 0.0271(5) Uani 1 1 d . . . . .
H2A H 0.103598 0.101709 -0.667774 0.033 Uiso 1 1 calc R U . . .
H2B H -0.014266 0.194796 -0.660422 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2388(3) 0.22498(16) -0.66652(10) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.3558(3) 0.27392(16) -0.68399(10) 0.0232(5) Uani 1 1 d . . . . .
C5 C -0.2281(3) 0.18006(15) -0.56134(10) 0.0214(5) Uani 1 1 d . . . . .
C6 C -0.4122(3) 0.14658(16) -0.56034(12) 0.0251(5) Uani 1 1 d . . . . .
H6A H -0.486711 0.198194 -0.576831 0.03 Uiso 1 1 calc R U . . .
H6B H -0.446712 0.134179 -0.516516 0.03 Uiso 1 1 calc R U . . .
C7 C -0.4410(3) 0.05561(15) -0.59899(11) 0.0226(5) Uani 1 1 d . . . . .
H7A H -0.560752 0.033251 -0.593314 0.027 Uiso 1 1 calc R U . . .
H7B H -0.42394 0.070165 -0.643876 0.027 Uiso 1 1 calc R U . . .
C8 C -0.3174(3) -0.02314(15) -0.57923(10) 0.0175(4) Uani 1 1 d . . . . .
H8 H -0.33433 -0.036447 -0.533694 0.021 Uiso 1 1 calc R U . . .
C9 C -0.1300(3) 0.01019(14) -0.58974(10) 0.0168(4) Uani 1 1 d . . . . .
H9 H -0.120605 0.026009 -0.635219 0.02 Uiso 1 1 calc R U . . .
C10 C -0.0854(3) 0.10453(15) -0.55370(10) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.0023(3) -0.06962(16) -0.57748(11) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.116471 -0.047816 -0.592175 0.028 Uiso 1 1 calc R U . . .
H11B H 0.010391 -0.080674 -0.531836 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0417(3) -0.16478(15) -0.60984(11) 0.0225(5) Uani 1 1 d . . . . .
H12A H -0.028963 -0.15732 -0.655643 0.027 Uiso 1 1 calc R U . . .
H12B H 0.039702 -0.214864 -0.595842 0.027 Uiso 1 1 calc R U . . .
C13 C -0.2250(3) -0.19614(14) -0.59485(9) 0.0176(4) Uani 1 1 d . . . . .
C14 C -0.3467(3) -0.11531(14) -0.61567(9) 0.0168(4) Uani 1 1 d . . . . .
H14 H -0.318791 -0.101065 -0.660366 0.02 Uiso 1 1 calc R U . . .
C15 C -0.5268(3) -0.16060(15) -0.61503(10) 0.0206(4) Uani 1 1 d . . . . .
H15A H -0.601989 -0.130347 -0.646733 0.025 Uiso 1 1 calc R U . . .
H15B H -0.580942 -0.15387 -0.57336 0.025 Uiso 1 1 calc R U . . .
C16 C -0.4946(3) -0.26705(16) -0.63081(10) 0.0241(5) Uani 1 1 d . . . . .
H16A H -0.543365 -0.308896 -0.597903 0.029 Uiso 1 1 calc R U . . .
H16B H -0.548335 -0.28385 -0.671326 0.029 Uiso 1 1 calc R U . . .
C17 C -0.2982(3) -0.27897(15) -0.63430(10) 0.0210(5) Uani 1 1 d . . . . .
H17 H -0.25822 -0.273533 -0.678606 0.025 Uiso 1 1 calc R U . . .
C18 C -0.2452(3) -0.22091(16) -0.52549(10) 0.0229(5) Uani 1 1 d . . . . .
H18A H -0.17164 -0.275647 -0.515215 0.034 Uiso 1 1 calc R U . . .
H18B H -0.365422 -0.237279 -0.51686 0.034 Uiso 1 1 calc R U . . .
H18C H -0.211641 -0.165674 -0.500005 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0746(3) 0.08710(16) -0.48206(10) 0.0253(5) Uani 1 1 d . . . . .
H19A H -0.177789 0.053043 -0.468038 0.038 Uiso 1 1 calc R U . . .
H19B H -0.066589 0.14873 -0.460331 0.038 Uiso 1 1 calc R U . . .
H19C H 0.027374 0.048533 -0.47261 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1114(3) -0.41533(16) -0.62765(11) 0.0280(5) Uani 1 1 d . . . . .
C21 C -0.0876(4) -0.50878(18) -0.59414(14) 0.0384(6) Uani 1 1 d . . . . .
H21A H -0.086339 -0.497543 -0.548904 0.058 Uiso 1 1 calc R U . . .
H21B H 0.021511 -0.537837 -0.60695 0.058 Uiso 1 1 calc R U . . .
H21C H -0.182519 -0.552018 -0.604683 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4976(3) 0.33199(16) -0.70466(10) 0.0215(5) Uani 1 1 d . . . . .
C23 C 0.6589(3) 0.29056(16) -0.71406(10) 0.0245(5) Uani 1 1 d . . . . .
H23 H 0.67471 0.224064 -0.706621 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7959(3) 0.34571(18) -0.73412(11) 0.0275(5) Uani 1 1 d . . . . .
H24 H 0.905393 0.317143 -0.740288 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7733(3) 0.44241(18) -0.74520(10) 0.0285(5) Uani 1 1 d . . . . .
H25 H 0.867527 0.480162 -0.759041 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6134(3) 0.48472(17) -0.73619(10) 0.0265(5) Uani 1 1 d . . . . .
H26 H 0.599004 0.551187 -0.744067 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4744(3) 0.43057(16) -0.71575(10) 0.0227(5) Uani 1 1 d . . . . .
C28 C 0.3004(4) 0.47366(18) -0.70428(13) 0.0331(6) Uani 1 1 d . . . . .
H28A H 0.21087 0.429682 -0.720309 0.04 Uiso 1 1 calc R U . . .
H28B H 0.282599 0.481124 -0.658696 0.04 Uiso 1 1 calc R U . . .
O1 O -0.1944(2) 0.26445(11) -0.56521(9) 0.0313(4) Uani 1 1 d . . . . .
O2 O -0.2567(2) -0.37317(10) -0.60936(7) 0.0253(4) Uani 1 1 d . . . . .
O3 O -0.0142(2) -0.38099(13) -0.66560(10) 0.0400(5) Uani 1 1 d . . . . .
O4 O 0.2826(3) 0.56323(13) -0.73342(9) 0.0374(5) Uani 1 1 d D . . . .
H4D H 0.194(4) 0.586(2) -0.7151(16) 0.056 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.539(3) . ?
C1 C10 1.540(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.467(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.198(3) . ?
C4 C22 1.439(3) . ?
C5 O1 1.210(3) . ?
C5 C6 1.507(3) . ?
C5 C10 1.540(3) . ?
C6 C7 1.532(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.521(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C14 1.522(3) . ?
C8 C9 1.547(3) . ?
C8 H8 1 . ?
C9 C11 1.540(3) . ?
C9 C10 1.565(3) . ?
C9 H9 1 . ?
C10 C19 1.553(3) . ?
C11 C12 1.537(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.525(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.531(3) . ?
C13 C14 1.539(3) . ?
C13 C17 1.541(3) . ?
C14 C15 1.537(3) . ?
C14 H14 1 . ?
C15 C16 1.545(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.539(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 O2 1.456(3) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O3 1.208(3) . ?
C20 O2 1.333(3) . ?
C20 C21 1.500(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.397(3) . ?
C22 C27 1.408(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.95 . ?
C24 C25 1.382(3) . ?
C24 H24 0.95 . ?
C25 C26 1.391(4) . ?
C25 H25 0.95 . ?
C26 C27 1.390(3) . ?
C26 H26 0.95 . ?
C27 C28 1.502(3) . ?
C28 O4 1.404(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O4 H4D 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 113.21(19) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.81(19) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 178.7(2) . . ?
C3 C4 C22 179.4(3) . . ?
O1 C5 C6 120.6(2) . . ?
O1 C5 C10 121.2(2) . . ?
C6 C5 C10 118.10(18) . . ?
C5 C6 C7 112.87(18) . . ?
C5 C6 H6A 109 . . ?
C7 C6 H6A 109 . . ?
C5 C6 H6B 109 . . ?
C7 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 110.93(18) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108 . . ?
C7 C8 C14 111.99(17) . . ?
C7 C8 C9 109.77(17) . . ?
C14 C8 C9 108.75(16) . . ?
C7 C8 H8 108.8 . . ?
C14 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C11 C9 C8 112.81(16) . . ?
C11 C9 C10 112.17(17) . . ?
C8 C9 C10 112.99(17) . . ?
C11 C9 H9 106.1 . . ?
C8 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
C5 C10 C1 108.76(17) . . ?
C5 C10 C19 104.55(17) . . ?
C1 C10 C19 108.28(18) . . ?
C5 C10 C9 111.39(17) . . ?
C1 C10 C9 112.09(17) . . ?
C19 C10 C9 111.44(17) . . ?
C12 C11 C9 113.58(18) . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.23(18) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
C12 C13 C18 111.38(18) . . ?
C12 C13 C14 107.69(16) . . ?
C18 C13 C14 112.50(17) . . ?
C12 C13 C17 116.48(17) . . ?
C18 C13 C17 108.82(17) . . ?
C14 C13 C17 99.48(16) . . ?
C8 C14 C15 118.69(17) . . ?
C8 C14 C13 112.32(17) . . ?
C15 C14 C13 104.86(16) . . ?
C8 C14 H14 106.8 . . ?
C15 C14 H14 106.8 . . ?
C13 C14 H14 106.8 . . ?
C14 C15 C16 104.27(17) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 105.99(18) . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O2 C17 C16 107.47(17) . . ?
O2 C17 C13 113.31(17) . . ?
C16 C17 C13 105.03(18) . . ?
O2 C17 H17 110.3 . . ?
C16 C17 H17 110.3 . . ?
C13 C17 H17 110.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 O2 123.5(2) . . ?
O3 C20 C21 126.1(2) . . ?
O2 C20 C21 110.4(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 C4 120.0(2) . . ?
C27 C22 C4 120.3(2) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 C28 122.3(2) . . ?
C22 C27 C28 118.7(2) . . ?
O4 C28 C27 111.9(2) . . ?
O4 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
O4 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C20 O2 C17 118.66(17) . . ?
C28 O4 H4D 102(2) . . ?

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
C10 C1 C2 C3 167.09(19) . . . . ?
O1 C5 C6 C7 139.7(2) . . . . ?
C10 C5 C6 C7 -43.6(3) . . . . ?
C5 C6 C7 C8 53.5(3) . . . . ?
C6 C7 C8 C14 178.38(17) . . . . ?
C6 C7 C8 C9 -60.7(2) . . . . ?
C7 C8 C9 C11 -173.83(17) . . . . ?
C14 C8 C9 C11 -51.0(2) . . . . ?
C7 C8 C9 C10 57.6(2) . . . . ?
C14 C8 C9 C10 -179.54(16) . . . . ?
O1 C5 C10 C1 -20.1(3) . . . . ?
C6 C5 C10 C1 163.23(19) . . . . ?
O1 C5 C10 C19 95.4(2) . . . . ?
C6 C5 C10 C19 -81.3(2) . . . . ?
O1 C5 C10 C9 -144.1(2) . . . . ?
C6 C5 C10 C9 39.2(2) . . . . ?
C2 C1 C10 C5 -69.6(2) . . . . ?
C2 C1 C10 C19 177.37(18) . . . . ?
C2 C1 C10 C9 54.0(2) . . . . ?
C11 C9 C10 C5 -174.43(17) . . . . ?
C8 C9 C10 C5 -45.6(2) . . . . ?
C11 C9 C10 C1 63.4(2) . . . . ?
C8 C9 C10 C1 -167.68(17) . . . . ?
C11 C9 C10 C19 -58.1(2) . . . . ?
C8 C9 C10 C19 70.8(2) . . . . ?
C8 C9 C11 C12 48.5(2) . . . . ?
C10 C9 C11 C12 177.44(18) . . . . ?
C9 C11 C12 C13 -52.0(2) . . . . ?
C11 C12 C13 C18 -66.2(2) . . . . ?
C11 C12 C13 C14 57.5(2) . . . . ?
C11 C12 C13 C17 168.16(18) . . . . ?
C7 C8 C14 C15 -55.9(2) . . . . ?
C9 C8 C14 C15 -177.37(17) . . . . ?
C7 C8 C14 C13 -178.62(17) . . . . ?
C9 C8 C14 C13 59.9(2) . . . . ?
C12 C13 C14 C8 -63.7(2) . . . . ?
C18 C13 C14 C8 59.4(2) . . . . ?
C17 C13 C14 C8 174.46(16) . . . . ?
C12 C13 C14 C15 166.09(17) . . . . ?
C18 C13 C14 C15 -70.8(2) . . . . ?
C17 C13 C14 C15 44.23(19) . . . . ?
C8 C14 C15 C16 -157.10(17) . . . . ?
C13 C14 C15 C16 -30.7(2) . . . . ?
C14 C15 C16 C17 4.5(2) . . . . ?
C15 C16 C17 O2 144.10(17) . . . . ?
C15 C16 C17 C13 23.2(2) . . . . ?
C12 C13 C17 O2 86.7(2) . . . . ?
C18 C13 C17 O2 -40.2(2) . . . . ?
C14 C13 C17 O2 -158.02(17) . . . . ?
C12 C13 C17 C16 -156.30(18) . . . . ?
C18 C13 C17 C16 76.8(2) . . . . ?
C14 C13 C17 C16 -41.00(19) . . . . ?
C27 C22 C23 C24 0.0(3) . . . . ?
C4 C22 C23 C24 179.8(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C25 C26 C27 C28 178.8(2) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C4 C22 C27 C26 -179.5(2) . . . . ?
C23 C22 C27 C28 -179.0(2) . . . . ?
C4 C22 C27 C28 1.2(3) . . . . ?
C26 C27 C28 O4 17.7(3) . . . . ?
C22 C27 C28 O4 -163.1(2) . . . . ?
O3 C20 O2 C17 -2.6(3) . . . . ?
C21 C20 O2 C17 176.87(19) . . . . ?
C16 C17 O2 C20 155.22(19) . . . . ?
C13 C17 O2 C20 -89.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4D O3 0.85(2) 1.99(2) 2.836(3) 171(3) 1_565 yes
O4 H4D O3 0.85(2) 1.99(2) 2.836(3) 171(3) 1_565 yes

####################################################################### 
# 
# 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_7-mcmt105c2_sq
_database_code_depnum_ccdc_archive 'CCDC 1953058'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-22T12:47:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H48 O4'
_chemical_formula_weight         520.72
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3526(7)
_cell_length_b                   7.2237(3)
_cell_length_c                   19.7666(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.982(6)
_cell_angle_gamma                90
_cell_volume                     1565.91(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4338
_cell_measurement_theta_min      3.973
_cell_measurement_theta_max      73.147

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -13 0.0235
-1 0 13 0.0235
1 -5 -1 0.2038
-1 5 1 0.2038
-7 0 1 0.0422
7 0 -1 0.0422


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.975
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.973

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.1039053
_diffrn_orient_matrix_ub_12      0.0550539
_diffrn_orient_matrix_ub_13      0.0638068
_diffrn_orient_matrix_ub_21      -0.089986
_diffrn_orient_matrix_ub_22      -0.0034428
_diffrn_orient_matrix_ub_23      0.0465784
_diffrn_orient_matrix_ub_31      0.0292435
_diffrn_orient_matrix_ub_32      -0.205791
_diffrn_orient_matrix_ub_33      0.0165343
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_number            14649
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.031
_diffrn_reflns_theta_max         74.106
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981

_diffrn_reflns_point_group_measured_fraction_max 0.744
_reflns_Friedel_fraction_full    0.504
_reflns_Friedel_fraction_max     0.464
_reflns_Friedel_coverage         0.4
_reflns_number_total             4727
_reflns_number_gt                4048
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4727
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 1013 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.037

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1' C -0.1880(3) -0.3802(4) -0.93386(18) 0.0472(9) Uani 1 1 d . . . . .
H1'A H -0.205965 -0.273613 -0.906651 0.057 Uiso 1 1 calc R U . . .
H1'B H -0.231779 -0.363261 -0.983716 0.057 Uiso 1 1 calc R U . . .
C1 C -0.1222(3) -0.9720(4) -0.74614(15) 0.0293(6) Uani 1 1 d . . . . .
H1A H -0.079866 -1.071072 -0.714428 0.035 Uiso 1 1 calc R U . . .
H1B H -0.208043 -1.01149 -0.764701 0.035 Uiso 1 1 calc R U . . .
C2 C -0.0639(3) -0.9585(4) -0.80769(15) 0.0327(6) Uani 1 1 d . . . . .
H2A H -0.052811 -1.085193 -0.824112 0.039 Uiso 1 1 calc R U . . .
H2B H 0.017985 -0.902283 -0.790782 0.039 Uiso 1 1 calc R U . . .
C3 C -0.1372(3) -0.8450(4) -0.87001(15) 0.0363(7) Uani 1 1 d . . . . .
H3A H -0.114643 -0.885996 -0.912791 0.044 Uiso 1 1 calc R U . . .
H3B H -0.224969 -0.87191 -0.876629 0.044 Uiso 1 1 calc R U . . .
C4' C -0.0124(3) -0.5542(4) -0.88562(14) 0.0333(6) Uani 1 1 d . . . . .
C4 C -0.1181(3) -0.6374(4) -0.86223(15) 0.0334(6) Uani 1 1 d . . . . .
C5' C 0.1090(3) -0.6051(5) -0.87002(16) 0.0392(7) Uani 1 1 d . . . . .
H5' H 0.137427 -0.711843 -0.84259 0.047 Uiso 1 1 calc R U . . .
C5 C -0.1799(3) -0.6347(3) -0.75206(14) 0.0280(6) Uani 1 1 d . . . . .
H5 H -0.257637 -0.679244 -0.78447 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2061(3) -0.4621(4) -0.71371(15) 0.0315(6) Uani 1 1 d . . . . .
H6A H -0.127903 -0.406046 -0.687785 0.038 Uiso 1 1 calc R U . . .
H6B H -0.249711 -0.370516 -0.748509 0.038 Uiso 1 1 calc R U . . .
C6' C 0.1888(3) -0.4943(5) -0.89590(17) 0.0463(8) Uani 1 1 d . . . . .
H6' H 0.272611 -0.526434 -0.886093 0.056 Uiso 1 1 calc R U . . .
C7' C 0.1467(4) -0.3382(5) -0.93567(18) 0.0514(9) Uani 1 1 d . . . . .
H7' H 0.202272 -0.265249 -0.952925 0.062 Uiso 1 1 calc R U . . .
C7 C -0.2824(3) -0.5043(3) -0.66265(15) 0.0308(6) Uani 1 1 d . . . . .
H7A H -0.363918 -0.549043 -0.688776 0.037 Uiso 1 1 calc R U . . .
H7B H -0.293558 -0.389889 -0.637463 0.037 Uiso 1 1 calc R U . . .
C8 C -0.2198(3) -0.6518(3) -0.60982(14) 0.0239(5) Uani 1 1 d . . . . .
H8 H -0.138207 -0.603352 -0.583718 0.029 Uiso 1 1 calc R U . . .
C8' C 0.0256(4) -0.2870(4) -0.95060(16) 0.0482(9) Uani 1 1 d . . . . .
H8' H -0.002713 -0.178897 -0.977213 0.058 Uiso 1 1 calc R U . . .
C9' C -0.0538(3) -0.3984(4) -0.92552(15) 0.0372(7) Uani 1 1 d . . . . .
C9 C -0.1998(3) -0.8293(3) -0.64930(14) 0.0245(5) Uani 1 1 d . . . . .
H9 H -0.282213 -0.86791 -0.677914 0.029 Uiso 1 1 calc R U . . .
C10 C -0.1212(2) -0.7954(3) -0.70225(14) 0.0252(5) Uani 1 1 d . . . . .
C11 C -0.1519(3) -0.9903(3) -0.59911(15) 0.0283(6) Uani 1 1 d . . . . .
H11A H -0.065858 -0.964976 -0.574365 0.034 Uiso 1 1 calc R U . . .
H11B H -0.153444 -1.104458 -0.627011 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2238(3) -1.0253(3) -0.54442(15) 0.0274(6) Uani 1 1 d . . . . .
H12A H -0.306562 -1.070294 -0.568097 0.033 Uiso 1 1 calc R U . . .
H12B H -0.182409 -1.122348 -0.511369 0.033 Uiso 1 1 calc R U . . .
C13 C -0.2336(2) -0.8483(3) -0.50399(13) 0.0223(5) Uani 1 1 d . . . . .
C14 C -0.2917(2) -0.6972(3) -0.55714(14) 0.0239(5) Uani 1 1 d . . . . .
H14 H -0.371737 -0.747929 -0.584667 0.029 Uiso 1 1 calc R U . . .
C15 C -0.3218(3) -0.5418(3) -0.51116(14) 0.0269(6) Uani 1 1 d . . . . .
H15A H -0.386392 -0.45927 -0.538481 0.032 Uiso 1 1 calc R U . . .
H15B H -0.24863 -0.467301 -0.489436 0.032 Uiso 1 1 calc R U . . .
C16 C -0.3666(2) -0.6516(4) -0.45545(14) 0.0255(5) Uani 1 1 d . . . . .
H16 H -0.457275 -0.64275 -0.464366 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3262(2) -0.8561(3) -0.45880(14) 0.0234(5) Uani 1 1 d . . . . .
H17 H -0.398153 -0.932268 -0.483383 0.028 Uiso 1 1 calc R U . . .
C18 C -0.1068(2) -0.7887(4) -0.46027(14) 0.0268(6) Uani 1 1 d . . . . .
H18A H -0.057986 -0.746219 -0.491526 0.04 Uiso 1 1 calc R U . . .
H18B H -0.066188 -0.894157 -0.432652 0.04 Uiso 1 1 calc R U . . .
H18C H -0.115399 -0.687868 -0.428739 0.04 Uiso 1 1 calc R U . . .
C19 C 0.0114(3) -0.7491(4) -0.66449(15) 0.0311(6) Uani 1 1 d . . . . .
H19A H 0.012798 -0.659473 -0.627084 0.047 Uiso 1 1 calc R U . . .
H19B H 0.052305 -0.696044 -0.698002 0.047 Uiso 1 1 calc R U . . .
H19C H 0.053812 -0.86231 -0.64428 0.047 Uiso 1 1 calc R U . . .
C20 C -0.2853(2) -0.9147(3) -0.38149(15) 0.0264(6) Uani 1 1 d . . . . .
H20 H -0.19468 -0.93006 -0.369303 0.032 Uiso 1 1 calc R U . . .
C21 C -0.3395(3) -1.0975(4) -0.36437(16) 0.0341(6) Uani 1 1 d . . . . .
H21A H -0.315496 -1.1178 -0.313627 0.051 Uiso 1 1 calc R U . . .
H21B H -0.309195 -1.1996 -0.387851 0.051 Uiso 1 1 calc R U . . .
H21C H -0.428666 -1.092193 -0.380678 0.051 Uiso 1 1 calc R U . . .
C22 C -0.3127(2) -0.7451(4) -0.34146(14) 0.0270(6) Uani 1 1 d . . . . .
C23 C -0.2243(3) -0.7128(4) -0.27108(15) 0.0309(6) Uani 1 1 d . . . . .
H23A H -0.142673 -0.685236 -0.277905 0.037 Uiso 1 1 calc R U . . .
H23B H -0.217542 -0.827087 -0.242693 0.037 Uiso 1 1 calc R U . . .
C24 C -0.2639(3) -0.5535(4) -0.23156(14) 0.0338(6) Uani 1 1 d . . . . .
H24A H -0.209647 -0.547055 -0.183551 0.041 Uiso 1 1 calc R U . . .
H24B H -0.256655 -0.435313 -0.25553 0.041 Uiso 1 1 calc R U . . .
C25 C -0.3950(3) -0.5795(4) -0.22781(15) 0.0379(7) Uani 1 1 d . . . . .
H25 H -0.399085 -0.690671 -0.198383 0.046 Uiso 1 1 calc R U . . .
C26 C -0.4751(3) -0.6131(4) -0.30136(15) 0.0334(6) Uani 1 1 d . . . . .
H26A H -0.559882 -0.635729 -0.298942 0.04 Uiso 1 1 calc R U . . .
H26B H -0.475042 -0.500901 -0.330101 0.04 Uiso 1 1 calc R U . . .
C27 C -0.4409(4) -0.4112(6) -0.1952(2) 0.0585(10) Uani 1 1 d . . . . .
H27A H -0.387478 -0.388915 -0.148405 0.088 Uiso 1 1 calc R U . . .
H27B H -0.524127 -0.434669 -0.191659 0.088 Uiso 1 1 calc R U . . .
H27C H -0.440609 -0.302317 -0.224735 0.088 Uiso 1 1 calc R U . . .
O1 O -0.09890(19) -0.5739(2) -0.79254(10) 0.0311(4) Uani 1 1 d . . . . .
O2 O -0.2226(2) -0.5513(3) -0.90726(11) 0.0426(5) Uani 1 1 d . . . . .
O3 O -0.30731(18) -0.5922(2) -0.38541(10) 0.0283(4) Uani 1 1 d . . . . .
O4 O -0.43410(17) -0.7676(3) -0.33442(10) 0.0299(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1' O2 1.437(4) . ?
C1' C9' 1.495(5) . ?
C1' H1'A 0.99 . ?
C1' H1'B 0.99 . ?
C1 C2 1.531(4) . ?
C1 C10 1.541(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.534(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.518(4) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4' C5' 1.381(4) . ?
C4' C9' 1.385(4) . ?
C4' C4 1.517(4) . ?
C4 O1 1.414(3) . ?
C4 O2 1.429(4) . ?
C5' C6' 1.401(5) . ?
C5' H5' 0.95 . ?
C5 O1 1.435(3) . ?
C5 C6 1.528(4) . ?
C5 C10 1.556(3) . ?
C5 H5 1 . ?
C6 C7 1.521(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6' C7' 1.387(5) . ?
C6' H6' 0.95 . ?
C7' C8' 1.380(5) . ?
C7' H7' 0.95 . ?
C7 C8 1.532(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C14 1.516(4) . ?
C8 C9 1.548(3) . ?
C8 H8 1 . ?
C8' C9' 1.392(5) . ?
C8' H8' 0.95 . ?
C9 C11 1.534(3) . ?
C9 C10 1.560(4) . ?
C9 H9 1 . ?
C10 C19 1.535(4) . ?
C11 C12 1.534(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.536(3) . ?
C13 C14 1.540(3) . ?
C13 C17 1.547(4) . ?
C14 C15 1.537(3) . ?
C14 H14 1 . ?
C15 C16 1.546(4) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 O3 1.440(3) . ?
C16 C17 1.553(3) . ?
C16 H16 1 . ?
C17 C20 1.537(4) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.532(4) . ?
C20 C22 1.533(4) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O3 1.417(3) . ?
C22 O4 1.429(3) . ?
C22 C23 1.509(4) . ?
C23 C24 1.523(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.522(4) . ?
C25 C27 1.529(4) . ?
C25 H25 1 . ?
C26 O4 1.430(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?

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
O2 C1' C9' 104.5(3) . . ?
O2 C1' H1'A 110.8 . . ?
C9' C1' H1'A 110.8 . . ?
O2 C1' H1'B 110.8 . . ?
C9' C1' H1'B 110.8 . . ?
H1'A C1' H1'B 108.9 . . ?
C2 C1 C10 116.9(2) . . ?
C2 C1 H1A 108.1 . . ?
C10 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C10 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 114.6(3) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 114.4(2) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5' C4' C9' 121.0(3) . . ?
C5' C4' C4 130.4(3) . . ?
C9' C4' C4 108.4(3) . . ?
O1 C4 O2 111.1(2) . . ?
O1 C4 C4' 103.5(2) . . ?
O2 C4 C4' 103.5(2) . . ?
O1 C4 C3 113.6(2) . . ?
O2 C4 C3 107.0(2) . . ?
C4' C4 C3 117.7(3) . . ?
C4' C5' C6' 117.9(3) . . ?
C4' C5' H5' 121 . . ?
C6' C5' H5' 121 . . ?
O1 C5 C6 105.2(2) . . ?
O1 C5 C10 110.5(2) . . ?
C6 C5 C10 113.7(2) . . ?
O1 C5 H5 109.1 . . ?
C6 C5 H5 109.1 . . ?
C10 C5 H5 109.1 . . ?
C7 C6 C5 112.5(2) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7' C6' C5' 120.8(3) . . ?
C7' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
C8' C7' C6' 121.1(3) . . ?
C8' C7' H7' 119.4 . . ?
C6' C7' H7' 119.4 . . ?
C6 C7 C8 110.4(2) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C14 C8 C7 112.4(2) . . ?
C14 C8 C9 110.0(2) . . ?
C7 C8 C9 109.6(2) . . ?
C14 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C7' C8' C9' 118.1(3) . . ?
C7' C8' H8' 121 . . ?
C9' C8' H8' 121 . . ?
C4' C9' C8' 121.1(3) . . ?
C4' C9' C1' 108.7(3) . . ?
C8' C9' C1' 130.2(3) . . ?
C11 C9 C8 112.1(2) . . ?
C11 C9 C10 112.6(2) . . ?
C8 C9 C10 113.1(2) . . ?
C11 C9 H9 106.1 . . ?
C8 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
C19 C10 C1 108.5(2) . . ?
C19 C10 C5 110.5(2) . . ?
C1 C10 C5 108.8(2) . . ?
C19 C10 C9 111.5(2) . . ?
C1 C10 C9 109.0(2) . . ?
C5 C10 C9 108.4(2) . . ?
C9 C11 C12 114.6(2) . . ?
C9 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C9 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 110.7(2) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C18 110.2(2) . . ?
C12 C13 C14 108.2(2) . . ?
C18 C13 C14 111.1(2) . . ?
C12 C13 C17 115.1(2) . . ?
C18 C13 C17 111.3(2) . . ?
C14 C13 C17 100.6(2) . . ?
C8 C14 C15 119.3(2) . . ?
C8 C14 C13 114.2(2) . . ?
C15 C14 C13 103.6(2) . . ?
C8 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C14 C15 C16 102.2(2) . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O3 C16 C15 111.9(2) . . ?
O3 C16 C17 104.8(2) . . ?
C15 C16 C17 107.6(2) . . ?
O3 C16 H16 110.8 . . ?
C15 C16 H16 110.8 . . ?
C17 C16 H16 110.8 . . ?
C20 C17 C13 120.5(2) . . ?
C20 C17 C16 103.7(2) . . ?
C13 C17 C16 104.0(2) . . ?
C20 C17 H17 109.3 . . ?
C13 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 115.3(2) . . ?
C21 C20 C17 114.9(2) . . ?
C22 C20 C17 104.1(2) . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C17 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 110.1(2) . . ?
O3 C22 C23 108.7(2) . . ?
O4 C22 C23 110.9(2) . . ?
O3 C22 C20 105.0(2) . . ?
O4 C22 C20 106.8(2) . . ?
C23 C22 C20 115.1(2) . . ?
C22 C23 C24 112.0(2) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.8(2) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 108.9(2) . . ?
C24 C25 C27 111.5(3) . . ?
C26 C25 C27 110.2(3) . . ?
C24 C25 H25 108.7 . . ?
C26 C25 H25 108.7 . . ?
C27 C25 H25 108.7 . . ?
O4 C26 C25 112.1(2) . . ?
O4 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O4 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 O1 C5 119.0(2) . . ?
C4 O2 C1' 109.9(2) . . ?
C22 O3 C16 105.87(19) . . ?
C22 O4 C26 113.0(2) . . ?

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
C10 C1 C2 C3 -71.7(3) . . . . ?
C1 C2 C3 C4 82.4(3) . . . . ?
C5' C4' C4 O1 76.2(4) . . . . ?
C9' C4' C4 O1 -100.1(3) . . . . ?
C5' C4' C4 O2 -167.8(3) . . . . ?
C9' C4' C4 O2 15.9(3) . . . . ?
C5' C4' C4 C3 -50.1(4) . . . . ?
C9' C4' C4 C3 133.7(3) . . . . ?
C2 C3 C4 O1 -34.2(4) . . . . ?
C2 C3 C4 O2 -157.2(2) . . . . ?
C2 C3 C4 C4' 86.9(3) . . . . ?
C9' C4' C5' C6' -0.1(4) . . . . ?
C4 C4' C5' C6' -176.0(3) . . . . ?
O1 C5 C6 C7 -174.8(2) . . . . ?
C10 C5 C6 C7 -53.9(3) . . . . ?
C4' C5' C6' C7' 0.3(5) . . . . ?
C5' C6' C7' C8' 0.3(5) . . . . ?
C5 C6 C7 C8 56.5(3) . . . . ?
C6 C7 C8 C14 179.3(2) . . . . ?
C6 C7 C8 C9 -58.0(3) . . . . ?
C6' C7' C8' C9' -1.0(5) . . . . ?
C5' C4' C9' C8' -0.6(4) . . . . ?
C4 C4' C9' C8' 176.1(3) . . . . ?
C5' C4' C9' C1' 179.6(3) . . . . ?
C4 C4' C9' C1' -3.7(3) . . . . ?
C7' C8' C9' C4' 1.2(4) . . . . ?
C7' C8' C9' C1' -179.1(3) . . . . ?
O2 C1' C9' C4' -9.9(3) . . . . ?
O2 C1' C9' C8' 170.3(3) . . . . ?
C14 C8 C9 C11 -48.8(3) . . . . ?
C7 C8 C9 C11 -172.9(2) . . . . ?
C14 C8 C9 C10 -177.4(2) . . . . ?
C7 C8 C9 C10 58.5(3) . . . . ?
C2 C1 C10 C19 -66.1(3) . . . . ?
C2 C1 C10 C5 54.2(3) . . . . ?
C2 C1 C10 C9 172.3(2) . . . . ?
O1 C5 C10 C19 46.1(3) . . . . ?
C6 C5 C10 C19 -71.8(3) . . . . ?
O1 C5 C10 C1 -72.9(3) . . . . ?
C6 C5 C10 C1 169.1(2) . . . . ?
O1 C5 C10 C9 168.7(2) . . . . ?
C6 C5 C10 C9 50.7(3) . . . . ?
C11 C9 C10 C19 -60.0(3) . . . . ?
C8 C9 C10 C19 68.3(3) . . . . ?
C11 C9 C10 C1 59.8(3) . . . . ?
C8 C9 C10 C1 -171.9(2) . . . . ?
C11 C9 C10 C5 178.1(2) . . . . ?
C8 C9 C10 C5 -53.6(3) . . . . ?
C8 C9 C11 C12 49.3(3) . . . . ?
C10 C9 C11 C12 178.2(2) . . . . ?
C9 C11 C12 C13 -53.5(3) . . . . ?
C11 C12 C13 C18 -65.5(3) . . . . ?
C11 C12 C13 C14 56.1(3) . . . . ?
C11 C12 C13 C17 167.6(2) . . . . ?
C7 C8 C14 C15 -58.1(3) . . . . ?
C9 C8 C14 C15 179.5(2) . . . . ?
C7 C8 C14 C13 178.7(2) . . . . ?
C9 C8 C14 C13 56.2(3) . . . . ?
C12 C13 C14 C8 -60.1(3) . . . . ?
C18 C13 C14 C8 60.9(3) . . . . ?
C17 C13 C14 C8 178.8(2) . . . . ?
C12 C13 C14 C15 168.5(2) . . . . ?
C18 C13 C14 C15 -70.5(3) . . . . ?
C17 C13 C14 C15 47.4(2) . . . . ?
C8 C14 C15 C16 -167.4(2) . . . . ?
C13 C14 C15 C16 -39.1(3) . . . . ?
C14 C15 C16 O3 130.4(2) . . . . ?
C14 C15 C16 C17 15.8(3) . . . . ?
C12 C13 C17 C20 92.2(3) . . . . ?
C18 C13 C17 C20 -34.0(3) . . . . ?
C14 C13 C17 C20 -151.7(2) . . . . ?
C12 C13 C17 C16 -152.3(2) . . . . ?
C18 C13 C17 C16 81.4(2) . . . . ?
C14 C13 C17 C16 -36.3(2) . . . . ?
O3 C16 C17 C20 20.5(3) . . . . ?
C15 C16 C17 C20 139.8(2) . . . . ?
O3 C16 C17 C13 -106.3(2) . . . . ?
C15 C16 C17 C13 13.0(3) . . . . ?
C13 C17 C20 C21 -114.0(3) . . . . ?
C16 C17 C20 C21 130.4(2) . . . . ?
C13 C17 C20 C22 119.0(2) . . . . ?
C16 C17 C20 C22 3.3(3) . . . . ?
C21 C20 C22 O3 -153.4(2) . . . . ?
C17 C20 C22 O3 -26.6(3) . . . . ?
C21 C20 C22 O4 -36.4(3) . . . . ?
C17 C20 C22 O4 90.4(2) . . . . ?
C21 C20 C22 C23 87.1(3) . . . . ?
C17 C20 C22 C23 -146.1(2) . . . . ?
O3 C22 C23 C24 68.0(3) . . . . ?
O4 C22 C23 C24 -53.3(3) . . . . ?
C20 C22 C23 C24 -174.6(2) . . . . ?
C22 C23 C24 C25 52.0(3) . . . . ?
C23 C24 C25 C26 -52.2(3) . . . . ?
C23 C24 C25 C27 -174.0(3) . . . . ?
C24 C25 C26 O4 56.4(3) . . . . ?
C27 C25 C26 O4 179.0(3) . . . . ?
O2 C4 O1 C5 72.7(3) . . . . ?
C4' C4 O1 C5 -176.8(2) . . . . ?
C3 C4 O1 C5 -48.1(3) . . . . ?
C6 C5 O1 C4 -137.3(2) . . . . ?
C10 C5 O1 C4 99.7(3) . . . . ?
O1 C4 O2 C1' 87.9(3) . . . . ?
C4' C4 O2 C1' -22.6(3) . . . . ?
C3 C4 O2 C1' -147.6(3) . . . . ?
C9' C1' O2 C4 20.7(3) . . . . ?
O4 C22 O3 C16 -73.4(2) . . . . ?
C23 C22 O3 C16 164.9(2) . . . . ?
C20 C22 O3 C16 41.2(3) . . . . ?
C15 C16 O3 C22 -155.1(2) . . . . ?
C17 C16 O3 C22 -38.8(3) . . . . ?
O3 C22 O4 C26 -63.0(3) . . . . ?
C23 C22 O4 C26 57.4(3) . . . . ?
C20 C22 O4 C26 -176.6(2) . . . . ?
C25 C26 O4 C22 -60.1(3) . . . . ?


# END of CIF
####################################################################### 
# 
# 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_6-mcmt105b4
_database_code_depnum_ccdc_archive 'CCDC 1953057'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-21T10:12:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H48 O4'
_chemical_formula_weight         520.72
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.7423(15)
_cell_length_b                   7.1223(5)
_cell_length_c                   19.5816(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.416(7)
_cell_angle_gamma                90
_cell_volume                     2972.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2126
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      71.37

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             1136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 13 0.0323
3 0 -13 0.0323
0 5 0 0.1988
0 -5 0 0.1988
-14 0 0 0.1419
14 0 0 0.1419


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.962
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.966

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0700643
_diffrn_orient_matrix_ub_12      -0.0044224
_diffrn_orient_matrix_ub_13      -0.0040011
_diffrn_orient_matrix_ub_21      -0.0177031
_diffrn_orient_matrix_ub_22      0.0146536
_diffrn_orient_matrix_ub_23      -0.0800129
_diffrn_orient_matrix_ub_31      0.0025871
_diffrn_orient_matrix_ub_32      0.2156837
_diffrn_orient_matrix_ub_33      0.0051904
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_number            9202
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.149
_diffrn_reflns_theta_max         73.558
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.807
_reflns_Friedel_fraction_full    0.635
_reflns_Friedel_fraction_max     0.6
_reflns_Friedel_coverage         0.516
_reflns_number_total             4812
_reflns_number_gt                3738
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.3287P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4812
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.138
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(3)
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C -0.2794(2) -0.7413(8) -0.2995(2) 0.0627(13) Uani 1 1 d . . . . .
H1A H -0.274722 -0.859891 -0.322324 0.075 Uiso 1 1 calc R U . . .
H1B H -0.242527 -0.66581 -0.301055 0.075 Uiso 1 1 calc R U . . .
C2 C -0.2829(2) -0.7783(8) -0.2238(2) 0.0675(13) Uani 1 1 d . . . . .
H2A H -0.311509 -0.882025 -0.222142 0.081 Uiso 1 1 calc R U . . .
H2B H -0.241755 -0.816758 -0.198804 0.081 Uiso 1 1 calc R U . . .
C3 C -0.3045(2) -0.6111(7) -0.1863(2) 0.0558(11) Uani 1 1 d . . . . .
C5 C -0.34290(18) -0.4610(6) -0.2963(2) 0.0473(9) Uani 1 1 d . . . . .
H5 H -0.302674 -0.39469 -0.28975 0.057 Uiso 1 1 calc R U . . .
C6 C -0.3939(2) -0.3268(6) -0.3294(2) 0.0523(10) Uani 1 1 d . . . . .
H6A H -0.392969 -0.215636 -0.300543 0.063 Uiso 1 1 calc R U . . .
H6B H -0.434628 -0.386091 -0.332992 0.063 Uiso 1 1 calc R U . . .
C7 C -0.3841(2) -0.2713(7) -0.4019(2) 0.0532(10) Uani 1 1 d . . . . .
H7A H -0.418117 -0.190127 -0.423825 0.064 Uiso 1 1 calc R U . . .
H7B H -0.345196 -0.201419 -0.397494 0.064 Uiso 1 1 calc R U . . .
C8 C -0.38152(18) -0.4434(6) -0.4477(2) 0.0456(9) Uani 1 1 d . . . . .
H8 H -0.421879 -0.508641 -0.453042 0.055 Uiso 1 1 calc R U . . .
C9 C -0.32971(18) -0.5809(7) -0.4134(2) 0.0492(10) Uani 1 1 d . . . . .
H9 H -0.29027 -0.510344 -0.40689 0.059 Uiso 1 1 calc R U . . .
C10 C -0.33798(19) -0.6392(7) -0.3395(2) 0.0495(10) Uani 1 1 d . . . . .
C11 C -0.3217(2) -0.7473(8) -0.4599(2) 0.0630(12) Uani 1 1 d . . . . .
H11A H -0.357246 -0.831117 -0.462108 0.076 Uiso 1 1 calc R U . . .
H11B H -0.284249 -0.81592 -0.438708 0.076 Uiso 1 1 calc R U . . .
C12 C -0.3165(2) -0.6913(8) -0.5352(2) 0.0611(12) Uani 1 1 d . . . . .
H12A H -0.277168 -0.626179 -0.534203 0.073 Uiso 1 1 calc R U . . .
H12B H -0.316663 -0.803601 -0.563263 0.073 Uiso 1 1 calc R U . . .
C13 C -0.37071(18) -0.5651(6) -0.5681(2) 0.0464(9) Uani 1 1 d . . . . .
C14 C -0.3711(2) -0.3936(6) -0.5200(2) 0.0486(9) Uani 1 1 d . . . . .
H14 H -0.328916 -0.339085 -0.513328 0.058 Uiso 1 1 calc R U . . .
C15 C -0.4148(2) -0.2541(7) -0.5650(2) 0.0572(11) Uani 1 1 d . . . . .
H15A H -0.458482 -0.287905 -0.568076 0.069 Uiso 1 1 calc R U . . .
H15B H -0.408074 -0.127295 -0.547048 0.069 Uiso 1 1 calc R U . . .
C16 C -0.3955(2) -0.2733(7) -0.6355(2) 0.0542(10) Uani 1 1 d . . . . .
H16 H -0.366473 -0.172524 -0.641742 0.065 Uiso 1 1 calc R U . . .
C17 C -0.36319(19) -0.4697(7) -0.6371(2) 0.0513(10) Uani 1 1 d . . . . .
H17 H -0.318396 -0.450092 -0.636044 0.062 Uiso 1 1 calc R U . . .
C18 C -0.4331(2) -0.6738(7) -0.5783(2) 0.0548(11) Uani 1 1 d . . . . .
H18A H -0.441706 -0.707507 -0.533638 0.082 Uiso 1 1 calc R U . . .
H18B H -0.43003 -0.785468 -0.604854 0.082 Uiso 1 1 calc R U . . .
H18C H -0.466391 -0.596182 -0.602687 0.082 Uiso 1 1 calc R U . . .
C19 C -0.3958(2) -0.7636(7) -0.3426(2) 0.0573(10) Uani 1 1 d . . . . .
H19A H -0.429755 -0.715509 -0.37715 0.086 Uiso 1 1 calc R U . . .
H19B H -0.40773 -0.763889 -0.297979 0.086 Uiso 1 1 calc R U . . .
H19C H -0.38621 -0.889346 -0.354719 0.086 Uiso 1 1 calc R U . . .
C20 C -0.3938(2) -0.5494(7) -0.7090(2) 0.0566(11) Uani 1 1 d . . . . .
H20 H -0.424342 -0.644749 -0.701658 0.068 Uiso 1 1 calc R U . . .
C21 C -0.3481(2) -0.6421(8) -0.7484(3) 0.0690(13) Uani 1 1 d . . . . .
H21A H -0.315134 -0.555403 -0.752217 0.103 Uiso 1 1 calc R U . . .
H21B H -0.369909 -0.677303 -0.79408 0.103 Uiso 1 1 calc R U . . .
H21C H -0.33041 -0.751887 -0.72355 0.103 Uiso 1 1 calc R U . . .
C22 C -0.4304(2) -0.3828(7) -0.7458(2) 0.0540(11) Uani 1 1 d . . . . .
C23 C -0.4897(2) -0.4302(8) -0.7992(2) 0.0661(13) Uani 1 1 d . . . . .
H23A H -0.479153 -0.513731 -0.834276 0.079 Uiso 1 1 calc R U . . .
H23B H -0.519283 -0.494676 -0.776213 0.079 Uiso 1 1 calc R U . . .
C24 C -0.5201(2) -0.2525(10) -0.8342(3) 0.0765(16) Uani 1 1 d . . . . .
H24A H -0.555449 -0.286161 -0.870699 0.092 Uiso 1 1 calc R U . . .
H24B H -0.535693 -0.176287 -0.800216 0.092 Uiso 1 1 calc R U . . .
C25 C -0.4729(3) -0.1406(9) -0.8651(3) 0.0746(15) Uani 1 1 d . . . . .
H25 H -0.46099 -0.214682 -0.902627 0.089 Uiso 1 1 calc R U . . .
C26 C -0.4147(2) -0.1071(8) -0.8095(3) 0.0654(13) Uani 1 1 d . . . . .
H26A H -0.383638 -0.04209 -0.83003 0.078 Uiso 1 1 calc R U . . .
H26B H -0.425436 -0.026988 -0.773531 0.078 Uiso 1 1 calc R U . . .
C27 C -0.5006(4) 0.0468(11) -0.8958(4) 0.113(3) Uani 1 1 d . . . . .
H27A H -0.513822 0.119408 -0.859924 0.169 Uiso 1 1 calc R U . . .
H27B H -0.536055 0.02285 -0.932563 0.169 Uiso 1 1 calc R U . . .
H27C H -0.469379 0.115164 -0.913932 0.169 Uiso 1 1 calc R U . . .
C4' C -0.3280(2) -0.6725(8) -0.1219(2) 0.0642(12) Uani 1 1 d . . . . .
H4'A H -0.369396 -0.727439 -0.136226 0.077 Uiso 1 1 calc R U . . .
H4'B H -0.300341 -0.769135 -0.098231 0.077 Uiso 1 1 calc R U . . .
C9' C -0.3317(2) -0.5168(8) -0.0720(2) 0.0600(12) Uani 1 1 d . . . . .
C8' C -0.3624(3) -0.5432(10) -0.0169(3) 0.0779(16) Uani 1 1 d . . . . .
H8' H -0.38207 -0.657229 -0.012452 0.093 Uiso 1 1 calc R U . . .
C7' C -0.3641(3) -0.4030(12) 0.0316(3) 0.100(2) Uani 1 1 d . . . . .
H7' H -0.384426 -0.422669 0.068559 0.12 Uiso 1 1 calc R U . . .
C6' C -0.3350(3) -0.2317(12) 0.0243(3) 0.098(2) Uani 1 1 d . . . . .
H6' H -0.336612 -0.135228 0.055936 0.118 Uiso 1 1 calc R U . . .
C5' C -0.3038(3) -0.2058(10) -0.0297(3) 0.0874(19) Uani 1 1 d . . . . .
H5' H -0.284083 -0.091918 -0.034217 0.105 Uiso 1 1 calc R U . . .
C10' C -0.3016(2) -0.3492(8) -0.0779(2) 0.0624(12) Uani 1 1 d . . . . .
C1' C -0.2668(3) -0.3201(8) -0.1363(3) 0.0715(14) Uani 1 1 d . . . . .
H1'A H -0.292313 -0.243259 -0.171956 0.086 Uiso 1 1 calc R U . . .
H1'B H -0.228402 -0.251802 -0.118509 0.086 Uiso 1 1 calc R U . . .
O1 O -0.35432(12) -0.5115(4) -0.22882(14) 0.0502(7) Uani 1 1 d . . . . .
O2 O -0.25160(14) -0.4903(5) -0.16709(16) 0.0658(9) Uani 1 1 d . . . . .
O3 O -0.44844(13) -0.2746(5) -0.69204(14) 0.0583(8) Uani 1 1 d . . . . .
O4 O -0.38825(13) -0.2787(5) -0.77850(15) 0.0590(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.523(6) . ?
C1 C10 1.540(6) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.521(7) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 O1 1.419(5) . ?
C3 O2 1.425(6) . ?
C3 C4' 1.517(6) . ?
C5 O1 1.438(5) . ?
C5 C6 1.510(6) . ?
C5 C10 1.541(6) . ?
C5 H5 0.98 . ?
C6 C7 1.529(5) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C8 1.527(6) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C14 1.519(5) . ?
C8 C9 1.542(6) . ?
C8 H8 0.98 . ?
C9 C11 1.525(6) . ?
C9 C10 1.550(5) . ?
C9 H9 0.98 . ?
C10 C19 1.529(6) . ?
C11 C12 1.554(6) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.520(6) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C18 1.540(5) . ?
C13 C14 1.543(6) . ?
C13 C17 1.550(6) . ?
C14 C15 1.529(6) . ?
C14 H14 0.98 . ?
C15 C16 1.524(6) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 O3 1.430(5) . ?
C16 C17 1.569(7) . ?
C16 H16 0.98 . ?
C17 C20 1.542(6) . ?
C17 H17 0.98 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 C21 1.523(6) . ?
C20 C22 1.527(7) . ?
C20 H20 0.98 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 O3 1.421(5) . ?
C22 O4 1.426(5) . ?
C22 C23 1.529(6) . ?
C23 C24 1.526(8) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.517(8) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.516(7) . ?
C25 C27 1.537(9) . ?
C25 H25 0.98 . ?
C26 O4 1.433(6) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C4' C9' 1.490(7) . ?
C4' H4'A 0.97 . ?
C4' H4'B 0.97 . ?
C9' C10' 1.376(7) . ?
C9' C8' 1.391(7) . ?
C8' C7' 1.384(9) . ?
C8' H8' 0.93 . ?
C7' C6' 1.394(11) . ?
C7' H7' 0.93 . ?
C6' C5' 1.378(9) . ?
C6' H6' 0.93 . ?
C5' C10' 1.397(8) . ?
C5' H5' 0.93 . ?
C10' C1' 1.506(7) . ?
C1' O2 1.422(6) . ?
C1' H1'A 0.97 . ?
C1' H1'B 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 112.4(4) . . ?
C2 C1 H1A 109.1 . . ?
C10 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C10 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 114.4(4) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O1 C3 O2 109.6(4) . . ?
O1 C3 C4' 106.7(4) . . ?
O2 C3 C4' 110.0(4) . . ?
O1 C3 C2 112.4(4) . . ?
O2 C3 C2 106.9(4) . . ?
C4' C3 C2 111.2(4) . . ?
O1 C5 C6 107.8(3) . . ?
O1 C5 C10 110.0(4) . . ?
C6 C5 C10 114.3(3) . . ?
O1 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C10 C5 H5 108.2 . . ?
C5 C6 C7 109.6(3) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 111.5(4) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108 . . ?
C14 C8 C7 112.9(4) . . ?
C14 C8 C9 108.8(3) . . ?
C7 C8 C9 111.2(3) . . ?
C14 C8 H8 107.9 . . ?
C7 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C11 C9 C8 113.1(3) . . ?
C11 C9 C10 113.3(4) . . ?
C8 C9 C10 111.5(3) . . ?
C11 C9 H9 106 . . ?
C8 C9 H9 106 . . ?
C10 C9 H9 106 . . ?
C19 C10 C1 109.8(4) . . ?
C19 C10 C5 110.7(3) . . ?
C1 C10 C5 104.5(3) . . ?
C19 C10 C9 111.4(3) . . ?
C1 C10 C9 111.4(3) . . ?
C5 C10 C9 109.0(4) . . ?
C9 C11 C12 113.9(4) . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.0(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
C12 C13 C18 110.3(4) . . ?
C12 C13 C14 107.9(3) . . ?
C18 C13 C14 111.5(3) . . ?
C12 C13 C17 114.9(3) . . ?
C18 C13 C17 110.4(3) . . ?
C14 C13 C17 101.5(3) . . ?
C8 C14 C15 119.9(4) . . ?
C8 C14 C13 113.8(4) . . ?
C15 C14 C13 103.9(3) . . ?
C8 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C16 C15 C14 102.3(4) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O3 C16 C15 112.2(4) . . ?
O3 C16 C17 105.8(4) . . ?
C15 C16 C17 107.6(4) . . ?
O3 C16 H16 110.3 . . ?
C15 C16 H16 110.3 . . ?
C17 C16 H16 110.3 . . ?
C20 C17 C13 122.3(4) . . ?
C20 C17 C16 103.5(4) . . ?
C13 C17 C16 104.3(3) . . ?
C20 C17 H17 108.7 . . ?
C13 C17 H17 108.7 . . ?
C16 C17 H17 108.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 115.4(4) . . ?
C21 C20 C17 114.5(4) . . ?
C22 C20 C17 103.6(4) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C17 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 110.3(4) . . ?
O3 C22 C20 105.5(3) . . ?
O4 C22 C20 107.1(4) . . ?
O3 C22 C23 107.9(4) . . ?
O4 C22 C23 109.7(3) . . ?
C20 C22 C23 116.2(4) . . ?
C24 C23 C22 110.8(4) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 110.3(4) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 109.3(4) . . ?
C26 C25 C27 110.6(5) . . ?
C24 C25 C27 111.6(5) . . ?
C26 C25 H25 108.4 . . ?
C24 C25 H25 108.4 . . ?
C27 C25 H25 108.4 . . ?
O4 C26 C25 112.2(4) . . ?
O4 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O4 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9' C4' C3 113.6(5) . . ?
C9' C4' H4'A 108.8 . . ?
C3 C4' H4'A 108.8 . . ?
C9' C4' H4'B 108.8 . . ?
C3 C4' H4'B 108.8 . . ?
H4'A C4' H4'B 107.7 . . ?
C10' C9' C8' 119.4(5) . . ?
C10' C9' C4' 120.2(4) . . ?
C8' C9' C4' 120.3(5) . . ?
C7' C8' C9' 121.2(6) . . ?
C7' C8' H8' 119.4 . . ?
C9' C8' H8' 119.4 . . ?
C8' C7' C6' 119.1(6) . . ?
C8' C7' H7' 120.4 . . ?
C6' C7' H7' 120.4 . . ?
C5' C6' C7' 119.9(6) . . ?
C5' C6' H6' 120.1 . . ?
C7' C6' H6' 120.1 . . ?
C6' C5' C10' 120.5(7) . . ?
C6' C5' H5' 119.7 . . ?
C10' C5' H5' 119.7 . . ?
C9' C10' C5' 119.9(5) . . ?
C9' C10' C1' 120.1(5) . . ?
C5' C10' C1' 120.1(5) . . ?
O2 C1' C10' 113.5(4) . . ?
O2 C1' H1'A 108.9 . . ?
C10' C1' H1'A 108.9 . . ?
O2 C1' H1'B 108.9 . . ?
C10' C1' H1'B 108.9 . . ?
H1'A C1' H1'B 107.7 . . ?
C3 O1 C5 114.4(3) . . ?
C1' O2 C3 112.5(4) . . ?
C22 O3 C16 106.2(3) . . ?
C22 O4 C26 113.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -46.0(6) . . . . ?
C1 C2 C3 O1 41.0(6) . . . . ?
C1 C2 C3 O2 -79.4(5) . . . . ?
C1 C2 C3 C4' 160.6(4) . . . . ?
O1 C5 C6 C7 -179.3(4) . . . . ?
C10 C5 C6 C7 -56.6(5) . . . . ?
C5 C6 C7 C8 56.1(5) . . . . ?
C6 C7 C8 C14 -179.4(3) . . . . ?
C6 C7 C8 C9 -56.7(5) . . . . ?
C14 C8 C9 C11 -50.2(5) . . . . ?
C7 C8 C9 C11 -175.3(4) . . . . ?
C14 C8 C9 C10 -179.4(3) . . . . ?
C7 C8 C9 C10 55.5(5) . . . . ?
C2 C1 C10 C19 -63.4(6) . . . . ?
C2 C1 C10 C5 55.3(5) . . . . ?
C2 C1 C10 C9 172.8(4) . . . . ?
O1 C5 C10 C19 53.8(4) . . . . ?
C6 C5 C10 C19 -67.6(5) . . . . ?
O1 C5 C10 C1 -64.3(4) . . . . ?
C6 C5 C10 C1 174.3(4) . . . . ?
O1 C5 C10 C9 176.6(3) . . . . ?
C6 C5 C10 C9 55.2(4) . . . . ?
C11 C9 C10 C19 -59.9(5) . . . . ?
C8 C9 C10 C19 69.2(5) . . . . ?
C11 C9 C10 C1 63.0(5) . . . . ?
C8 C9 C10 C1 -167.9(4) . . . . ?
C11 C9 C10 C5 177.7(3) . . . . ?
C8 C9 C10 C5 -53.2(4) . . . . ?
C8 C9 C11 C12 49.0(5) . . . . ?
C10 C9 C11 C12 177.3(4) . . . . ?
C9 C11 C12 C13 -52.3(5) . . . . ?
C11 C12 C13 C18 -65.9(5) . . . . ?
C11 C12 C13 C14 56.1(5) . . . . ?
C11 C12 C13 C17 168.5(4) . . . . ?
C7 C8 C14 C15 -54.1(5) . . . . ?
C9 C8 C14 C15 -178.2(4) . . . . ?
C7 C8 C14 C13 -177.9(3) . . . . ?
C9 C8 C14 C13 58.1(4) . . . . ?
C12 C13 C14 C8 -61.9(4) . . . . ?
C18 C13 C14 C8 59.3(5) . . . . ?
C17 C13 C14 C8 176.9(3) . . . . ?
C12 C13 C14 C15 166.0(4) . . . . ?
C18 C13 C14 C15 -72.8(4) . . . . ?
C17 C13 C14 C15 44.8(4) . . . . ?
C8 C14 C15 C16 -170.0(4) . . . . ?
C13 C14 C15 C16 -41.6(4) . . . . ?
C14 C15 C16 O3 138.3(4) . . . . ?
C14 C15 C16 C17 22.2(5) . . . . ?
C12 C13 C17 C20 97.7(5) . . . . ?
C18 C13 C17 C20 -27.9(6) . . . . ?
C14 C13 C17 C20 -146.2(4) . . . . ?
C12 C13 C17 C16 -145.9(4) . . . . ?
C18 C13 C17 C16 88.6(4) . . . . ?
C14 C13 C17 C16 -29.8(4) . . . . ?
O3 C16 C17 C20 13.7(4) . . . . ?
C15 C16 C17 C20 133.9(4) . . . . ?
O3 C16 C17 C13 -115.2(3) . . . . ?
C15 C16 C17 C13 5.0(4) . . . . ?
C13 C17 C20 C21 -106.8(5) . . . . ?
C16 C17 C20 C21 136.3(4) . . . . ?
C13 C17 C20 C22 126.7(4) . . . . ?
C16 C17 C20 C22 9.8(4) . . . . ?
C21 C20 C22 O3 -156.6(4) . . . . ?
C17 C20 C22 O3 -30.6(4) . . . . ?
C21 C20 C22 O4 -39.0(5) . . . . ?
C17 C20 C22 O4 86.9(4) . . . . ?
C21 C20 C22 C23 84.0(5) . . . . ?
C17 C20 C22 C23 -150.0(4) . . . . ?
O3 C22 C23 C24 64.3(5) . . . . ?
O4 C22 C23 C24 -55.9(5) . . . . ?
C20 C22 C23 C24 -177.6(4) . . . . ?
C22 C23 C24 C25 54.2(5) . . . . ?
C23 C24 C25 C26 -53.0(6) . . . . ?
C23 C24 C25 C27 -175.6(5) . . . . ?
C24 C25 C26 O4 55.5(6) . . . . ?
C27 C25 C26 O4 178.7(4) . . . . ?
O1 C3 C4' C9' -74.4(5) . . . . ?
O2 C3 C4' C9' 44.4(5) . . . . ?
C2 C3 C4' C9' 162.7(4) . . . . ?
C3 C4' C9' C10' -14.9(6) . . . . ?
C3 C4' C9' C8' 168.8(4) . . . . ?
C10' C9' C8' C7' 1.1(8) . . . . ?
C4' C9' C8' C7' 177.4(5) . . . . ?
C9' C8' C7' C6' 0.6(10) . . . . ?
C8' C7' C6' C5' -1.5(11) . . . . ?
C7' C6' C5' C10' 0.6(10) . . . . ?
C8' C9' C10' C5' -1.9(7) . . . . ?
C4' C9' C10' C5' -178.2(5) . . . . ?
C8' C9' C10' C1' 178.5(5) . . . . ?
C4' C9' C10' C1' 2.1(7) . . . . ?
C6' C5' C10' C9' 1.0(8) . . . . ?
C6' C5' C10' C1' -179.3(5) . . . . ?
C9' C10' C1' O2 -19.1(6) . . . . ?
C5' C10' C1' O2 161.2(4) . . . . ?
O2 C3 O1 C5 67.8(5) . . . . ?
C4' C3 O1 C5 -173.1(4) . . . . ?
C2 C3 O1 C5 -50.9(5) . . . . ?
C6 C5 O1 C3 -169.6(4) . . . . ?
C10 C5 O1 C3 65.2(4) . . . . ?
C10' C1' O2 C3 50.8(5) . . . . ?
O1 C3 O2 C1' 53.2(5) . . . . ?
C4' C3 O2 C1' -63.8(5) . . . . ?
C2 C3 O2 C1' 175.3(4) . . . . ?
O4 C22 O3 C16 -74.4(4) . . . . ?
C20 C22 O3 C16 41.0(5) . . . . ?
C23 C22 O3 C16 165.8(4) . . . . ?
C15 C16 O3 C22 -151.1(4) . . . . ?
C17 C16 O3 C22 -34.0(4) . . . . ?
O3 C22 O4 C26 -59.9(4) . . . . ?
C20 C22 O4 C26 -174.3(4) . . . . ?
C23 C22 O4 C26 58.8(5) . . . . ?
C25 C26 O4 C22 -59.9(5) . . . . ?

####################################################################### 
# 
# 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_4-mcmt94a4
_database_code_depnum_ccdc_archive 'CCDC 1953056'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-21T10:05:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H52 O2'
_chemical_formula_weight         492.75
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4637(4)
_cell_length_b                   7.4511(3)
_cell_length_c                   47.1253(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.048(4)
_cell_angle_gamma                90
_cell_volume                     2971.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      5.199
_cell_measurement_theta_max      72.775

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -5 0.2215
0 -5 5 0.2215
5 0 -11 0.1252
-5 0 11 0.1252
2 0 28 0.0552
-2 0 -28 0.0552


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.948
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.947

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0991427
_diffrn_orient_matrix_ub_12      -0.0429505
_diffrn_orient_matrix_ub_13      -0.0266011
_diffrn_orient_matrix_ub_21      -0.1477679
_diffrn_orient_matrix_ub_22      -0.0228617
_diffrn_orient_matrix_ub_23      0.0186969
_diffrn_orient_matrix_ub_31      -0.0380409
_diffrn_orient_matrix_ub_32      0.2008982
_diffrn_orient_matrix_ub_33      -0.0035539
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_number            65679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         3.752
_diffrn_reflns_theta_max         74.025
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_coverage         0.792
_reflns_number_total             11470
_reflns_number_gt                9231
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.4527P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11470
_refine_ls_number_parameters     659
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(11)
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.04

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C 0.0390(4) -1.1036(5) -0.42922(7) 0.0397(8) Uani 1 1 d . . . . .
H1A H 0.095817 -1.104635 -0.447572 0.048 Uiso 1 1 calc R U . . .
H1B H 0.045484 -1.225971 -0.421101 0.048 Uiso 1 1 calc R U . . .
C1' C -0.0930(4) -0.6703(5) -0.48210(7) 0.0399(8) Uani 1 1 d . . . . .
H1'A H -0.071282 -0.673975 -0.502728 0.048 Uiso 1 1 calc R U . . .
H1'B H -0.005217 -0.604399 -0.472919 0.048 Uiso 1 1 calc R U . . .
C1B C -0.4880(5) -1.7938(5) -0.07887(7) 0.0481(9) Uani 1 1 d . . . . .
H1BA H -0.538864 -1.825174 -0.060621 0.058 Uiso 1 1 calc R U . . .
H1BB H -0.482862 -1.904301 -0.090499 0.058 Uiso 1 1 calc R U . . .
C1B' C -0.3860(5) -1.4033(6) -0.01548(7) 0.0487(10) Uani 1 1 d . . . . .
H1BC H -0.393599 -1.430186 0.005043 0.058 Uiso 1 1 calc R U . . .
H1BD H -0.486928 -1.347106 -0.021345 0.058 Uiso 1 1 calc R U . . .
C2 C -0.1327(4) -1.0584(5) -0.43459(7) 0.0409(8) Uani 1 1 d . . . . .
H2A H -0.174342 -1.137826 -0.449682 0.049 Uiso 1 1 calc R U . . .
H2B H -0.194259 -1.081515 -0.417107 0.049 Uiso 1 1 calc R U . . .
C2B C -0.3202(5) -1.7289(5) -0.07300(7) 0.0457(9) Uani 1 1 d . . . . .
H2BA H -0.266488 -1.816299 -0.060448 0.055 Uiso 1 1 calc R U . . .
H2BB H -0.261045 -1.724025 -0.091093 0.055 Uiso 1 1 calc R U . . .
C3 C -0.1554(4) -0.8653(5) -0.44338(6) 0.0332(7) Uani 1 1 d . . . . .
C3B C -0.3165(4) -1.5455(5) -0.05917(6) 0.0401(8) Uani 1 1 d . . . . .
C4' C -0.3255(4) -0.8063(5) -0.44292(6) 0.0379(8) Uani 1 1 d . . . . .
H4'A H -0.3607 -0.796603 -0.422951 0.046 Uiso 1 1 calc R U . . .
H4'B H -0.390914 -0.899292 -0.452254 0.046 Uiso 1 1 calc R U . . .
C4B' C -0.1543(4) -1.4608(5) -0.05950(7) 0.0431(9) Uani 1 1 d . . . . .
H4BA H -0.075998 -1.548795 -0.052385 0.052 Uiso 1 1 calc R U . . .
H4BB H -0.125689 -1.430369 -0.079285 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0928(3) -0.7842(4) -0.42130(6) 0.0299(7) Uani 1 1 d . . . . .
H5 H 0.145093 -0.775666 -0.440273 0.036 Uiso 1 1 calc R U . . .
C5' C -0.4875(4) -0.5272(6) -0.45260(7) 0.0467(9) Uani 1 1 d . . . . .
H5' H -0.562069 -0.566579 -0.438897 0.056 Uiso 1 1 calc R U . . .
C5B C -0.5793(4) -1.4812(5) -0.07675(7) 0.0353(8) Uani 1 1 d . . . . .
H5B H -0.624357 -1.503784 -0.057469 0.042 Uiso 1 1 calc R U . . .
C5B' C -0.0309(4) -1.1634(6) -0.04556(8) 0.0494(10) Uani 1 1 d . . . . .
H5B' H 0.043944 -1.177691 -0.060401 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1529(4) -0.6330(4) -0.40264(7) 0.0328(7) Uani 1 1 d . . . . .
H6A H 0.124213 -0.5163 -0.411279 0.039 Uiso 1 1 calc R U . . .
H6B H 0.269598 -0.639193 -0.401454 0.039 Uiso 1 1 calc R U . . .
C6' C -0.5147(5) -0.3702(6) -0.46719(8) 0.0523(10) Uani 1 1 d . . . . .
H6' H -0.607742 -0.302801 -0.463519 0.063 Uiso 1 1 calc R U . . .
C6B' C -0.0231(5) -1.0138(6) -0.02839(9) 0.0563(11) Uani 1 1 d . . . . .
H6B' H 0.05718 -0.926739 -0.03136 0.068 Uiso 1 1 calc R U . . .
C6B C -0.6634(4) -1.3216(5) -0.08987(7) 0.0375(8) Uani 1 1 d . . . . .
H6BA H -0.646528 -1.214182 -0.077874 0.045 Uiso 1 1 calc R U . . .
H6BB H -0.778375 -1.345742 -0.09065 0.045 Uiso 1 1 calc R U . . .
C7' C -0.4073(4) -0.3098(6) -0.48721(7) 0.0466(9) Uani 1 1 d . . . . .
H7' H -0.426009 -0.201689 -0.49734 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0834(4) -0.6443(4) -0.37291(6) 0.0302(7) Uani 1 1 d . . . . .
H7A H 0.129433 -0.548327 -0.360956 0.036 Uiso 1 1 calc R U . . .
H7B H -0.032196 -0.624635 -0.373902 0.036 Uiso 1 1 calc R U . . .
C7B C -0.6024(4) -1.2850(4) -0.11964(6) 0.0338(7) Uani 1 1 d . . . . .
H7BA H -0.490233 -1.247804 -0.118605 0.041 Uiso 1 1 calc R U . . .
H7BB H -0.663331 -1.185212 -0.12816 0.041 Uiso 1 1 calc R U . . .
C7B' C -0.1321(5) -0.9903(6) -0.00687(9) 0.0580(11) Uani 1 1 d . . . . .
H7B' H -0.127673 -0.887416 0.005009 0.07 Uiso 1 1 calc R U . . .
C8' C -0.2726(4) -0.4096(5) -0.49217(7) 0.0400(8) Uani 1 1 d . . . . .
H8' H -0.198412 -0.369781 -0.505908 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1162(3) -0.8256(4) -0.35938(6) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.233052 -0.838508 -0.356998 0.031 Uiso 1 1 calc R U . . .
C8B C -0.6168(4) -1.4516(4) -0.13854(6) 0.0298(7) Uani 1 1 d . . . . .
H8B H -0.731483 -1.480463 -0.140846 0.036 Uiso 1 1 calc R U . . .
C8B' C -0.2472(5) -1.1189(6) -0.00292(7) 0.0494(10) Uani 1 1 d . . . . .
H8B' H -0.322726 -1.103162 0.011776 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0569(4) -0.9812(4) -0.37822(6) 0.0268(6) Uani 1 1 d . . . . .
H9 H -0.060412 -0.96787 -0.379651 0.032 Uiso 1 1 calc R U . . .
C9' C -0.2442(4) -0.5680(5) -0.47728(6) 0.0330(7) Uani 1 1 d . . . . .
C9B' C -0.2553(4) -1.2706(5) -0.01994(7) 0.0401(8) Uani 1 1 d . . . . .
C9B C -0.5341(4) -1.6153(4) -0.12507(6) 0.0309(7) Uani 1 1 d . . . . .
H9B H -0.419517 -1.584024 -0.123616 0.037 Uiso 1 1 calc R U . . .
C10' C -0.3530(4) -0.6290(5) -0.45755(6) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.1223(4) -0.9721(4) -0.40903(6) 0.0313(7) Uani 1 1 d . . . . .
C10B C -0.5914(4) -1.6547(5) -0.09434(7) 0.0372(8) Uani 1 1 d . . . . .
C11 C 0.0880(4) -1.1623(4) -0.36352(6) 0.0343(8) Uani 1 1 d . . . . .
H11A H 0.038324 -1.258852 -0.374866 0.041 Uiso 1 1 calc R U . . .
H11B H 0.203343 -1.184661 -0.363259 0.041 Uiso 1 1 calc R U . . .
C11B C -0.5451(4) -1.7780(5) -0.14517(7) 0.0380(8) Uani 1 1 d . . . . .
H11C H -0.483089 -1.878255 -0.137039 0.046 Uiso 1 1 calc R U . . .
H11D H -0.656641 -1.817181 -0.146373 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0253(4) -1.1731(4) -0.33296(6) 0.0323(7) Uani 1 1 d . . . . .
H12A H -0.091653 -1.172203 -0.333388 0.039 Uiso 1 1 calc R U . . .
H12B H 0.059527 -1.287933 -0.32437 0.039 Uiso 1 1 calc R U . . .
C12B C -0.4843(4) -1.7385(4) -0.17524(6) 0.0338(7) Uani 1 1 d . . . . .
H12C H -0.369347 -1.71451 -0.174419 0.041 Uiso 1 1 calc R U . . .
H12D H -0.50086 -1.845659 -0.18731 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0835(3) -1.0173(4) -0.31440(6) 0.0254(6) Uani 1 1 d . . . . .
C13B C -0.5678(3) -1.5775(4) -0.18874(6) 0.0289(7) Uani 1 1 d . . . . .
C14 C 0.0393(3) -0.8440(4) -0.33032(6) 0.0251(6) Uani 1 1 d . . . . .
H14 H -0.077049 -0.850732 -0.333833 0.03 Uiso 1 1 calc R U . . .
C14B C -0.5468(4) -1.4204(4) -0.16771(6) 0.0274(7) Uani 1 1 d . . . . .
H14B H -0.430391 -1.406717 -0.164816 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0630(4) -0.6956(4) -0.30868(6) 0.0331(7) Uani 1 1 d . . . . .
H15A H -0.005394 -0.591271 -0.312994 0.04 Uiso 1 1 calc R U . . .
H15B H 0.174536 -0.65553 -0.308296 0.04 Uiso 1 1 calc R U . . .
C15B C -0.5997(4) -1.2558(5) -0.18445(7) 0.0370(8) Uani 1 1 d . . . . .
H15C H -0.547896 -1.145844 -0.177186 0.044 Uiso 1 1 calc R U . . .
H15D H -0.715678 -1.240381 -0.183369 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0161(4) -0.7825(4) -0.28027(6) 0.0354(7) Uani 1 1 d . . . . .
H16A H -0.083379 -0.729241 -0.273117 0.042 Uiso 1 1 calc R U . . .
H16B H 0.099905 -0.763232 -0.265925 0.042 Uiso 1 1 calc R U . . .
C16B C -0.5472(4) -1.2961(5) -0.21510(7) 0.0371(8) Uani 1 1 d . . . . .
H16C H -0.459913 -1.215119 -0.220711 0.045 Uiso 1 1 calc R U . . .
H16D H -0.636399 -1.278457 -0.228402 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0063(3) -0.9869(4) -0.28603(6) 0.0271(6) Uani 1 1 d . . . . .
H17 H -0.121124 -1.006473 -0.289997 0.033 Uiso 1 1 calc R U . . .
C17B C -0.4909(3) -1.4953(4) -0.21573(6) 0.0303(7) Uani 1 1 d . . . . .
H17B H -0.374101 -1.494484 -0.212514 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2613(4) -1.0317(5) -0.30870(7) 0.0352(7) Uani 1 1 d . . . . .
H18A H 0.283612 -1.143791 -0.298575 0.053 Uiso 1 1 calc R U . . .
H18B H 0.295545 -0.929644 -0.297099 0.053 Uiso 1 1 calc R U . . .
H18C H 0.318596 -1.030837 -0.326762 0.053 Uiso 1 1 calc R U . . .
C18B C -0.7424(4) -1.6207(5) -0.19464(7) 0.0364(8) Uani 1 1 d . . . . .
H18D H -0.749415 -1.725169 -0.207214 0.055 Uiso 1 1 calc R U . . .
H18E H -0.792879 -1.517296 -0.203752 0.055 Uiso 1 1 calc R U . . .
H18F H -0.796169 -1.647187 -0.176714 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3007(4) -1.0126(5) -0.41014(7) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.318147 -1.140916 -0.406794 0.064 Uiso 1 1 calc R U . . .
H19B H 0.355281 -0.94283 -0.395483 0.064 Uiso 1 1 calc R U . . .
H19C H 0.34213 -0.979915 -0.428851 0.064 Uiso 1 1 calc R U . . .
C19B C -0.7631(4) -1.7230(6) -0.09383(8) 0.0498(10) Uani 1 1 d . . . . .
H19D H -0.766479 -1.846897 -0.100801 0.075 Uiso 1 1 calc R U . . .
H19E H -0.828741 -1.646779 -0.106008 0.075 Uiso 1 1 calc R U . . .
H19F H -0.803367 -1.718961 -0.074346 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0355(4) -1.1002(4) -0.25972(6) 0.0286(7) Uani 1 1 d . . . . .
H20 H 0.146517 -1.070494 -0.254164 0.034 Uiso 1 1 calc R U . . .
C20B C -0.5197(4) -1.5841(4) -0.24473(6) 0.0320(7) Uani 1 1 d . . . . .
H20B H -0.635195 -1.575898 -0.249027 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0277(4) -1.3018(4) -0.26536(6) 0.0364(8) Uani 1 1 d . . . . .
H21A H -0.075095 -1.331882 -0.273693 0.055 Uiso 1 1 calc R U . . .
H21B H 0.041119 -1.367062 -0.247471 0.055 Uiso 1 1 calc R U . . .
H21C H 0.111986 -1.33578 -0.278553 0.055 Uiso 1 1 calc R U . . .
C21B C -0.4734(4) -1.7823(5) -0.24516(7) 0.0442(9) Uani 1 1 d . . . . .
H21D H -0.364723 -1.795469 -0.238272 0.066 Uiso 1 1 calc R U . . .
H21E H -0.480737 -1.82816 -0.264603 0.066 Uiso 1 1 calc R U . . .
H21F H -0.54502 -1.850307 -0.232868 0.066 Uiso 1 1 calc R U . . .
C22 C -0.0723(4) -1.0491(5) -0.23484(6) 0.0337(7) Uani 1 1 d . . . . .
H22A H -0.080214 -0.916707 -0.233906 0.04 Uiso 1 1 calc R U . . .
H22B H -0.179571 -1.096724 -0.238566 0.04 Uiso 1 1 calc R U . . .
C22B C -0.4299(4) -1.4804(5) -0.26801(7) 0.0371(8) Uani 1 1 d . . . . .
H22C H -0.444243 -1.350119 -0.26475 0.044 Uiso 1 1 calc R U . . .
H22D H -0.31568 -1.506881 -0.2662 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0160(4) -1.1190(5) -0.20609(7) 0.0443(9) Uani 1 1 d . . . . .
H23A H -0.023418 -1.251546 -0.206015 0.053 Uiso 1 1 calc R U . . .
H23B H 0.096641 -1.086598 -0.203577 0.053 Uiso 1 1 calc R U . . .
C23B C -0.4823(4) -1.5245(6) -0.29824(7) 0.0441(9) Uani 1 1 d . . . . .
H23C H -0.464686 -1.653935 -0.301805 0.053 Uiso 1 1 calc R U . . .
H23D H -0.59708 -1.501242 -0.299992 0.053 Uiso 1 1 calc R U . . .
C24 C -0.1096(4) -1.0457(6) -0.18117(7) 0.0487(10) Uani 1 1 d . . . . .
H24A H -0.219526 -1.090239 -0.182489 0.058 Uiso 1 1 calc R U . . .
H24B H -0.112947 -0.913147 -0.182578 0.058 Uiso 1 1 calc R U . . .
C24B C -0.3952(4) -1.4163(6) -0.32077(7) 0.0428(9) Uani 1 1 d . . . . .
H24C H -0.281325 -1.445809 -0.31976 0.051 Uiso 1 1 calc R U . . .
H24D H -0.406823 -1.287052 -0.316358 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0416(5) -1.0977(7) -0.15199(7) 0.0575(12) Uani 1 1 d . . . . .
H25 H 0.07398 -1.070055 -0.152136 0.069 Uiso 1 1 calc R U . . .
C25B C -0.4533(4) -1.4494(6) -0.35116(7) 0.0493(10) Uani 1 1 d . . . . .
H25B H -0.569757 -1.426619 -0.351602 0.059 Uiso 1 1 calc R U . . .
C26 C -0.1178(6) -0.9859(9) -0.12862(9) 0.0858(18) Uani 1 1 d . . . . .
H26A H -0.105634 -0.858094 -0.133024 0.129 Uiso 1 1 calc R U . . .
H26B H -0.06634 -1.012277 -0.110455 0.129 Uiso 1 1 calc R U . . .
H26C H -0.23042 -1.015389 -0.127349 0.129 Uiso 1 1 calc R U . . .
C26B C -0.4256(5) -1.6410(6) -0.36053(8) 0.0566(11) Uani 1 1 d . . . . .
H26D H -0.312495 -1.668381 -0.359452 0.085 Uiso 1 1 calc R U . . .
H26E H -0.462247 -1.656005 -0.380114 0.085 Uiso 1 1 calc R U . . .
H26F H -0.484059 -1.722719 -0.348077 0.085 Uiso 1 1 calc R U . . .
C27 C -0.0606(5) -1.2971(7) -0.14620(8) 0.0652(13) Uani 1 1 d . . . . .
H27A H -0.172826 -1.329161 -0.147119 0.098 Uiso 1 1 calc R U . . .
H27B H -0.019341 -1.325008 -0.127274 0.098 Uiso 1 1 calc R U . . .
H27C H -0.002037 -1.365726 -0.16047 0.098 Uiso 1 1 calc R U . . .
C27B C -0.3753(5) -1.3193(7) -0.37172(8) 0.0676(13) Uani 1 1 d . . . . .
H27D H -0.399407 -1.19577 -0.366026 0.101 Uiso 1 1 calc R U . . .
H27E H -0.415628 -1.340668 -0.390925 0.101 Uiso 1 1 calc R U . . .
H27F H -0.260662 -1.337566 -0.37145 0.101 Uiso 1 1 calc R U . . .
10B' C -0.1463(4) -1.2936(5) -0.04155(7) 0.0401(8) Uani 1 1 d . . . . .
O2' O -0.0950(3) -0.8489(3) -0.47153(4) 0.0366(5) Uani 1 1 d . . . . .
O2B' O -0.3676(3) -1.5689(4) -0.03063(5) 0.0455(6) Uani 1 1 d . . . . .
O4 O -0.0737(2) -0.7480(3) -0.42465(4) 0.0292(5) Uani 1 1 d . . . . .
O4B O -0.4174(3) -1.4236(3) -0.07371(4) 0.0332(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.513(5) . ?
C1 C10 1.537(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1' O2' 1.421(4) . ?
C1' C9' 1.506(4) . ?
C1' H1'A 0.99 . ?
C1' H1'B 0.99 . ?
C1B C2B 1.525(5) . ?
C1B C10B 1.540(5) . ?
C1B H1BA 0.99 . ?
C1B H1BB 0.99 . ?
C1B' O2B' 1.434(4) . ?
C1B' C9B' 1.498(5) . ?
C1B' H1BC 0.99 . ?
C1B' H1BD 0.99 . ?
C2 C3 1.510(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C2B C3B 1.514(5) . ?
C2B H2BA 0.99 . ?
C2B H2BB 0.99 . ?
C3 O4 1.422(4) . ?
C3 O2' 1.427(3) . ?
C3 C4' 1.505(4) . ?
C3B O4B 1.422(4) . ?
C3B O2B' 1.424(4) . ?
C3B C4B' 1.511(5) . ?
C4' C10' 1.508(5) . ?
C4' H4'A 0.99 . ?
C4' H4'B 0.99 . ?
C4B' 10B' 1.508(5) . ?
C4B' H4BA 0.99 . ?
C4B' H4BB 0.99 . ?
C5 O4 1.443(3) . ?
C5 C6 1.517(4) . ?
C5 C10 1.535(4) . ?
C5 H5 1 . ?
C5' C6' 1.376(6) . ?
C5' C10' 1.387(5) . ?
C5' H5' 0.95 . ?
C5B O4B 1.443(4) . ?
C5B C6B 1.518(5) . ?
C5B C10B 1.539(5) . ?
C5B H5B 1 . ?
C5B' C6B' 1.379(6) . ?
C5B' 10B' 1.390(5) . ?
C5B' H5B' 0.95 . ?
C6 C7 1.522(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6' C7' 1.385(5) . ?
C6' H6' 0.95 . ?
C6B' C7B' 1.383(6) . ?
C6B' H6B' 0.95 . ?
C6B C7B 1.520(4) . ?
C6B H6BA 0.99 . ?
C6B H6BB 0.99 . ?
C7' C8' 1.381(5) . ?
C7' H7' 0.95 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C7B C8B 1.532(4) . ?
C7B H7BA 0.99 . ?
C7B H7BB 0.99 . ?
C7B' C8B' 1.379(6) . ?
C7B' H7B' 0.95 . ?
C8' C9' 1.394(5) . ?
C8' H8' 0.95 . ?
C8 C14 1.523(4) . ?
C8 C9 1.544(4) . ?
C8 H8 1 . ?
C8B C14B 1.516(4) . ?
C8B C9B 1.543(4) . ?
C8B H8B 1 . ?
C8B' C9B' 1.388(5) . ?
C8B' H8B' 0.95 . ?
C9 C11 1.540(4) . ?
C9 C10 1.556(4) . ?
C9 H9 1 . ?
C9' C10' 1.386(4) . ?
C9B' 10B' 1.385(4) . ?
C9B C11B 1.541(4) . ?
C9B C10B 1.555(4) . ?
C9B H9B 1 . ?
C10 C19 1.540(4) . ?
C10B C19B 1.540(5) . ?
C11 C12 1.537(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C11B C12B 1.536(4) . ?
C11B H11C 0.99 . ?
C11B H11D 0.99 . ?
C12 C13 1.534(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C12B C13B 1.531(4) . ?
C12B H12C 0.99 . ?
C12B H12D 0.99 . ?
C13 C18 1.533(4) . ?
C13 C14 1.539(4) . ?
C13 C17 1.555(4) . ?
C13B C18B 1.537(4) . ?
C13B C14B 1.544(4) . ?
C13B C17B 1.555(4) . ?
C14 C15 1.518(4) . ?
C14 H14 1 . ?
C14B C15B 1.525(4) . ?
C14B H14B 1 . ?
C15 C16 1.540(4) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C15B C16B 1.541(4) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16 C17 1.559(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C16B C17B 1.559(5) . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C17 C20 1.541(4) . ?
C17 H17 1 . ?
C17B C20B 1.538(4) . ?
C17B H17B 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C20 C21 1.526(4) . ?
C20 C22 1.535(4) . ?
C20 H20 1 . ?
C20B C21B 1.528(5) . ?
C20B C22B 1.543(4) . ?
C20B H20B 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22 C23 1.527(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C22B C23B 1.528(4) . ?
C22B H22C 0.99 . ?
C22B H22D 0.99 . ?
C23 C24 1.519(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C23B C24B 1.524(5) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24 C25 1.540(5) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24B C25B 1.534(5) . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25 C27 1.519(7) . ?
C25 C26 1.525(6) . ?
C25 H25 1 . ?
C25B C26B 1.513(6) . ?
C25B C27B 1.522(6) . ?
C25B H25B 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C26B H26D 0.98 . ?
C26B H26E 0.98 . ?
C26B H26F 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 113.7(3) . . ?
C2 C1 H1A 108.8 . . ?
C10 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C10 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O2' C1' C9' 114.3(3) . . ?
O2' C1' H1'A 108.7 . . ?
C9' C1' H1'A 108.7 . . ?
O2' C1' H1'B 108.7 . . ?
C9' C1' H1'B 108.7 . . ?
H1'A C1' H1'B 107.6 . . ?
C2B C1B C10B 113.7(3) . . ?
C2B C1B H1BA 108.8 . . ?
C10B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
C10B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
O2B' C1B' C9B' 114.6(3) . . ?
O2B' C1B' H1BC 108.6 . . ?
C9B' C1B' H1BC 108.6 . . ?
O2B' C1B' H1BD 108.6 . . ?
C9B' C1B' H1BD 108.6 . . ?
H1BC C1B' H1BD 107.6 . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C3B C2B C1B 112.5(3) . . ?
C3B C2B H2BA 109.1 . . ?
C1B C2B H2BA 109.1 . . ?
C3B C2B H2BB 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
O4 C3 O2' 110.5(2) . . ?
O4 C3 C4' 106.1(3) . . ?
O2' C3 C4' 109.4(2) . . ?
O4 C3 C2 110.7(2) . . ?
O2' C3 C2 106.9(3) . . ?
C4' C3 C2 113.3(3) . . ?
O4B C3B O2B' 110.5(3) . . ?
O4B C3B C4B' 105.9(3) . . ?
O2B' C3B C4B' 109.7(3) . . ?
O4B C3B C2B 110.9(3) . . ?
O2B' C3B C2B 106.9(3) . . ?
C4B' C3B C2B 113.0(3) . . ?
C3 C4' C10' 113.4(3) . . ?
C3 C4' H4'A 108.9 . . ?
C10' C4' H4'A 108.9 . . ?
C3 C4' H4'B 108.9 . . ?
C10' C4' H4'B 108.9 . . ?
H4'A C4' H4'B 107.7 . . ?
10B' C4B' C3B 112.3(3) . . ?
10B' C4B' H4BA 109.1 . . ?
C3B C4B' H4BA 109.1 . . ?
10B' C4B' H4BB 109.1 . . ?
C3B C4B' H4BB 109.1 . . ?
H4BA C4B' H4BB 107.9 . . ?
O4 C5 C6 104.6(2) . . ?
O4 C5 C10 111.7(2) . . ?
C6 C5 C10 113.9(2) . . ?
O4 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
C10 C5 H5 108.8 . . ?
C6' C5' C10' 121.2(4) . . ?
C6' C5' H5' 119.4 . . ?
C10' C5' H5' 119.4 . . ?
O4B C5B C6B 104.6(3) . . ?
O4B C5B C10B 111.5(3) . . ?
C6B C5B C10B 114.1(3) . . ?
O4B C5B H5B 108.8 . . ?
C6B C5B H5B 108.8 . . ?
C10B C5B H5B 108.8 . . ?
C6B' C5B' 10B' 121.2(4) . . ?
C6B' C5B' H5B' 119.4 . . ?
10B' C5B' H5B' 119.4 . . ?
C5 C6 C7 111.3(2) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
C5' C6' C7' 120.4(4) . . ?
C5' C6' H6' 119.8 . . ?
C7' C6' H6' 119.8 . . ?
C5B' C6B' C7B' 120.1(4) . . ?
C5B' C6B' H6B' 120 . . ?
C7B' C6B' H6B' 120 . . ?
C5B C6B C7B 110.9(3) . . ?
C5B C6B H6BA 109.5 . . ?
C7B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108 . . ?
C8' C7' C6' 118.9(4) . . ?
C8' C7' H7' 120.6 . . ?
C6' C7' H7' 120.6 . . ?
C8 C7 C6 111.4(3) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C6B C7B C8B 111.4(3) . . ?
C6B C7B H7BA 109.4 . . ?
C8B C7B H7BA 109.4 . . ?
C6B C7B H7BB 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108 . . ?
C8B' C7B' C6B' 118.9(4) . . ?
C8B' C7B' H7B' 120.6 . . ?
C6B' C7B' H7B' 120.6 . . ?
C7' C8' C9' 120.9(3) . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' H8' 119.6 . . ?
C7 C8 C14 112.3(2) . . ?
C7 C8 C9 111.5(2) . . ?
C14 C8 C9 108.1(2) . . ?
C7 C8 H8 108.3 . . ?
C14 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C14B C8B C7B 111.8(3) . . ?
C14B C8B C9B 108.5(2) . . ?
C7B C8B C9B 111.4(2) . . ?
C14B C8B H8B 108.3 . . ?
C7B C8B H8B 108.3 . . ?
C9B C8B H8B 108.3 . . ?
C7B' C8B' C9B' 121.5(4) . . ?
C7B' C8B' H8B' 119.3 . . ?
C9B' C8B' H8B' 119.3 . . ?
C11 C9 C8 110.1(2) . . ?
C11 C9 C10 113.4(3) . . ?
C8 C9 C10 112.8(2) . . ?
C11 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C10' C9' C8' 120.0(3) . . ?
C10' C9' C1' 120.0(3) . . ?
C8' C9' C1' 119.9(3) . . ?
10B' C9B' C8B' 119.5(4) . . ?
10B' C9B' C1B' 120.9(3) . . ?
C8B' C9B' C1B' 119.5(3) . . ?
C11B C9B C8B 110.0(2) . . ?
C11B C9B C10B 113.9(3) . . ?
C8B C9B C10B 113.0(3) . . ?
C11B C9B H9B 106.5 . . ?
C8B C9B H9B 106.5 . . ?
C10B C9B H9B 106.5 . . ?
C9' C10' C5' 118.6(3) . . ?
C9' C10' C4' 119.4(3) . . ?
C5' C10' C4' 121.9(3) . . ?
C5 C10 C1 105.9(2) . . ?
C5 C10 C19 109.0(3) . . ?
C1 C10 C19 107.6(3) . . ?
C5 C10 C9 109.5(2) . . ?
C1 C10 C9 112.7(3) . . ?
C19 C10 C9 111.9(3) . . ?
C5B C10B C19B 109.4(3) . . ?
C5B C10B C1B 105.8(3) . . ?
C19B C10B C1B 107.8(3) . . ?
C5B C10B C9B 108.8(3) . . ?
C19B C10B C9B 111.8(3) . . ?
C1B C10B C9B 113.0(3) . . ?
C12 C11 C9 114.1(3) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12B C11B C9B 113.4(3) . . ?
C12B C11B H11C 108.9 . . ?
C9B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C9B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C13 C12 C11 112.6(3) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13B C12B C11B 112.2(3) . . ?
C13B C12B H12C 109.2 . . ?
C11B C12B H12C 109.2 . . ?
C13B C12B H12D 109.2 . . ?
C11B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C18 C13 C12 111.2(3) . . ?
C18 C13 C14 112.5(3) . . ?
C12 C13 C14 106.2(2) . . ?
C18 C13 C17 109.9(2) . . ?
C12 C13 C17 116.3(3) . . ?
C14 C13 C17 100.3(2) . . ?
C12B C13B C18B 110.8(3) . . ?
C12B C13B C14B 106.0(2) . . ?
C18B C13B C14B 112.6(3) . . ?
C12B C13B C17B 117.1(3) . . ?
C18B C13B C17B 109.7(2) . . ?
C14B C13B C17B 100.3(2) . . ?
C15 C14 C8 118.8(3) . . ?
C15 C14 C13 104.6(2) . . ?
C8 C14 C13 114.2(2) . . ?
C15 C14 H14 106.1 . . ?
C8 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C8B C14B C15B 118.6(3) . . ?
C8B C14B C13B 114.9(3) . . ?
C15B C14B C13B 104.2(2) . . ?
C8B C14B H14B 106.1 . . ?
C15B C14B H14B 106.1 . . ?
C13B C14B H14B 106.1 . . ?
C14 C15 C16 104.1(2) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 109 . . ?
C14B C15B C16B 104.1(3) . . ?
C14B C15B H15C 110.9 . . ?
C16B C15B H15C 110.9 . . ?
C14B C15B H15D 110.9 . . ?
C16B C15B H15D 110.9 . . ?
H15C C15B H15D 109 . . ?
C15 C16 C17 106.9(2) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C15B C16B C17B 107.0(3) . . ?
C15B C16B H16C 110.3 . . ?
C17B C16B H16C 110.3 . . ?
C15B C16B H16D 110.3 . . ?
C17B C16B H16D 110.3 . . ?
H16C C16B H16D 108.6 . . ?
C20 C17 C13 120.0(2) . . ?
C20 C17 C16 111.6(2) . . ?
C13 C17 C16 103.5(2) . . ?
C20 C17 H17 107 . . ?
C13 C17 H17 107 . . ?
C16 C17 H17 107 . . ?
C20B C17B C13B 119.4(3) . . ?
C20B C17B C16B 112.2(3) . . ?
C13B C17B C16B 103.4(2) . . ?
C20B C17B H17B 107 . . ?
C13B C17B H17B 107 . . ?
C16B C17B H17B 107 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10B C19B H19D 109.5 . . ?
C10B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C10B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21 C20 C22 110.6(3) . . ?
C21 C20 C17 112.9(2) . . ?
C22 C20 C17 110.0(2) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C17 C20 H20 107.7 . . ?
C21B C20B C17B 112.8(3) . . ?
C21B C20B C22B 110.4(3) . . ?
C17B C20B C22B 109.8(3) . . ?
C21B C20B H20B 107.9 . . ?
C17B C20B H20B 107.9 . . ?
C22B C20B H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 C20 114.1(3) . . ?
C23 C22 H22A 108.7 . . ?
C20 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C20 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C23B C22B C20B 114.3(3) . . ?
C23B C22B H22C 108.7 . . ?
C20B C22B H22C 108.7 . . ?
C23B C22B H22D 108.7 . . ?
C20B C22B H22D 108.7 . . ?
H22C C22B H22D 107.6 . . ?
C24 C23 C22 113.6(3) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24B C23B C22B 113.3(3) . . ?
C24B C23B H23C 108.9 . . ?
C22B C23B H23C 108.9 . . ?
C24B C23B H23D 108.9 . . ?
C22B C23B H23D 108.9 . . ?
H23C C23B H23D 107.7 . . ?
C23 C24 C25 113.9(3) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C23B C24B C25B 114.2(3) . . ?
C23B C24B H24C 108.7 . . ?
C25B C24B H24C 108.7 . . ?
C23B C24B H24D 108.7 . . ?
C25B C24B H24D 108.7 . . ?
H24C C24B H24D 107.6 . . ?
C27 C25 C26 111.1(4) . . ?
C27 C25 C24 111.5(4) . . ?
C26 C25 C24 110.5(4) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C24 C25 H25 107.9 . . ?
C26B C25B C27B 110.4(3) . . ?
C26B C25B C24B 112.0(3) . . ?
C27B C25B C24B 110.7(3) . . ?
C26B C25B H25B 107.9 . . ?
C27B C25B H25B 107.9 . . ?
C24B C25B H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C9B' 10B' C5B' 118.9(3) . . ?
C9B' 10B' C4B' 119.0(3) . . ?
C5B' 10B' C4B' 122.1(3) . . ?
C1' O2' C3 114.2(2) . . ?
C3B O2B' C1B' 113.5(3) . . ?
C3 O4 C5 115.3(2) . . ?
C3B O4B C5B 115.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 51.1(4) . . . . ?
C10B C1B C2B C3B 49.8(4) . . . . ?
C1 C2 C3 O4 -48.9(4) . . . . ?
C1 C2 C3 O2' 71.5(3) . . . . ?
C1 C2 C3 C4' -167.9(3) . . . . ?
C1B C2B C3B O4B -47.8(4) . . . . ?
C1B C2B C3B O2B' 72.8(3) . . . . ?
C1B C2B C3B C4B' -166.5(3) . . . . ?
O4 C3 C4' C10' 70.8(3) . . . . ?
O2' C3 C4' C10' -48.3(4) . . . . ?
C2 C3 C4' C10' -167.5(3) . . . . ?
O4B C3B C4B' 10B' 67.9(3) . . . . ?
O2B' C3B C4B' 10B' -51.4(4) . . . . ?
C2B C3B C4B' 10B' -170.5(3) . . . . ?
O4 C5 C6 C7 66.6(3) . . . . ?
C10 C5 C6 C7 -55.6(3) . . . . ?
C10' C5' C6' C7' -0.2(5) . . . . ?
10B' C5B' C6B' C7B' -0.5(6) . . . . ?
O4B C5B C6B C7B 65.5(3) . . . . ?
C10B C5B C6B C7B -56.6(4) . . . . ?
C5' C6' C7' C8' -0.2(5) . . . . ?
C5 C6 C7 C8 55.8(3) . . . . ?
C5B C6B C7B C8B 55.7(4) . . . . ?
C5B' C6B' C7B' C8B' 0.2(6) . . . . ?
C6' C7' C8' C9' -0.3(5) . . . . ?
C6 C7 C8 C14 -176.6(2) . . . . ?
C6 C7 C8 C9 -55.1(3) . . . . ?
C6B C7B C8B C14B -176.4(3) . . . . ?
C6B C7B C8B C9B -54.8(3) . . . . ?
C6B' C7B' C8B' C9B' 0.3(6) . . . . ?
C7 C8 C9 C11 -178.5(3) . . . . ?
C14 C8 C9 C11 -54.6(3) . . . . ?
C7 C8 C9 C10 53.7(3) . . . . ?
C14 C8 C9 C10 177.6(2) . . . . ?
C7' C8' C9' C10' 1.1(5) . . . . ?
C7' C8' C9' C1' -177.3(3) . . . . ?
O2' C1' C9' C10' 16.9(4) . . . . ?
O2' C1' C9' C8' -164.8(3) . . . . ?
C7B' C8B' C9B' 10B' -0.5(5) . . . . ?
C7B' C8B' C9B' C1B' -177.9(3) . . . . ?
O2B' C1B' C9B' 10B' 13.2(5) . . . . ?
O2B' C1B' C9B' C8B' -169.5(3) . . . . ?
C14B C8B C9B C11B -54.1(3) . . . . ?
C7B C8B C9B C11B -177.7(3) . . . . ?
C14B C8B C9B C10B 177.3(3) . . . . ?
C7B C8B C9B C10B 53.8(3) . . . . ?
C8' C9' C10' C5' -1.5(5) . . . . ?
C1' C9' C10' C5' 176.9(3) . . . . ?
C8' C9' C10' C4' 176.3(3) . . . . ?
C1' C9' C10' C4' -5.4(5) . . . . ?
C6' C5' C10' C9' 1.0(5) . . . . ?
C6' C5' C10' C4' -176.6(3) . . . . ?
C3 C4' C10' C9' 21.3(4) . . . . ?
C3 C4' C10' C5' -161.0(3) . . . . ?
O4 C5 C10 C1 56.2(3) . . . . ?
C6 C5 C10 C1 174.4(3) . . . . ?
O4 C5 C10 C19 171.7(2) . . . . ?
C6 C5 C10 C19 -70.1(3) . . . . ?
O4 C5 C10 C9 -65.6(3) . . . . ?
C6 C5 C10 C9 52.6(3) . . . . ?
C2 C1 C10 C5 -52.8(3) . . . . ?
C2 C1 C10 C19 -169.3(3) . . . . ?
C2 C1 C10 C9 66.8(3) . . . . ?
C11 C9 C10 C5 -177.2(3) . . . . ?
C8 C9 C10 C5 -51.2(3) . . . . ?
C11 C9 C10 C1 65.2(3) . . . . ?
C8 C9 C10 C1 -168.8(2) . . . . ?
C11 C9 C10 C19 -56.3(4) . . . . ?
C8 C9 C10 C19 69.7(3) . . . . ?
O4B C5B C10B C19B 173.0(3) . . . . ?
C6B C5B C10B C19B -68.8(4) . . . . ?
O4B C5B C10B C1B 57.1(3) . . . . ?
C6B C5B C10B C1B 175.3(3) . . . . ?
O4B C5B C10B C9B -64.5(3) . . . . ?
C6B C5B C10B C9B 53.7(4) . . . . ?
C2B C1B C10B C5B -52.6(4) . . . . ?
C2B C1B C10B C19B -169.6(3) . . . . ?
C2B C1B C10B C9B 66.3(4) . . . . ?
C11B C9B C10B C5B -178.3(3) . . . . ?
C8B C9B C10B C5B -51.8(3) . . . . ?
C11B C9B C10B C19B -57.4(4) . . . . ?
C8B C9B C10B C19B 69.1(4) . . . . ?
C11B C9B C10B C1B 64.5(4) . . . . ?
C8B C9B C10B C1B -169.0(3) . . . . ?
C8 C9 C11 C12 52.0(4) . . . . ?
C10 C9 C11 C12 179.5(3) . . . . ?
C8B C9B C11B C12B 53.4(4) . . . . ?
C10B C9B C11B C12B -178.6(3) . . . . ?
C9 C11 C12 C13 -52.9(4) . . . . ?
C9B C11B C12B C13B -55.3(4) . . . . ?
C11 C12 C13 C18 -68.8(3) . . . . ?
C11 C12 C13 C14 53.8(3) . . . . ?
C11 C12 C13 C17 164.4(3) . . . . ?
C11B C12B C13B C18B -67.6(3) . . . . ?
C11B C12B C13B C14B 54.8(3) . . . . ?
C11B C12B C13B C17B 165.6(3) . . . . ?
C7 C8 C14 C15 -49.6(4) . . . . ?
C9 C8 C14 C15 -173.1(2) . . . . ?
C7 C8 C14 C13 -173.9(2) . . . . ?
C9 C8 C14 C13 62.6(3) . . . . ?
C18 C13 C14 C15 -70.9(3) . . . . ?
C12 C13 C14 C15 167.2(3) . . . . ?
C17 C13 C14 C15 45.7(3) . . . . ?
C18 C13 C14 C8 60.7(3) . . . . ?
C12 C13 C14 C8 -61.2(3) . . . . ?
C17 C13 C14 C8 177.3(2) . . . . ?
C7B C8B C14B C15B -51.7(4) . . . . ?
C9B C8B C14B C15B -175.0(3) . . . . ?
C7B C8B C14B C13B -175.7(2) . . . . ?
C9B C8B C14B C13B 61.0(3) . . . . ?
C12B C13B C14B C8B -60.3(3) . . . . ?
C18B C13B C14B C8B 61.0(3) . . . . ?
C17B C13B C14B C8B 177.5(2) . . . . ?
C12B C13B C14B C15B 168.4(3) . . . . ?
C18B C13B C14B C15B -70.4(3) . . . . ?
C17B C13B C14B C15B 46.2(3) . . . . ?
C8 C14 C15 C16 -163.1(3) . . . . ?
C13 C14 C15 C16 -34.3(3) . . . . ?
C8B C14B C15B C16B -163.6(3) . . . . ?
C13B C14B C15B C16B -34.4(3) . . . . ?
C14 C15 C16 C17 9.1(3) . . . . ?
C14B C15B C16B C17B 9.0(3) . . . . ?
C18 C13 C17 C20 -45.2(4) . . . . ?
C12 C13 C17 C20 82.3(3) . . . . ?
C14 C13 C17 C20 -163.7(3) . . . . ?
C18 C13 C17 C16 79.9(3) . . . . ?
C12 C13 C17 C16 -152.6(3) . . . . ?
C14 C13 C17 C16 -38.7(3) . . . . ?
C15 C16 C17 C20 149.1(3) . . . . ?
C15 C16 C17 C13 18.8(3) . . . . ?
C12B C13B C17B C20B 81.2(3) . . . . ?
C18B C13B C17B C20B -46.1(4) . . . . ?
C14B C13B C17B C20B -164.8(3) . . . . ?
C12B C13B C17B C16B -153.3(3) . . . . ?
C18B C13B C17B C16B 79.4(3) . . . . ?
C14B C13B C17B C16B -39.3(3) . . . . ?
C15B C16B C17B C20B 149.3(3) . . . . ?
C15B C16B C17B C13B 19.3(3) . . . . ?
C13 C17 C20 C21 -54.2(4) . . . . ?
C16 C17 C20 C21 -175.3(3) . . . . ?
C13 C17 C20 C22 -178.3(3) . . . . ?
C16 C17 C20 C22 60.6(3) . . . . ?
C13B C17B C20B C21B -55.7(4) . . . . ?
C16B C17B C20B C21B -176.9(3) . . . . ?
C13B C17B C20B C22B -179.2(3) . . . . ?
C16B C17B C20B C22B 59.6(3) . . . . ?
C21 C20 C22 C23 68.7(4) . . . . ?
C17 C20 C22 C23 -165.9(3) . . . . ?
C21B C20B C22B C23B 70.2(4) . . . . ?
C17B C20B C22B C23B -164.9(3) . . . . ?
C20 C22 C23 C24 171.6(3) . . . . ?
C20B C22B C23B C24B 178.3(3) . . . . ?
C22 C23 C24 C25 -173.3(4) . . . . ?
C22B C23B C24B C25B -176.2(3) . . . . ?
C23 C24 C25 C27 -68.9(5) . . . . ?
C23 C24 C25 C26 167.0(4) . . . . ?
C23B C24B C25B C26B -63.7(4) . . . . ?
C23B C24B C25B C27B 172.7(3) . . . . ?
C8B' C9B' 10B' C5B' 0.2(5) . . . . ?
C1B' C9B' 10B' C5B' 177.5(3) . . . . ?
C8B' C9B' 10B' C4B' 178.7(3) . . . . ?
C1B' C9B' 10B' C4B' -4.0(5) . . . . ?
C6B' C5B' 10B' C9B' 0.3(5) . . . . ?
C6B' C5B' 10B' C4B' -178.2(3) . . . . ?
C3B C4B' 10B' C9B' 22.8(4) . . . . ?
C3B C4B' 10B' C5B' -158.6(3) . . . . ?
C9' C1' O2' C3 -46.7(4) . . . . ?
O4 C3 O2' C1' -53.6(3) . . . . ?
C4' C3 O2' C1' 62.8(4) . . . . ?
C2 C3 O2' C1' -174.1(3) . . . . ?
O4B C3B O2B' C1B' -53.2(4) . . . . ?
C4B' C3B O2B' C1B' 63.2(4) . . . . ?
C2B C3B O2B' C1B' -173.9(3) . . . . ?
C9B' C1B' O2B' C3B -43.6(4) . . . . ?
O2' C3 O4 C5 -63.1(3) . . . . ?
C4' C3 O4 C5 178.4(2) . . . . ?
C2 C3 O4 C5 55.1(3) . . . . ?
C6 C5 O4 C3 175.3(2) . . . . ?
C10 C5 O4 C3 -61.1(3) . . . . ?
O2B' C3B O4B C5B -63.2(3) . . . . ?
C4B' C3B O4B C5B 178.1(2) . . . . ?
C2B C3B O4B C5B 55.1(4) . . . . ?
C6B C5B O4B C3B 174.2(2) . . . . ?
C10B C5B O4B C3B -62.1(3) . . . . ?

####################################################################### 
# 
# 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-mcmt104a
_database_code_depnum_ccdc_archive 'CCDC 1953055'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-21T10:02:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H47 O4'
_chemical_formula_weight         519.71
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.1096(16)
_cell_length_b                   6.5478(7)
_cell_length_c                   34.244(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.486(11)
_cell_angle_gamma                90
_cell_volume                     2926.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1396
_cell_measurement_theta_min      3.519
_cell_measurement_theta_max      72.305

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_F_000             1132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 6 0.2014
8 0 -6 0.2014
2 0 21 0.0416
-2 0 -21 0.0416
3 -4 -3 0.2031
-3 4 3 0.2031


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.952
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0080769
_diffrn_orient_matrix_ub_12      0.0249354
_diffrn_orient_matrix_ub_13      -0.0449403
_diffrn_orient_matrix_ub_21      0.1114164
_diffrn_orient_matrix_ub_22      0.0770407
_diffrn_orient_matrix_ub_23      0.0027085
_diffrn_orient_matrix_ub_31      0.0379338
_diffrn_orient_matrix_ub_32      -0.2208272
_diffrn_orient_matrix_ub_33      -0.0042942
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_number            6246
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         73.596
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958

_diffrn_reflns_point_group_measured_fraction_max 0.708
_reflns_Friedel_fraction_full    0.444
_reflns_Friedel_fraction_max     0.407
_reflns_Friedel_coverage         0.352
_reflns_number_total             4169
_reflns_number_gt                3247
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+0.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4169
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C 0.5966(3) 0.5025(7) 0.65345(12) 0.0253(10) Uani 1 1 d . . . . .
H1A H 0.637567 0.581233 0.635817 0.03 Uiso 1 1 calc R U . . .
H1B H 0.64327 0.405443 0.66838 0.03 Uiso 1 1 calc R U . . .
C1' C 0.4184(3) 0.7842(7) 0.56077(13) 0.0258(10) Uani 1 1 d . . . . .
H1' H 0.445884 0.912174 0.55399 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5145(3) 0.3825(7) 0.62869(12) 0.0276(10) Uani 1 1 d . . . . .
H2A H 0.546879 0.304251 0.608423 0.033 Uiso 1 1 calc R U . . .
H2B H 0.482253 0.283716 0.645614 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4327(3) 0.5219(7) 0.60892(12) 0.0247(10) Uani 1 1 d . . . . .
C4' C 0.3382(3) 0.4117(7) 0.59093(12) 0.0265(10) Uani 1 1 d . . . . .
H4'A H 0.358895 0.300947 0.573668 0.032 Uiso 1 1 calc R U . . .
H4'B H 0.302038 0.348884 0.612015 0.032 Uiso 1 1 calc R U . . .
C5' C 0.1627(3) 0.5162(7) 0.56037(12) 0.0289(10) Uani 1 1 d . . . . .
H5' H 0.134505 0.395009 0.570143 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4739(3) 0.7839(7) 0.65782(12) 0.0240(10) Uani 1 1 d . . . . .
H5 H 0.510867 0.864823 0.638819 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4143(3) 0.9302(6) 0.68163(12) 0.0223(9) Uani 1 1 d . . . . .
H6A H 0.362644 1.003764 0.663898 0.027 Uiso 1 1 calc R U . . .
H6B H 0.461746 1.0325 0.694608 0.027 Uiso 1 1 calc R U . . .
C6' C 0.0994(3) 0.6543(7) 0.53892(12) 0.0284(10) Uani 1 1 d . . . . .
H6' H 0.028081 0.626857 0.534249 0.034 Uiso 1 1 calc R U . . .
C7' C 0.1386(3) 0.8295(8) 0.52442(13) 0.0301(11) Uani 1 1 d . . . . .
H7' H 0.094659 0.923104 0.509813 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3606(3) 0.8148(7) 0.71265(11) 0.0234(9) Uani 1 1 d . . . . .
H7A H 0.325775 0.913531 0.728779 0.028 Uiso 1 1 calc R U . . .
H7B H 0.307919 0.72313 0.699543 0.028 Uiso 1 1 calc R U . . .
C8' C 0.2422(3) 0.8697(7) 0.53109(12) 0.0265(10) Uani 1 1 d . . . . .
H8' H 0.270045 0.990201 0.520895 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4371(3) 0.6890(6) 0.73914(11) 0.0196(9) Uani 1 1 d . . . . .
H8 H 0.487021 0.784357 0.753545 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4970(3) 0.5397(6) 0.71469(11) 0.0199(9) Uani 1 1 d . . . . .
H9 H 0.444776 0.448442 0.700463 0.024 Uiso 1 1 calc R U . . .
C9' C 0.3049(3) 0.7331(7) 0.55273(12) 0.0223(9) Uani 1 1 d . . . . .
C10 C 0.5518(3) 0.6522(7) 0.68269(11) 0.0214(9) Uani 1 1 d . . . . .
C10' C 0.2671(3) 0.5543(7) 0.56764(11) 0.0229(9) Uani 1 1 d . . . . .
C11 C 0.5675(3) 0.4008(7) 0.74136(12) 0.0255(10) Uani 1 1 d . . . . .
H11A H 0.623708 0.484243 0.75446 0.031 Uiso 1 1 calc R U . . .
H11B H 0.598537 0.29789 0.724942 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5123(3) 0.2896(7) 0.77289(12) 0.0235(9) Uani 1 1 d . . . . .
H12A H 0.462018 0.192036 0.760076 0.028 Uiso 1 1 calc R U . . .
H12B H 0.562938 0.210995 0.790158 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4568(3) 0.4416(6) 0.79772(11) 0.0221(9) Uani 1 1 d . . . . .
C14 C 0.3841(3) 0.5667(7) 0.76895(11) 0.0212(9) Uani 1 1 d . . . . .
H14 H 0.339617 0.465267 0.753568 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3144(3) 0.6774(7) 0.79583(12) 0.0277(10) Uani 1 1 d . . . . .
H15A H 0.34909 0.797932 0.808496 0.033 Uiso 1 1 calc R U . . .
H15B H 0.249398 0.721107 0.781126 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2961(3) 0.5126(7) 0.82587(12) 0.0275(10) Uani 1 1 d . . . . .
H16 H 0.225897 0.453181 0.82038 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3789(3) 0.3443(7) 0.82373(12) 0.0248(10) Uani 1 1 d . . . . .
H17 H 0.347238 0.220803 0.810324 0.03 Uiso 1 1 calc R U . . .
C18 C 0.5351(3) 0.5753(7) 0.82181(12) 0.0260(10) Uani 1 1 d . . . . .
H18A H 0.569543 0.664429 0.804179 0.039 Uiso 1 1 calc R U . . .
H18B H 0.586011 0.488221 0.836553 0.039 Uiso 1 1 calc R U . . .
H18C H 0.500084 0.659014 0.840137 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6398(3) 0.7869(8) 0.70000(13) 0.0278(10) Uani 1 1 d . . . . .
H19A H 0.616443 0.871162 0.721057 0.042 Uiso 1 1 calc R U . . .
H19B H 0.662534 0.875461 0.679444 0.042 Uiso 1 1 calc R U . . .
H19C H 0.696945 0.700611 0.710608 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4107(3) 0.2946(7) 0.86725(12) 0.0265(10) Uani 1 1 d . . . . .
H20 H 0.481853 0.346933 0.873938 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4100(4) 0.0671(8) 0.87699(13) 0.0393(12) Uani 1 1 d . . . . .
H21A H 0.426315 0.048325 0.905293 0.059 Uiso 1 1 calc R U . . .
H21B H 0.461218 -0.003402 0.862875 0.059 Uiso 1 1 calc R U . . .
H21C H 0.341956 0.010417 0.869069 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3380(3) 0.4222(7) 0.88991(12) 0.0276(10) Uani 1 1 d . . . . .
C23 C 0.3819(4) 0.5055(8) 0.92912(13) 0.0368(12) Uani 1 1 d . . . . .
H23A H 0.43797 0.601978 0.92501 0.044 Uiso 1 1 calc R U . . .
H23B H 0.411254 0.391648 0.945575 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3014(4) 0.6144(10) 0.95057(15) 0.0548(17) Uani 1 1 d . . . . .
H24A H 0.28185 0.743725 0.936859 0.066 Uiso 1 1 calc R U . . .
H24B H 0.330521 0.648332 0.977527 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2066(4) 0.4818(12) 0.95243(16) 0.0608(19) Uani 1 1 d . . . . .
H25 H 0.226893 0.360059 0.969024 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1716(4) 0.4065(10) 0.91177(15) 0.0471(14) Uani 1 1 d . . . . .
H26A H 0.112078 0.31469 0.913158 0.056 Uiso 1 1 calc R U . . .
H26B H 0.148858 0.524496 0.895084 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1201(5) 0.5911(16) 0.97090(19) 0.102(3) Uani 1 1 d . . . . .
H27A H 0.104864 0.720589 0.95724 0.153 Uiso 1 1 calc R U . . .
H27B H 0.141275 0.617962 0.998653 0.153 Uiso 1 1 calc R U . . .
H27C H 0.0588 0.504708 0.968667 0.153 Uiso 1 1 calc R U . . .
O1 O 0.3965(2) 0.6613(4) 0.63613(7) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.3100(2) 0.5927(5) 0.86514(8) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.2499(2) 0.2998(5) 0.89404(9) 0.0352(8) Uani 1 1 d . . . . .
O4 O 0.4798(2) 0.6272(4) 0.57906(8) 0.0261(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.523(6) . ?
C1 C10 1.556(6) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1' O4 1.414(5) . ?
C1' C9' 1.524(6) . ?
C1' H1' 0.95 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 O1 1.418(5) . ?
C3 O4 1.423(5) . ?
C3 C4' 1.513(6) . ?
C4' C10' 1.494(6) . ?
C4' H4'A 0.99 . ?
C4' H4'B 0.99 . ?
C5' C6' 1.389(6) . ?
C5' C10' 1.390(6) . ?
C5' H5' 0.95 . ?
C5 O1 1.443(5) . ?
C5 C6 1.522(6) . ?
C5 C10 1.532(6) . ?
C5 H5 1 . ?
C6 C7 1.529(6) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6' C7' 1.370(6) . ?
C6' H6' 0.95 . ?
C7' C8' 1.380(6) . ?
C7' H7' 0.95 . ?
C7 C8 1.527(6) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8' C9' 1.381(6) . ?
C8' H8' 0.95 . ?
C8 C14 1.517(5) . ?
C8 C9 1.549(5) . ?
C8 H8 1 . ?
C9 C11 1.534(6) . ?
C9 C10 1.553(5) . ?
C9 H9 1 . ?
C9' C10' 1.388(6) . ?
C10 C19 1.526(6) . ?
C11 C12 1.539(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.537(6) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.530(6) . ?
C13 C14 1.539(5) . ?
C13 C17 1.554(6) . ?
C14 C15 1.539(5) . ?
C14 H14 1 . ?
C15 C16 1.526(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 O2 1.439(5) . ?
C16 C17 1.553(6) . ?
C16 H16 1 . ?
C17 C20 1.544(6) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.527(6) . ?
C20 C22 1.532(6) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O3 1.424(5) . ?
C22 O2 1.428(5) . ?
C22 C23 1.511(6) . ?
C23 C24 1.519(6) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.522(8) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.507(7) . ?
C25 C27 1.528(8) . ?
C25 H25 1 . ?
C26 O3 1.425(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 113.2(3) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
O4 C1' C9' 115.2(3) . . ?
O4 C1' H1' 122.4 . . ?
C9' C1' H1' 122.4 . . ?
C3 C2 C1 111.7(4) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 O4 110.8(3) . . ?
O1 C3 C4' 105.2(3) . . ?
O4 C3 C4' 109.5(3) . . ?
O1 C3 C2 111.1(3) . . ?
O4 C3 C2 106.0(3) . . ?
C4' C3 C2 114.3(4) . . ?
C10' C4' C3 111.3(4) . . ?
C10' C4' H4'A 109.4 . . ?
C3 C4' H4'A 109.4 . . ?
C10' C4' H4'B 109.4 . . ?
C3 C4' H4'B 109.4 . . ?
H4'A C4' H4'B 108 . . ?
C6' C5' C10' 120.4(4) . . ?
C6' C5' H5' 119.8 . . ?
C10' C5' H5' 119.8 . . ?
O1 C5 C6 104.7(3) . . ?
O1 C5 C10 111.8(4) . . ?
C6 C5 C10 114.0(3) . . ?
O1 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C10 C5 H5 108.7 . . ?
C5 C6 C7 110.8(4) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7' C6' C5' 120.7(4) . . ?
C7' C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
C6' C7' C8' 119.8(4) . . ?
C6' C7' H7' 120.1 . . ?
C8' C7' H7' 120.1 . . ?
C8 C7 C6 111.1(3) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C7' C8' C9' 119.4(4) . . ?
C7' C8' H8' 120.3 . . ?
C9' C8' H8' 120.3 . . ?
C14 C8 C7 111.6(3) . . ?
C14 C8 C9 108.6(3) . . ?
C7 C8 C9 110.9(3) . . ?
C14 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C11 C9 C8 111.1(3) . . ?
C11 C9 C10 114.1(3) . . ?
C8 C9 C10 112.0(3) . . ?
C11 C9 H9 106.3 . . ?
C8 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
C8' C9' C10' 121.9(4) . . ?
C8' C9' C1' 118.4(4) . . ?
C10' C9' C1' 119.7(4) . . ?
C19 C10 C5 109.3(4) . . ?
C19 C10 C9 112.6(3) . . ?
C5 C10 C9 109.3(3) . . ?
C19 C10 C1 107.2(3) . . ?
C5 C10 C1 105.6(3) . . ?
C9 C10 C1 112.6(3) . . ?
C9' C10' C5' 117.7(4) . . ?
C9' C10' C4' 119.8(4) . . ?
C5' C10' C4' 122.4(4) . . ?
C9 C11 C12 113.7(3) . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 111.2(4) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108 . . ?
C18 C13 C12 109.8(3) . . ?
C18 C13 C14 112.5(3) . . ?
C12 C13 C14 106.7(3) . . ?
C18 C13 C17 111.7(3) . . ?
C12 C13 C17 115.1(4) . . ?
C14 C13 C17 100.6(3) . . ?
C8 C14 C15 119.3(4) . . ?
C8 C14 C13 114.7(3) . . ?
C15 C14 C13 103.5(3) . . ?
C8 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C16 C15 C14 102.2(3) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O2 C16 C15 111.0(4) . . ?
O2 C16 C17 106.0(3) . . ?
C15 C16 C17 108.3(3) . . ?
O2 C16 H16 110.5 . . ?
C15 C16 H16 110.5 . . ?
C17 C16 H16 110.5 . . ?
C20 C17 C16 103.3(3) . . ?
C20 C17 C13 120.5(4) . . ?
C16 C17 C13 103.7(3) . . ?
C20 C17 H17 109.5 . . ?
C16 C17 H17 109.5 . . ?
C13 C17 H17 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 113.9(4) . . ?
C21 C20 C17 114.2(4) . . ?
C22 C20 C17 104.5(3) . . ?
C21 C20 H20 108 . . ?
C22 C20 H20 108 . . ?
C17 C20 H20 108 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O2 109.5(3) . . ?
O3 C22 C23 111.0(3) . . ?
O2 C22 C23 107.5(4) . . ?
O3 C22 C20 107.0(4) . . ?
O2 C22 C20 105.2(3) . . ?
C23 C22 C20 116.4(4) . . ?
C22 C23 C24 112.1(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.1(5) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C24 109.0(4) . . ?
C26 C25 C27 111.3(5) . . ?
C24 C25 C27 113.0(6) . . ?
C26 C25 H25 107.8 . . ?
C24 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
O3 C26 C25 112.7(4) . . ?
O3 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
O3 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 O1 C5 115.7(3) . . ?
C22 O2 C16 105.8(3) . . ?
C22 O3 C26 113.0(4) . . ?
C1' O4 C3 113.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 51.5(5) . . . . ?
C1 C2 C3 O1 -49.0(5) . . . . ?
C1 C2 C3 O4 71.5(4) . . . . ?
C1 C2 C3 C4' -167.9(3) . . . . ?
O1 C3 C4' C10' 65.2(4) . . . . ?
O4 C3 C4' C10' -53.9(5) . . . . ?
C2 C3 C4' C10' -172.6(4) . . . . ?
O1 C5 C6 C7 66.9(4) . . . . ?
C10 C5 C6 C7 -55.7(4) . . . . ?
C10' C5' C6' C7' 0.3(6) . . . . ?
C5' C6' C7' C8' 0.1(6) . . . . ?
C5 C6 C7 C8 55.8(4) . . . . ?
C6' C7' C8' C9' -0.7(6) . . . . ?
C6 C7 C8 C14 -177.6(3) . . . . ?
C6 C7 C8 C9 -56.3(5) . . . . ?
C14 C8 C9 C11 -52.3(4) . . . . ?
C7 C8 C9 C11 -175.3(3) . . . . ?
C14 C8 C9 C10 178.7(3) . . . . ?
C7 C8 C9 C10 55.7(4) . . . . ?
C7' C8' C9' C10' 0.9(6) . . . . ?
C7' C8' C9' C1' -178.1(4) . . . . ?
O4 C1' C9' C8' -172.9(4) . . . . ?
O4 C1' C9' C10' 8.0(5) . . . . ?
O1 C5 C10 C19 171.7(3) . . . . ?
C6 C5 C10 C19 -69.8(4) . . . . ?
O1 C5 C10 C9 -64.8(4) . . . . ?
C6 C5 C10 C9 53.8(5) . . . . ?
O1 C5 C10 C1 56.6(4) . . . . ?
C6 C5 C10 C1 175.2(3) . . . . ?
C11 C9 C10 C19 -58.9(5) . . . . ?
C8 C9 C10 C19 68.4(4) . . . . ?
C11 C9 C10 C5 179.5(3) . . . . ?
C8 C9 C10 C5 -53.2(4) . . . . ?
C11 C9 C10 C1 62.4(4) . . . . ?
C8 C9 C10 C1 -170.2(3) . . . . ?
C2 C1 C10 C19 -170.2(4) . . . . ?
C2 C1 C10 C5 -53.8(4) . . . . ?
C2 C1 C10 C9 65.4(5) . . . . ?
C8' C9' C10' C5' -0.5(6) . . . . ?
C1' C9' C10' C5' 178.5(4) . . . . ?
C8' C9' C10' C4' -179.9(4) . . . . ?
C1' C9' C10' C4' -0.9(6) . . . . ?
C6' C5' C10' C9' -0.1(6) . . . . ?
C6' C5' C10' C4' 179.3(4) . . . . ?
C3 C4' C10' C9' 23.5(5) . . . . ?
C3 C4' C10' C5' -155.8(4) . . . . ?
C8 C9 C11 C12 52.3(5) . . . . ?
C10 C9 C11 C12 -179.8(3) . . . . ?
C9 C11 C12 C13 -55.0(5) . . . . ?
C11 C12 C13 C18 -66.4(4) . . . . ?
C11 C12 C13 C14 55.9(4) . . . . ?
C11 C12 C13 C17 166.5(3) . . . . ?
C7 C8 C14 C15 -54.4(5) . . . . ?
C9 C8 C14 C15 -176.9(3) . . . . ?
C7 C8 C14 C13 -177.9(3) . . . . ?
C9 C8 C14 C13 59.5(4) . . . . ?
C18 C13 C14 C8 59.5(5) . . . . ?
C12 C13 C14 C8 -61.0(4) . . . . ?
C17 C13 C14 C8 178.5(3) . . . . ?
C18 C13 C14 C15 -72.2(4) . . . . ?
C12 C13 C14 C15 167.3(3) . . . . ?
C17 C13 C14 C15 46.9(4) . . . . ?
C8 C14 C15 C16 -168.7(4) . . . . ?
C13 C14 C15 C16 -39.8(4) . . . . ?
C14 C15 C16 O2 133.3(3) . . . . ?
C14 C15 C16 C17 17.3(4) . . . . ?
O2 C16 C17 C20 18.5(4) . . . . ?
C15 C16 C17 C20 137.6(4) . . . . ?
O2 C16 C17 C13 -108.0(3) . . . . ?
C15 C16 C17 C13 11.1(4) . . . . ?
C18 C13 C17 C20 -30.0(5) . . . . ?
C12 C13 C17 C20 96.2(5) . . . . ?
C14 C13 C17 C20 -149.6(4) . . . . ?
C18 C13 C17 C16 84.7(4) . . . . ?
C12 C13 C17 C16 -149.1(3) . . . . ?
C14 C13 C17 C16 -34.9(4) . . . . ?
C16 C17 C20 C21 129.9(4) . . . . ?
C13 C17 C20 C21 -115.2(5) . . . . ?
C16 C17 C20 C22 4.8(4) . . . . ?
C13 C17 C20 C22 119.7(4) . . . . ?
C21 C20 C22 O3 -35.6(5) . . . . ?
C17 C20 C22 O3 89.7(4) . . . . ?
C21 C20 C22 O2 -152.0(4) . . . . ?
C17 C20 C22 O2 -26.8(5) . . . . ?
C21 C20 C22 C23 89.1(5) . . . . ?
C17 C20 C22 C23 -145.6(4) . . . . ?
O3 C22 C23 C24 -52.6(6) . . . . ?
O2 C22 C23 C24 67.1(5) . . . . ?
C20 C22 C23 C24 -175.3(4) . . . . ?
C22 C23 C24 C25 50.8(6) . . . . ?
C23 C24 C25 C26 -51.2(7) . . . . ?
C23 C24 C25 C27 -175.5(5) . . . . ?
C24 C25 C26 O3 56.0(7) . . . . ?
C27 C25 C26 O3 -178.7(5) . . . . ?
O4 C3 O1 C5 -62.7(4) . . . . ?
C4' C3 O1 C5 179.1(3) . . . . ?
C2 C3 O1 C5 54.8(5) . . . . ?
C6 C5 O1 C3 175.1(3) . . . . ?
C10 C5 O1 C3 -61.0(4) . . . . ?
O3 C22 O2 C16 -75.0(4) . . . . ?
C23 C22 O2 C16 164.4(3) . . . . ?
C20 C22 O2 C16 39.7(4) . . . . ?
C15 C16 O2 C22 -154.0(3) . . . . ?
C17 C16 O2 C22 -36.6(4) . . . . ?
O2 C22 O3 C26 -61.4(4) . . . . ?
C23 C22 O3 C26 57.1(5) . . . . ?
C20 C22 O3 C26 -175.0(4) . . . . ?
C25 C26 O3 C22 -60.2(6) . . . . ?
C9' C1' O4 C3 -40.4(5) . . . . ?
O1 C3 O4 C1' -51.5(4) . . . . ?
C4' C3 O4 C1' 64.1(4) . . . . ?
C2 C3 O4 C1' -172.2(3) . . . . ?

####################################################################### 
# 
# 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_8-mcmt93b2
_database_code_depnum_ccdc_archive 'CCDC 1953059'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_date             2019-08-21T10:14:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H52 O2'
_chemical_formula_weight         492.75
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.4753(5)
_cell_length_b                   8.3777(7)
_cell_length_c                   23.7615(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.224(6)
_cell_angle_gamma                90
_cell_volume                     1476.27(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      3.704
_cell_measurement_theta_max      73.48

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 1 0.1015
-1 -5 -1 0.1015
5 0 -4 0.2595
-5 0 4 0.2595
0 1 -15 0.0474
0 -1 15 0.0474
0 4 -10 0.0852
0 -4 10 0.0852
0 5 2 0.0882
0 -5 -2 0.0882
0 3 13 0.0601
0 -3 -13 0.0601


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.959
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.956

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0628883
_diffrn_orient_matrix_ub_12      -0.0642349
_diffrn_orient_matrix_ub_13      0.0599697
_diffrn_orient_matrix_ub_21      0.0114892
_diffrn_orient_matrix_ub_22      -0.1695989
_diffrn_orient_matrix_ub_23      -0.0243224
_diffrn_orient_matrix_ub_31      0.1976633
_diffrn_orient_matrix_ub_32      0.0301188
_diffrn_orient_matrix_ub_33      -0.0091305
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_number            7536
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         73.391
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.784
_reflns_Friedel_fraction_full    0.625
_reflns_Friedel_fraction_max     0.572
_reflns_Friedel_coverage         0.512
_reflns_number_total             4662
_reflns_number_gt                3600
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1' C 0.7270(6) 0.2419(6) 0.92915(18) 0.0330(10) Uani 1 1 d . . . . .
H1'A H 0.792456 0.29271 0.900144 0.04 Uiso 1 1 calc R U . . .
H1'B H 0.749516 0.125574 0.928008 0.04 Uiso 1 1 calc R U . . .
C1 C 0.2564(6) 0.4276(6) 0.83542(18) 0.0343(11) Uani 1 1 d . . . . .
H1A H 0.12808 0.450354 0.822107 0.041 Uiso 1 1 calc R U . . .
H1B H 0.281458 0.316143 0.82498 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2896(6) 0.4452(6) 0.90009(19) 0.0342(11) Uani 1 1 d . . . . .
H2A H 0.243983 0.550264 0.910947 0.041 Uiso 1 1 calc R U . . .
H2B H 0.221406 0.361464 0.917711 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4882(6) 0.4313(6) 0.92265(18) 0.0294(10) Uani 1 1 d . . . . .
C4' C 0.5251(6) 0.4760(6) 0.98480(17) 0.0319(10) Uani 1 1 d . . . . .
H4'A H 0.520418 0.593633 0.988254 0.038 Uiso 1 1 calc R U . . .
H4'B H 0.428496 0.43093 1.004941 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5704(5) 0.5069(5) 0.83170(16) 0.0257(9) Uani 1 1 d . . . . .
H5 H 0.595139 0.391372 0.825357 0.031 Uiso 1 1 calc R U . . .
C5' C 0.7748(6) 0.4727(6) 1.06673(18) 0.0340(11) Uani 1 1 d . . . . .
H5' H 0.709058 0.548593 1.085616 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7096(5) 0.6032(6) 0.80568(17) 0.0302(10) Uani 1 1 d . . . . .
H6A H 0.831685 0.577241 0.824676 0.036 Uiso 1 1 calc R U . . .
H6B H 0.687962 0.718534 0.810835 0.036 Uiso 1 1 calc R U . . .
C6' C 0.9392(6) 0.4179(6) 1.09277(19) 0.0380(11) Uani 1 1 d . . . . .
H6' H 0.985426 0.456508 1.129314 0.046 Uiso 1 1 calc R U . . .
C7' C 1.0366(6) 0.3074(6) 1.0660(2) 0.0400(12) Uani 1 1 d . . . . .
H7' H 1.150245 0.271017 1.083796 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6973(5) 0.5642(6) 0.74248(16) 0.0290(10) Uani 1 1 d . . . . .
H7A H 0.732002 0.451407 0.737872 0.035 Uiso 1 1 calc R U . . .
H7B H 0.783752 0.631992 0.724991 0.035 Uiso 1 1 calc R U . . .
C8' C 0.9673(6) 0.2501(6) 1.01299(19) 0.0372(11) Uani 1 1 d . . . . .
H8' H 1.033317 0.173304 0.994631 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5073(5) 0.5913(5) 0.71151(16) 0.0255(9) Uani 1 1 d . . . . .
H8 H 0.480379 0.708125 0.71248 0.031 Uiso 1 1 calc R U . . .
C9' C 0.8017(6) 0.3041(5) 0.98640(18) 0.0285(10) Uani 1 1 d . . . . .
C9 C 0.3647(5) 0.5019(6) 0.74139(17) 0.0258(9) Uani 1 1 d . . . . .
H9 H 0.39271 0.385609 0.738805 0.031 Uiso 1 1 calc R U . . .
C10' C 0.7046(6) 0.4180(5) 1.01328(17) 0.0281(9) Uani 1 1 d . . . . .
C10 C 0.3761(5) 0.5414(6) 0.80567(16) 0.0263(9) Uani 1 1 d . . . . .
C11 C 0.1755(5) 0.5255(7) 0.70910(16) 0.0344(11) Uani 1 1 d . . . . .
H11A H 0.089518 0.457233 0.726609 0.041 Uiso 1 1 calc R U . . .
H11B H 0.138715 0.637908 0.713352 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1621(5) 0.4859(6) 0.64581(18) 0.0342(11) Uani 1 1 d . . . . .
H12A H 0.179452 0.369662 0.641192 0.041 Uiso 1 1 calc R U . . .
H12B H 0.039885 0.51348 0.627297 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3023(5) 0.5762(5) 0.61651(16) 0.0266(9) Uani 1 1 d . . . . .
C14 C 0.4877(5) 0.5386(6) 0.64974(16) 0.0257(9) Uani 1 1 d . . . . .
H14 H 0.497388 0.419522 0.650551 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6237(5) 0.5958(7) 0.61146(17) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.738266 0.535797 0.619128 0.044 Uiso 1 1 calc R U . . .
H15B H 0.649008 0.711103 0.617078 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5309(5) 0.5627(7) 0.55078(17) 0.0356(11) Uani 1 1 d . . . . .
H16A H 0.591493 0.473306 0.533529 0.043 Uiso 1 1 calc R U . . .
H16B H 0.53665 0.658479 0.526674 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3297(5) 0.5186(6) 0.55594(16) 0.0279(9) Uani 1 1 d . . . . .
H17 H 0.321032 0.39953 0.555791 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2644(6) 0.7573(6) 0.61521(18) 0.0370(11) Uani 1 1 d . . . . .
H18A H 0.266389 0.796958 0.654089 0.056 Uiso 1 1 calc R U . . .
H18B H 0.145683 0.777655 0.593902 0.056 Uiso 1 1 calc R U . . .
H18C H 0.357165 0.812378 0.596822 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3240(6) 0.7156(6) 0.81551(18) 0.0374(11) Uani 1 1 d . . . . .
H19A H 0.368807 0.74668 0.854512 0.056 Uiso 1 1 calc R U . . .
H19B H 0.192476 0.72638 0.809377 0.056 Uiso 1 1 calc R U . . .
H19C H 0.377605 0.784962 0.788934 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2012(6) 0.5800(6) 0.50487(16) 0.0312(10) Uani 1 1 d . . . . .
H20 H 0.214306 0.698638 0.503553 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0035(6) 0.5430(7) 0.51000(19) 0.0436(13) Uani 1 1 d . . . . .
H21A H -0.011205 0.427837 0.515078 0.065 Uiso 1 1 calc R U . . .
H21B H -0.071981 0.577646 0.475439 0.065 Uiso 1 1 calc R U . . .
H21C H -0.033036 0.599767 0.542763 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2515(6) 0.5126(7) 0.44888(18) 0.0384(11) Uani 1 1 d . . . . .
H22A H 0.383485 0.522916 0.44897 0.046 Uiso 1 1 calc R U . . .
H22B H 0.222103 0.397303 0.4471 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1575(7) 0.5929(6) 0.39567(18) 0.0397(11) Uani 1 1 d . . . . .
H23A H 0.026957 0.568773 0.392392 0.048 Uiso 1 1 calc R U . . .
H23B H 0.17187 0.709947 0.399797 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2286(8) 0.5411(7) 0.34150(18) 0.0476(13) Uani 1 1 d . . . . .
H24A H 0.214494 0.423988 0.337664 0.057 Uiso 1 1 calc R U . . .
H24B H 0.359259 0.564995 0.345064 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1376(9) 0.6192(7) 0.2875(2) 0.0539(16) Uani 1 1 d . . . . .
H25 H 0.134546 0.737019 0.294003 0.065 Uiso 1 1 calc R U . . .
C26 C -0.0559(9) 0.5612(9) 0.2730(2) 0.073(2) Uani 1 1 d . . . . .
H26A H -0.056441 0.445161 0.267801 0.11 Uiso 1 1 calc R U . . .
H26B H -0.110218 0.612467 0.23784 0.11 Uiso 1 1 calc R U . . .
H26C H -0.125513 0.588775 0.303894 0.11 Uiso 1 1 calc R U . . .
C27 C 0.2472(10) 0.5881(8) 0.2381(2) 0.074(2) Uani 1 1 d . . . . .
H27A H 0.369239 0.631044 0.247589 0.111 Uiso 1 1 calc R U . . .
H27B H 0.188454 0.640405 0.203809 0.111 Uiso 1 1 calc R U . . .
H27C H 0.253985 0.472896 0.231495 0.111 Uiso 1 1 calc R U . . .
O1 O 0.5950(4) 0.5351(4) 0.89219(11) 0.0274(6) Uani 1 1 d . . . . .
O2 O 0.5384(4) 0.2701(4) 0.91482(12) 0.0319(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1' O2 1.428(5) . ?
C1' C9' 1.498(6) . ?
C1' H1'A 0.99 . ?
C1' H1'B 0.99 . ?
C1 C2 1.533(6) . ?
C1 C10 1.539(6) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 O2 1.420(6) . ?
C3 O1 1.436(5) . ?
C3 C4' 1.515(6) . ?
C4' C10' 1.505(6) . ?
C4' H4'A 0.99 . ?
C4' H4'B 0.99 . ?
C5 O1 1.445(4) . ?
C5 C6 1.509(6) . ?
C5 C10 1.533(5) . ?
C5 H5 1 . ?
C5' C6' 1.383(6) . ?
C5' C10' 1.390(6) . ?
C5' H5' 0.95 . ?
C6 C7 1.528(5) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6' C7' 1.381(7) . ?
C6' H6' 0.95 . ?
C7' C8' 1.387(7) . ?
C7' H7' 0.95 . ?
C7 C8 1.532(5) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8' C9' 1.393(6) . ?
C8' H8' 0.95 . ?
C8 C14 1.522(5) . ?
C8 C9 1.547(5) . ?
C8 H8 1 . ?
C9' C10' 1.400(6) . ?
C9 C11 1.535(5) . ?
C9 C10 1.555(5) . ?
C9 H9 1 . ?
C10 C19 1.536(7) . ?
C11 C12 1.531(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.530(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.538(5) . ?
C13 C18 1.543(7) . ?
C13 C17 1.556(5) . ?
C14 C15 1.525(5) . ?
C14 H14 1 . ?
C15 C16 1.545(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.569(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C20 1.538(6) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.530(6) . ?
C20 C22 1.535(6) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.524(6) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.516(6) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.522(7) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.524(8) . ?
C25 C27 1.535(8) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?

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
O2 C1' C9' 113.8(4) . . ?
O2 C1' H1'A 108.8 . . ?
C9' C1' H1'A 108.8 . . ?
O2 C1' H1'B 108.8 . . ?
C9' C1' H1'B 108.8 . . ?
H1'A C1' H1'B 107.7 . . ?
C2 C1 C10 111.8(4) . . ?
C2 C1 H1A 109.3 . . ?
C10 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C10 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 112.0(3) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O2 C3 O1 109.7(3) . . ?
O2 C3 C4' 110.1(4) . . ?
O1 C3 C4' 107.3(4) . . ?
O2 C3 C2 106.8(4) . . ?
O1 C3 C2 110.9(4) . . ?
C4' C3 C2 112.1(3) . . ?
C10' C4' C3 113.7(4) . . ?
C10' C4' H4'A 108.8 . . ?
C3 C4' H4'A 108.8 . . ?
C10' C4' H4'B 108.8 . . ?
C3 C4' H4'B 108.8 . . ?
H4'A C4' H4'B 107.7 . . ?
O1 C5 C6 108.2(3) . . ?
O1 C5 C10 111.5(3) . . ?
C6 C5 C10 113.6(3) . . ?
O1 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C10 C5 H5 107.8 . . ?
C6' C5' C10' 120.8(5) . . ?
C6' C5' H5' 119.6 . . ?
C10' C5' H5' 119.6 . . ?
C5 C6 C7 109.2(3) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C7' C6' C5' 120.5(4) . . ?
C7' C6' H6' 119.8 . . ?
C5' C6' H6' 119.8 . . ?
C6' C7' C8' 119.4(5) . . ?
C6' C7' H7' 120.3 . . ?
C8' C7' H7' 120.3 . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7' C8' C9' 120.6(5) . . ?
C7' C8' H8' 119.7 . . ?
C9' C8' H8' 119.7 . . ?
C14 C8 C7 113.0(3) . . ?
C14 C8 C9 108.3(3) . . ?
C7 C8 C9 111.0(3) . . ?
C14 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C8' C9' C10' 119.8(4) . . ?
C8' C9' C1' 120.5(4) . . ?
C10' C9' C1' 119.7(4) . . ?
C11 C9 C8 110.7(3) . . ?
C11 C9 C10 113.4(3) . . ?
C8 C9 C10 113.1(3) . . ?
C11 C9 H9 106.4 . . ?
C8 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C5' C10' C9' 118.9(4) . . ?
C5' C10' C4' 121.2(4) . . ?
C9' C10' C4' 119.9(4) . . ?
C5 C10 C19 111.3(4) . . ?
C5 C10 C1 105.9(3) . . ?
C19 C10 C1 110.2(4) . . ?
C5 C10 C9 106.8(3) . . ?
C19 C10 C9 111.6(4) . . ?
C1 C10 C9 110.9(4) . . ?
C12 C11 C9 113.9(3) . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 112.1(4) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 106.8(3) . . ?
C12 C13 C18 111.2(4) . . ?
C14 C13 C18 111.3(4) . . ?
C12 C13 C17 116.4(4) . . ?
C14 C13 C17 101.3(3) . . ?
C18 C13 C17 109.4(4) . . ?
C8 C14 C15 119.6(4) . . ?
C8 C14 C13 114.0(3) . . ?
C15 C14 C13 104.8(3) . . ?
C8 C14 H14 105.8 . . ?
C15 C14 H14 105.8 . . ?
C13 C14 H14 105.8 . . ?
C14 C15 C16 104.2(3) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 107.0(3) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C20 C17 C13 119.0(3) . . ?
C20 C17 C16 111.7(4) . . ?
C13 C17 C16 103.8(3) . . ?
C20 C17 H17 107.3 . . ?
C13 C17 H17 107.3 . . ?
C16 C17 H17 107.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.8(4) . . ?
C21 C20 C17 112.5(4) . . ?
C22 C20 C17 111.4(3) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C17 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 114.8(4) . . ?
C23 C22 H22A 108.6 . . ?
C20 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C20 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 113.8(4) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 115.2(5) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 111.4(5) . . ?
C24 C25 C27 110.2(5) . . ?
C26 C25 C27 110.8(5) . . ?
C24 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 O1 C5 113.1(3) . . ?
C3 O2 C1' 113.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -52.1(5) . . . . ?
C1 C2 C3 O2 -69.0(5) . . . . ?
C1 C2 C3 O1 50.5(5) . . . . ?
C1 C2 C3 C4' 170.4(4) . . . . ?
O2 C3 C4' C10' 43.8(5) . . . . ?
O1 C3 C4' C10' -75.6(5) . . . . ?
C2 C3 C4' C10' 162.5(4) . . . . ?
O1 C5 C6 C7 175.1(3) . . . . ?
C10 C5 C6 C7 -60.6(5) . . . . ?
C10' C5' C6' C7' -0.1(7) . . . . ?
C5' C6' C7' C8' -0.8(7) . . . . ?
C5 C6 C7 C8 55.6(5) . . . . ?
C6' C7' C8' C9' 0.7(7) . . . . ?
C6 C7 C8 C14 -174.6(4) . . . . ?
C6 C7 C8 C9 -52.7(5) . . . . ?
C7' C8' C9' C10' 0.3(7) . . . . ?
C7' C8' C9' C1' -179.9(4) . . . . ?
O2 C1' C9' C8' 162.5(4) . . . . ?
O2 C1' C9' C10' -17.8(6) . . . . ?
C14 C8 C9 C11 -53.6(5) . . . . ?
C7 C8 C9 C11 -178.3(4) . . . . ?
C14 C8 C9 C10 177.9(3) . . . . ?
C7 C8 C9 C10 53.2(5) . . . . ?
C6' C5' C10' C9' 1.1(6) . . . . ?
C6' C5' C10' C4' 179.5(4) . . . . ?
C8' C9' C10' C5' -1.2(6) . . . . ?
C1' C9' C10' C5' 179.1(4) . . . . ?
C8' C9' C10' C4' -179.7(4) . . . . ?
C1' C9' C10' C4' 0.6(6) . . . . ?
C3 C4' C10' C5' 167.9(4) . . . . ?
C3 C4' C10' C9' -13.6(6) . . . . ?
O1 C5 C10 C19 59.7(5) . . . . ?
C6 C5 C10 C19 -62.8(4) . . . . ?
O1 C5 C10 C1 -60.0(5) . . . . ?
C6 C5 C10 C1 177.4(4) . . . . ?
O1 C5 C10 C9 -178.3(3) . . . . ?
C6 C5 C10 C9 59.2(5) . . . . ?
C2 C1 C10 C5 54.9(5) . . . . ?
C2 C1 C10 C19 -65.6(5) . . . . ?
C2 C1 C10 C9 170.3(4) . . . . ?
C11 C9 C10 C5 178.3(4) . . . . ?
C8 C9 C10 C5 -54.7(5) . . . . ?
C11 C9 C10 C19 -59.9(5) . . . . ?
C8 C9 C10 C19 67.1(4) . . . . ?
C11 C9 C10 C1 63.4(5) . . . . ?
C8 C9 C10 C1 -169.6(3) . . . . ?
C8 C9 C11 C12 52.1(6) . . . . ?
C10 C9 C11 C12 -179.6(4) . . . . ?
C9 C11 C12 C13 -53.6(6) . . . . ?
C11 C12 C13 C14 54.7(5) . . . . ?
C11 C12 C13 C18 -66.8(5) . . . . ?
C11 C12 C13 C17 167.1(4) . . . . ?
C7 C8 C14 C15 -50.6(6) . . . . ?
C9 C8 C14 C15 -174.1(4) . . . . ?
C7 C8 C14 C13 -175.6(4) . . . . ?
C9 C8 C14 C13 61.0(5) . . . . ?
C12 C13 C14 C8 -61.0(5) . . . . ?
C18 C13 C14 C8 60.5(5) . . . . ?
C17 C13 C14 C8 176.7(4) . . . . ?
C12 C13 C14 C15 166.5(4) . . . . ?
C18 C13 C14 C15 -72.0(4) . . . . ?
C17 C13 C14 C15 44.2(4) . . . . ?
C8 C14 C15 C16 -163.6(4) . . . . ?
C13 C14 C15 C16 -34.3(5) . . . . ?
C14 C15 C16 C17 10.9(5) . . . . ?
C12 C13 C17 C20 83.6(5) . . . . ?
C14 C13 C17 C20 -161.0(4) . . . . ?
C18 C13 C17 C20 -43.4(5) . . . . ?
C12 C13 C17 C16 -151.6(4) . . . . ?
C14 C13 C17 C16 -36.1(4) . . . . ?
C18 C13 C17 C16 81.4(4) . . . . ?
C15 C16 C17 C20 145.4(4) . . . . ?
C15 C16 C17 C13 16.0(5) . . . . ?
C13 C17 C20 C21 -57.2(5) . . . . ?
C16 C17 C20 C21 -178.1(4) . . . . ?
C13 C17 C20 C22 179.0(4) . . . . ?
C16 C17 C20 C22 58.1(5) . . . . ?
C21 C20 C22 C23 66.8(6) . . . . ?
C17 C20 C22 C23 -167.8(4) . . . . ?
C20 C22 C23 C24 171.7(4) . . . . ?
C22 C23 C24 C25 -180.0(5) . . . . ?
C23 C24 C25 C26 -69.4(7) . . . . ?
C23 C24 C25 C27 167.1(5) . . . . ?
O2 C3 O1 C5 61.3(4) . . . . ?
C4' C3 O1 C5 -179.1(3) . . . . ?
C2 C3 O1 C5 -56.4(4) . . . . ?
C6 C5 O1 C3 -171.1(3) . . . . ?
C10 C5 O1 C3 63.3(5) . . . . ?
O1 C3 O2 C1' 54.1(4) . . . . ?
C4' C3 O2 C1' -63.8(4) . . . . ?
C2 C3 O2 C1' 174.3(3) . . . . ?
C9' C1' O2 C3 50.5(5) . . . . ?

