# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2108lc3-04b
_database_code_depnum_ccdc_archive 'CCDC 2141441'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;University of Queensland
Australia
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;

_audit_creation_date             2021-12-13T11:36:46-00:00
_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            'C29 H51.50 O1.75'
_chemical_formula_weight         428.2
_chemical_absolute_configuration rm

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2'
_symmetry_space_group_name_Hall  'I 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+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   13.3918(15)
_cell_length_b                   6.3858(9)
_cell_length_c                   62.756(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.619(9)
_cell_angle_gamma                90
_cell_volume                     5349.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2592
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      71.51
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1916

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

_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_orient_matrix_ub_11      -0.049657
_diffrn_orient_matrix_ub_12      -0.072622
_diffrn_orient_matrix_ub_13      -0.043068
_diffrn_orient_matrix_ub_21      -0.189534
_diffrn_orient_matrix_ub_22      -0.000087
_diffrn_orient_matrix_ub_23      0.024131
_diffrn_orient_matrix_ub_31      -0.053243
_diffrn_orient_matrix_ub_32      0.068073
_diffrn_orient_matrix_ub_33      -0.045877
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_number            11679
_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       -72
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         3.785
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_full        62.493
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.755
_reflns_Friedel_fraction_full    0.472
_reflns_Friedel_fraction_max     0.472
_reflns_Friedel_coverage         0.39
_reflns_number_total             6449
_reflns_number_gt                4736
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6449
_refine_ls_number_parameters     571
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(4)
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.035

#----------------------------------------------------------------------------#
#                   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
C1A C 0.0587(4) 0.7855(8) 0.56884(7) 0.0446(12) Uani 1 1 d . . . . .
H1AA H -0.009979 0.810912 0.573005 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.103679 0.88944 0.576376 0.053 Uiso 1 1 calc R U . . .
C2A C 0.0604(4) 0.8170(9) 0.54479(7) 0.0505(13) Uani 1 1 d . . . . .
H2AA H 0.011937 0.720195 0.537213 0.061 Uiso 1 1 calc R U . . .
H2AB H 0.039622 0.962054 0.54105 0.061 Uiso 1 1 calc R U . . .
C3A C 0.1638(4) 0.7773(9) 0.53758(7) 0.0500(14) Uani 1 1 d . . . . .
H3A H 0.210482 0.88415 0.544489 0.06 Uiso 1 1 calc R U . . .
C4A C 0.2035(4) 0.5613(9) 0.54400(7) 0.0460(12) Uani 1 1 d . . . . .
H4A H 0.160515 0.454791 0.535985 0.055 Uiso 1 1 calc R U . . .
C5A C 0.1971(3) 0.5223(9) 0.56828(7) 0.0424(12) Uani 1 1 d . . . . .
H5A H 0.244796 0.621408 0.576122 0.051 Uiso 1 1 calc R U . . .
C6A C 0.2307(4) 0.3000(9) 0.57451(7) 0.0465(13) Uani 1 1 d . . . . .
H6AA H 0.194583 0.199188 0.564681 0.056 Uiso 1 1 calc R U . . .
H6AB H 0.303167 0.286001 0.572726 0.056 Uiso 1 1 calc R U . . .
C7A C 0.2120(4) 0.2449(8) 0.59702(7) 0.0426(12) Uani 1 1 d . . . . .
H7A H 0.2424 0.121345 0.602973 0.051 Uiso 1 1 calc R U . . .
C8A C 0.1557(3) 0.3577(8) 0.60925(7) 0.0363(11) Uani 1 1 d . . . . .
C9A C 0.1018(3) 0.5553(8) 0.60083(7) 0.0363(10) Uani 1 1 d . . . . .
H9A H 0.145486 0.675808 0.605734 0.044 Uiso 1 1 calc R U . . .
C10A C 0.0919(3) 0.5643(8) 0.57594(7) 0.0369(11) Uani 1 1 d . . . . .
C11A C 0.0008(3) 0.5894(8) 0.61052(7) 0.0418(12) Uani 1 1 d . . . . .
H11A H -0.020382 0.73625 0.607889 0.05 Uiso 1 1 calc R U . . .
H11B H -0.050008 0.498106 0.602871 0.05 Uiso 1 1 calc R U . . .
C12A C 0.0013(4) 0.5451(8) 0.63458(7) 0.0412(12) Uani 1 1 d . . . . .
H12A H 0.042952 0.651199 0.642623 0.049 Uiso 1 1 calc R U . . .
H12B H -0.067838 0.55608 0.639005 0.049 Uiso 1 1 calc R U . . .
C13A C 0.0426(3) 0.3268(8) 0.63992(7) 0.0364(11) Uani 1 1 d . . . . .
C14A C 0.1516(3) 0.3150(8) 0.63307(7) 0.0363(10) Uani 1 1 d . . . . .
C15A C 0.1843(3) 0.0982(8) 0.64126(7) 0.0414(12) Uani 1 1 d . . . . .
H15A H 0.258285 0.086847 0.642916 0.05 Uiso 1 1 calc R U . . .
H15B H 0.157231 -0.012993 0.631441 0.05 Uiso 1 1 calc R U . . .
C16A C 0.1394(3) 0.0832(9) 0.66316(7) 0.0432(12) Uani 1 1 d . . . . .
H16A H 0.192273 0.105851 0.6749 0.052 Uiso 1 1 calc R U . . .
H16B H 0.10964 -0.056941 0.664959 0.052 Uiso 1 1 calc R U . . .
C17A C 0.0571(3) 0.2566(8) 0.66358(7) 0.0389(11) Uani 1 1 d . . . . .
H17A H 0.087413 0.377076 0.671975 0.047 Uiso 1 1 calc R U . . .
C18A C -0.0228(3) 0.1621(8) 0.62739(7) 0.0406(11) Uani 1 1 d . . . . .
H18A H -0.008011 0.022841 0.633412 0.061 Uiso 1 1 calc R U . . .
H18B H -0.008185 0.164048 0.612342 0.061 Uiso 1 1 calc R U . . .
H18C H -0.093714 0.194733 0.628467 0.061 Uiso 1 1 calc R U . . .
C19A C 0.0160(4) 0.4031(8) 0.56648(7) 0.0436(12) Uani 1 1 d . . . . .
H19A H 0.027331 0.268703 0.573821 0.065 Uiso 1 1 calc R U . . .
H19B H 0.02422 0.385362 0.551207 0.065 Uiso 1 1 calc R U . . .
H19C H -0.052069 0.452106 0.568359 0.065 Uiso 1 1 calc R U . . .
C20A C -0.0337(3) 0.1817(8) 0.67501(7) 0.0413(12) Uani 1 1 d . . . . .
H20A H -0.062133 0.056034 0.667184 0.05 Uiso 1 1 calc R U . . .
C21A C -0.1159(4) 0.3479(9) 0.67462(8) 0.0498(13) Uani 1 1 d . . . . .
H21A H -0.086858 0.48175 0.67959 0.075 Uiso 1 1 calc R U . . .
H21B H -0.167155 0.304677 0.684035 0.075 Uiso 1 1 calc R U . . .
H21C H -0.14656 0.36371 0.659997 0.075 Uiso 1 1 calc R U . . .
C22A C -0.0037(4) 0.1156(9) 0.69812(7) 0.0479(13) Uani 1 1 d . . . . .
H22A H 0.06118 0.040756 0.698508 0.057 Uiso 1 1 calc R U . . .
H22B H 0.006517 0.24312 0.706992 0.057 Uiso 1 1 calc R U . . .
C23A C -0.0790(4) -0.0236(10) 0.70799(8) 0.0539(14) Uani 1 1 d . . . . .
H23A H -0.078846 -0.162642 0.701021 0.065 Uiso 1 1 calc R U . . .
H23B H -0.146658 0.037368 0.70496 0.065 Uiso 1 1 calc R U . . .
C24A C -0.0595(4) -0.0531(9) 0.73203(8) 0.0524(14) Uani 1 1 d . . . . .
H24A H -0.064968 0.084729 0.739065 0.063 Uiso 1 1 calc R U . . .
H24B H 0.010091 -0.103252 0.735135 0.063 Uiso 1 1 calc R U . . .
C25A C -0.1304(4) -0.2063(10) 0.74182(8) 0.0546(14) Uani 1 1 d . . . . .
H25A H -0.200223 -0.176263 0.735724 0.066 Uiso 1 1 calc R U . . .
C26A C -0.1268(5) -0.1814(13) 0.76599(9) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.058453 -0.207748 0.772219 0.117 Uiso 1 1 calc R U . . .
H26B H -0.172771 -0.281664 0.771828 0.117 Uiso 1 1 calc R U . . .
H26C H -0.146723 -0.038578 0.769491 0.117 Uiso 1 1 calc R U . . .
C27A C -0.1055(5) -0.4320(11) 0.73671(10) 0.078(2) Uani 1 1 d . . . . .
H27A H -0.109051 -0.450849 0.721168 0.116 Uiso 1 1 calc R U . . .
H27B H -0.153715 -0.525563 0.742811 0.116 Uiso 1 1 calc R U . . .
H27C H -0.037741 -0.465023 0.742842 0.116 Uiso 1 1 calc R U . . .
C28A C 0.3121(4) 0.5336(12) 0.53778(9) 0.0716(19) Uani 1 1 d . . . . .
H28A H 0.357865 0.612883 0.547722 0.107 Uiso 1 1 calc R U . . .
H28B H 0.317062 0.585456 0.523205 0.107 Uiso 1 1 calc R U . . .
H28C H 0.330085 0.384878 0.538464 0.107 Uiso 1 1 calc R U . . .
C29A C 0.2230(3) 0.4761(9) 0.64488(7) 0.0452(13) Uani 1 1 d . . . . .
H29A H 0.197952 0.61811 0.64188 0.068 Uiso 1 1 calc R U . . .
H29B H 0.290192 0.461901 0.639901 0.068 Uiso 1 1 calc R U . . .
H29C H 0.226007 0.449927 0.660302 0.068 Uiso 1 1 calc R U . . .
O1A O 0.1605(3) 0.8065(7) 0.51466(5) 0.0623(11) Uani 1 1 d . . . . .
H1A H 0.155093 0.689477 0.508554 0.093 Uiso 1 1 calc R U . . .
C1B C 0.2646(4) 0.8289(9) 0.44036(8) 0.0517(14) Uani 1 1 d . . . . .
H1BA H 0.211909 0.753487 0.431439 0.062 Uiso 1 1 calc R U . . .
H1BB H 0.318653 0.727724 0.444573 0.062 Uiso 1 1 calc R U . . .
C2B C 0.2204(5) 0.9108(10) 0.46044(8) 0.0605(16) Uani 1 1 d . . . . .
H2BA H 0.162785 1.003415 0.456305 0.073 Uiso 1 1 calc R U . . .
H2BB H 0.195738 0.791641 0.468646 0.073 Uiso 1 1 calc R U . . .
C3B C 0.2989(5) 1.0321(10) 0.47444(8) 0.0580(15) Uani 1 1 d . . . . .
H3B H 0.354975 0.934929 0.479153 0.07 Uiso 1 1 calc R U . . .
C4B C 0.3404(4) 1.2103(9) 0.46232(8) 0.0499(13) Uani 1 1 d . . . . .
H4B H 0.283944 1.308562 0.458199 0.06 Uiso 1 1 calc R U . . .
C5B C 0.3829(4) 1.1338(9) 0.44166(7) 0.0425(12) Uani 1 1 d . . . . .
H5B H 0.440162 1.038452 0.446043 0.051 Uiso 1 1 calc R U . . .
C6B C 0.4255(4) 1.3139(9) 0.42923(7) 0.0500(13) Uani 1 1 d . . . . .
H6BA H 0.37424 1.425137 0.427048 0.06 Uiso 1 1 calc R U . . .
H6BB H 0.484053 1.373915 0.437753 0.06 Uiso 1 1 calc R U . . .
C7B C 0.4568(4) 1.2453(8) 0.40803(8) 0.0450(12) Uani 1 1 d . . . . .
H7B H 0.497979 1.337286 0.400689 0.054 Uiso 1 1 calc R U . . .
C8B C 0.4308(3) 1.0643(8) 0.39876(7) 0.0371(11) Uani 1 1 d . . . . .
C9B C 0.3651(3) 0.9065(8) 0.40897(7) 0.0398(11) Uani 1 1 d . . . . .
H9B H 0.411717 0.801026 0.416123 0.048 Uiso 1 1 calc R U . . .
C10B C 0.3074(4) 1.0051(8) 0.42698(7) 0.0409(11) Uani 1 1 d . . . . .
C11B C 0.2959(4) 0.7828(8) 0.39240(7) 0.0435(12) Uani 1 1 d . . . . .
H11C H 0.273369 0.653948 0.399368 0.052 Uiso 1 1 calc R U . . .
H11D H 0.23565 0.868769 0.388503 0.052 Uiso 1 1 calc R U . . .
C12B C 0.3425(4) 0.7196(8) 0.37166(8) 0.0437(12) Uani 1 1 d . . . . .
H12C H 0.392997 0.608387 0.374875 0.052 Uiso 1 1 calc R U . . .
H12D H 0.289694 0.662544 0.361333 0.052 Uiso 1 1 calc R U . . .
C13B C 0.3919(3) 0.9054(8) 0.36176(7) 0.0377(11) Uani 1 1 d . . . . .
C14B C 0.4753(3) 0.9934(8) 0.37837(8) 0.0375(11) Uani 1 1 d . . . . .
C15B C 0.5251(4) 1.1600(9) 0.36535(7) 0.0459(12) Uani 1 1 d . . . . .
H15C H 0.594643 1.18673 0.371303 0.055 Uiso 1 1 calc R U . . .
H15D H 0.487013 1.292965 0.365195 0.055 Uiso 1 1 calc R U . . .
C16B C 0.5236(3) 1.0661(9) 0.34273(7) 0.0444(12) Uani 1 1 d . . . . .
H16C H 0.592152 1.02482 0.339572 0.053 Uiso 1 1 calc R U . . .
H16D H 0.49808 1.170365 0.331965 0.053 Uiso 1 1 calc R U . . .
C17B C 0.4536(3) 0.8702(9) 0.34203(7) 0.0425(12) Uani 1 1 d . . . . .
H17B H 0.496675 0.743964 0.344987 0.051 Uiso 1 1 calc R U . . .
C18B C 0.3124(3) 1.0761(9) 0.35625(7) 0.0461(12) Uani 1 1 d . . . . .
H18D H 0.29132 1.137505 0.36948 0.069 Uiso 1 1 calc R U . . .
H18E H 0.254288 1.013539 0.348129 0.069 Uiso 1 1 calc R U . . .
H18F H 0.341015 1.185482 0.347647 0.069 Uiso 1 1 calc R U . . .
C19B C 0.2227(4) 1.1460(9) 0.41761(8) 0.0511(14) Uani 1 1 d . . . . .
H19D H 0.247188 1.233255 0.406292 0.077 Uiso 1 1 calc R U . . .
H19E H 0.199762 1.235831 0.428896 0.077 Uiso 1 1 calc R U . . .
H19F H 0.166962 1.05917 0.411645 0.077 Uiso 1 1 calc R U . . .
C20B C 0.3983(4) 0.8421(10) 0.31980(8) 0.0492(13) Uani 1 1 d . . . . .
H20B H 0.353516 0.966264 0.317142 0.059 Uiso 1 1 calc R U . . .
C21B C 0.3324(4) 0.6485(11) 0.31824(9) 0.0643(17) Uani 1 1 d . . . . .
H21D H 0.372119 0.525687 0.322947 0.096 Uiso 1 1 calc R U . . .
H21E H 0.305445 0.628806 0.303387 0.096 Uiso 1 1 calc R U . . .
H21F H 0.276959 0.665986 0.327378 0.096 Uiso 1 1 calc R U . . .
C22B C 0.4719(4) 0.8392(10) 0.30202(8) 0.0497(13) Uani 1 1 d . . . . .
H22C H 0.432775 0.816414 0.288152 0.06 Uiso 1 1 calc R U . . .
H22D H 0.503356 0.979236 0.301461 0.06 Uiso 1 1 calc R U . . .
C23B C 0.5549(4) 0.6759(9) 0.30430(8) 0.0501(13) Uani 1 1 d . . . . .
H23C H 0.52476 0.534371 0.304265 0.06 Uiso 1 1 calc R U . . .
H23D H 0.594541 0.695718 0.318162 0.06 Uiso 1 1 calc R U . . .
C24B C 0.6244(4) 0.6914(10) 0.28619(9) 0.0593(15) Uani 1 1 d . . . . .
H24C H 0.585352 0.656031 0.272595 0.071 Uiso 1 1 calc R U . . .
H24D H 0.646615 0.838615 0.285135 0.071 Uiso 1 1 calc R U . . .
C25B C 0.7170(4) 0.5516(12) 0.28844(10) 0.0663(17) Uani 1 1 d . . . . .
H25B H 0.752941 0.580391 0.302729 0.08 Uiso 1 1 calc R U . . .
C26B C 0.6887(5) 0.3214(11) 0.28775(11) 0.080(2) Uani 1 1 d . . . . .
H26D H 0.64997 0.288233 0.299905 0.121 Uiso 1 1 calc R U . . .
H26E H 0.749689 0.235927 0.288501 0.121 Uiso 1 1 calc R U . . .
H26F H 0.648286 0.291398 0.27438 0.121 Uiso 1 1 calc R U . . .
C27B C 0.7873(5) 0.6026(15) 0.27165(12) 0.104(3) Uani 1 1 d . . . . .
H27D H 0.751602 0.590523 0.257448 0.156 Uiso 1 1 calc R U . . .
H27E H 0.843755 0.504503 0.272796 0.156 Uiso 1 1 calc R U . . .
H27F H 0.812314 0.745879 0.273776 0.156 Uiso 1 1 calc R U . . .
C28B C 0.4198(5) 1.3320(12) 0.47663(9) 0.0734(19) Uani 1 1 d . . . . .
H28D H 0.479294 1.24417 0.479588 0.11 Uiso 1 1 calc R U . . .
H28E H 0.392121 1.369192 0.490117 0.11 Uiso 1 1 calc R U . . .
H28F H 0.438303 1.459857 0.469261 0.11 Uiso 1 1 calc R U . . .
C29B C 0.5566(3) 0.8272(9) 0.38531(8) 0.0471(12) Uani 1 1 d . . . . .
H29D H 0.601786 0.883721 0.39697 0.071 Uiso 1 1 calc R U . . .
H29E H 0.595081 0.792971 0.373128 0.071 Uiso 1 1 calc R U . . .
H29F H 0.524199 0.700323 0.390188 0.071 Uiso 1 1 calc R U . . .
O1B O 0.2572(4) 1.1151(7) 0.49301(6) 0.0757(13) Uani 1 1 d . . . . .
H1B H 0.237677 1.016149 0.500457 0.114 Uiso 1 1 calc R U . . .
O2 O 0.1225(4) 1.4472(8) 0.49059(7) 0.0877(15) Uani 1 1 d . . . . .
H2A H 0.075363 1.36607 0.496071 0.132 Uiso 1 1 d R U . . .
H2B H 0.177172 1.36603 0.489491 0.132 Uiso 1 1 d R U . . .
O3 O 0 1.1060(13) 0.5 0.096(2) Uani 1 2 d S T P . .
H3 H -0.05208 1.009845 0.50161 0.144 Uiso 1 1 d R 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
C1A C2A 1.525(6) . ?
C1A C10A 1.536(7) . ?
C2A C3A 1.513(7) . ?
C3A O1A 1.448(5) . ?
C3A C4A 1.521(8) . ?
C4A C28A 1.546(7) . ?
C4A C5A 1.553(6) . ?
C5A C6A 1.531(8) . ?
C5A C10A 1.548(6) . ?
C6A C7A 1.496(6) . ?
C7A C8A 1.330(6) . ?
C8A C14A 1.525(6) . ?
C8A C9A 1.527(6) . ?
C9A C11A 1.542(6) . ?
C9A C10A 1.558(6) . ?
C10A C19A 1.533(6) . ?
C11A C12A 1.536(6) . ?
C12A C13A 1.527(7) . ?
C13A C18A 1.543(6) . ?
C13A C17A 1.548(6) . ?
C13A C14A 1.556(6) . ?
C14A C15A 1.529(7) . ?
C14A C29A 1.552(7) . ?
C15A C16A 1.547(6) . ?
C16A C17A 1.564(7) . ?
C17A C20A 1.537(6) . ?
C20A C21A 1.528(7) . ?
C20A C22A 1.533(6) . ?
C22A C23A 1.514(7) . ?
C23A C24A 1.522(6) . ?
C24A C25A 1.527(7) . ?
C25A C27A 1.519(8) . ?
C25A C26A 1.522(7) . ?
C1B C2B 1.528(7) . ?
C1B C10B 1.541(7) . ?
C2B C3B 1.526(8) . ?
C3B O1B 1.434(6) . ?
C3B C4B 1.500(8) . ?
C4B C5B 1.537(6) . ?
C4B C28B 1.545(7) . ?
C5B C6B 1.525(7) . ?
C5B C10B 1.549(6) . ?
C6B C7B 1.492(7) . ?
C7B C8B 1.328(7) . ?
C8B C9B 1.514(6) . ?
C8B C14B 1.523(6) . ?
C9B C11B 1.552(6) . ?
C9B C10B 1.553(6) . ?
C10B C19B 1.527(7) . ?
C11B C12B 1.542(6) . ?
C12B C13B 1.515(7) . ?
C13B C18B 1.543(7) . ?
C13B C17B 1.559(6) . ?
C13B C14B 1.569(6) . ?
C14B C15B 1.527(7) . ?
C14B C29B 1.557(7) . ?
C15B C16B 1.540(6) . ?
C16B C17B 1.562(7) . ?
C17B C20B 1.536(6) . ?
C20B C21B 1.518(8) . ?
C20B C22B 1.547(6) . ?
C22B C23B 1.523(7) . ?
C23B C24B 1.528(6) . ?
C24B C25B 1.525(8) . ?
C25B C27B 1.504(8) . ?
C25B C26B 1.518(9) . ?

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
C2A C1A C10A 112.4(4) . . ?
C3A C2A C1A 111.2(4) . . ?
O1A C3A C2A 108.7(4) . . ?
O1A C3A C4A 111.2(4) . . ?
C2A C3A C4A 112.4(4) . . ?
C3A C4A C28A 110.6(5) . . ?
C3A C4A C5A 111.1(4) . . ?
C28A C4A C5A 110.9(4) . . ?
C6A C5A C10A 109.7(4) . . ?
C6A C5A C4A 111.2(4) . . ?
C10A C5A C4A 113.6(4) . . ?
C7A C6A C5A 113.0(4) . . ?
C8A C7A C6A 124.2(5) . . ?
C7A C8A C14A 122.4(4) . . ?
C7A C8A C9A 121.5(4) . . ?
C14A C8A C9A 115.7(4) . . ?
C8A C9A C11A 112.7(4) . . ?
C8A C9A C10A 112.1(4) . . ?
C11A C9A C10A 112.6(4) . . ?
C19A C10A C1A 109.8(4) . . ?
C19A C10A C5A 110.8(4) . . ?
C1A C10A C5A 108.6(4) . . ?
C19A C10A C9A 111.3(4) . . ?
C1A C10A C9A 108.9(4) . . ?
C5A C10A C9A 107.4(4) . . ?
C12A C11A C9A 115.3(4) . . ?
C13A C12A C11A 110.9(4) . . ?
C12A C13A C18A 109.2(4) . . ?
C12A C13A C17A 119.4(4) . . ?
C18A C13A C17A 108.3(4) . . ?
C12A C13A C14A 108.3(4) . . ?
C18A C13A C14A 109.4(4) . . ?
C17A C13A C14A 101.7(4) . . ?
C8A C14A C15A 117.3(4) . . ?
C8A C14A C29A 106.3(4) . . ?
C15A C14A C29A 106.9(4) . . ?
C8A C14A C13A 111.8(4) . . ?
C15A C14A C13A 101.6(4) . . ?
C29A C14A C13A 113.1(4) . . ?
C14A C15A C16A 103.5(4) . . ?
C15A C16A C17A 107.2(4) . . ?
C20A C17A C13A 119.7(4) . . ?
C20A C17A C16A 111.9(4) . . ?
C13A C17A C16A 102.9(4) . . ?
C21A C20A C22A 109.9(4) . . ?
C21A C20A C17A 111.9(4) . . ?
C22A C20A C17A 111.7(4) . . ?
C23A C22A C20A 114.6(4) . . ?
C22A C23A C24A 114.3(5) . . ?
C23A C24A C25A 114.6(5) . . ?
C27A C25A C26A 108.7(6) . . ?
C27A C25A C24A 111.6(5) . . ?
C26A C25A C24A 111.3(5) . . ?
C2B C1B C10B 112.7(5) . . ?
C3B C2B C1B 110.7(5) . . ?
O1B C3B C4B 108.4(5) . . ?
O1B C3B C2B 111.1(5) . . ?
C4B C3B C2B 111.1(5) . . ?
C3B C4B C5B 111.4(5) . . ?
C3B C4B C28B 110.6(5) . . ?
C5B C4B C28B 111.4(4) . . ?
C6B C5B C4B 111.8(4) . . ?
C6B C5B C10B 110.4(4) . . ?
C4B C5B C10B 113.7(4) . . ?
C7B C6B C5B 112.2(5) . . ?
C8B C7B C6B 124.3(5) . . ?
C7B C8B C9B 122.3(4) . . ?
C7B C8B C14B 121.4(4) . . ?
C9B C8B C14B 116.0(4) . . ?
C8B C9B C11B 113.1(4) . . ?
C8B C9B C10B 112.2(4) . . ?
C11B C9B C10B 112.9(4) . . ?
C19B C10B C1B 110.1(4) . . ?
C19B C10B C5B 110.2(4) . . ?
C1B C10B C5B 108.5(4) . . ?
C19B C10B C9B 110.8(4) . . ?
C1B C10B C9B 109.2(4) . . ?
C5B C10B C9B 108.0(4) . . ?
C12B C11B C9B 116.0(4) . . ?
C13B C12B C11B 111.2(4) . . ?
C12B C13B C18B 109.2(4) . . ?
C12B C13B C17B 119.3(4) . . ?
C18B C13B C17B 108.9(4) . . ?
C12B C13B C14B 108.6(4) . . ?
C18B C13B C14B 109.7(4) . . ?
C17B C13B C14B 100.7(4) . . ?
C8B C14B C15B 117.3(4) . . ?
C8B C14B C29B 106.2(4) . . ?
C15B C14B C29B 107.4(4) . . ?
C8B C14B C13B 111.0(4) . . ?
C15B C14B C13B 102.3(4) . . ?
C29B C14B C13B 112.7(4) . . ?
C14B C15B C16B 104.4(4) . . ?
C15B C16B C17B 107.5(4) . . ?
C20B C17B C13B 119.4(4) . . ?
C20B C17B C16B 111.3(4) . . ?
C13B C17B C16B 102.5(4) . . ?
C21B C20B C17B 112.9(5) . . ?
C21B C20B C22B 110.2(5) . . ?
C17B C20B C22B 111.6(4) . . ?
C23B C22B C20B 116.3(4) . . ?
C22B C23B C24B 111.7(4) . . ?
C25B C24B C23B 115.6(5) . . ?
C27B C25B C26B 111.0(6) . . ?
C27B C25B C24B 111.0(6) . . ?
C26B C25B C24B 111.4(5) . . ?



# 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_2106lc3-90x
_database_code_depnum_ccdc_archive 'CCDC 2141442'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;University of Queensland
Australia
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;

_audit_creation_date             2021-12-13T11:22:30-00:00
_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            'C30 H49 N'
_chemical_formula_weight         423.7
_chemical_absolute_configuration rm

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

_cell_length_a                   7.5911(3)
_cell_length_b                   15.4627(9)
_cell_length_c                   22.8695(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2684.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2592
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      71.51
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944

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

_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_orient_matrix_ub_11      -0.049657
_diffrn_orient_matrix_ub_12      -0.072622
_diffrn_orient_matrix_ub_13      -0.043068
_diffrn_orient_matrix_ub_21      -0.189534
_diffrn_orient_matrix_ub_22      -0.000087
_diffrn_orient_matrix_ub_23      0.024131
_diffrn_orient_matrix_ub_31      -0.053243
_diffrn_orient_matrix_ub_32      0.068073
_diffrn_orient_matrix_ub_33      -0.045877
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_number            7994
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_full        62.49
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.904
_reflns_Friedel_fraction_full    0.775
_reflns_Friedel_fraction_max     0.775
_reflns_Friedel_coverage         0.574
_reflns_number_total             3871
_reflns_number_gt                3379
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+0.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3871
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(7)
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.034

#----------------------------------------------------------------------------#
#                   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'
N N 0.0311 0.018 '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 0.4458(4) 0.0576(3) 0.29820(15) 0.0568(8) Uani 1 1 d . . . . .
H1A H 0.431263 -0.004759 0.289773 0.068 Uiso 1 1 calc R U . . .
H1B H 0.338509 0.077415 0.318847 0.068 Uiso 1 1 calc R U . . .
C2 C 0.4601(6) 0.1065(3) 0.24014(17) 0.0732(11) Uani 1 1 d . . . . .
H2A H 0.503369 0.165846 0.247538 0.088 Uiso 1 1 calc R U . . .
H2B H 0.546319 0.076926 0.214523 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2885(6) 0.1106(3) 0.21045(18) 0.0751(12) Uani 1 1 d . . . . .
C4 C 0.7643(5) -0.0675(3) 0.2988(2) 0.0725(11) Uani 1 1 d . . . . .
C5 C 0.7720(4) 0.0290(3) 0.31007(16) 0.0597(9) Uani 1 1 d . . . . .
H5 H 0.782143 0.056997 0.270788 0.072 Uiso 1 1 calc R U . . .
C6 C 0.9384(5) 0.0547(3) 0.3436(2) 0.0669(10) Uani 1 1 d . . . . .
H6A H 0.928264 0.035508 0.384794 0.08 Uiso 1 1 calc R U . . .
H6B H 1.041982 0.025663 0.326106 0.08 Uiso 1 1 calc R U . . .
C7 C 0.9641(5) 0.1519(3) 0.3417(2) 0.0684(10) Uani 1 1 d . . . . .
H7A H 1.054831 0.168467 0.370664 0.082 Uiso 1 1 calc R U . . .
H7B H 1.008021 0.168422 0.302458 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7972(4) 0.2012(3) 0.35426(13) 0.0522(8) Uani 1 1 d . . . . .
C9 C 0.6368(4) 0.1653(2) 0.35259(14) 0.0502(8) Uani 1 1 d . . . . .
C10 C 0.6055(4) 0.0693(2) 0.33931(15) 0.0521(8) Uani 1 1 d . . . . .
C11 C 0.4722(4) 0.2163(3) 0.36859(16) 0.0578(9) Uani 1 1 d . . . . .
H11A H 0.410011 0.184253 0.399847 0.069 Uiso 1 1 calc R U . . .
H11B H 0.393869 0.21685 0.333988 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4949(4) 0.3096(2) 0.38909(14) 0.0531(8) Uani 1 1 d . . . . .
H12A H 0.40765 0.321974 0.420177 0.064 Uiso 1 1 calc R U . . .
H12B H 0.470731 0.349143 0.355982 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6803(4) 0.3275(2) 0.41262(13) 0.0479(7) Uani 1 1 d . . . . .
C14 C 0.8143(4) 0.2975(2) 0.36522(13) 0.0494(8) Uani 1 1 d . . . . .
C15 C 0.9885(4) 0.3313(3) 0.39107(15) 0.0550(8) Uani 1 1 d . . . . .
H15A H 1.078105 0.339247 0.360078 0.066 Uiso 1 1 calc R U . . .
H15B H 1.035242 0.290835 0.420833 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9382(5) 0.4188(3) 0.41905(16) 0.0592(9) Uani 1 1 d . . . . .
H16A H 0.983615 0.467246 0.395074 0.071 Uiso 1 1 calc R U . . .
H16B H 0.989026 0.423453 0.458792 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7338(5) 0.4222(2) 0.42203(13) 0.0526(8) Uani 1 1 d . . . . .
H17 H 0.692515 0.455414 0.387092 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7044(4) 0.2758(2) 0.46972(13) 0.0540(8) Uani 1 1 d . . . . .
H18A H 0.689286 0.213977 0.461717 0.081 Uiso 1 1 calc R U . . .
H18B H 0.616353 0.294509 0.498404 0.081 Uiso 1 1 calc R U . . .
H18C H 0.822751 0.286069 0.485344 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5579(5) 0.0223(3) 0.39659(16) 0.0633(9) Uani 1 1 d . . . . .
H19A H 0.660367 0.021965 0.42266 0.095 Uiso 1 1 calc R U . . .
H19B H 0.523155 -0.037377 0.387838 0.095 Uiso 1 1 calc R U . . .
H19C H 0.459932 0.052346 0.415697 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6648(5) 0.4700(3) 0.47667(15) 0.0593(9) Uani 1 1 d . . . . .
H20 H 0.710874 0.438845 0.511816 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4640(6) 0.4691(3) 0.48024(19) 0.0767(12) Uani 1 1 d . . . . .
H21A H 0.414572 0.490042 0.443265 0.115 Uiso 1 1 calc R U . . .
H21B H 0.425389 0.506821 0.512223 0.115 Uiso 1 1 calc R U . . .
H21C H 0.423133 0.40999 0.487527 0.115 Uiso 1 1 calc R U . . .
C22 C 0.7376(6) 0.5625(3) 0.47850(16) 0.0679(10) Uani 1 1 d . . . . .
H22A H 0.697117 0.593526 0.443073 0.081 Uiso 1 1 calc R U . . .
H22B H 0.867759 0.559756 0.476935 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6838(6) 0.6153(3) 0.53241(17) 0.0694(10) Uani 1 1 d . . . . .
H23A H 0.554803 0.624595 0.531328 0.083 Uiso 1 1 calc R U . . .
H23B H 0.710796 0.581173 0.567904 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7723(9) 0.7009(3) 0.53728(19) 0.0873(14) Uani 1 1 d . . . . .
H24A H 0.754896 0.733201 0.500343 0.105 Uiso 1 1 calc R U . . .
H24B H 0.900408 0.691706 0.542413 0.105 Uiso 1 1 calc R U . . .
C25 C 0.7024(9) 0.7567(3) 0.5891(2) 0.0921(15) Uani 1 1 d . . . . .
H25 H 0.570782 0.753827 0.589131 0.111 Uiso 1 1 calc R U . . .
C26 C 0.7703(11) 0.7195(4) 0.6472(2) 0.107(2) Uani 1 1 d . . . . .
H26A H 0.728638 0.659888 0.651667 0.16 Uiso 1 1 calc R U . . .
H26B H 0.726268 0.754718 0.679688 0.16 Uiso 1 1 calc R U . . .
H26C H 0.899434 0.720214 0.647306 0.16 Uiso 1 1 calc R U . . .
C27 C 0.7550(11) 0.8465(4) 0.5830(3) 0.125(2) Uani 1 1 d . . . . .
H27A H 0.883546 0.849988 0.579813 0.187 Uiso 1 1 calc R U . . .
H27B H 0.715964 0.879152 0.617412 0.187 Uiso 1 1 calc R U . . .
H27C H 0.701024 0.871064 0.547826 0.187 Uiso 1 1 calc R U . . .
C28 C 0.7278(7) -0.0979(4) 0.2444(3) 0.1001(17) Uani 1 1 d . . . . .
H28A H 0.730801 -0.158305 0.236899 0.12 Uiso 1 1 calc R U . . .
H28B H 0.69919 -0.058733 0.213787 0.12 Uiso 1 1 calc R U . . .
C29 C 0.8078(9) -0.1289(4) 0.3448(3) 0.110(2) Uani 1 1 d . . . . .
H29A H 0.782592 -0.18775 0.331328 0.166 Uiso 1 1 calc R U . . .
H29B H 0.73685 -0.116286 0.379614 0.166 Uiso 1 1 calc R U . . .
H29C H 0.933086 -0.123944 0.354571 0.166 Uiso 1 1 calc R U . . .
C30 C 0.7894(5) 0.3433(3) 0.30539(14) 0.0615(9) Uani 1 1 d . . . . .
H30A H 0.873141 0.319524 0.277016 0.092 Uiso 1 1 calc R U . . .
H30B H 0.810353 0.405454 0.309983 0.092 Uiso 1 1 calc R U . . .
H30C H 0.668887 0.333813 0.291396 0.092 Uiso 1 1 calc R U . . .
N1 N 0.1572(7) 0.1137(4) 0.1887(2) 0.1124(17) 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 1.531(5) . ?
C1 C10 1.545(5) . ?
C2 C3 1.470(6) . ?
C3 N1 1.115(6) . ?
C4 C28 1.358(6) . ?
C4 C29 1.456(8) . ?
C4 C5 1.516(6) . ?
C5 C6 1.530(5) . ?
C5 C10 1.559(5) . ?
C6 C7 1.517(6) . ?
C7 C8 1.507(5) . ?
C8 C9 1.339(5) . ?
C8 C14 1.515(5) . ?
C9 C11 1.523(5) . ?
C9 C10 1.534(5) . ?
C10 C19 1.541(5) . ?
C11 C12 1.527(5) . ?
C12 C13 1.532(4) . ?
C13 C17 1.536(5) . ?
C13 C18 1.542(4) . ?
C13 C14 1.557(4) . ?
C14 C15 1.540(4) . ?
C14 C30 1.552(5) . ?
C15 C16 1.546(6) . ?
C16 C17 1.554(5) . ?
C17 C20 1.543(5) . ?
C20 C21 1.527(6) . ?
C20 C22 1.534(6) . ?
C22 C23 1.534(5) . ?
C23 C24 1.488(6) . ?
C24 C25 1.558(7) . ?
C25 C27 1.452(7) . ?
C25 C26 1.538(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 114.5(3) . . ?
C3 C2 C1 111.1(4) . . ?
N1 C3 C2 179.0(5) . . ?
C28 C4 C29 118.9(5) . . ?
C28 C4 C5 120.3(5) . . ?
C29 C4 C5 120.6(4) . . ?
C4 C5 C6 111.9(3) . . ?
C4 C5 C10 115.8(3) . . ?
C6 C5 C10 110.5(3) . . ?
C7 C6 C5 110.4(3) . . ?
C8 C7 C6 112.8(3) . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 C14 119.4(3) . . ?
C7 C8 C14 117.2(3) . . ?
C8 C9 C11 121.6(3) . . ?
C8 C9 C10 123.3(3) . . ?
C11 C9 C10 115.0(3) . . ?
C9 C10 C19 108.9(3) . . ?
C9 C10 C1 110.8(3) . . ?
C19 C10 C1 106.2(3) . . ?
C9 C10 C5 110.2(3) . . ?
C19 C10 C5 111.5(3) . . ?
C1 C10 C5 109.2(3) . . ?
C9 C11 C12 118.1(3) . . ?
C11 C12 C13 112.4(3) . . ?
C12 C13 C17 117.6(3) . . ?
C12 C13 C18 108.2(3) . . ?
C17 C13 C18 110.1(3) . . ?
C12 C13 C14 107.6(3) . . ?
C17 C13 C14 102.1(3) . . ?
C18 C13 C14 111.0(3) . . ?
C8 C14 C15 118.1(3) . . ?
C8 C14 C30 107.0(3) . . ?
C15 C14 C30 106.7(3) . . ?
C8 C14 C13 110.6(3) . . ?
C15 C14 C13 101.1(2) . . ?
C30 C14 C13 113.5(3) . . ?
C14 C15 C16 104.1(3) . . ?
C15 C16 C17 107.1(3) . . ?
C13 C17 C20 118.7(3) . . ?
C13 C17 C16 103.0(3) . . ?
C20 C17 C16 113.0(3) . . ?
C21 C20 C22 111.5(4) . . ?
C21 C20 C17 112.2(3) . . ?
C22 C20 C17 110.3(3) . . ?
C20 C22 C23 115.0(3) . . ?
C24 C23 C22 114.4(4) . . ?
C23 C24 C25 113.3(4) . . ?
C27 C25 C26 110.3(5) . . ?
C27 C25 C24 111.3(5) . . ?
C26 C25 C24 109.6(5) . . ?



# 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_1907lc2
_database_code_depnum_ccdc_archive 'CCDC 2141443'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;University of Queensland
Australia
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;

_audit_creation_date             2021-12-13T13:57:04-00:00
_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            'C30 H48.80 O'
_chemical_formula_weight         425.49
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   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                   7.5487(3)
_cell_length_b                   9.0604(3)
_cell_length_c                   19.9497(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.087(4)
_cell_angle_gamma                90
_cell_volume                     1347.32(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5556
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      61.43
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474

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

_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_orient_matrix_ub_11      -0.037006
_diffrn_orient_matrix_ub_12      0.038476
_diffrn_orient_matrix_ub_13      0.071709
_diffrn_orient_matrix_ub_21      -0.177018
_diffrn_orient_matrix_ub_22      0.074819
_diffrn_orient_matrix_ub_23      -0.031042
_diffrn_orient_matrix_ub_31      -0.100166
_diffrn_orient_matrix_ub_32      -0.147748
_diffrn_orient_matrix_ub_33      0.002846
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_number            10845
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.489
_diffrn_reflns_theta_max         61.689
_diffrn_reflns_theta_full        61.689
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_coverage         0.834
_reflns_number_total             4122
_reflns_number_gt                3906
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+0.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4122
_refine_ls_number_parameters     312
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_ref         0.12
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(2)
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.036

#----------------------------------------------------------------------------#
#                   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 -0.3082(4) -0.4769(4) -0.86987(13) 0.0517(7) Uani 1 1 d . . . . .
H1A H -0.1914 -0.430324 -0.852344 0.062 Uiso 1 1 calc R U . . .
H1B H -0.292269 -0.585259 -0.866241 0.062 Uiso 1 1 calc R U . . .
C2 C -0.3629(4) -0.4352(4) -0.94458(14) 0.0573(8) Uani 1 1 d . . . . .
H2A H -0.367442 -0.32637 -0.94871 0.069 Uiso 1 1 calc R U . . .
H2B H -0.27073 -0.471678 -0.97076 0.069 Uiso 1 1 calc R U . . .
C3 C -0.5417(4) -0.4980(4) -0.97443(13) 0.0514(7) Uani 1 1 d . . . . .
C4 C -0.6970(4) -0.4826(4) -0.93396(13) 0.0489(7) Uani 1 1 d . . . . .
C5 C -0.6293(3) -0.5003(4) -0.85619(12) 0.0431(6) Uani 1 1 d . . . . .
H5 H -0.61068 -0.608767 -0.848995 0.052 Uiso 1 1 calc R U . . .
C6 C -0.7708(4) -0.4582(5) -0.81293(14) 0.0597(9) Uani 1 1 d . . . . .
H6A H -0.786672 -0.349758 -0.813931 0.072 Uiso 1 1 calc R U . . .
H6B H -0.886883 -0.503636 -0.832414 0.072 Uiso 1 1 calc R U . . .
C7 C -0.7195(4) -0.5081(5) -0.74067(14) 0.0642(10) Uani 1 1 d . . . . .
H7A H -0.776969 -0.441068 -0.711318 0.077 Uiso 1 1 calc R U . . .
H7B H -0.770102 -0.607852 -0.736407 0.077 Uiso 1 1 calc R U . . .
C8 C -0.5247(3) -0.5137(3) -0.71417(12) 0.0400(6) Uani 1 1 d . . . . .
C9 C -0.3965(3) -0.4829(3) -0.75222(12) 0.0395(6) Uani 1 1 d . . . . .
C10 C -0.4471(4) -0.4286(3) -0.82583(13) 0.0409(6) Uani 1 1 d . . . . .
C11 C -0.2006(3) -0.4827(4) -0.72310(12) 0.0449(7) Uani 1 1 d . . . . .
H11A H -0.152799 -0.382912 -0.729823 0.054 Uiso 1 1 calc R U . . .
H11B H -0.139094 -0.552186 -0.75005 0.054 Uiso 1 1 calc R U . . .
C12 C -0.1475(3) -0.5233(3) -0.64768(12) 0.0418(6) Uani 1 1 d . . . . .
H12A H -0.122676 -0.630485 -0.643547 0.05 Uiso 1 1 calc R U . . .
H12B H -0.036445 -0.469948 -0.628615 0.05 Uiso 1 1 calc R U . . .
C13 C -0.2964(3) -0.4837(3) -0.60738(11) 0.0343(5) Uani 1 1 d . . . . .
C14 C -0.4708(3) -0.5644(3) -0.64159(13) 0.0391(6) Uani 1 1 d . . . . .
C15 C -0.6010(4) -0.5312(4) -0.59125(14) 0.0537(8) Uani 1 1 d . . . . .
H15A H -0.698207 -0.605519 -0.594974 0.064 Uiso 1 1 calc R U . . .
H15B H -0.654823 -0.431851 -0.599298 0.064 Uiso 1 1 calc R U . . .
C16 C -0.4801(4) -0.5395(4) -0.52118(13) 0.0521(7) Uani 1 1 d . . . . .
H16A H -0.506885 -0.630324 -0.49707 0.063 Uiso 1 1 calc R U . . .
H16B H -0.502419 -0.453291 -0.493175 0.063 Uiso 1 1 calc R U . . .
C17 C -0.2811(3) -0.5406(3) -0.53276(12) 0.0375(6) Uani 1 1 d . . . . .
H17 H -0.242097 -0.646046 -0.532557 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3226(4) -0.3160(3) -0.60872(14) 0.0474(7) Uani 1 1 d . . . . .
H18A H -0.208379 -0.267591 -0.591534 0.071 Uiso 1 1 calc R U . . .
H18B H -0.411842 -0.289304 -0.58006 0.071 Uiso 1 1 calc R U . . .
H18C H -0.364507 -0.283774 -0.655436 0.071 Uiso 1 1 calc R U . . .
C19 C -0.4499(5) -0.2589(4) -0.82219(16) 0.0573(8) Uani 1 1 d . . . . .
H19A H -0.542186 -0.227303 -0.795819 0.086 Uiso 1 1 calc R U . . .
H19B H -0.476755 -0.21831 -0.868202 0.086 Uiso 1 1 calc R U . . .
H19C H -0.332401 -0.223179 -0.800237 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1565(4) -0.4617(3) -0.47578(12) 0.0416(6) Uani 1 1 d . . . . .
H20 H -0.198423 -0.357373 -0.473779 0.05 Uiso 1 1 calc R U . . .
C21 C 0.0377(4) -0.4589(4) -0.48799(14) 0.0531(7) Uani 1 1 d . . . . .
H21A H 0.074525 -0.558698 -0.498854 0.08 Uiso 1 1 calc R U . . .
H21B H 0.11503 -0.42362 -0.447012 0.08 Uiso 1 1 calc R U . . .
H21C H 0.048529 -0.392633 -0.52595 0.08 Uiso 1 1 calc R U . . .
C22 C -0.1687(4) -0.5352(4) -0.40703(13) 0.0482(7) Uani 1 1 d . . . . .
H22A H -0.29681 -0.542956 -0.402079 0.058 Uiso 1 1 calc R U . . .
H22B H -0.120708 -0.636767 -0.407687 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0692(5) -0.4555(4) -0.34498(14) 0.0551(8) Uani 1 1 d . . . . .
H23A H 0.061387 -0.46185 -0.345784 0.066 Uiso 1 1 d R U . A .
H23B H -0.102961 -0.349856 -0.347727 0.066 Uiso 1 1 d R U . . .
C24 C -0.097(3) -0.520(2) -0.2775(9) 0.083(6) Uani 0.6 1 d . . P A 1
H24 H -0.171688 -0.604722 -0.277692 0.099 Uiso 0.6 1 calc R U P A 1
C25 C -0.0209(14) -0.4642(15) -0.2169(3) 0.083(3) Uani 0.6 1 d D . P A 1
C26 C 0.1492(15) -0.3816(15) -0.2082(5) 0.135(6) Uani 0.6 1 d D . P A 1
H26A H 0.249655 -0.450356 -0.196701 0.202 Uiso 0.6 1 calc R U P A 1
H26B H 0.150513 -0.309487 -0.171486 0.202 Uiso 0.6 1 calc R U P A 1
H26C H 0.160564 -0.330147 -0.250464 0.202 Uiso 0.6 1 calc R U P A 1
C27 C -0.0648(18) -0.5271(15) -0.1534(3) 0.133(6) Uani 0.6 1 d D . P A 1
H27A H -0.192646 -0.552123 -0.15945 0.199 Uiso 0.6 1 calc R U P A 1
H27B H -0.037673 -0.454589 -0.116722 0.199 Uiso 0.6 1 calc R U P A 1
H27C H 0.006733 -0.616357 -0.141673 0.199 Uiso 0.6 1 calc R U P A 1
C24' C -0.127(4) -0.513(2) -0.2803(14) 0.074(8) Uani 0.4 1 d . . P A 2
H24A H -0.086896 -0.616202 -0.273302 0.089 Uiso 0.4 1 calc R U P A 2
H24B H -0.260101 -0.512579 -0.286388 0.089 Uiso 0.4 1 calc R U P A 2
C25' C -0.0529(19) -0.420(3) -0.2136(10) 0.102(8) Uiso 0.4 1 d D . P A 2
H25' H -0.083915 -0.315138 -0.225158 0.122 Uiso 0.4 1 calc R U P A 2
C26' C -0.156(3) -0.460(2) -0.1594(9) 0.128(7) Uiso 0.4 1 d D . P A 2
H26D H -0.134656 -0.563216 -0.146771 0.192 Uiso 0.4 1 calc R U P A 2
H26E H -0.284548 -0.444718 -0.175781 0.192 Uiso 0.4 1 calc R U P A 2
H26F H -0.118906 -0.39669 -0.119743 0.192 Uiso 0.4 1 calc R U P A 2
C27' C 0.1443(19) -0.425(2) -0.1977(10) 0.096(5) Uiso 0.4 1 d D . P A 2
H27D H 0.19542 -0.407279 -0.23917 0.143 Uiso 0.4 1 calc R U P A 2
H27E H 0.182618 -0.521616 -0.178979 0.143 Uiso 0.4 1 calc R U P A 2
H27F H 0.186055 -0.347926 -0.164257 0.143 Uiso 0.4 1 calc R U P A 2
C28 C -0.7826(5) -0.3311(4) -0.95428(16) 0.0640(9) Uani 1 1 d . . . . .
H28A H -0.883537 -0.314344 -0.929775 0.096 Uiso 1 1 calc R U . . .
H28B H -0.825693 -0.329642 -1.003258 0.096 Uiso 1 1 calc R U . . .
H28C H -0.692902 -0.253236 -0.942699 0.096 Uiso 1 1 calc R U . . .
C29 C -0.8364(5) -0.6031(5) -0.95655(18) 0.0713(11) Uani 1 1 d . . . . .
H29A H -0.783582 -0.70022 -0.944555 0.107 Uiso 1 1 calc R U . . .
H29B H -0.873807 -0.597473 -1.005813 0.107 Uiso 1 1 calc R U . . .
H29C H -0.940901 -0.588582 -0.933729 0.107 Uiso 1 1 calc R U . . .
C30 C -0.4493(4) -0.7336(4) -0.64452(16) 0.0547(8) Uani 1 1 d . . . . .
H30A H -0.35371 -0.757881 -0.670702 0.082 Uiso 1 1 calc R U . . .
H30B H -0.562245 -0.777848 -0.666378 0.082 Uiso 1 1 calc R U . . .
H30C H -0.418195 -0.772624 -0.598335 0.082 Uiso 1 1 calc R U . . .
O1 O -0.5640(4) -0.5546(4) -1.03020(12) 0.0838(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 1.530(4) . ?
C1 C10 1.535(4) . ?
C2 C3 1.499(5) . ?
C3 O1 1.212(4) . ?
C3 C4 1.531(4) . ?
C4 C29 1.534(5) . ?
C4 C28 1.544(5) . ?
C4 C5 1.563(3) . ?
C5 C6 1.524(4) . ?
C5 C10 1.554(4) . ?
C6 C7 1.502(4) . ?
C7 C8 1.483(4) . ?
C8 C9 1.350(3) . ?
C8 C14 1.512(4) . ?
C9 C11 1.501(3) . ?
C9 C10 1.539(3) . ?
C10 C19 1.539(5) . ?
C11 C12 1.539(3) . ?
C12 C13 1.524(3) . ?
C13 C18 1.532(4) . ?
C13 C17 1.562(3) . ?
C13 C14 1.565(3) . ?
C14 C15 1.542(4) . ?
C14 C30 1.544(4) . ?
C15 C16 1.546(4) . ?
C16 C17 1.555(4) . ?
C17 C20 1.533(4) . ?
C20 C21 1.524(4) . ?
C20 C22 1.540(4) . ?
C22 C23 1.524(4) . ?
C23 C24 1.513(16) . ?
C23 C24' 1.52(3) . ?
C24 C25 1.35(2) . ?
C25 C26 1.472(5) . ?
C25 C27 1.474(5) . ?
C24' C25' 1.60(3) . ?
C25' C27' 1.472(6) . ?
C25' C26' 1.473(6) . ?

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 112.6(2) . . ?
C3 C2 C1 112.4(3) . . ?
O1 C3 C2 120.7(3) . . ?
O1 C3 C4 121.0(3) . . ?
C2 C3 C4 118.2(2) . . ?
C3 C4 C29 109.1(3) . . ?
C3 C4 C28 105.4(3) . . ?
C29 C4 C28 108.4(3) . . ?
C3 C4 C5 110.9(2) . . ?
C29 C4 C5 108.7(3) . . ?
C28 C4 C5 114.2(2) . . ?
C6 C5 C10 109.3(2) . . ?
C6 C5 C4 112.8(2) . . ?
C10 C5 C4 118.3(2) . . ?
C7 C6 C5 111.8(2) . . ?
C8 C7 C6 116.3(2) . . ?
C9 C8 C7 123.4(2) . . ?
C9 C8 C14 119.5(2) . . ?
C7 C8 C14 117.0(2) . . ?
C8 C9 C11 122.2(2) . . ?
C8 C9 C10 120.7(2) . . ?
C11 C9 C10 116.7(2) . . ?
C1 C10 C9 111.5(2) . . ?
C1 C10 C19 109.1(3) . . ?
C9 C10 C19 106.1(2) . . ?
C1 C10 C5 107.5(2) . . ?
C9 C10 C5 108.0(2) . . ?
C19 C10 C5 114.7(3) . . ?
C9 C11 C12 117.8(2) . . ?
C13 C12 C11 111.1(2) . . ?
C12 C13 C18 109.2(2) . . ?
C12 C13 C17 118.4(2) . . ?
C18 C13 C17 109.5(2) . . ?
C12 C13 C14 107.4(2) . . ?
C18 C13 C14 111.0(2) . . ?
C17 C13 C14 101.05(19) . . ?
C8 C14 C15 117.5(2) . . ?
C8 C14 C30 106.2(2) . . ?
C15 C14 C30 107.5(2) . . ?
C8 C14 C13 110.9(2) . . ?
C15 C14 C13 101.7(2) . . ?
C30 C14 C13 113.2(2) . . ?
C14 C15 C16 103.5(2) . . ?
C15 C16 C17 108.2(2) . . ?
C20 C17 C16 112.4(2) . . ?
C20 C17 C13 119.8(2) . . ?
C16 C17 C13 102.24(19) . . ?
C21 C20 C17 112.5(2) . . ?
C21 C20 C22 110.1(2) . . ?
C17 C20 C22 110.1(2) . . ?
C23 C22 C20 115.3(3) . . ?
C24 C23 C22 114.8(8) . . ?
C24' C23 C22 110.9(10) . . ?
C25 C24 C23 123.4(12) . . ?
C24 C25 C26 122.4(9) . . ?
C24 C25 C27 120.1(9) . . ?
C26 C25 C27 113.9(7) . . ?
C23 C24' C25' 114.8(17) . . ?
C27' C25' C26' 118.1(17) . . ?
C27' C25' C24' 112.1(18) . . ?
C26' C25' C24' 109.1(18) . . ?



# END of CIF
