# 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_xiaolg_190612_2
_database_code_depnum_ccdc_archive 'CCDC 1983137'
loop_
_audit_author_name
_audit_author_address
xiaolonggao
;Sun Yatsen University
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H48 O3, C H4 O'
_chemical_formula_sum            'C30 H52 O4'
_chemical_formula_weight         476.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.61847(5)
_cell_length_b                   9.54000(6)
_cell_length_c                   44.1844(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2789.81(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21401
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7350
_cell_measurement_theta_min      3.9860
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            28419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.884
_diffrn_reflns_theta_min         4.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -11.00   0.50    0.05    --  -46.37  26.00-124.00   92
  2  ω   -165.00-130.00   0.50    0.20    -- -100.00 -98.00 -78.00   70
  3  ω   -127.00 -83.00   0.50    0.20    -- -100.00 -98.00 -78.00   88
  4  ω     69.00 116.00   0.50    0.20    --  105.44-134.00-148.00   94
  5  ω   -108.00 -83.00   0.50    0.05    --  -46.37-125.00 150.00   50
  6  ω    -20.00  59.00   0.50    0.05    --   46.37 -38.00 -30.00  158
  7  ω     85.00 139.00   0.50    0.20    --  105.44 125.00  60.00  108
  8  ω     68.00 104.00   0.50    0.20    --  105.44 -94.00-150.00   72
  9  ω     34.00  64.00   0.50    0.20    --  105.44 -94.00-150.00   60
 10  ω    152.00 178.00   0.50    0.20    --  105.44 125.00  60.00   52
 11  ω     55.00 119.00   0.50    0.20    --  105.44 -26.00  71.00  128
 12  ω    -99.00 -43.00   0.50    0.05    --  -46.37 -25.00  71.00  112
 13  ω   -108.00 -47.00   0.50    0.20    -- -100.00  45.00 -90.00  122
 14  ω    101.00 177.00   0.50    0.20    --  107.00  30.00  30.00  152
 15  ω     37.00  74.00   0.50    0.20    --  107.00 -77.00 -60.00   74
 16  ω     79.00 124.00   0.50    0.20    --  107.00 -77.00 -60.00   90
 17  ω     95.00 127.00   0.50    0.20    --  107.00  30.00 120.00   64
 18  ω    143.00 178.00   0.50    0.20    --  107.00  30.00 120.00   70
 19  ω     48.00  94.00   0.50    0.20    --  107.00-125.00  60.00   92
 20  ω     66.00 122.00   0.50    0.20    --  107.00 -45.00-180.00  112
 21  ω     23.00 118.00   0.50    0.05    --   46.37  77.00-180.00  190
 22  ω     23.00 118.00   0.50    0.05    --   46.37  77.00  30.00  190
 23  ω     30.00 118.00   0.50    0.05    --   46.37  57.00 -60.00  176
 24  ω   -173.00-138.00   0.50    0.20    -- -100.00 -61.00  90.00   70
 25  ω   -173.00 -76.00   0.50    0.20    -- -100.00 -77.00 -30.00  194
 26  ω     89.00 178.00   0.50    0.20    --  107.00  15.00-180.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0689938000
_diffrn_orient_matrix_UB_12      0.0683633000
_diffrn_orient_matrix_UB_13      0.0298492000
_diffrn_orient_matrix_UB_21      0.0344714000
_diffrn_orient_matrix_UB_22      0.1462901000
_diffrn_orient_matrix_UB_23      -0.0138391000
_diffrn_orient_matrix_UB_31      -0.2196111000
_diffrn_orient_matrix_UB_32      0.0014486000
_diffrn_orient_matrix_UB_33      -0.0115453000
_diffrn_oxdiff_digest_frames     
;
012ffef69f8732e3cba5f29d389dc8bb2d00972b085
;
_diffrn_oxdiff_digest_hkl        
;
013e34511fd6d3278f037437678bd8cdcbd7f5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                5618
_reflns_number_total             5762
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.00087(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C22(H22), C10(H10), C8(H8), C14(H14), C12(H12), C26(H26), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,
 H7B), C16(H16A,H16B), C11(H11A,H11B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O18(H18), O0AA(H0AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O21 O 0.44875(16) 0.54465(11) 0.58616(2) 0.0193(2) Uani 1 1 d . . . . .
O18 O 1.01333(18) 1.12331(11) 0.55151(2) 0.0210(2) Uani 1 1 d . . . . .
H18 H 1.119725 1.125768 0.542013 0.032 Uiso 1 1 calc GR . . . .
C25 C 0.4304(2) -0.17620(16) 0.70825(3) 0.0191(3) Uani 1 1 d . . . . .
H25 H 0.520602 -0.238227 0.696833 0.023 Uiso 1 1 calc R . . . .
C22 C 0.7003(2) 0.16832(16) 0.68034(3) 0.0173(3) Uani 1 1 d . . . . .
H22 H 0.601426 0.226361 0.691088 0.021 Uiso 1 1 calc R . . . .
C1 C 0.8138(2) 0.55865(15) 0.58402(3) 0.0133(3) Uani 1 1 d . . . . .
C10 C 0.9586(2) 0.47875(14) 0.56120(3) 0.0138(3) Uani 1 1 d . . . . .
H10 H 1.059814 0.426341 0.572782 0.017 Uiso 1 1 calc R . . . .
C9 C 0.6107(2) 0.48566(15) 0.58911(3) 0.0139(3) Uani 1 1 d . . . . .
C15 C 0.7690(2) 0.97082(16) 0.57408(3) 0.0188(3) Uani 1 1 d . . . . .
H15A H 0.684220 0.976258 0.556211 0.023 Uiso 1 1 calc R . . . .
H15B H 0.730972 1.046710 0.587540 0.023 Uiso 1 1 calc R . . . .
C24 C 0.4893(2) -0.02711(16) 0.70162(3) 0.0178(3) Uani 1 1 d . . . . .
H24 H 0.405776 0.042113 0.709561 0.021 Uiso 1 1 calc R . . . .
C13 C 1.0565(2) 0.87021(15) 0.54368(3) 0.0159(3) Uani 1 1 d . . . . .
H13A H 0.980394 0.874413 0.524944 0.019 Uiso 1 1 calc R . . . .
H13B H 1.198853 0.880346 0.538928 0.019 Uiso 1 1 calc R . . . .
C8 C 0.6260(2) 0.34172(15) 0.60277(3) 0.0142(3) Uani 1 1 d . . . . .
H8 H 0.727146 0.288959 0.591264 0.017 Uiso 1 1 calc R . . . .
C14 C 0.9893(2) 0.98774(14) 0.56493(3) 0.0171(3) Uani 1 1 d . . . . .
H14 H 1.072491 0.983722 0.583257 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7049(2) 0.35732(15) 0.63589(3) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.9174(2) 0.41834(15) 0.63301(3) 0.0155(3) Uani 1 1 d . . . . .
H3A H 1.002915 0.351912 0.622419 0.019 Uiso 1 1 calc R . . . .
H3B H 0.973493 0.432222 0.653073 0.019 Uiso 1 1 calc R . . . .
C2 C 0.9188(2) 0.55927(15) 0.61583(3) 0.0150(3) Uani 1 1 d . . . . .
H2A H 1.058045 0.588483 0.613198 0.018 Uiso 1 1 calc R . . . .
H2B H 0.852720 0.629072 0.628357 0.018 Uiso 1 1 calc R . . . .
C12 C 1.0194(2) 0.73030(14) 0.55947(3) 0.0140(3) Uani 1 1 d . . . . .
H12 H 1.102051 0.730219 0.577868 0.017 Uiso 1 1 calc R . . . .
C26 C 0.2110(3) -0.20378(17) 0.69767(4) 0.0211(3) Uani 1 1 d . . . . .
H26 H 0.122274 -0.139241 0.708675 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6470(2) 0.01669(16) 0.68572(3) 0.0183(3) Uani 1 1 d . . . . .
H23 H 0.730903 -0.051036 0.677274 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4777(2) 0.15665(15) 0.63294(3) 0.0162(3) Uani 1 1 d . . . . .
H6A H 0.482085 0.058945 0.626899 0.019 Uiso 1 1 calc R . . . .
H6B H 0.371742 0.168220 0.647899 0.019 Uiso 1 1 calc R . . . .
C7 C 0.4367(2) 0.25148(15) 0.60511(3) 0.0173(3) Uani 1 1 d . . . . .
H7A H 0.418146 0.195745 0.586956 0.021 Uiso 1 1 calc R . . . .
H7B H 0.317676 0.308948 0.608254 0.021 Uiso 1 1 calc R . . . .
C17 C 0.7979(2) 0.70787(15) 0.56955(3) 0.0141(3) Uani 1 1 d . . . . .
C16 C 0.7335(2) 0.82985(15) 0.59005(3) 0.0171(3) Uani 1 1 d . . . . .
H16A H 0.810429 0.827002 0.608724 0.020 Uiso 1 1 calc R . . . .
H16B H 0.591473 0.820434 0.595096 0.020 Uiso 1 1 calc R . . . .
C11 C 1.0661(2) 0.59423(14) 0.54265(3) 0.0153(3) Uani 1 1 d . . . . .
H11A H 1.210598 0.577614 0.541895 0.018 Uiso 1 1 calc R . . . .
H11B H 1.014069 0.597539 0.522134 0.018 Uiso 1 1 calc R . . . .
C29 C 0.4601(3) -0.20587(18) 0.74227(3) 0.0238(3) Uani 1 1 d . . . . .
H29A H 0.378070 -0.140797 0.753824 0.029 Uiso 1 1 calc R . . . .
H29B H 0.412662 -0.299883 0.746679 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5683(2) 0.45230(15) 0.65512(3) 0.0190(3) Uani 1 1 d . . . . .
H32A H 0.557860 0.542746 0.645720 0.028 Uiso 1 1 calc GR . . . .
H32B H 0.625267 0.462396 0.674977 0.028 Uiso 1 1 calc GR . . . .
H32C H 0.436353 0.411104 0.656662 0.028 Uiso 1 1 calc GR . . . .
C27 C 0.1393(3) -0.35304(18) 0.70421(4) 0.0279(4) Uani 1 1 d . . . . .
H27A H 0.231326 -0.418757 0.695220 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.006882 -0.366318 0.695822 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.134724 -0.367790 0.725689 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.6847(2) 0.20227(15) 0.64627(3) 0.0149(3) Uani 1 1 d . . . . .
H5 H 0.789706 0.148281 0.635857 0.018 Uiso 1 1 calc R . . . .
C28 C 0.1880(3) -0.17318(19) 0.66383(4) 0.0274(4) Uani 1 1 d . . . . .
H28A H 0.224004 -0.077403 0.659901 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.050434 -0.188815 0.657846 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.275311 -0.234137 0.652514 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.9102(3) 0.20006(18) 0.69348(4) 0.0239(3) Uani 1 1 d . . . . .
H31A H 0.916242 0.168088 0.714056 0.036 Uiso 1 1 calc GR . . . .
H31B H 0.934174 0.299262 0.692855 0.036 Uiso 1 1 calc GR . . . .
H31C H 1.011276 0.152681 0.681728 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.6565(2) 0.70280(15) 0.54155(3) 0.0166(3) Uani 1 1 d . . . . .
H19A H 0.660187 0.610692 0.532818 0.025 Uiso 1 1 calc GR . . . .
H19B H 0.700954 0.770191 0.526853 0.025 Uiso 1 1 calc GR . . . .
H19C H 0.520796 0.724394 0.547657 0.025 Uiso 1 1 calc GR . . . .
C30 C 0.6790(3) -0.1928(2) 0.75246(4) 0.0301(4) Uani 1 1 d . . . . .
H30A H 0.759509 -0.261979 0.742287 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.687057 -0.207181 0.773927 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.728505 -0.100924 0.747585 0.045 Uiso 1 1 calc GR . . . .
O0AA O 0.85423(16) 0.38399(10) 0.54139(2) 0.0164(2) Uani 1 1 d . . . . .
H0AA H 0.882846 0.303029 0.545918 0.025 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O21 C9 1.2177(18) . ?
O18 H18 0.8200 . ?
O18 C14 1.4319(17) . ?
C25 H25 0.9800 . ?
C25 C24 1.504(2) . ?
C25 C26 1.548(2) . ?
C25 C29 1.542(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.508(2) . ?
C22 C5 1.5430(19) . ?
C22 C31 1.536(2) . ?
C1 C10 1.5862(19) . ?
C1 C9 1.5306(19) . ?
C1 C2 1.5678(19) . ?
C1 C17 1.5640(19) . ?
C10 H10 0.9800 . ?
C10 C11 1.5465(19) . ?
C10 O0AA 1.4355(17) . ?
C9 C8 1.5034(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.522(2) . ?
C15 C16 1.537(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.326(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.529(2) . ?
C13 C12 1.5259(19) . ?
C8 H8 0.9800 . ?
C8 C4 1.5609(18) . ?
C8 C7 1.523(2) . ?
C14 H14 0.9800 . ?
C4 C3 1.527(2) . ?
C4 C32 1.5364(19) . ?
C4 C5 1.5545(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.5441(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C17 1.547(2) . ?
C12 C11 1.5275(18) . ?
C26 H26 0.9800 . ?
C26 C27 1.528(2) . ?
C26 C28 1.531(2) . ?
C23 H23 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5507(19) . ?
C6 C5 1.553(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C17 C16 1.5350(19) . ?
C17 C19 1.552(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.522(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 H5 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O0AA H0AA 0.8200 . ?

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
C14 O18 H18 109.5 . . ?
C24 C25 H25 108.3 . . ?
C24 C25 C26 110.18(13) . . ?
C24 C25 C29 109.30(13) . . ?
C26 C25 H25 108.3 . . ?
C29 C25 H25 108.3 . . ?
C29 C25 C26 112.48(13) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C5 109.85(12) . . ?
C23 C22 C31 109.94(13) . . ?
C5 C22 H22 108.0 . . ?
C31 C22 H22 108.0 . . ?
C31 C22 C5 112.83(12) . . ?
C9 C1 C10 113.92(11) . . ?
C9 C1 C2 105.01(11) . . ?
C9 C1 C17 114.52(12) . . ?
C2 C1 C10 107.70(11) . . ?
C17 C1 C10 102.61(11) . . ?
C17 C1 C2 113.13(11) . . ?
C1 C10 H10 109.0 . . ?
C11 C10 C1 105.81(11) . . ?
C11 C10 H10 109.0 . . ?
O0AA C10 C1 113.54(11) . . ?
O0AA C10 H10 109.0 . . ?
O0AA C10 C11 110.30(11) . . ?
O21 C9 C1 123.17(12) . . ?
O21 C9 C8 121.62(13) . . ?
C8 C9 C1 114.55(12) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.18(12) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C25 C24 H24 116.4 . . ?
C23 C24 C25 127.25(14) . . ?
C23 C24 H24 116.4 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.29(11) . . ?
C9 C8 H8 107.9 . . ?
C9 C8 C4 108.18(11) . . ?
C9 C8 C7 119.22(12) . . ?
C4 C8 H8 107.9 . . ?
C7 C8 H8 107.9 . . ?
C7 C8 C4 105.41(11) . . ?
O18 C14 C15 108.21(12) . . ?
O18 C14 C13 112.06(12) . . ?
O18 C14 H14 108.4 . . ?
C15 C14 C13 111.37(12) . . ?
C15 C14 H14 108.4 . . ?
C13 C14 H14 108.4 . . ?
C3 C4 C8 105.46(11) . . ?
C3 C4 C32 111.30(12) . . ?
C3 C4 C5 117.82(12) . . ?
C32 C4 C8 112.17(12) . . ?
C32 C4 C5 110.32(12) . . ?
C5 C4 C8 99.04(11) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C4 C3 C2 112.22(12) . . ?
H3A C3 H3B 107.9 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 C1 115.79(11) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C13 C12 H12 106.9 . . ?
C13 C12 C17 113.91(12) . . ?
C13 C12 C11 119.23(11) . . ?
C17 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
C11 C12 C17 102.38(11) . . ?
C25 C26 H26 107.8 . . ?
C27 C26 C25 113.10(14) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 109.36(14) . . ?
C28 C26 C25 110.82(13) . . ?
C28 C26 H26 107.8 . . ?
C22 C23 H23 117.6 . . ?
C24 C23 C22 124.75(14) . . ?
C24 C23 H23 117.6 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
C7 C6 C5 106.95(11) . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C8 C7 C6 103.86(11) . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C6 C7 H7A 111.0 . . ?
C6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C12 C17 C1 100.36(11) . . ?
C12 C17 C19 110.25(11) . . ?
C16 C17 C1 117.88(11) . . ?
C16 C17 C12 109.17(12) . . ?
C16 C17 C19 109.04(12) . . ?
C19 C17 C1 109.76(11) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 C15 110.49(12) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 C10 104.74(11) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C25 C29 H29A 108.9 . . ?
C25 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C25 113.22(14) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C5 C4 118.80(12) . . ?
C22 C5 C6 111.73(12) . . ?
C22 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
C6 C5 C4 103.35(11) . . ?
C6 C5 H5 107.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 O0AA H0AA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 C9 C8 C4 -103.41(15) . . . . ?
O21 C9 C8 C7 16.9(2) . . . . ?
C25 C24 C23 C22 -178.81(14) . . . . ?
C1 C10 C11 C12 12.25(14) . . . . ?
C1 C9 C8 C4 67.60(14) . . . . ?
C1 C9 C8 C7 -172.13(12) . . . . ?
C1 C17 C16 C15 168.08(13) . . . . ?
C10 C1 C9 O21 -127.33(14) . . . . ?
C10 C1 C9 C8 61.82(15) . . . . ?
C10 C1 C2 C3 -74.12(15) . . . . ?
C10 C1 C17 C12 -40.65(12) . . . . ?
C10 C1 C17 C16 -158.97(12) . . . . ?
C10 C1 C17 C19 75.43(13) . . . . ?
C9 C1 C10 C11 142.25(12) . . . . ?
C9 C1 C10 O0AA 21.15(16) . . . . ?
C9 C1 C2 C3 47.63(15) . . . . ?
C9 C1 C17 C12 -164.61(11) . . . . ?
C9 C1 C17 C16 77.07(16) . . . . ?
C9 C1 C17 C19 -48.54(15) . . . . ?
C9 C8 C4 C3 -63.90(14) . . . . ?
C9 C8 C4 C32 57.41(15) . . . . ?
C9 C8 C4 C5 173.80(11) . . . . ?
C9 C8 C7 C6 -151.72(12) . . . . ?
C24 C25 C26 C27 -178.98(13) . . . . ?
C24 C25 C26 C28 57.80(16) . . . . ?
C24 C25 C29 C30 -62.76(19) . . . . ?
C13 C12 C17 C1 179.38(11) . . . . ?
C13 C12 C17 C16 -56.09(15) . . . . ?
C13 C12 C17 C19 63.68(15) . . . . ?
C13 C12 C11 C10 -165.03(12) . . . . ?
C8 C4 C3 C2 57.69(14) . . . . ?
C8 C4 C5 C22 -166.41(12) . . . . ?
C8 C4 C5 C6 -42.03(12) . . . . ?
C14 C15 C16 C17 -57.51(16) . . . . ?
C14 C13 C12 C17 56.53(15) . . . . ?
C14 C13 C12 C11 177.66(13) . . . . ?
C4 C8 C7 C6 -30.05(14) . . . . ?
C4 C3 C2 C1 -53.22(16) . . . . ?
C3 C4 C5 C22 80.68(16) . . . . ?
C3 C4 C5 C6 -154.93(12) . . . . ?
C2 C1 C10 C11 -101.71(12) . . . . ?
C2 C1 C10 O0AA 137.19(11) . . . . ?
C2 C1 C9 O21 115.06(14) . . . . ?
C2 C1 C9 C8 -55.78(14) . . . . ?
C2 C1 C17 C12 75.10(13) . . . . ?
C2 C1 C17 C16 -43.22(17) . . . . ?
C2 C1 C17 C19 -168.83(12) . . . . ?
C12 C13 C14 O18 -178.27(12) . . . . ?
C12 C13 C14 C15 -56.89(15) . . . . ?
C12 C17 C16 C15 54.55(15) . . . . ?
C26 C25 C24 C23 -124.51(17) . . . . ?
C26 C25 C29 C30 174.52(14) . . . . ?
C23 C22 C5 C4 171.93(13) . . . . ?
C23 C22 C5 C6 51.75(16) . . . . ?
C7 C8 C4 C3 167.53(11) . . . . ?
C7 C8 C4 C32 -71.16(15) . . . . ?
C7 C8 C4 C5 45.23(13) . . . . ?
C7 C6 C5 C22 154.18(12) . . . . ?
C7 C6 C5 C4 25.30(14) . . . . ?
C17 C1 C10 C11 17.89(14) . . . . ?
C17 C1 C10 O0AA -103.21(12) . . . . ?
C17 C1 C9 O21 -9.64(19) . . . . ?
C17 C1 C9 C8 179.52(11) . . . . ?
C17 C1 C2 C3 173.20(12) . . . . ?
C17 C12 C11 C10 -38.27(13) . . . . ?
C16 C15 C14 O18 -177.39(12) . . . . ?
C16 C15 C14 C13 59.02(16) . . . . ?
C11 C12 C17 C1 49.27(12) . . . . ?
C11 C12 C17 C16 173.81(11) . . . . ?
C11 C12 C17 C19 -66.43(13) . . . . ?
C29 C25 C24 C23 111.40(17) . . . . ?
C29 C25 C26 C27 -56.76(17) . . . . ?
C29 C25 C26 C28 -179.98(14) . . . . ?
C32 C4 C3 C2 -64.18(15) . . . . ?
C32 C4 C5 C22 -48.61(18) . . . . ?
C32 C4 C5 C6 75.77(14) . . . . ?
C5 C22 C23 C24 -115.82(16) . . . . ?
C5 C4 C3 C2 166.98(11) . . . . ?
C5 C6 C7 C8 2.77(15) . . . . ?
C31 C22 C23 C24 119.44(17) . . . . ?
C31 C22 C5 C4 -65.02(17) . . . . ?
C31 C22 C5 C6 174.80(13) . . . . ?
C19 C17 C16 C15 -65.96(15) . . . . ?
O0AA C10 C11 C12 135.43(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.801
