# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_191229a
_audit_block_doi                 10.5517/ccdc.csd.cc248xdr
_database_code_depnum_ccdc_archive 'CCDC 1974774'
loop_
_audit_author_name
_audit_author_address
Mwx
;The Cambridge Crystallographic Date Centre
China
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C31 H34 Cl O3)'
_chemical_formula_sum            'C62 H68 Cl2 O6'
_chemical_formula_weight         980.06
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     cnof
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0426(3)
_cell_length_b                   11.2723(3)
_cell_length_c                   11.7626(2)
_cell_angle_alpha                89.916(2)
_cell_angle_beta                 89.962(2)
_cell_angle_gamma                85.694(2)
_cell_volume                     1327.80(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6690
_cell_measurement_theta_min      5.7160
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24050
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         7.532
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -71.00   1.00    0.10    --  -48.45-124.00 -11.00   49
  2  ω    -99.00 -54.00   1.00    0.10    --  -48.45-148.00-175.00   45
  3  ω    -89.00 -23.00   1.00    0.10    --  -48.45 124.00  68.00   66
  4  ω    -88.00 -62.00   1.00    0.10    --  -48.45 148.00-127.00   26
  5  ω     53.00  78.00   1.00    0.10    --   48.45-148.00-175.00   25
  6  ω     39.00  64.00   1.00    0.10    --   48.45-124.00 -11.00   25
  7  ω    -89.00 -64.00   1.00    0.60    --  -86.25 148.00-127.00   25
  8  ω   -153.00 -85.00   1.00    0.60    --  -86.25-148.00-175.00   68
  9  ω    -76.00 -51.00   1.00    0.60    --  -86.25 124.00  68.00   25
 10  ω   -115.00 -82.00   1.00    0.60    --  -86.25-124.00 -11.00   33
 11  ω     36.00 112.00   1.00    0.60    --  106.49-124.00 -11.00   76
 12  ω     79.00 146.00   1.00    0.60    --  106.49 148.00-127.00   67
 13  ω    111.00 136.00   1.00    0.60    --  106.49 124.00  68.00   25
 14  ω     99.00 133.00   1.00    0.60    --  106.49-148.00-175.00   34
 15  ω    -26.00  -1.00   1.00    0.10    --   14.00 111.00-132.27   25
 16  ω     -8.00  18.00   1.00    0.10    --   22.00  98.00 113.81   26
 17  ω    -12.00  14.00   1.00    0.10    --   22.00 101.00-178.34   26
 18  ω     -9.00  16.00   1.00    0.10    --   26.00 102.00  49.74   25
 19  ω      1.00  26.00   1.00    0.10    --   34.00  98.00 106.66   25
 20  ω     15.00  40.00   1.00    0.10    --   42.00  87.00 -31.44   25
 21  ω    -54.00 -26.00   1.00    0.10    --  -48.45 -77.00   0.00   28
 22  ω    -51.00 -26.00   1.00    0.10    --  -48.45 -77.00-180.00   25
 23  ω   -111.00 -85.00   1.00    0.10    --  -48.45 -77.00-120.00   26
 24  ω   -120.00 -85.00   1.00    0.10    --  -48.45 -77.00-180.00   35
 25  ω    -51.00 -26.00   1.00    0.10    --  -48.45 -77.00 120.00   25
 26  ω    -66.00 -26.00   1.00    0.10    --  -48.45 -77.00-120.00   40
 27  ω    -65.00 -38.00   1.00    0.10    --  -48.45 -38.00 120.00   27
 28  ω   -122.00 -38.00   1.00    0.10    --  -48.45 -19.00  30.00   84
 29  ω     26.00  63.00   1.00    0.10    --   50.00  82.00  95.54   37
 30  ω    -63.00 -30.00   1.00    0.10    --  -54.00 -80.00 -10.04   33
 31  ω     81.00 107.00   1.00    0.10    --   54.00  82.00 -42.92   26
 32  ω     32.00  58.00   1.00    0.10    --   54.00  78.00-139.35   26
 33  ω     29.00  54.00   1.00    0.10    --   54.00  82.00 -42.92   25
 34  ω    -58.00 -32.00   1.00    0.10    --  -58.00 -83.00  96.56   26
 35  ω    -61.00 -34.00   1.00    0.10    --  -58.00 -79.00  63.69   27
 36  ω   -123.00 -97.00   1.00    0.10    --  -58.00 -79.00  63.69   26
 37  ω     33.00  63.00   1.00    0.10    --   58.00  82.00-121.95   30
 38  ω     91.00 117.00   1.00    0.10    --   58.00  82.00-121.95   26
 39  ω     40.00  77.00   1.00    0.10    --   62.00  75.00-175.11   37
 40  ω     40.00  66.00   1.00    0.10    --   62.00  75.00  35.96   26
 41  ω    -84.00 -45.00   1.00    0.10    --  -66.00 -73.00-175.57   39
 42  ω   -132.00-106.00   1.00    0.10    --  -66.00 -73.00-175.57   26
 43  ω    -73.00 -47.00   1.00    0.10    --  -66.00 -67.00 115.12   26
 44  ω     43.00  69.00   1.00    0.10    --   66.00  78.00  69.49   26
 45  ω    -77.00 -50.00   1.00    0.60    --  -70.00 -69.00 -12.28   27
 46  ω    -71.00 -45.00   1.00    0.60    --  -70.00 -82.00  97.86   26
 47  ω    -70.00 -45.00   1.00    0.60    --  -70.00 -83.00 -71.66   25
 48  ω    -81.00 -53.00   1.00    0.60    --  -74.00 -74.00 -13.10   28
 49  ω    -87.00 -49.00   1.00    0.60    --  -74.00 -83.00 -26.26   38
 50  ω    -78.00 -52.00   1.00    0.60    --  -74.00 -76.00 167.20   26
 51  ω    -82.00 -56.00   1.00    0.60    --  -78.00 -74.00-119.68   26
 52  ω    -78.00 -52.00   1.00    0.60    --  -78.00 -83.00  97.43   26
 53  ω    -92.00 -64.00   1.00    0.60    --  -86.00 -74.00 -83.49   28
 54  ω   -141.00-116.00   1.00    0.60    --  -86.25 -77.00 166.74   25
 55  ω   -110.00 -66.00   1.00    0.60    --  -86.25 -71.00  36.25   44
 56  ω   -126.00 -69.00   1.00    0.60    --  -86.25 -65.00-153.99   57
 57  ω   -142.00 -64.00   1.00    0.60    --  -86.25 -77.00 -60.00   78
 58  ω   -111.00 -68.00   1.00    0.60    --  -86.25 -73.00  87.63   43
 59  ω   -118.00 -65.00   1.00    0.60    --  -86.25 -72.00   2.87   53
 60  ω   -159.00-128.00   1.00    0.60    --  -86.25 -73.00  87.63   31
 61  ω    -86.00 -61.00   1.00    0.60    --  -86.25 -83.00-158.87   25
 62  ω    -92.00 -61.00   1.00    0.60    --  -86.25 -83.00-119.45   31
 63  ω   -103.00 -63.00   1.00    0.60    --  -86.25 -77.00-180.00   40
 64  ω   -149.00-123.00   1.00    0.60    --  -86.25 -83.00-119.45   26
 65  ω   -143.00-117.00   1.00    0.60    --  -86.25 -77.00-180.00   26
 66  ω    -89.00 -63.00   1.00    0.60    --  -86.25 -77.00  60.00   26
 67  ω   -159.00-127.00   1.00    0.60    --  -86.25 -77.00 -90.00   32
 68  ω    -89.00 -63.00   1.00    0.60    --  -86.25 -77.00 -90.00   26
 69  ω   -158.00-115.00   1.00    0.60    --  -86.25 -77.00  60.00   43
 70  ω    -96.00 -61.00   1.00    0.60    --  -86.25 -83.00 -36.27   35
 71  ω    -88.00 -63.00   1.00    0.60    --  -86.25 -77.00-150.00   25
 72  ω   -158.00-116.00   1.00    0.60    --  -86.25 -77.00  30.00   42
 73  ω    -92.00 -63.00   1.00    0.60    --  -86.25 -77.00 133.66   29
 74  ω   -157.00 -66.00   1.00    0.60    --  -86.25 -72.00-108.64   91
 75  ω    -93.00 -66.00   1.00    0.60    --  -86.25 -70.00  68.35   27
 76  ω   -159.00-121.00   1.00    0.60    --  -86.25 -72.00 135.02   38
 77  ω   -140.00-115.00   1.00    0.60    --  -86.25 -77.00 133.66   25
 78  ω   -113.00 -63.00   1.00    0.60    --  -86.25 -82.00  -4.74   50
 79  ω    -98.00 -70.00   1.00    0.60    --  -86.25 -73.00 108.83   28
 80  ω    -96.00 -63.00   1.00    0.60    --  -86.25 -77.00 166.74   33
 81  ω    -88.00 -63.00   1.00    0.60    --  -86.25 -77.00  30.00   25
 82  ω   -117.00 -65.00   1.00    0.60    --  -86.25 -72.00 135.02   52
 83  ω     81.00 107.00   1.00    0.60    --  106.49 -99.00  30.00   26
 84  ω     35.00  78.00   1.00    0.60    --  106.49 -99.00  30.00   43
 85  ω     82.00 121.00   1.00    0.60    --  106.49 -57.00 -30.00   39
 86  ω     34.00 126.00   1.00    0.60    --  106.49 -77.00 150.00   92
 87  ω     88.00 172.00   1.00    0.60    --  106.49  77.00  60.00   84
 88  ω     97.00 154.00   1.00    0.60    --  106.49  57.00 -30.00   57
 89  ω     91.00 175.00   1.00    0.60    --  106.49  77.00 120.00   84
 90  ω     59.00 119.00   1.00    0.60    --  106.49 -57.00 150.00   60
 91  ω     92.00 164.00   1.00    0.60    --  106.49  57.00-180.00   72
 92  ω     38.00  94.00   1.00    0.60    --  106.49-125.00-180.00   56
 93  ω     92.00 178.00   1.00    0.60    --  106.49  57.00   0.00   86
 94  ω     84.00 144.00   1.00    0.60    --  106.49  77.00-120.00   60
 95  ω    146.00 177.00   1.00    0.60    --  106.49  77.00-150.00   31
 96  ω    149.00 174.00   1.00    0.60    --  106.49  19.00  60.00   25
 97  ω    101.00 126.00   1.00    0.60    --  106.49  19.00  60.00   25
 98  ω     69.00 117.00   1.00    0.60    --  106.49-125.00  30.00   48
 99  ω     38.00  63.00   1.00    0.60    --  106.49-125.00  30.00   25
100  ω    110.00 136.00   1.00    0.60    --  106.49  77.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145110000
_diffrn_orient_matrix_UB_12      -0.0611848000
_diffrn_orient_matrix_UB_13      0.1170013000
_diffrn_orient_matrix_UB_21      -0.0417153000
_diffrn_orient_matrix_UB_22      0.1191591000
_diffrn_orient_matrix_UB_23      0.0586447000
_diffrn_orient_matrix_UB_31      -0.1473612000
_diffrn_orient_matrix_UB_32      -0.0290117000
_diffrn_orient_matrix_UB_33      -0.0050042000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3841
_reflns_number_total             4565
_reflns_odcompleteness_completeness 97.41
_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 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+0.2843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1525
_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
2.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C12(H12), C13(H13), C18(H18), C20(H20), C21(H21), C24(H24),
 C25(H25), C28(H28)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_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
Cl1 Cl 0.71700(6) 0.60402(6) 0.01737(5) 0.0773(2) Uani 1 1 d . . . . .
O1 O 0.14649(13) 0.54767(11) 0.29654(10) 0.0492(3) Uani 1 1 d . . . . .
O2 O 0.27851(15) 0.39534(10) 0.37212(10) 0.0504(3) Uani 1 1 d . . . . .
O3 O 0.29313(16) 0.93339(15) 0.88738(12) 0.0675(4) Uani 1 1 d . . . . .
C1 C 0.39193(17) 0.87982(13) 0.70822(13) 0.0389(4) Uani 1 1 d . . . . .
C2 C 0.26434(16) 0.76990(13) 0.57280(12) 0.0365(4) Uani 1 1 d . . . . .
C3 C 0.17201(17) 0.81319(14) 0.76111(13) 0.0397(4) Uani 1 1 d . . . . .
C4 C 0.16440(17) 0.76294(14) 0.65327(13) 0.0395(4) Uani 1 1 d . . . . .
H4 H 0.0895 0.7233 0.6347 0.047 Uiso 1 1 calc R . . . .
C5 C 0.28536(18) 0.87455(15) 0.78447(13) 0.0419(4) Uani 1 1 d . . . . .
C6 C 0.37664(16) 0.82678(13) 0.60211(13) 0.0371(4) Uani 1 1 d . . . . .
H6 H 0.4449 0.8299 0.5490 0.044 Uiso 1 1 calc R . . . .
C7 C 0.12132(17) 0.73749(14) 0.39656(13) 0.0393(4) Uani 1 1 d . . . . .
C8 C 0.25424(17) 0.71297(13) 0.45612(12) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.3217 0.7465 0.4080 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2038(2) 0.50388(15) 0.53645(14) 0.0464(4) Uani 1 1 d . . . . .
H9A H 0.1101 0.5314 0.5315 0.056 Uiso 1 1 calc R . . . .
H9B H 0.2320 0.5056 0.6152 0.056 Uiso 1 1 calc R . . . .
C10 C 0.28962(17) 0.57828(13) 0.46120(12) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.3826 0.5648 0.4861 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6240(2) 0.92591(19) 0.64356(19) 0.0581(5) Uani 1 1 d . . . . .
H11A H 0.6483 0.8428 0.6322 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.7016 0.9654 0.6649 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.5877 0.9601 0.5744 0.087 Uiso 1 1 calc GR . . . .
C12 C 0.6032(2) 0.4843(2) 0.18595(16) 0.0596(5) Uani 1 1 d . . . . .
H12 H 0.6818 0.4351 0.1868 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4708(2) 0.64961(17) 0.10699(16) 0.0553(5) Uani 1 1 d . . . . .
H13 H 0.4603 0.7116 0.0547 0.066 Uiso 1 1 calc R . . . .
C14 C 0.0572(2) 0.80381(17) 0.84717(15) 0.0503(4) Uani 1 1 d . . . . .
C15 C 0.27555(18) 0.51651(13) 0.34631(13) 0.0403(4) Uani 1 1 d . . . . .
C16 C 0.38358(18) 0.53673(13) 0.26022(12) 0.0390(4) Uani 1 1 d . . . . .
C17 C 0.51938(19) 0.94100(16) 0.73791(16) 0.0480(4) Uani 1 1 d . . . . .
C18 C 0.0412(2) 0.84306(16) 0.41110(16) 0.0527(5) Uani 1 1 d . . . . .
H18 H 0.0684 0.9002 0.4613 0.063 Uiso 1 1 calc R . . . .
C19 C 0.07783(17) 0.65508(15) 0.31986(13) 0.0409(4) Uani 1 1 d . . . . .
C20 C -0.0779(3) 0.8647(2) 0.35252(19) 0.0658(6) Uani 1 1 d . . . . .
H20 H -0.1303 0.9352 0.3643 0.079 Uiso 1 1 calc R . . . .
C21 C 0.5014(2) 0.46450(17) 0.26006(15) 0.0522(5) Uani 1 1 d . . . . .
H21 H 0.5117 0.4014 0.3111 0.063 Uiso 1 1 calc R . . . .
C22 C 0.4875(3) 1.0751(2) 0.7538(3) 0.0772(7) Uani 1 1 d . . . . .
H22A H 0.4481 1.1085 0.6855 0.116 Uiso 1 1 calc GR . . . .
H22B H 0.5684 1.1122 0.7699 0.116 Uiso 1 1 calc GR . . . .
H22C H 0.4262 1.0886 0.8159 0.116 Uiso 1 1 calc GR . . . .
C23 C 0.5879(2) 0.57792(18) 0.11039(14) 0.0512(5) Uani 1 1 d . . . . .
C24 C -0.0411(2) 0.67664(19) 0.26014(15) 0.0530(5) Uani 1 1 d . . . . .
H24 H -0.0682 0.6204 0.2090 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3691(2) 0.62879(16) 0.18175(15) 0.0496(4) Uani 1 1 d . . . . .
H25 H 0.2898 0.6771 0.1795 0.059 Uiso 1 1 calc R . . . .
C26 C -0.0457(3) 0.7215(3) 0.8038(2) 0.0811(8) Uani 1 1 d . . . . .
H26A H -0.0798 0.7501 0.7317 0.122 Uiso 1 1 calc GR . . . .
H26B H -0.1178 0.7204 0.8573 0.122 Uiso 1 1 calc GR . . . .
H26C H -0.0043 0.6425 0.7950 0.122 Uiso 1 1 calc GR . . . .
C27 C -0.0181(2) 0.9266(2) 0.86227(19) 0.0656(6) Uani 1 1 d . . . . .
H27A H 0.0431 0.9829 0.8868 0.098 Uiso 1 1 calc GR . . . .
H27B H -0.0870 0.9214 0.9183 0.098 Uiso 1 1 calc GR . . . .
H27C H -0.0575 0.9523 0.7912 0.098 Uiso 1 1 calc GR . . . .
C28 C -0.1185(2) 0.7813(2) 0.27671(18) 0.0636(6) Uani 1 1 d . . . . .
H28 H -0.1981 0.7958 0.2369 0.076 Uiso 1 1 calc R . . . .
C29 C 0.2297(3) 0.37990(16) 0.48558(17) 0.0595(5) Uani 1 1 d . . . . .
H29A H 0.2954 0.3330 0.5305 0.071 Uiso 1 1 calc R . . . .
H29B H 0.1479 0.3393 0.4841 0.071 Uiso 1 1 calc R . . . .
C30 C 0.5839(2) 0.8845(3) 0.8459(2) 0.0769(7) Uani 1 1 d . . . . .
H30A H 0.5246 0.8987 0.9092 0.115 Uiso 1 1 calc GR . . . .
H30B H 0.6666 0.9192 0.8609 0.115 Uiso 1 1 calc GR . . . .
H30C H 0.6009 0.8003 0.8348 0.115 Uiso 1 1 calc GR . . . .
C31 C 0.1089(3) 0.7559(3) 0.96296(19) 0.0791(7) Uani 1 1 d . . . . .
H31A H 0.1577 0.6801 0.9525 0.119 Uiso 1 1 calc GR . . . .
H31B H 0.0347 0.7469 1.0129 0.119 Uiso 1 1 calc GR . . . .
H31C H 0.1667 0.8108 0.9957 0.119 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
Cl1 C23 1.738(2) . ?
O1 C15 1.442(2) . ?
O1 C19 1.376(2) . ?
O2 C15 1.3969(19) . ?
O2 C29 1.436(2) . ?
O3 C5 1.386(2) . ?
C1 C5 1.401(3) . ?
C1 C6 1.398(2) . ?
C1 C17 1.539(2) . ?
C2 C4 1.386(2) . ?
C2 C6 1.383(2) . ?
C2 C8 1.523(2) . ?
C3 C4 1.394(2) . ?
C3 C5 1.403(3) . ?
C3 C14 1.543(2) . ?
C7 C8 1.515(2) . ?
C7 C18 1.396(2) . ?
C7 C19 1.390(2) . ?
C8 C10 1.534(2) . ?
C9 C10 1.528(2) . ?
C9 C29 1.525(3) . ?
C10 C15 1.533(2) . ?
C11 C17 1.528(3) . ?
C12 C21 1.374(3) . ?
C12 C23 1.378(3) . ?
C13 C23 1.376(3) . ?
C13 C25 1.381(3) . ?
C14 C26 1.528(3) . ?
C14 C27 1.538(3) . ?
C14 C31 1.540(3) . ?
C15 C16 1.513(2) . ?
C16 C21 1.385(3) . ?
C16 C25 1.387(2) . ?
C17 C22 1.533(3) . ?
C17 C30 1.542(3) . ?
C18 C20 1.386(3) . ?
C19 C24 1.391(3) . ?
C20 C28 1.380(3) . ?
C24 C28 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O1 C15 121.01(12) . . ?
C15 O2 C29 109.67(12) . . ?
C5 C1 C17 122.47(14) . . ?
C6 C1 C5 116.40(15) . . ?
C6 C1 C17 121.13(15) . . ?
C4 C2 C6 118.34(13) . . ?
C4 C2 C8 121.36(14) . . ?
C6 C2 C8 120.26(14) . . ?
C4 C3 C14 120.32(15) . . ?
C5 C3 C4 116.80(15) . . ?
C5 C3 C14 122.85(14) . . ?
C2 C4 C3 122.43(15) . . ?
O3 C5 C1 117.92(15) . . ?
O3 C5 C3 119.01(16) . . ?
C3 C5 C1 123.06(14) . . ?
C2 C6 C1 122.80(15) . . ?
C18 C7 C8 122.83(15) . . ?
C19 C7 C8 119.73(14) . . ?
C19 C7 C18 117.38(16) . . ?
C2 C8 C10 111.43(12) . . ?
C7 C8 C2 115.23(13) . . ?
C7 C8 C10 109.48(13) . . ?
C10 C9 C29 102.16(14) . . ?
C9 C10 C8 117.81(14) . . ?
C9 C10 C15 100.70(13) . . ?
C15 C10 C8 113.20(12) . . ?
C23 C12 C21 119.39(18) . . ?
C25 C13 C23 119.49(17) . . ?
C3 C14 C27 109.53(16) . . ?
C26 C14 C3 111.39(14) . . ?
C26 C14 C27 106.0(2) . . ?
C26 C14 C31 108.0(2) . . ?
C31 C14 C3 111.69(17) . . ?
C31 C14 C27 110.05(17) . . ?
O1 C15 C10 111.09(13) . . ?
O1 C15 C16 109.47(13) . . ?
O2 C15 O1 106.18(13) . . ?
O2 C15 C10 104.94(12) . . ?
O2 C15 C16 109.20(13) . . ?
C16 C15 C10 115.47(13) . . ?
C21 C16 C15 120.20(15) . . ?
C21 C16 C25 118.41(17) . . ?
C25 C16 C15 121.37(15) . . ?
C1 C17 C22 110.54(15) . . ?
C1 C17 C30 109.91(17) . . ?
C11 C17 C1 111.85(14) . . ?
C11 C17 C22 106.84(18) . . ?
C11 C17 C30 106.72(17) . . ?
C22 C17 C30 110.88(19) . . ?
C20 C18 C7 121.55(19) . . ?
O1 C19 C7 123.83(15) . . ?
O1 C19 C24 114.80(15) . . ?
C7 C19 C24 121.37(16) . . ?
C28 C20 C18 119.82(18) . . ?
C12 C21 C16 121.24(17) . . ?
C12 C23 Cl1 119.51(16) . . ?
C12 C23 C13 120.62(18) . . ?
C13 C23 Cl1 119.87(15) . . ?
C28 C24 C19 119.98(18) . . ?
C13 C25 C16 120.82(17) . . ?
C24 C28 C20 119.90(19) . . ?
O2 C29 C9 106.91(14) . . ?

_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 7.860
_oxdiff_exptl_absorpt_empirical_full_min 0.473
####################################################################### 
# 
# 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_191206g
_database_code_depnum_ccdc_archive 'CCDC 1974775'
loop_
_audit_author_name
_audit_author_address
Mw
;The Cambridge Crystallographic Date Centre
China
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 O3'
_chemical_formula_sum            'C30 H34 O3'
_chemical_formula_weight         442.57
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.63900(10)
_cell_length_b                   16.4884(2)
_cell_length_c                   17.4298(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3290(10)
_cell_angle_gamma                90
_cell_volume                     2434.38(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14035
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.9440
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23676
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.053
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         3.725
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -56.00   1.00    0.10    --  -48.45 135.00 -27.00   43
  2  ω   -102.00 -65.00   1.00    0.10    --  -48.45-134.00  86.00   37
  3  ω    -81.00 -56.00   1.00    0.10    --  -48.45 134.00 152.00   25
  4  ω   -120.00 -70.00   1.00    0.10    --  -48.45-135.00 -93.00   50
  5  ω     37.00 102.00   1.00    0.10    --   48.45-135.00 -93.00   65
  6  ω     37.00  90.00   1.00    0.10    --   48.45-134.00  86.00   53
  7  ω    -98.00 -46.00   1.00    0.48    --  -86.25 134.00 152.00   52
  8  ω   -136.00-110.00   1.00    0.48    --  -86.25-134.00  86.00   26
  9  ω    -97.00 -54.00   1.00    0.48    --  -86.25 135.00 -27.00   43
 10  ω     80.00 123.00   1.00    0.48    --  106.49-134.00  86.00   43
 11  ω     44.00  90.00   1.00    0.48    --  106.49-135.00 -93.00   46
 12  ω     96.00 121.00   1.00    0.48    --  106.49 135.00 -27.00   25
 13  ω     86.00 147.00   1.00    0.48    --  106.49 134.00 152.00   61
 14  ω     93.00 125.00   1.00    0.48    --  106.49-135.00 -93.00   32
 15  ω   -120.00 -26.00   1.00    0.10    --  -48.45 -77.00-180.00   94
 16  ω    -61.00  25.00   1.00    0.10    --  -48.45  38.00-150.00   86
 17  ω    -94.00 -66.00   1.00    0.48    --  -86.25-135.00 -93.00   28
 18  ω     34.00 120.00   1.00    0.48    --  106.49 -57.00  30.00   86
 19  ω     92.00 178.00   1.00    0.48    --  106.49  57.00 150.00   86
 20  ω     41.00 118.00   1.00    0.48    --  106.49 -57.00-120.00   77
 21  ω     34.00  77.00   1.00    0.48    --  106.49-125.00 120.00   43
 22  ω     34.00 120.00   1.00    0.48    --  106.49 -38.00  60.00   86
 23  ω     92.00 117.00   1.00    0.48    --  106.49-125.00 120.00   25
 24  ω     93.00 169.00   1.00    0.48    --  106.49  38.00  90.00   76
 25  ω     31.00 119.00   1.00    0.48    --  106.49 -19.00  60.00   88
 26  ω     34.00 116.00   1.00    0.48    --  106.49 -38.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284388000
_diffrn_orient_matrix_UB_12      0.0462462000
_diffrn_orient_matrix_UB_13      0.0783043000
_diffrn_orient_matrix_UB_21      0.0166196000
_diffrn_orient_matrix_UB_22      -0.0811718000
_diffrn_orient_matrix_UB_23      0.0446411000
_diffrn_orient_matrix_UB_31      0.1788641000
_diffrn_orient_matrix_UB_32      0.0001905000
_diffrn_orient_matrix_UB_33      0.0013734000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3784
_reflns_number_total             4328
_reflns_odcompleteness_completeness 99.82
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.072
_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)+(0.0562P)²+1.5863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3-H24A
 2 with sigma of 0.01
3.a Riding coordinates:
 C30(H30A,H30B,H30C)
3.b Ternary CH refined with riding coordinates:
 C3(H3A)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C22(H22)
3.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
3.f Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 0.40257(13) 0.45970(7) 0.37878(7) 0.0241(3) Uani 1 1 d . . . . .
O2 O 0.17851(14) 0.48892(7) 0.28354(7) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.22998(16) 0.92623(8) 0.51594(8) 0.0323(3) Uani 1 1 d . . . . .
H3 H 0.1706 0.9174 0.5464 0.039 Uiso 1 1 calc DGR . . . .
C1 C 0.23947(19) 0.48404(10) 0.36544(10) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.2267(2) 0.56630(10) 0.40210(10) 0.0227(4) Uani 1 1 d . . . . .
H2A H 0.2742 0.5642 0.4573 0.027 Uiso 1 1 calc R . . . .
H2B H 0.1163 0.5807 0.3973 0.027 Uiso 1 1 calc R . . . .
C3 C 0.31027(19) 0.63077(10) 0.36163(10) 0.0206(3) Uani 1 1 d . . . . .
H3A H 0.2505 0.6359 0.3079 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4733(2) 0.60030(10) 0.35629(9) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.5888(2) 0.65165(11) 0.33783(10) 0.0251(4) Uani 1 1 d . . . . .
H5 H 0.5686 0.7070 0.3328 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7332(2) 0.62223(11) 0.32675(11) 0.0290(4) Uani 1 1 d . . . . .
H6 H 0.8073 0.6574 0.3129 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7668(2) 0.54011(11) 0.33634(10) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.8639 0.5201 0.3295 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6554(2) 0.48822(10) 0.35610(10) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.6788 0.4335 0.3642 0.029 Uiso 1 1 calc R . . . .
C9 C 0.50899(19) 0.51753(10) 0.36384(9) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.14926(19) 0.41580(10) 0.39279(10) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.1425(2) 0.39298(11) 0.46831(11) 0.0276(4) Uani 1 1 d . . . . .
H11 H 0.1997 0.4208 0.5111 0.033 Uiso 1 1 calc R . . . .
C12 C 0.0477(2) 0.32716(11) 0.47848(11) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.0389 0.3114 0.5287 0.038 Uiso 1 1 calc R . . . .
C13 C -0.0337(2) 0.28503(12) 0.41432(12) 0.0325(4) Uani 1 1 d . . . . .
H13 H -0.0948 0.2405 0.4221 0.039 Uiso 1 1 calc R . . . .
C14 C -0.0256(2) 0.30809(11) 0.33877(11) 0.0291(4) Uani 1 1 d . . . . .
H14 H -0.0809 0.2797 0.2959 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0667(2) 0.37445(10) 0.32875(10) 0.0240(4) Uani 1 1 d . . . . .
C16 C 0.0985(2) 0.41465(11) 0.25600(10) 0.0290(4) Uani 1 1 d . . . . .
H16A H 0.1646 0.3807 0.2303 0.035 Uiso 1 1 calc R . . . .
H16B H 0.0006 0.4258 0.2196 0.035 Uiso 1 1 calc R . . . .
C17 C 0.30120(19) 0.71254(10) 0.40114(9) 0.0198(3) Uani 1 1 d . . . . .
C18 C 0.40061(19) 0.73416(10) 0.47087(10) 0.0208(3) Uani 1 1 d . . . . .
H18 H 0.4832 0.6996 0.4920 0.025 Uiso 1 1 calc R . . . .
C19 C 0.38072(19) 0.80592(10) 0.51030(9) 0.0202(3) Uani 1 1 d . . . . .
C20 C 0.2520(2) 0.85565(10) 0.47705(9) 0.0207(3) Uani 1 1 d . . . . .
C21 C 0.14596(19) 0.83569(10) 0.40766(9) 0.0203(3) Uani 1 1 d . . . . .
C22 C 0.17663(19) 0.76393(10) 0.37091(9) 0.0204(3) Uani 1 1 d . . . . .
H22 H 0.1106 0.7498 0.3240 0.024 Uiso 1 1 calc R . . . .
C23 C 0.49313(19) 0.82946(10) 0.58759(10) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.4032(2) 0.83806(12) 0.65523(10) 0.0286(4) Uani 1 1 d . . . . .
H24A H 0.3202 0.8772 0.6414 0.043 Uiso 1 1 calc DGR . . . .
H24B H 0.4747 0.8557 0.7015 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.3588 0.7866 0.6650 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.6194(2) 0.76464(13) 0.61277(12) 0.0362(5) Uani 1 1 d . . . . .
H25A H 0.5696 0.7137 0.6191 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.6854 0.7802 0.6615 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.6826 0.7593 0.5735 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.5783(2) 0.90929(12) 0.57735(12) 0.0350(5) Uani 1 1 d . . . . .
H26A H 0.6379 0.9031 0.5367 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.6484 0.9229 0.6255 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.5020 0.9518 0.5635 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.0001(2) 0.88774(10) 0.37478(10) 0.0219(4) Uani 1 1 d . . . . .
C28 C -0.0951(2) 0.85162(11) 0.29928(11) 0.0296(4) Uani 1 1 d . . . . .
H28A H -0.0304 0.8494 0.2604 0.044 Uiso 1 1 calc GR . . . .
H28B H -0.1858 0.8849 0.2807 0.044 Uiso 1 1 calc GR . . . .
H28C H -0.1287 0.7978 0.3093 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.0452(2) 0.97461(10) 0.35442(11) 0.0278(4) Uani 1 1 d . . . . .
H29A H 0.0990 1.0013 0.4010 0.042 Uiso 1 1 calc GR . . . .
H29B H -0.0486 1.0043 0.3325 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.1133 0.9722 0.3171 0.042 Uiso 1 1 calc GR . . . .
C30 C -0.1116(2) 0.89012(12) 0.43390(12) 0.0322(4) Uani 1 1 d . . . . .
H30A H -0.0567 0.9125 0.4825 0.048 Uiso 1 1 d R . . . .
H30B H -0.2017 0.9232 0.4134 0.048 Uiso 1 1 d R . . . .
H30C H -0.1460 0.8361 0.4425 0.048 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.439(2) . ?
O1 C9 1.384(2) . ?
O2 C1 1.423(2) . ?
O2 C16 1.441(2) . ?
O3 H3 0.8200 . ?
O3 C20 1.379(2) . ?
C1 C2 1.513(2) . ?
C1 C10 1.499(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.533(2) . ?
C3 H3A 0.9800 . ?
C3 C4 1.516(2) . ?
C3 C17 1.523(2) . ?
C4 C5 1.394(2) . ?
C4 C9 1.400(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C10 C11 1.381(3) . ?
C10 C15 1.381(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(2) . ?
C15 C16 1.503(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.390(2) . ?
C17 C22 1.390(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(2) . ?
C19 C20 1.411(2) . ?
C19 C23 1.547(2) . ?
C20 C21 1.406(2) . ?
C21 C22 1.395(2) . ?
C21 C27 1.539(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.540(2) . ?
C23 C25 1.529(2) . ?
C23 C26 1.536(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.529(2) . ?
C27 C29 1.544(2) . ?
C27 C30 1.545(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9596 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9601 . ?

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
C9 O1 C1 116.28(12) . . ?
C1 O2 C16 110.16(13) . . ?
C20 O3 H3 109.5 . . ?
O1 C1 C2 109.41(13) . . ?
O1 C1 C10 107.03(13) . . ?
O2 C1 O1 109.59(13) . . ?
O2 C1 C2 109.25(13) . . ?
O2 C1 C10 104.38(13) . . ?
C10 C1 C2 116.94(14) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.31(13) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 107.0 . . ?
C4 C3 C2 109.04(13) . . ?
C4 C3 H3A 107.0 . . ?
C4 C3 C17 116.88(13) . . ?
C17 C3 C2 109.58(13) . . ?
C17 C3 H3A 107.0 . . ?
C5 C4 C3 121.94(15) . . ?
C5 C4 C9 117.38(15) . . ?
C9 C4 C3 120.50(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.60(16) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.81(17) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.66(16) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.17(16) . . ?
C9 C8 H8 119.9 . . ?
O1 C9 C4 123.19(15) . . ?
O1 C9 C8 115.53(14) . . ?
C8 C9 C4 121.29(16) . . ?
C11 C10 C1 129.00(15) . . ?
C15 C10 C1 109.38(15) . . ?
C15 C10 C11 121.61(16) . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.02(17) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.41(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.17(17) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.31(17) . . ?
C15 C14 H14 120.8 . . ?
C10 C15 C14 120.46(17) . . ?
C10 C15 C16 108.26(15) . . ?
C14 C15 C16 131.28(16) . . ?
O2 C16 C15 104.41(13) . . ?
O2 C16 H16A 110.9 . . ?
O2 C16 H16B 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C3 123.00(14) . . ?
C22 C17 C3 118.24(14) . . ?
C22 C17 C18 118.33(15) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.23(15) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 116.98(15) . . ?
C18 C19 C23 121.63(14) . . ?
C20 C19 C23 121.39(14) . . ?
O3 C20 C19 117.54(14) . . ?
O3 C20 C21 119.41(15) . . ?
C21 C20 C19 123.04(15) . . ?
C20 C21 C27 122.51(14) . . ?
C22 C21 C20 116.30(15) . . ?
C22 C21 C27 121.16(15) . . ?
C17 C22 C21 123.08(15) . . ?
C17 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C19 111.40(13) . . ?
C25 C23 C19 111.41(14) . . ?
C25 C23 C24 106.46(15) . . ?
C25 C23 C26 107.53(15) . . ?
C26 C23 C19 110.30(14) . . ?
C26 C23 C24 109.59(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C29 112.20(14) . . ?
C21 C27 C30 109.82(14) . . ?
C28 C27 C21 111.45(13) . . ?
C28 C27 C29 106.31(14) . . ?
C28 C27 C30 106.45(15) . . ?
C29 C27 C30 110.42(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_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 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.603
