# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_moz_4_5a
_database_code_depnum_ccdc_archive 'CCDC 2043305'
loop_
_audit_author_name
_audit_author_address
dongmingzhang
;institude of materia medical of Peking Union medical colleage
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_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         'C28 H34 O2'
_chemical_formula_sum            'C28 H34 O2'
_chemical_formula_weight         402.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.27250(10)
_cell_length_b                   9.64240(10)
_cell_length_c                   23.2486(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2730(10)
_cell_angle_gamma                90
_cell_volume                     2302.78(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7710
_cell_measurement_theta_min      3.7880
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (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    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52110
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.803
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -64.00   0.50    1.78    --  -47.95 -49.00  24.00   58
  2  ω   -118.00 -75.00   0.50    1.78    --  -47.95-125.00 -60.00   86
  3  ω   -117.00 -80.00   0.50    1.78    --  -47.95-125.00-180.00   74
  4  ω   -173.00 -84.00   0.50    7.12    -- -101.00 -61.00   0.00  178
  5  ω   -106.00 -50.00   0.50    7.12    -- -101.00  72.00  -1.00  112
  6  ω     19.00  87.00   0.50    1.78    --   47.95-125.00  60.00  136
  7  ω     31.00  65.00   0.50    7.12    --  103.25-119.00 155.00   68
  8  ω     96.00 150.00   0.50    7.12    --  103.25  49.00 172.00  108
  9  ω    103.00 133.00   0.50    7.12    --  103.25  45.00 -60.00   60
 10  ω     43.00 104.00   0.50    7.12    --  103.25 -94.00-180.00  122
 11  ω    -87.00 -62.00   0.50    1.78    --  -47.95-156.00  -1.00   50
 12  ω    -26.00   1.00   0.50    1.78    --   12.00 107.00 161.20   54
 13  ω    -62.00 -37.00   0.50    1.78    --   12.00 171.00-149.83   50
 14  ω    -16.00  12.00   0.50    1.78    --   16.00 101.00  59.07   56
 15  ω     -5.00  20.00   0.50    1.78    --   28.00  99.00  92.73   50
 16  ω     -3.00  22.00   0.50    1.78    --   28.00  95.00-140.79   50
 17  ω     12.00  40.00   0.50    1.78    --   40.00  92.00  15.62   56
 18  ω     13.00  39.00   0.50    1.78    --   40.00  87.00 -71.03   52
 19  ω    -62.00 -37.00   0.50    1.78    --  -47.95  57.00 150.00   50
 20  ω    -62.00 -35.00   0.50    1.78    --  -47.95 -37.00 -30.00   54
 21  ω     25.00  51.00   0.50    1.78    --   47.95  77.00 150.00   52
 22  ω     25.00  51.00   0.50    1.78    --   47.95  77.00 120.00   52
 23  ω     37.00  62.00   0.50    1.78    --   47.95  19.00 150.00   50
 24  ω     36.00  96.00   0.50    1.78    --   47.95  19.00  30.00  120
 25  ω     40.00  92.00   0.50    1.78    --   47.95-119.00 154.00  104
 26  ω     26.00  53.00   0.50    1.78    --   48.00  79.00-145.83   54
 27  ω     30.00  56.00   0.50    1.78    --   52.00  76.00-100.48   52
 28  ω    -70.00 -32.00   0.50    1.78    --  -56.00 -79.00  -2.55   76
 29  ω     34.00  60.00   0.50    1.78    --   56.00  76.00 160.61   52
 30  ω     33.00  61.00   0.50    1.78    --   56.00  79.00-173.86   56
 31  ω    -63.00 -37.00   0.50    1.78    --  -60.00 -78.00 175.89   52
 32  ω    -66.00 -36.00   0.50    1.78    --  -60.00 -80.00 -35.52   60
 33  ω    -65.00 -39.00   0.50    1.78    --  -60.00 -75.00  67.98   52
 34  ω     40.00  66.00   0.50    1.78    --   60.00  71.00  81.28   52
 35  ω     41.00  69.00   0.50    1.78    --   60.00  72.00 -77.96   56
 36  ω     37.00  69.00   0.50    1.78    --   60.00  77.00-103.01   64
 37  ω    100.00 125.00   0.50    1.78    --   60.00  71.00  81.28   50
 38  ω    -86.00 -41.00   0.50    1.78    --  -64.00 -76.00 -73.69   90
 39  ω    -69.00 -43.00   0.50    1.78    --  -64.00 -74.00  44.43   52
 40  ω    -71.00 -45.00   0.50    1.78    --  -64.00 -68.00 -73.39   52
 41  ω    -67.00 -42.00   0.50    1.78    --  -64.00 -74.00  51.33   50
 42  ω    -71.00 -45.00   0.50    1.78    --  -68.00 -76.00 118.12   52
 43  ω    -81.00 -48.00   0.50    1.78    --  -68.00 -70.00  -5.43   66
 44  ω    -71.00 -45.00   0.50    1.78    --  -68.00 -76.00-164.93   52
 45  ω    -71.00 -45.00   0.50    1.78    --  -68.00 -77.00-149.06   52
 46  ω   -133.00-107.00   0.50    1.78    --  -68.00 -76.00-164.93   52
 47  ω    -77.00 -49.00   0.50    1.78    --  -72.00 -76.00 -91.09   56
 48  ω    -74.00 -49.00   0.50    1.78    --  -72.00 -76.00 147.68   50
 49  ω    -80.00 -54.00   0.50    1.78    --  -72.00 -68.00-128.76   52
 50  ω    -73.00 -48.00   0.50    1.78    --  -72.00 -79.00 172.07   50
 51  ω    -83.00 -57.00   0.50    7.12    --  -76.00 -68.00  92.41   52
 52  ω    -92.00 -58.00   0.50    7.12    --  -76.00 -67.00 131.97   68
 53  ω    -90.00 -62.00   0.50    7.12    --  -80.00 -66.00 -44.01   56
 54  ω    -82.00 -56.00   0.50    7.12    --  -80.00 -80.00  53.92   52
 55  ω    -84.00 -58.00   0.50    7.12    --  -80.00 -74.00  -7.47   52
 56  ω    -82.00 -57.00   0.50    7.12    --  -80.00 -76.00 -60.04   50
 57  ω    -84.00 -58.00   0.50    7.12    --  -80.00 -74.00  92.25   52
 58  ω    -86.00 -60.00   0.50    7.12    --  -80.00 -71.00-153.08   52
 59  ω    -89.00 -63.00   0.50    7.12    --  -80.00 -64.00-179.56   52
 60  ω    -81.00 -56.00   0.50    7.12    --  -80.00 -80.00  88.93   50
 61  ω   -138.00-112.00   0.50    7.12    --  -80.00 -80.00  88.93   52
 62  ω    -88.00 -62.00   0.50    7.12    --  -84.00 -75.00  38.25   52
 63  ω    -88.00 -62.00   0.50    7.12    --  -84.00 -76.00-125.46   52
 64  ω    -87.00 -61.00   0.50    7.12    --  -84.00 -76.00  78.33   52
 65  ω    -87.00 -62.00   0.50    7.12    --  -84.00 -74.00-176.88   50
 66  ω    -96.00 -70.00   0.50    7.12    --  -88.00 -64.00 145.84   52
 67  ω    -99.00 -70.00   0.50    7.12    --  -88.00 -66.00 -33.62   58
 68  ω   -154.00-115.00   0.50    7.12    --  -88.00 -66.00 -33.62   78
 69  ω   -107.00 -70.00   0.50    7.12    --  -88.00 -65.00-162.77   74
 70  ω   -113.00 -66.00   0.50    7.12    --  -88.00 -74.00-106.90   94
 71  ω   -154.00-120.00   0.50    7.12    --  -88.00 -74.00-106.90   68
 72  ω    -93.00 -67.00   0.50    7.12    --  -88.00 -74.00-175.54   52
 73  ω   -138.00 -67.00   0.50    7.12    --  -88.00 -75.00-130.86  142
 74  ω    -97.00 -68.00   0.50    7.12    --  -88.00 -74.00  31.29   58
 75  ω    -91.00 -64.00   0.50    7.12    --  -88.00 -79.00  22.99   54
 76  ω    -96.00 -70.00   0.50    7.12    --  -88.00 -64.00-104.27   52
 77  ω   -160.00-134.00   0.50    7.12    --  -88.00 -64.00-104.27   52
 78  ω    -94.00 -69.00   0.50    7.12    --  -88.00 -72.00 -77.08   50
 79  ω   -161.00-118.00   0.50    7.12    --  -88.00 -73.00  92.15   86
 80  ω   -157.00-127.00   0.50    7.12    --  -88.00 -65.00-162.77   60
 81  ω    -98.00 -71.00   0.50    7.12    --  -88.00 -64.00 103.69   54
 82  ω   -157.00-131.00   0.50    7.12    --  -88.00 -64.00 103.69   52
 83  ω    -93.00 -67.00   0.50    7.12    --  -88.00 -73.00  92.15   52
 84  ω    -98.00 -72.00   0.50    7.12    --  -92.00 -74.00 -63.39   52
 85  ω   -160.00-101.00   0.50    7.12    --  -92.00 -74.00 -63.39  118
 86  ω    -97.00 -71.00   0.50    7.12    --  -92.00 -74.00  50.08   52
 87  ω   -165.00-128.00   0.50    7.12    --  -92.00 -74.00  50.08   74
 88  ω   -165.00 -71.00   0.50    7.12    --  -92.00 -73.00 -38.75  188
 89  ω   -114.00 -73.00   0.50    7.12    --  -92.00 -67.00  80.50   82
 90  ω   -159.00-122.00   0.50    7.12    --  -92.00 -67.00  80.50   74
 91  ω   -100.00 -74.00   0.50    7.12    --  -92.00 -65.00 137.89   52
 92  ω   -164.00-117.00   0.50    7.12    --  -92.00 -65.00 137.89   94
 93  ω   -116.00 -78.00   0.50    7.12    --  -96.00 -65.00 126.79   76
 94  ω   -161.00-122.00   0.50    7.12    --  -96.00 -65.00 126.79   78
 95  ω   -104.00 -78.00   0.50    7.12    --  -96.00 -67.00 172.04   52
 96  ω   -166.00-139.00   0.50    7.12    --  -96.00 -67.00 172.04   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236916000
_diffrn_orient_matrix_UB_12      -0.0122177000
_diffrn_orient_matrix_UB_13      0.0627614000
_diffrn_orient_matrix_UB_21      -0.0556915000
_diffrn_orient_matrix_UB_22      0.0960180000
_diffrn_orient_matrix_UB_23      0.0194012000
_diffrn_orient_matrix_UB_31      -0.0443179000
_diffrn_orient_matrix_UB_32      -0.1270637000
_diffrn_orient_matrix_UB_33      0.0086382000
_diffrn_oxdiff_digest_frames     
;
01a2e0699a44a8b63ecbeb378f1bb81f1001012768c
;
_diffrn_oxdiff_digest_hkl        
;
01dbe977a68c590be42fbfd10fc9aaba70358e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                7842
_reflns_number_total             8309
_reflns_odcompleteness_completeness 99.86
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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         0.286
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 3298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.059
_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)+(0.0612P)²+0.3721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1063
_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. Uiso/Uaniso restraints and constraints
C8AA \\sim C8AB: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
C9AA \\sim C9AB: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
C7AB \\sim C7AA: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
3. Others
 Fixed Sof: C8AA(0.5) H8AA(0.5) C7AA(0.5) H7Aa(0.5) H7Ab(0.5) C9AB(0.5)
 H9Aa(0.5) H9Ab(0.5) C7AB(0.5) H7Ac(0.5) H7Ad(0.5) C9AA(0.5) H9Ac(0.5)
 H9Ad(0.5) C8AB(0.5) H8AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C12B(H12B), C16B(H16B), C16A(H16A), C12A(H12A), C13B(H13B), C13A(H13A)
4.b Secondary CH2 refined with riding coordinates:
 C15A(H15a,H15b), C11B(H11c,H11d), C15B(H15c,H15d), C14B(H14c,H14d), C7B(H7Ba,
 H7Bb), C14A(H14a,H14b), C11A(H11a,H11b), C7'B(H7'c,H7'd), C7'A(H7'a,H7'b),
 C7AA(H7Aa,H7Ab), C7AB(H7Ac,H7Ad)
4.c Aromatic/amide H refined with riding coordinates:
 C2B(H2Ba), C6'B(H6'B), C2'B(H2'B), C5B(H5B), C8B(H8B), C6B(H6B), C5'A(H5'A),
 C2'A(H2'A), C6'A(H6'A), C6A(H6A), C8'A(H8'A), C2A(H2Aa), C8'B(H8'B),
 C8AA(H8AA), C8AB(H8AB)
4.d X=CH2 refined with riding coordinates:
 C9B(H9Ba,H9Bb), C9'A(H9'a,H9'b), C9'B(H9'c,H9'd), C9AB(H9Aa,H9Ab), C9AA(H9Ac,
 H9Ad)
4.e Idealised Me refined as rotating group:
 C19B(H19d,H19e,H19f), C19A(H19a,H19b,H19c), C18B(H18d,H18e,H18f), C17A(H17a,
 H17b,H17c), C17B(H17d,H17e,H17f), C18A(H18a,H18b,H18c)
4.f Idealised tetrahedral OH refined as rotating group:
 O2B(H2B), O2A(H2A)
;
_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
O1B O 0.76306(14) 0.61369(18) 0.49518(7) 0.0285(4) Uani 1 1 d . . . . .
O2B O 0.64733(16) 0.8483(2) 0.46130(8) 0.0353(4) Uani 1 1 d . . . . .
H2B H 0.6652 0.7776 0.4809 0.053 Uiso 1 1 calc GR . . . .
C3'B C 0.6553(2) 0.3988(3) 0.46843(10) 0.0276(5) Uani 1 1 d . . . . .
C5'B C 0.6957(2) 0.5828(3) 0.39848(10) 0.0289(5) Uani 1 1 d . . . . .
C4B C 0.7163(2) 0.8452(3) 0.41093(11) 0.0310(5) Uani 1 1 d . . . . .
C12B C 0.6694(2) 0.3426(3) 0.52873(10) 0.0267(5) Uani 1 1 d . . . . .
H12B H 0.5920 0.2836 0.5377 0.032 Uiso 1 1 calc R . . . .
C1B C 0.8606(2) 0.8611(3) 0.30938(11) 0.0342(6) Uani 1 1 d . . . . .
C3B C 0.7448(2) 0.7223(3) 0.38125(10) 0.0289(5) Uani 1 1 d . . . . .
C2B C 0.8183(2) 0.7342(3) 0.33087(10) 0.0309(5) Uani 1 1 d . . . . .
H2BA H 0.8402 0.6521 0.3105 0.037 Uiso 1 1 calc R . . . .
C6'B C 0.6384(2) 0.4979(3) 0.35657(11) 0.0333(6) Uani 1 1 d . . . . .
H6'B H 0.6333 0.5307 0.3181 0.040 Uiso 1 1 calc R . . . .
C4'B C 0.7034(2) 0.5292(3) 0.45455(10) 0.0271(5) Uani 1 1 d . . . . .
C10B C 0.7849(2) 0.5591(3) 0.55381(10) 0.0285(5) Uani 1 1 d . . . . .
C11B C 0.6726(2) 0.4648(3) 0.56992(10) 0.0286(5) Uani 1 1 d . . . . .
H11C H 0.5895 0.5165 0.5676 0.034 Uiso 1 1 calc R . . . .
H11D H 0.6841 0.4312 0.6099 0.034 Uiso 1 1 calc R . . . .
C15B C 0.9137(2) 0.4801(3) 0.55474(11) 0.0338(6) Uani 1 1 d . . . . .
H15C H 0.9364 0.4580 0.5951 0.041 Uiso 1 1 calc R . . . .
H15D H 0.9829 0.5413 0.5395 0.041 Uiso 1 1 calc R . . . .
C2'B C 0.5975(2) 0.3204(3) 0.42495(10) 0.0305(5) Uani 1 1 d . . . . .
H2'B H 0.5631 0.2317 0.4341 0.037 Uiso 1 1 calc R . . . .
C5B C 0.7548(2) 0.9729(3) 0.38905(11) 0.0347(6) Uani 1 1 d . . . . .
H5B H 0.7323 1.0557 0.4088 0.042 Uiso 1 1 calc R . . . .
C1'B C 0.5887(2) 0.3672(3) 0.36919(11) 0.0349(6) Uani 1 1 d . . . . .
C14B C 0.9123(2) 0.3456(3) 0.51993(11) 0.0327(5) Uani 1 1 d . . . . .
H14C H 0.9933 0.2933 0.5279 0.039 Uiso 1 1 calc R . . . .
H14D H 0.9106 0.3684 0.4784 0.039 Uiso 1 1 calc R . . . .
C16B C 0.8087(2) 0.1797(3) 0.59269(11) 0.0327(6) Uani 1 1 d . . . . .
H16B H 0.8362 0.2503 0.6218 0.039 Uiso 1 1 calc R . . . .
C8B C 1.0428(3) 0.7587(3) 0.25053(11) 0.0359(6) Uani 1 1 d . . . . .
H8B H 1.0987 0.7426 0.2825 0.043 Uiso 1 1 calc R . . . .
C6B C 0.8257(2) 0.9801(3) 0.33871(11) 0.0352(6) Uani 1 1 d . . . . .
H6B H 0.8509 1.0681 0.3241 0.042 Uiso 1 1 calc R . . . .
C13B C 0.7942(2) 0.2532(3) 0.53415(11) 0.0291(5) Uani 1 1 d . . . . .
H13B H 0.7892 0.1795 0.5039 0.035 Uiso 1 1 calc R . . . .
C19B C 0.7935(3) 0.6879(3) 0.59063(11) 0.0379(6) Uani 1 1 d . . . . .
H19D H 0.8664 0.7453 0.5777 0.057 Uiso 1 1 calc GR . . . .
H19E H 0.8073 0.6612 0.6309 0.057 Uiso 1 1 calc GR . . . .
H19F H 0.7123 0.7406 0.5872 0.057 Uiso 1 1 calc GR . . . .
C7B C 0.9426(3) 0.8695(3) 0.25558(12) 0.0395(6) Uani 1 1 d . . . . .
H7BA H 0.8843 0.8647 0.2216 0.047 Uiso 1 1 calc R . . . .
H7BB H 0.9868 0.9607 0.2548 0.047 Uiso 1 1 calc R . . . .
C18B C 0.6816(3) 0.1138(3) 0.61328(12) 0.0414(7) Uani 1 1 d . . . . .
H18D H 0.6178 0.1868 0.6213 0.062 Uiso 1 1 calc GR . . . .
H18E H 0.6982 0.0604 0.6484 0.062 Uiso 1 1 calc GR . . . .
H18F H 0.6474 0.0521 0.5833 0.062 Uiso 1 1 calc GR . . . .
C17B C 0.9138(3) 0.0689(3) 0.58993(15) 0.0449(7) Uani 1 1 d . . . . .
H17D H 0.8881 -0.0027 0.5622 0.067 Uiso 1 1 calc GR . . . .
H17E H 0.9251 0.0268 0.6280 0.067 Uiso 1 1 calc GR . . . .
H17F H 0.9960 0.1110 0.5778 0.067 Uiso 1 1 calc GR . . . .
C7'B C 0.5199(3) 0.2813(3) 0.32337(11) 0.0454(7) Uani 1 1 d . . . . .
H7'C H 0.5192 0.1832 0.3360 0.054 Uiso 1 1 calc R . . . .
H7'D H 0.4283 0.3126 0.3207 0.054 Uiso 1 1 calc R . . . .
C8'B C 0.5776(4) 0.2883(4) 0.26581(14) 0.0629(10) Uani 1 1 d . . . . .
H8'B H 0.6670 0.2643 0.2629 0.075 Uiso 1 1 calc R . . . .
C9B C 1.0584(3) 0.6822(4) 0.20466(14) 0.0529(8) Uani 1 1 d . . . . .
H9BA H 1.0040 0.6959 0.1720 0.064 Uiso 1 1 calc R . . . .
H9BB H 1.1241 0.6129 0.2040 0.064 Uiso 1 1 calc R . . . .
C9'B C 0.5182(5) 0.3245(5) 0.21793(14) 0.0821(15) Uani 1 1 d . . . . .
H9'C H 0.4287 0.3494 0.2185 0.098 Uiso 1 1 calc R . . . .
H9'D H 0.5646 0.3256 0.1827 0.098 Uiso 1 1 calc 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
O1B C4'B 1.388(3) . ?
O1B C10B 1.477(3) . ?
O2B H2B 0.8400 . ?
O2B C4B 1.372(3) . ?
C3'B C12B 1.509(3) . ?
C3'B C4'B 1.390(4) . ?
C3'B C2'B 1.393(3) . ?
C5'B C3B 1.492(4) . ?
C5'B C6'B 1.400(3) . ?
C5'B C4'B 1.404(3) . ?
C4B C3B 1.403(4) . ?
C4B C5B 1.390(4) . ?
C12B H12B 1.0000 . ?
C12B C11B 1.519(3) . ?
C12B C13B 1.550(3) . ?
C1B C2B 1.393(4) . ?
C1B C6B 1.383(4) . ?
C1B C7B 1.514(4) . ?
C3B C2B 1.401(3) . ?
C2B H2BA 0.9500 . ?
C6'B H6'B 0.9500 . ?
C6'B C1'B 1.392(4) . ?
C10B C11B 1.517(3) . ?
C10B C15B 1.527(3) . ?
C10B C19B 1.510(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C14B 1.529(4) . ?
C2'B H2'B 0.9500 . ?
C2'B C1'B 1.375(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.383(4) . ?
C1'B C7'B 1.521(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C13B 1.542(3) . ?
C16B H16B 1.0000 . ?
C16B C13B 1.541(4) . ?
C16B C18B 1.531(4) . ?
C16B C17B 1.520(4) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.488(4) . ?
C8B C9B 1.307(4) . ?
C6B H6B 0.9500 . ?
C13B H13B 1.0000 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C7'B H7'C 0.9900 . ?
C7'B H7'D 0.9900 . ?
C7'B C8'B 1.468(4) . ?
C8'B H8'B 0.9500 . ?
C8'B C9'B 1.314(5) . ?
C9B H9BA 0.9500 . ?
C9B H9BB 0.9500 . ?
C9'B H9'C 0.9500 . ?
C9'B H9'D 0.9500 . ?

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
C4'B O1B C10B 118.92(19) . . ?
C4B O2B H2B 109.5 . . ?
C4'B C3'B C12B 120.5(2) . . ?
C4'B C3'B C2'B 118.2(2) . . ?
C2'B C3'B C12B 121.2(2) . . ?
C6'B C5'B C3B 118.8(2) . . ?
C6'B C5'B C4'B 116.9(2) . . ?
C4'B C5'B C3B 124.3(2) . . ?
O2B C4B C3B 123.2(2) . . ?
O2B C4B C5B 116.2(2) . . ?
C5B C4B C3B 120.5(2) . . ?
C3'B C12B H12B 109.0 . . ?
C3'B C12B C11B 108.0(2) . . ?
C3'B C12B C13B 110.53(18) . . ?
C11B C12B H12B 109.0 . . ?
C11B C12B C13B 111.38(18) . . ?
C13B C12B H12B 109.0 . . ?
C2B C1B C7B 121.3(3) . . ?
C6B C1B C2B 118.1(2) . . ?
C6B C1B C7B 120.6(3) . . ?
C4B C3B C5'B 123.9(2) . . ?
C2B C3B C5'B 118.8(2) . . ?
C2B C3B C4B 117.2(2) . . ?
C1B C2B C3B 122.8(2) . . ?
C1B C2B H2BA 118.6 . . ?
C3B C2B H2BA 118.6 . . ?
C5'B C6'B H6'B 118.8 . . ?
C1'B C6'B C5'B 122.4(2) . . ?
C1'B C6'B H6'B 118.8 . . ?
O1B C4'B C3'B 122.0(2) . . ?
O1B C4'B C5'B 116.0(2) . . ?
C3'B C4'B C5'B 122.0(2) . . ?
O1B C10B C11B 109.22(18) . . ?
O1B C10B C15B 108.56(19) . . ?
O1B C10B C19B 103.8(2) . . ?
C11B C10B C15B 110.9(2) . . ?
C19B C10B C11B 113.3(2) . . ?
C19B C10B C15B 110.7(2) . . ?
C12B C11B H11C 109.9 . . ?
C12B C11B H11D 109.9 . . ?
C10B C11B C12B 108.91(19) . . ?
C10B C11B H11C 109.9 . . ?
C10B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C10B C15B H15C 108.7 . . ?
C10B C15B H15D 108.7 . . ?
C10B C15B C14B 114.17(19) . . ?
H15C C15B H15D 107.6 . . ?
C14B C15B H15C 108.7 . . ?
C14B C15B H15D 108.7 . . ?
C3'B C2'B H2'B 118.9 . . ?
C1'B C2'B C3'B 122.1(2) . . ?
C1'B C2'B H2'B 118.9 . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.4(3) . . ?
C6B C5B H5B 119.8 . . ?
C6'B C1'B C7'B 121.0(2) . . ?
C2'B C1'B C6'B 118.2(2) . . ?
C2'B C1'B C7'B 120.7(2) . . ?
C15B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C15B C14B C13B 112.5(2) . . ?
H14C C14B H14D 107.8 . . ?
C13B C14B H14C 109.1 . . ?
C13B C14B H14D 109.1 . . ?
C13B C16B H16B 108.0 . . ?
C18B C16B H16B 108.0 . . ?
C18B C16B C13B 112.8(2) . . ?
C17B C16B H16B 108.0 . . ?
C17B C16B C13B 110.6(2) . . ?
C17B C16B C18B 109.2(2) . . ?
C7B C8B H8B 118.1 . . ?
C9B C8B H8B 118.1 . . ?
C9B C8B C7B 123.8(3) . . ?
C1B C6B C5B 120.9(3) . . ?
C1B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C12B C13B H13B 107.3 . . ?
C14B C13B C12B 108.2(2) . . ?
C14B C13B H13B 107.3 . . ?
C16B C13B C12B 113.8(2) . . ?
C16B C13B C14B 112.5(2) . . ?
C16B C13B H13B 107.3 . . ?
C10B C19B H19D 109.5 . . ?
C10B C19B H19E 109.5 . . ?
C10B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C1B C7B H7BA 108.6 . . ?
C1B C7B H7BB 108.6 . . ?
C8B C7B C1B 114.5(2) . . ?
C8B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
H7BA C7B H7BB 107.6 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1'B C7'B H7'C 108.5 . . ?
C1'B C7'B H7'D 108.5 . . ?
H7'C C7'B H7'D 107.5 . . ?
C8'B C7'B C1'B 115.2(2) . . ?
C8'B C7'B H7'C 108.5 . . ?
C8'B C7'B H7'D 108.5 . . ?
C7'B C8'B H8'B 116.7 . . ?
C9'B C8'B C7'B 126.6(4) . . ?
C9'B C8'B H8'B 116.7 . . ?
C8B C9B H9BA 120.0 . . ?
C8B C9B H9BB 120.0 . . ?
H9BA C9B H9BB 120.0 . . ?
C8'B C9'B H9'C 120.0 . . ?
C8'B C9'B H9'D 120.0 . . ?
H9'C C9'B H9'D 120.0 . . ?

_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 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.634
