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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200101
_database_code_depnum_ccdc_archive 'CCDC 2116523'
loop_
_audit_author_name
_audit_author_address
a
;chongqing
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2020-01-03
_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         'C31 H30 O2'
_chemical_formula_sum            'C31 H30 O2'
_chemical_formula_weight         434.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40O2N1
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8263(3)
_cell_length_b                   21.7654(4)
_cell_length_c                   11.6633(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.279(4)
_cell_angle_gamma                90
_cell_volume                     2442.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6500
_cell_measurement_theta_min      4.0530
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.062
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -58.00   1.00    1.00    --  -33.50 178.00-180.00   31
  2  ω    -88.00  -5.00   1.00    1.00    --  -33.50 -77.00-150.00   83
  3  ω    -34.00  69.00   1.00    1.00    --   36.47 -19.00  60.00  103
  4  ω     71.00 107.00   1.00    1.00    --   36.47 178.00 150.00   36
  5  ω     24.00 103.00   1.00    1.00    --   36.47  57.00  30.00   79
  6  ω     64.00  98.00   1.00    1.00    --   36.47  37.00 150.00   34
  7  ω    -22.00  13.00   1.00    1.00    --   36.47 -77.00 -90.00   35
  8  ω     64.00 100.00   1.00    1.00    --   36.47  57.00-120.00   36
  9  ω     57.00 109.00   1.00    1.00    --   36.47 178.00  60.00   52
 10  ω    -28.00   9.00   1.00    1.00    --   36.47 -57.00-150.00   37
 11  ω    -31.00   4.00   1.00    1.00    --   36.47 -77.00-180.00   35
 12  ω     -4.00  64.00   1.00    1.00    --   36.47 -99.00 -90.00   68
 13  ω     59.00 102.00   1.00    1.00    --   36.47 178.00-150.00   43
 14  ω     14.00  46.00   1.00    1.00    --   36.47  37.00 150.00   32
 15  ω     74.00 100.00   1.00    1.00    --   36.47 178.00-180.00   26
 16  ω     37.00  63.00   1.00    1.00    --   36.47 -77.00 -90.00   26
 17  ω     14.00  50.00   1.00    1.00    --   36.47 -77.00-180.00   36
 18  ω     89.00 135.00   1.00    6.00    --  108.00  30.00 120.00   46
 19  ω     91.00 136.00   1.00    6.00    --  108.00  61.00-150.00   45
 20  ω     49.00 107.00   1.00    6.00    --  108.00 -94.00  90.00   58
 21  ω     45.00 109.00   1.00    6.00    --  108.00 -94.00-162.00   64
 22  ω     89.00 178.00   1.00    6.00    --  108.00  45.00 -60.00   89
 23  ω     67.00 154.00   1.00    6.00    --  108.00  15.00  60.00   87
 24  ω     43.00 134.00   1.00    6.00    --  108.00 -30.00-180.00   91
 25  ω     84.00 110.00   1.00    6.00    --  108.00-111.00 -60.00   26
 26  ω     90.00 151.00   1.00    6.00    --  108.00  61.00  60.00   61
 27  ω    101.00 150.00   1.00    6.00    --  108.00 111.00 -30.00   49
 28  ω    142.00 168.00   1.00    6.00    --  108.00  61.00-150.00   26
 29  ω    112.00 170.00   1.00    6.00    --  108.00 111.00   0.00   58
 30  ω     46.00 119.00   1.00    6.00    --  108.00 -61.00-120.00   73
 31  ω     40.00  70.00   1.00    6.00    --  108.00 -61.00  30.00   30
 32  ω    148.00 176.00   1.00    6.00    --  108.00  30.00 120.00   28
 33  ω     53.00 109.00   1.00    6.00    --  108.00-111.00  30.00   56
 34  ω    121.00 175.00   1.00    6.00    --  108.00  61.00-180.00   54
 35  ω     89.00 116.00   1.00    6.00    --  108.00  61.00-180.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670055000
_diffrn_orient_matrix_UB_12      0.0203430000
_diffrn_orient_matrix_UB_13      0.1422399000
_diffrn_orient_matrix_UB_21      0.0369388000
_diffrn_orient_matrix_UB_22      0.0625724000
_diffrn_orient_matrix_UB_23      -0.0380419000
_diffrn_orient_matrix_UB_31      -0.1406335000
_diffrn_orient_matrix_UB_32      0.0261711000
_diffrn_orient_matrix_UB_33      -0.0197313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3487
_reflns_number_total             4339
_reflns_odcompleteness_completeness 99.73
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.060
_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)+(0.0672P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.14810(13) 0.55940(5) 0.62679(12) 0.0515(3) Uani 1 1 d . . . . .
O2 O 0.27218(14) 0.20712(6) 0.55934(18) 0.0732(5) Uani 1 1 d . . . . .
C1 C -0.0007(2) 0.43781(8) 0.7416(2) 0.0546(4) Uani 1 1 d . . . . .
H1 H 0.0193 0.3985 0.7767 0.065 Uiso 1 1 calc R . . . .
C2 C -0.1188(2) 0.46697(10) 0.7292(2) 0.0689(6) Uani 1 1 d . . . . .
H2 H -0.1776 0.4474 0.7558 0.083 Uiso 1 1 calc R . . . .
C3 C -0.1506(2) 0.52556(10) 0.6770(2) 0.0705(6) Uani 1 1 d . . . . .
H3 H -0.2325 0.5445 0.6653 0.085 Uiso 1 1 calc R . . . .
C4 C -0.0614(2) 0.55560(9) 0.64247(19) 0.0585(5) Uani 1 1 d . . . . .
H4 H -0.0812 0.5953 0.6093 0.070 Uiso 1 1 calc R . . . .
C5 C 0.05853(18) 0.52624(7) 0.65748(16) 0.0455(4) Uani 1 1 d . . . . .
C6 C 0.08963(17) 0.46589(7) 0.70279(16) 0.0433(4) Uani 1 1 d . . . . .
C7 C 0.21644(16) 0.43925(7) 0.70622(15) 0.0399(3) Uani 1 1 d . . . . .
C8 C 0.32743(17) 0.48559(6) 0.74379(15) 0.0399(3) Uani 1 1 d . . . . .
C9 C 0.28635(17) 0.54371(7) 0.69421(16) 0.0442(4) Uani 1 1 d . . . . .
C10 C 0.3817(2) 0.59032(7) 0.70756(19) 0.0551(5) Uani 1 1 d . . . . .
H10 H 0.3507 0.6280 0.6669 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5193(2) 0.57970(8) 0.7804(2) 0.0570(5) Uani 1 1 d . . . . .
H11 H 0.5827 0.6101 0.7875 0.068 Uiso 1 1 calc R . . . .
C12 C 0.56858(18) 0.52338(8) 0.84592(17) 0.0477(4) Uani 1 1 d . . . . .
C13 C 0.47184(17) 0.47578(7) 0.83026(16) 0.0421(4) Uani 1 1 d . . . . .
C14 C 0.52314(19) 0.42205(8) 0.90564(17) 0.0491(4) Uani 1 1 d . . . . .
H14 H 0.4617 0.3908 0.8993 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6615(2) 0.41524(9) 0.98765(19) 0.0583(5) Uani 1 1 d . . . . .
H15 H 0.6927 0.3797 1.0369 0.070 Uiso 1 1 calc R . . . .
C16 C 0.7569(2) 0.46105(10) 0.9985(2) 0.0625(5) Uani 1 1 d . . . . .
H16 H 0.8513 0.4552 1.0519 0.075 Uiso 1 1 calc R . . . .
C17 C 0.71120(19) 0.51401(9) 0.9308(2) 0.0582(5) Uani 1 1 d . . . . .
H17 H 0.7748 0.5448 0.9404 0.070 Uiso 1 1 calc R . . . .
C18 C 0.22498(16) 0.38141(7) 0.66214(15) 0.0399(3) Uani 1 1 d . . . . .
C19 C 0.11360(15) 0.33699(7) 0.62117(15) 0.0396(3) Uani 1 1 d . . . . .
H19 H 0.0314 0.3486 0.6221 0.047 Uiso 1 1 calc R . . . .
C20 C 0.12245(15) 0.27985(6) 0.58186(15) 0.0371(3) Uani 1 1 d . . . . .
C21 C 0.25272(16) 0.26080(7) 0.57899(17) 0.0430(4) Uani 1 1 d . . . . .
C22 C 0.35682(15) 0.30914(7) 0.59720(15) 0.0386(3) Uani 1 1 d . . . . .
C23 C 0.34146(16) 0.36451(7) 0.64033(15) 0.0395(3) Uani 1 1 d . . . . .
H23 H 0.4103 0.3938 0.6572 0.047 Uiso 1 1 calc R . . . .
C24 C 0.00345(16) 0.23348(7) 0.54054(17) 0.0455(4) Uani 1 1 d . . . . .
C25 C -0.12708(17) 0.26273(9) 0.5367(2) 0.0559(5) Uani 1 1 d . . . . .
H25A H -0.1078 0.2758 0.6219 0.084 Uiso 1 1 calc GR . . . .
H25B H -0.2011 0.2331 0.5061 0.084 Uiso 1 1 calc GR . . . .
H25C H -0.1542 0.2975 0.4798 0.084 Uiso 1 1 calc GR . . . .
C26 C 0.0466(2) 0.18014(10) 0.6370(3) 0.0832(8) Uani 1 1 d . . . . .
H26A H 0.1237 0.1587 0.6362 0.125 Uiso 1 1 calc GR . . . .
H26B H -0.0302 0.1524 0.6133 0.125 Uiso 1 1 calc GR . . . .
H26C H 0.0732 0.1959 0.7220 0.125 Uiso 1 1 calc GR . . . .
C27 C -0.0369(2) 0.21057(13) 0.4042(3) 0.0859(8) Uani 1 1 d . . . . .
H27A H -0.0687 0.2445 0.3451 0.129 Uiso 1 1 calc GR . . . .
H27B H -0.1099 0.1807 0.3798 0.129 Uiso 1 1 calc GR . . . .
H27C H 0.0424 0.1921 0.4018 0.129 Uiso 1 1 calc GR . . . .
C28 C 0.47824(17) 0.29417(8) 0.56865(17) 0.0454(4) Uani 1 1 d . . . . .
C29 C 0.4233(2) 0.27309(13) 0.4288(2) 0.0793(7) Uani 1 1 d . . . . .
H29A H 0.3719 0.2356 0.4162 0.119 Uiso 1 1 calc GR . . . .
H29B H 0.4999 0.2662 0.4103 0.119 Uiso 1 1 calc GR . . . .
H29C H 0.3636 0.3042 0.3721 0.119 Uiso 1 1 calc GR . . . .
C30 C 0.5695(2) 0.24405(11) 0.6597(2) 0.0704(6) Uani 1 1 d . . . . .
H30A H 0.5983 0.2563 0.7474 0.106 Uiso 1 1 calc GR . . . .
H30B H 0.6499 0.2379 0.6466 0.106 Uiso 1 1 calc GR . . . .
H30C H 0.5176 0.2065 0.6425 0.106 Uiso 1 1 calc GR . . . .
C31 C 0.5703(2) 0.35073(10) 0.5881(3) 0.0706(6) Uani 1 1 d . . . . .
H31A H 0.5159 0.3829 0.5310 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.6454 0.3401 0.5696 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.6072 0.3645 0.6758 0.106 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
O1 C5 1.381(2) . ?
O1 C9 1.377(2) . ?
O2 C21 1.227(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(3) . ?
C1 C6 1.394(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(2) . ?
C5 C6 1.398(2) . ?
C6 C7 1.474(2) . ?
C7 C8 1.473(2) . ?
C7 C18 1.379(2) . ?
C8 C9 1.377(2) . ?
C8 C13 1.436(2) . ?
C9 C10 1.404(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(3) . ?
C12 C13 1.424(2) . ?
C12 C17 1.416(3) . ?
C13 C14 1.415(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.445(2) . ?
C18 C23 1.444(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.344(2) . ?
C20 C21 1.485(2) . ?
C20 C24 1.530(2) . ?
C21 C22 1.484(2) . ?
C22 C23 1.345(2) . ?
C22 C28 1.532(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.532(2) . ?
C24 C26 1.533(3) . ?
C24 C27 1.527(3) . ?
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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.528(3) . ?
C28 C30 1.527(3) . ?
C28 C31 1.534(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 C5 115.53(13) . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.39(18) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.15(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.10(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.26(19) . . ?
C5 C4 H4 120.4 . . ?
O1 C5 C4 117.07(16) . . ?
O1 C5 C6 120.85(15) . . ?
C4 C5 C6 122.07(17) . . ?
C1 C6 C5 116.84(15) . . ?
C1 C6 C7 127.05(15) . . ?
C5 C6 C7 116.09(14) . . ?
C8 C7 C6 111.18(13) . . ?
C18 C7 C6 124.74(14) . . ?
C18 C7 C8 123.44(14) . . ?
C9 C8 C7 116.20(15) . . ?
C9 C8 C13 118.02(14) . . ?
C13 C8 C7 125.74(14) . . ?
O1 C9 C8 121.65(14) . . ?
O1 C9 C10 115.82(14) . . ?
C8 C9 C10 122.53(16) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.18(16) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.42(16) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.24(16) . . ?
C11 C12 C17 121.57(16) . . ?
C17 C12 C13 119.14(17) . . ?
C12 C13 C8 118.80(15) . . ?
C14 C13 C8 123.40(15) . . ?
C14 C13 C12 117.74(16) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.12(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.85(18) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.75(18) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.30(18) . . ?
C16 C17 H17 119.3 . . ?
C7 C18 C19 123.07(14) . . ?
C7 C18 C23 120.76(14) . . ?
C23 C18 C19 115.79(13) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 C18 123.55(14) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 118.88(13) . . ?
C19 C20 C24 122.44(14) . . ?
C21 C20 C24 118.68(13) . . ?
O2 C21 C20 121.08(14) . . ?
O2 C21 C22 121.17(15) . . ?
C22 C21 C20 117.74(12) . . ?
C21 C22 C28 119.28(13) . . ?
C23 C22 C21 118.21(14) . . ?
C23 C22 C28 122.50(14) . . ?
C18 C23 H23 117.9 . . ?
C22 C23 C18 124.17(14) . . ?
C22 C23 H23 117.9 . . ?
C20 C24 C25 111.55(13) . . ?
C20 C24 C26 109.83(14) . . ?
C25 C24 C26 107.60(16) . . ?
C27 C24 C20 109.95(15) . . ?
C27 C24 C25 106.59(16) . . ?
C27 C24 C26 111.28(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C31 111.18(14) . . ?
C29 C28 C22 110.05(15) . . ?
C29 C28 C31 107.90(18) . . ?
C30 C28 C22 110.28(14) . . ?
C30 C28 C29 109.83(18) . . ?
C30 C28 C31 107.53(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O1 C5 C6 C1 174.72(15) . . . . ?
O1 C5 C6 C7 -4.3(2) . . . . ?
O1 C9 C10 C11 175.33(17) . . . . ?
O2 C21 C22 C23 -168.63(18) . . . . ?
O2 C21 C22 C28 10.4(3) . . . . ?
C1 C2 C3 C4 -2.7(3) . . . . ?
C1 C6 C7 C8 -141.73(17) . . . . ?
C1 C6 C7 C18 47.2(3) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C2 C1 C6 C7 -177.64(18) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 O1 -177.18(17) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C5 C6 C1 -4.7(2) . . . . ?
C4 C5 C6 C7 176.34(16) . . . . ?
C5 O1 C9 C8 26.9(2) . . . . ?
C5 O1 C9 C10 -153.80(15) . . . . ?
C5 C6 C7 C8 37.2(2) . . . . ?
C5 C6 C7 C18 -133.92(17) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 -39.04(19) . . . . ?
C6 C7 C8 C13 138.56(16) . . . . ?
C6 C7 C18 C19 -7.7(3) . . . . ?
C6 C7 C18 C23 164.97(15) . . . . ?
C7 C8 C9 O1 7.8(2) . . . . ?
C7 C8 C9 C10 -171.46(16) . . . . ?
C7 C8 C13 C12 173.27(14) . . . . ?
C7 C8 C13 C14 -9.6(2) . . . . ?
C7 C18 C19 C20 -177.86(16) . . . . ?
C7 C18 C23 C22 -179.81(16) . . . . ?
C8 C7 C18 C19 -177.74(15) . . . . ?
C8 C7 C18 C23 -5.1(2) . . . . ?
C8 C9 C10 C11 -5.4(3) . . . . ?
C8 C13 C14 C15 -179.25(16) . . . . ?
C9 O1 C5 C4 150.81(15) . . . . ?
C9 O1 C5 C6 -28.6(2) . . . . ?
C9 C8 C13 C12 -9.2(2) . . . . ?
C9 C8 C13 C14 168.00(15) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 C13 2.9(3) . . . . ?
C10 C11 C12 C17 -174.55(18) . . . . ?
C11 C12 C13 C8 2.7(2) . . . . ?
C11 C12 C13 C14 -174.68(16) . . . . ?
C11 C12 C17 C16 176.55(18) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C13 C8 C9 O1 -170.00(14) . . . . ?
C13 C8 C9 C10 10.7(2) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 2.7(3) . . . . ?
C15 C16 C17 C12 -1.9(3) . . . . ?
C17 C12 C13 C8 -179.87(16) . . . . ?
C17 C12 C13 C14 2.8(2) . . . . ?
C18 C7 C8 C9 132.18(17) . . . . ?
C18 C7 C8 C13 -50.2(2) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C18 C19 C20 C24 179.23(15) . . . . ?
C19 C18 C23 C22 -6.6(2) . . . . ?
C19 C20 C21 O2 170.88(18) . . . . ?
C19 C20 C21 C22 -10.7(2) . . . . ?
C19 C20 C24 C25 5.9(2) . . . . ?
C19 C20 C24 C26 -113.3(2) . . . . ?
C19 C20 C24 C27 123.97(19) . . . . ?
C20 C21 C22 C23 13.0(2) . . . . ?
C20 C21 C22 C28 -168.01(14) . . . . ?
C21 C20 C24 C25 -174.39(15) . . . . ?
C21 C20 C24 C26 66.4(2) . . . . ?
C21 C20 C24 C27 -56.4(2) . . . . ?
C21 C22 C23 C18 -4.3(2) . . . . ?
C21 C22 C28 C29 58.2(2) . . . . ?
C21 C22 C28 C30 -63.1(2) . . . . ?
C21 C22 C28 C31 177.69(16) . . . . ?
C23 C18 C19 C20 9.1(2) . . . . ?
C23 C22 C28 C29 -122.8(2) . . . . ?
C23 C22 C28 C30 115.84(19) . . . . ?
C23 C22 C28 C31 -3.3(2) . . . . ?
C24 C20 C21 O2 -8.8(3) . . . . ?
C24 C20 C21 C22 169.60(14) . . . . ?
C28 C22 C23 C18 176.74(15) . . . . ?

_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 2.707
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_20200770
_database_code_depnum_ccdc_archive 'CCDC 2116524'
loop_
_audit_author_name
_audit_author_address
b
;chongqing
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_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         'C31 H31 Br O2'
_chemical_formula_sum            'C31 H31 Br O2'
_chemical_formula_weight         515.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4Br1
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'
Br Br -0.6763 1.2805 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.8373(4)
_cell_length_b                   11.7899(3)
_cell_length_c                   27.1076(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.181(2)
_cell_angle_gamma                90
_cell_volume                     5810.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9330
_cell_measurement_theta_min      4.4660
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10467
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -32.00   0.50    3.50    --  -33.50 178.00-150.00  152
  2  ω    -83.00 -57.00   0.50    3.50    --  -33.50 -57.00 -60.00   52
  3  ω    -90.00 -55.00   0.50    3.50    --  -33.50-155.00-111.00   70
  4  ω    -54.00 -28.00   0.50    3.50    --  -33.50 -57.00 -60.00   52
  5  ω     19.00 102.00   0.50    3.50    --   36.47  57.00  90.00  166
  6  ω     57.00  87.00   0.50    3.50    --   36.47 178.00   0.00   60
  7  ω     34.00 101.00   0.50    3.50    --   36.47  57.00-180.00  134
  8  ω     17.00  54.00   0.50    3.50    --   36.47 -57.00-180.00   74
  9  ω     57.00  82.00   0.50    3.50    --   36.47 178.00  30.00   50
 10  ω    124.00 162.00   0.50   21.00    --  108.00  61.00  30.00   76
 11  ω     39.00 153.00   0.50   21.00    --  108.00 -15.00-120.00  228
 12  ω     55.00 124.00   0.50   21.00    --  108.00 -45.00 -90.00  138
 13  ω     55.00 112.00   0.50   21.00    --  108.00-111.00-150.00  114
 14  ω     38.00 134.00   0.50   21.00    --  108.00 -30.00  90.00  192
 15  ω    118.00 159.00   0.50   21.00    --  108.00  45.00  90.00   82
 16  ω     59.00 131.00   0.50   21.00    --  108.00 178.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0720748000
_diffrn_orient_matrix_UB_12      -0.0579995000
_diffrn_orient_matrix_UB_13      -0.0029967000
_diffrn_orient_matrix_UB_21      -0.0207593000
_diffrn_orient_matrix_UB_22      0.0190297000
_diffrn_orient_matrix_UB_23      -0.0582938000
_diffrn_orient_matrix_UB_31      0.0394274000
_diffrn_orient_matrix_UB_32      0.1156576000
_diffrn_orient_matrix_UB_33      0.0079943000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4540
_reflns_number_total             5147
_reflns_odcompleteness_completeness 99.27
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.022
_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)+(0.0716P)²+2.7739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.43820(2) 0.61341(3) 0.44482(2) 0.06690(13) Uani 1 1 d . . . . .
O1 O 0.29688(10) 0.3551(2) 0.35767(10) 0.0881(8) Uani 1 1 d . . . . .
O2 O 0.57077(8) 0.34318(14) 0.34796(6) 0.0467(3) Uani 1 1 d . . . . .
C1 C 0.46120(11) 0.45212(18) 0.33294(8) 0.0435(4) Uani 1 1 d . . . . .
H1 H 0.4778 0.5038 0.3125 0.052 Uiso 1 1 calc R . . . .
C2 C 0.38906(11) 0.43725(19) 0.32460(7) 0.0424(4) Uani 1 1 d . . . . .
C3 C 0.36152(12) 0.3553(2) 0.35736(9) 0.0492(5) Uani 1 1 d . . . . .
C4 C 0.41491(11) 0.27432(18) 0.38997(8) 0.0423(4) Uani 1 1 d . . . . .
C5 C 0.48653(11) 0.29408(18) 0.39644(8) 0.0423(4) Uani 1 1 d . . . . .
H5 H 0.5197 0.2440 0.4169 0.051 Uiso 1 1 calc R . . . .
C6 C 0.51688(11) 0.39070(17) 0.37314(8) 0.0400(4) Uani 1 1 d . . . . .
C7 C 0.56458(10) 0.46866(17) 0.41724(7) 0.0378(4) Uani 1 1 d . . . . .
H7 H 0.5477 0.4588 0.4482 0.045 Uiso 1 1 calc R . . . .
C8 C 0.56361(11) 0.59371(18) 0.40413(8) 0.0406(4) Uani 1 1 d . . . . .
C9 C 0.51078(13) 0.6675(2) 0.41290(9) 0.0506(5) Uani 1 1 d . . . . .
C10 C 0.50806(18) 0.7801(2) 0.39943(12) 0.0723(8) Uani 1 1 d . . . . .
H10 H 0.4721 0.8273 0.4060 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5597(2) 0.8226(2) 0.37586(15) 0.0873(10) Uani 1 1 d . . . . .
H11 H 0.5576 0.8981 0.3656 0.105 Uiso 1 1 calc R . . . .
C12 C 0.61392(19) 0.7525(3) 0.36776(14) 0.0794(9) Uani 1 1 d . . . . .
H12 H 0.6494 0.7812 0.3529 0.095 Uiso 1 1 calc R . . . .
C13 C 0.61577(14) 0.6397(2) 0.38164(11) 0.0574(6) Uani 1 1 d . . . . .
H13 H 0.6527 0.5933 0.3759 0.069 Uiso 1 1 calc R . . . .
C14 C 0.63887(10) 0.41342(17) 0.42474(8) 0.0389(4) Uani 1 1 d . . . . .
C15 C 0.63774(11) 0.34679(18) 0.38354(8) 0.0424(4) Uani 1 1 d . . . . .
C16 C 0.69960(12) 0.2871(2) 0.37765(9) 0.0505(5) Uani 1 1 d . . . . .
H16 H 0.6976 0.2430 0.3489 0.061 Uiso 1 1 calc R . . . .
C17 C 0.76263(12) 0.2968(2) 0.41609(10) 0.0519(5) Uani 1 1 d . . . . .
H17 H 0.8044 0.2583 0.4132 0.062 Uiso 1 1 calc R . . . .
C18 C 0.76674(11) 0.36293(18) 0.45996(9) 0.0449(5) Uani 1 1 d . . . . .
C19 C 0.70363(10) 0.42492(17) 0.46482(8) 0.0401(4) Uani 1 1 d . . . . .
C20 C 0.70873(11) 0.4913(2) 0.50867(9) 0.0479(5) Uani 1 1 d . . . . .
H20 H 0.6682 0.5328 0.5118 0.057 Uiso 1 1 calc R . . . .
C21 C 0.77271(13) 0.4956(2) 0.54670(10) 0.0589(6) Uani 1 1 d . . . . .
H21 H 0.7754 0.5397 0.5756 0.071 Uiso 1 1 calc R . . . .
C22 C 0.83441(13) 0.4336(3) 0.54240(11) 0.0624(6) Uani 1 1 d . . . . .
H22 H 0.8775 0.4363 0.5687 0.075 Uiso 1 1 calc R . . . .
C23 C 0.83183(12) 0.3700(2) 0.50043(10) 0.0553(6) Uani 1 1 d . . . . .
H23 H 0.8735 0.3302 0.4981 0.066 Uiso 1 1 calc R . . . .
C24 C 0.33255(13) 0.5017(2) 0.28300(9) 0.0564(6) Uani 1 1 d . . . . .
C25 C 0.2880(2) 0.5825(3) 0.30712(13) 0.0839(10) Uani 1 1 d . . . . .
H25A H 0.2634 0.5403 0.3280 0.126 Uiso 1 1 calc GR . . . .
H25B H 0.2522 0.6211 0.2807 0.126 Uiso 1 1 calc GR . . . .
H25C H 0.3203 0.6371 0.3278 0.126 Uiso 1 1 calc GR . . . .
C26 C 0.2814(2) 0.4168(4) 0.24812(15) 0.1081(15) Uani 1 1 d . . . . .
H26A H 0.3103 0.3624 0.2355 0.162 Uiso 1 1 calc GR . . . .
H26B H 0.2497 0.4564 0.2199 0.162 Uiso 1 1 calc GR . . . .
H26C H 0.2523 0.3783 0.2671 0.162 Uiso 1 1 calc GR . . . .
C27 C 0.3708(2) 0.5718(5) 0.25023(15) 0.1130(17) Uani 1 1 d . . . . .
H27A H 0.3990 0.6311 0.2706 0.170 Uiso 1 1 calc GR . . . .
H27B H 0.3346 0.6047 0.2222 0.170 Uiso 1 1 calc GR . . . .
H27C H 0.4030 0.5239 0.2372 0.170 Uiso 1 1 calc GR . . . .
C28 C 0.38538(12) 0.1745(2) 0.41479(9) 0.0499(5) Uani 1 1 d . . . . .
C29 C 0.34518(17) 0.2156(3) 0.45382(12) 0.0734(8) Uani 1 1 d . . . . .
H29A H 0.3786 0.2580 0.4802 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.3271 0.1515 0.4686 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.3047 0.2633 0.4371 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.3323(2) 0.1046(3) 0.37342(14) 0.0827(9) Uani 1 1 d . . . . .
H30A H 0.2933 0.1525 0.3547 0.124 Uiso 1 1 calc GR . . . .
H30B H 0.3120 0.0442 0.3892 0.124 Uiso 1 1 calc GR . . . .
H30C H 0.3584 0.0734 0.3505 0.124 Uiso 1 1 calc GR . . . .
C31 C 0.44806(16) 0.0973(3) 0.44316(15) 0.0777(9) Uani 1 1 d . . . . .
H31A H 0.4751 0.0712 0.4199 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.4281 0.0334 0.4569 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.4803 0.1389 0.4705 0.117 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
Br1 C9 1.909(3) . ?
O1 C3 1.220(3) . ?
O2 C6 1.474(2) . ?
O2 C15 1.373(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.329(3) . ?
C1 C6 1.488(3) . ?
C2 C3 1.495(3) . ?
C2 C24 1.534(3) . ?
C3 C4 1.496(3) . ?
C4 C5 1.335(3) . ?
C4 C28 1.531(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.488(3) . ?
C6 C7 1.587(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.516(3) . ?
C7 C14 1.508(2) . ?
C8 C9 1.389(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(3) . ?
C14 C19 1.412(3) . ?
C15 C16 1.406(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(3) . ?
C18 C19 1.431(3) . ?
C18 C23 1.418(3) . ?
C19 C20 1.406(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.526(4) . ?
C24 C26 1.532(5) . ?
C24 C27 1.526(5) . ?
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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.532(4) . ?
C28 C30 1.532(4) . ?
C28 C31 1.529(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C15 O2 C6 106.28(15) . . ?
C2 C1 H1 118.2 . . ?
C2 C1 C6 123.6(2) . . ?
C6 C1 H1 118.2 . . ?
C1 C2 C3 118.86(19) . . ?
C1 C2 C24 122.8(2) . . ?
C3 C2 C24 118.36(19) . . ?
O1 C3 C2 120.5(2) . . ?
O1 C3 C4 120.8(2) . . ?
C2 C3 C4 118.65(18) . . ?
C3 C4 C28 118.99(18) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C28 123.20(19) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.44(19) . . ?
C6 C5 H5 117.8 . . ?
O2 C6 C1 106.54(17) . . ?
O2 C6 C5 107.06(16) . . ?
O2 C6 C7 104.25(15) . . ?
C1 C6 C7 114.92(17) . . ?
C5 C6 C1 114.09(17) . . ?
C5 C6 C7 109.18(17) . . ?
C6 C7 H7 109.3 . . ?
C8 C7 C6 114.66(16) . . ?
C8 C7 H7 109.3 . . ?
C14 C7 C6 100.01(15) . . ?
C14 C7 H7 109.3 . . ?
C14 C7 C8 113.92(16) . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 C13 116.7(2) . . ?
C13 C8 C7 120.96(19) . . ?
C8 C9 Br1 119.92(18) . . ?
C10 C9 Br1 117.5(2) . . ?
C10 C9 C8 122.6(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C7 108.91(17) . . ?
C15 C14 C19 120.78(18) . . ?
C19 C14 C7 130.28(19) . . ?
O2 C15 C16 122.8(2) . . ?
C14 C15 O2 114.09(17) . . ?
C14 C15 C16 123.1(2) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.44(19) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 C23 122.1(2) . . ?
C23 C18 C19 118.0(2) . . ?
C14 C19 C18 116.84(19) . . ?
C20 C19 C14 123.94(18) . . ?
C20 C19 C18 119.21(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C2 110.4(2) . . ?
C25 C24 C26 110.2(3) . . ?
C26 C24 C2 109.5(2) . . ?
C27 C24 C2 110.7(2) . . ?
C27 C24 C25 107.9(3) . . ?
C27 C24 C26 108.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 C29 111.2(2) . . ?
C4 C28 C30 109.5(2) . . ?
C30 C28 C29 109.3(2) . . ?
C31 C28 C4 110.90(19) . . ?
C31 C28 C29 107.3(2) . . ?
C31 C28 C30 108.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 Br1 0.98 2.97 3.876(2) 155.0 5_666

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
Br1 C9 C10 C11 -179.7(3) . . . . ?
O1 C3 C4 C5 -166.0(3) . . . . ?
O1 C3 C4 C28 13.2(4) . . . . ?
O2 C6 C7 C8 98.22(18) . . . . ?
O2 C6 C7 C14 -24.06(19) . . . . ?
O2 C15 C16 C17 -179.2(2) . . . . ?
C1 C2 C3 O1 165.8(3) . . . . ?
C1 C2 C3 C4 -13.7(3) . . . . ?
C1 C2 C24 C25 -113.1(3) . . . . ?
C1 C2 C24 C26 125.5(3) . . . . ?
C1 C2 C24 C27 6.4(4) . . . . ?
C1 C6 C7 C8 -18.0(2) . . . . ?
C1 C6 C7 C14 -140.28(18) . . . . ?
C2 C1 C6 O2 129.8(2) . . . . ?
C2 C1 C6 C5 11.9(3) . . . . ?
C2 C1 C6 C7 -115.3(2) . . . . ?
C2 C3 C4 C5 13.6(3) . . . . ?
C2 C3 C4 C28 -167.3(2) . . . . ?
C3 C2 C24 C25 66.3(3) . . . . ?
C3 C2 C24 C26 -55.2(3) . . . . ?
C3 C2 C24 C27 -174.3(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C4 C28 C29 -64.8(3) . . . . ?
C3 C4 C28 C30 56.1(3) . . . . ?
C3 C4 C28 C31 175.8(2) . . . . ?
C4 C5 C6 O2 -129.5(2) . . . . ?
C4 C5 C6 C1 -11.9(3) . . . . ?
C4 C5 C6 C7 118.2(2) . . . . ?
C5 C4 C28 C29 114.3(3) . . . . ?
C5 C4 C28 C30 -124.8(3) . . . . ?
C5 C4 C28 C31 -5.0(3) . . . . ?
C5 C6 C7 C8 -147.65(17) . . . . ?
C5 C6 C7 C14 90.07(18) . . . . ?
C6 O2 C15 C14 -14.3(2) . . . . ?
C6 O2 C15 C16 165.9(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C1 C2 C24 179.9(2) . . . . ?
C6 C7 C8 C9 88.4(2) . . . . ?
C6 C7 C8 C13 -90.5(2) . . . . ?
C6 C7 C14 C15 16.6(2) . . . . ?
C6 C7 C14 C19 -165.6(2) . . . . ?
C7 C8 C9 Br1 2.4(3) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C7 C8 C13 C12 177.6(3) . . . . ?
C7 C14 C15 O2 -2.5(3) . . . . ?
C7 C14 C15 C16 177.2(2) . . . . ?
C7 C14 C19 C18 -178.0(2) . . . . ?
C7 C14 C19 C20 3.0(3) . . . . ?
C8 C7 C14 C15 -106.2(2) . . . . ?
C8 C7 C14 C19 71.6(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 -1.4(4) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C10 C11 C12 C13 1.9(6) . . . . ?
C11 C12 C13 C8 -0.2(5) . . . . ?
C13 C8 C9 Br1 -178.70(18) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C14 C7 C8 C9 -157.2(2) . . . . ?
C14 C7 C8 C13 23.9(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C14 C19 C20 C21 177.9(2) . . . . ?
C15 O2 C6 C1 145.82(18) . . . . ?
C15 O2 C6 C5 -91.74(19) . . . . ?
C15 O2 C6 C7 23.9(2) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C14 C19 C20 -179.4(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C16 C17 C18 C23 178.1(2) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C17 C18 C23 C22 -179.6(2) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C14 C15 O2 179.43(18) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C18 -0.8(4) . . . . ?
C23 C18 C19 C14 -177.98(19) . . . . ?
C23 C18 C19 C20 1.0(3) . . . . ?
C24 C2 C3 O1 -13.5(4) . . . . ?
C24 C2 C3 C4 166.9(2) . . . . ?
C28 C4 C5 C6 -179.6(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.506 0.250 260.5 39.6 ?
2 0.000 0.494 0.750 260.5 39.5 ?
3 0.500 -0.006 0.750 260.5 39.5 ?
4 0.500 0.006 0.250 260.5 39.6 ?

_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.872
####################################################################### 
# 
# 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_202012289a
_database_code_depnum_ccdc_archive 'CCDC 2116525'
loop_
_audit_author_name
_audit_author_address
c
;chongqing
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_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         'C40 H40 O4 S'
_chemical_formula_sum            'C40 H40 O4 S'
_chemical_formula_weight         616.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2S1
_chemical_oxdiff_usercomment     r
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'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6560(2)
_cell_length_b                   12.29932(13)
_cell_length_c                   17.8070(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2817(11)
_cell_angle_gamma                90
_cell_volume                     3792.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9130
_cell_measurement_theta_min      4.3890
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.397
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -34.00   0.50    2.00    --  -33.50 -57.00   0.00   52
  2  ω    -99.00 -42.00   0.50    2.00    --  -33.50 178.00  60.00  114
  3  ω   -101.00 -72.00   0.50    2.00    --  -33.50 -57.00   0.00   58
  4  ω    -32.00  14.00   0.50    2.00    --   36.47 -19.00 120.00   92
  5  ω     58.00  98.00   0.50    2.00    --   36.47 178.00-180.00   80
  6  ω     69.00  95.00   0.50    2.00    --   36.47 178.00 -90.00   52
  7  ω     47.00  73.00   0.50    2.00    --   36.47 -19.00 120.00   52
  8  ω     57.00 105.00   0.50    2.00    --   36.47 178.00   0.00   96
  9  ω     61.00 110.00   0.50    2.00    --   36.47 178.00  60.00   98
 10  ω     22.00  66.00   0.50    2.00    --   36.47  57.00-180.00   88
 11  ω      9.00  40.00   0.50    2.00    --   36.47  77.00  60.00   62
 12  ω     58.00 102.00   0.50    2.00    --   36.47  77.00  60.00   88
 13  ω     38.00  90.00   0.50   12.50    --  108.00 -94.00-150.00  104
 14  ω     90.00 170.00   0.50   12.50    --  108.00  45.00 120.00  160
 15  ω    112.00 167.00   0.50   12.50    --  108.00  61.00 -30.00  110
 16  ω     48.00 110.00   0.50   12.50    --  108.00 -94.00 -90.00  124
 17  ω     42.00 123.00   0.50   12.50    --  108.00 -61.00  60.00  162
 18  ω     43.00 128.00   0.50   12.50    --  108.00 -61.00 -60.00  170
 19  ω    133.00 176.00   0.50   12.50    --  108.00  61.00  90.00   86
 20  ω    116.00 168.00   0.50   12.50    --  108.00 111.00-150.00  104
 21  ω     96.00 152.00   0.50   12.50    --  108.00  77.00  30.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377420000
_diffrn_orient_matrix_UB_12      0.0606353000
_diffrn_orient_matrix_UB_13      0.0588974000
_diffrn_orient_matrix_UB_21      -0.0456105000
_diffrn_orient_matrix_UB_22      0.0711998000
_diffrn_orient_matrix_UB_23      -0.0645347000
_diffrn_orient_matrix_UB_31      -0.0664139000
_diffrn_orient_matrix_UB_32      -0.0833122000
_diffrn_orient_matrix_UB_33      -0.0122618000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5440
_reflns_number_total             6753
_reflns_odcompleteness_completeness 99.83
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.032
_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)+(0.0709P)²+0.3573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C20(H20), C34(H34), C36(H36)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 1.03289(11) 0.2595(2) 0.87380(13) 0.0682(6) Uani 1 1 d . . . . .
H1 H 1.0598 0.3165 0.9011 0.082 Uiso 1 1 calc R . . . .
C2 C 1.06255(12) 0.1582(2) 0.88239(14) 0.0758(7) Uani 1 1 d . . . . .
H2 H 1.1097 0.1461 0.9151 0.091 Uiso 1 1 calc R . . . .
C3 C 1.02235(13) 0.0707(2) 0.84202(14) 0.0702(6) Uani 1 1 d . . . . .
H3 H 1.0428 0.0009 0.8484 0.084 Uiso 1 1 calc R . . . .
C4 C 0.95317(11) 0.08802(17) 0.79339(12) 0.0558(5) Uani 1 1 d . . . . .
H4 H 0.9273 0.0296 0.7668 0.067 Uiso 1 1 calc R . . . .
C5 C 0.92062(9) 0.19244(15) 0.78294(9) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.96136(10) 0.28085(17) 0.82388(10) 0.0495(4) Uani 1 1 d . . . . .
C7 C 0.92905(11) 0.38587(16) 0.81403(11) 0.0541(5) Uani 1 1 d . . . . .
H7 H 0.9561 0.4442 0.8396 0.065 Uiso 1 1 calc R . . . .
C8 C 0.85926(11) 0.40357(15) 0.76802(11) 0.0518(4) Uani 1 1 d . . . . .
H8 H 0.8379 0.4730 0.7635 0.062 Uiso 1 1 calc R . . . .
C9 C 0.81936(9) 0.31595(14) 0.72713(9) 0.0419(4) Uani 1 1 d . . . . .
C10 C 0.84803(9) 0.21247(13) 0.73221(9) 0.0385(3) Uani 1 1 d . . . . .
C11 C 0.81010(8) 0.12364(13) 0.68237(9) 0.0363(3) Uani 1 1 d . . . . .
C12 C 0.84244(8) 0.08355(13) 0.61769(9) 0.0367(3) Uani 1 1 d . . . . .
C13 C 0.90648(9) 0.12094(15) 0.59116(10) 0.0446(4) Uani 1 1 d . . . . .
H13 H 0.9380 0.1748 0.6174 0.053 Uiso 1 1 calc R . . . .
C14 C 0.92233(10) 0.07591(16) 0.52449(11) 0.0495(4) Uani 1 1 d . . . . .
H14 H 0.9652 0.0993 0.5058 0.059 Uiso 1 1 calc R . . . .
C15 C 0.87494(10) -0.00328(16) 0.48590(10) 0.0486(4) Uani 1 1 d . . . . .
H15 H 0.8859 -0.0318 0.4408 0.058 Uiso 1 1 calc R . . . .
C16 C 0.81118(9) -0.04144(14) 0.51284(10) 0.0427(4) Uani 1 1 d . . . . .
H16 H 0.7796 -0.0947 0.4859 0.051 Uiso 1 1 calc R . . . .
C17 C 0.79498(8) 0.00046(12) 0.58011(9) 0.0359(3) Uani 1 1 d . . . . .
C18 C 0.73036(8) -0.01433(12) 0.62247(9) 0.0349(3) Uani 1 1 d . . . . .
C19 C 0.74391(8) 0.06850(12) 0.68394(9) 0.0361(3) Uani 1 1 d . . . . .
C20 C 0.69482(9) 0.07401(13) 0.73995(10) 0.0422(4) Uani 1 1 d . . . . .
H20 H 0.7095 0.1166 0.7835 0.051 Uiso 1 1 calc R . . . .
C21 C 0.62829(10) 0.01838(14) 0.72986(10) 0.0448(4) Uani 1 1 d . . . . .
C22 C 0.60586(9) -0.03982(13) 0.65528(10) 0.0425(4) Uani 1 1 d . . . . .
C23 C 0.66790(9) -0.08085(12) 0.61514(9) 0.0374(3) Uani 1 1 d . . . . .
C24 C 0.57201(12) 0.01892(18) 0.78511(13) 0.0623(6) Uani 1 1 d . . . . .
C25 C 0.61331(18) 0.0545(3) 0.86517(16) 0.1083(13) Uani 1 1 d . . . . .
H25A H 0.6585 0.0105 0.8813 0.162 Uiso 1 1 calc GR . . . .
H25B H 0.5791 0.0458 0.9006 0.162 Uiso 1 1 calc GR . . . .
H25C H 0.6282 0.1295 0.8638 0.162 Uiso 1 1 calc GR . . . .
C26 C 0.53943(16) -0.0953(2) 0.79171(16) 0.0799(7) Uani 1 1 d . . . . .
H26A H 0.5095 -0.1169 0.7431 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.5072 -0.0951 0.8293 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.5812 -0.1456 0.8069 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.50536(17) 0.0978(2) 0.7550(2) 0.1025(11) Uani 1 1 d . . . . .
H27A H 0.5252 0.1705 0.7548 0.154 Uiso 1 1 calc GR . . . .
H27B H 0.4680 0.0947 0.7875 0.154 Uiso 1 1 calc GR . . . .
H27C H 0.4813 0.0775 0.7038 0.154 Uiso 1 1 calc GR . . . .
C28 C 0.65108(10) -0.18435(14) 0.56643(10) 0.0456(4) Uani 1 1 d . . . . .
C29 C 0.59223(13) -0.25797(16) 0.59564(15) 0.0670(6) Uani 1 1 d . . . . .
H29A H 0.6081 -0.2682 0.6499 0.101 Uiso 1 1 calc GR . . . .
H29B H 0.5898 -0.3272 0.5703 0.101 Uiso 1 1 calc GR . . . .
H29C H 0.5422 -0.2243 0.5849 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.72516(12) -0.25260(15) 0.57405(13) 0.0586(5) Uani 1 1 d . . . . .
H30A H 0.7662 -0.2081 0.5627 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.7163 -0.3124 0.5388 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.7393 -0.2799 0.6254 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.61795(12) -0.15318(19) 0.48309(12) 0.0620(5) Uani 1 1 d . . . . .
H31A H 0.5702 -0.1148 0.4806 0.093 Uiso 1 1 calc GR . . . .
H31B H 0.6089 -0.2178 0.4524 0.093 Uiso 1 1 calc GR . . . .
H31C H 0.6540 -0.1074 0.4641 0.093 Uiso 1 1 calc GR . . . .
C32 C 0.72162(10) 0.30763(14) 0.53274(10) 0.0463(4) Uani 1 1 d . . . . .
C33 C 0.65556(9) 0.24129(15) 0.52427(10) 0.0463(4) Uani 1 1 d . . . . .
C34 C 0.64326(10) 0.16746(16) 0.46437(11) 0.0512(4) Uani 1 1 d . . . . .
H34 H 0.6002 0.1223 0.4583 0.061 Uiso 1 1 calc R . . . .
C35 C 0.69272(11) 0.15865(17) 0.41339(11) 0.0538(4) Uani 1 1 d . . . . .
C36 C 0.75756(11) 0.22397(17) 0.42442(11) 0.0537(4) Uani 1 1 d . . . . .
H36 H 0.7916 0.2171 0.3909 0.064 Uiso 1 1 calc R . . . .
C37 C 0.77422(10) 0.29910(16) 0.48298(11) 0.0515(4) Uani 1 1 d . . . . .
C38 C 0.59664(11) 0.24521(19) 0.57537(13) 0.0606(5) Uani 1 1 d . . . . .
H38A H 0.5646 0.3083 0.5631 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.6227 0.2488 0.6279 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.5652 0.1810 0.5675 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.67657(16) 0.0798(2) 0.34777(14) 0.0760(6) Uani 1 1 d . . . . .
H39A H 0.6323 0.0365 0.3518 0.114 Uiso 1 1 calc GR . . . .
H39B H 0.7205 0.0334 0.3493 0.114 Uiso 1 1 calc GR . . . .
H39C H 0.6666 0.1192 0.3003 0.114 Uiso 1 1 calc GR . . . .
C40 C 0.84717(14) 0.3652(2) 0.48707(17) 0.0790(7) Uani 1 1 d . . . . .
H40A H 0.8340 0.4406 0.4789 0.119 Uiso 1 1 calc GR . . . .
H40B H 0.8741 0.3407 0.4483 0.119 Uiso 1 1 calc GR . . . .
H40C H 0.8797 0.3562 0.5366 0.119 Uiso 1 1 calc GR . . . .
O1 O 0.74533(7) 0.33491(10) 0.68338(7) 0.0480(3) Uani 1 1 d . . . . .
O2 O 0.80118(10) 0.46976(12) 0.60785(10) 0.0720(4) Uani 1 1 d . . . . .
O3 O 0.66222(10) 0.46098(13) 0.60480(11) 0.0799(5) Uani 1 1 d . . . . .
O4 O 0.53853(7) -0.04946(12) 0.62393(9) 0.0595(4) Uani 1 1 d . . . . .
S1 S 0.73329(3) 0.40711(4) 0.60597(3) 0.05447(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.349(4) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(3) . ?
C5 C6 1.424(2) . ?
C5 C10 1.437(2) . ?
C6 C7 1.409(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(2) . ?
C9 C10 1.366(2) . ?
C9 O1 1.404(2) . ?
C10 C11 1.482(2) . ?
C11 C12 1.467(2) . ?
C11 C19 1.356(2) . ?
C12 C13 1.386(2) . ?
C12 C17 1.405(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(2) . ?
C17 C18 1.497(2) . ?
C18 C19 1.480(2) . ?
C18 C23 1.359(2) . ?
C19 C20 1.445(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.341(2) . ?
C21 C22 1.492(2) . ?
C21 C24 1.529(2) . ?
C22 C23 1.507(2) . ?
C22 O4 1.216(2) . ?
C23 C28 1.536(2) . ?
C24 C25 1.533(4) . ?
C24 C26 1.532(3) . ?
C24 C27 1.539(4) . ?
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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.543(2) . ?
C28 C30 1.538(3) . ?
C28 C31 1.533(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.407(2) . ?
C32 C37 1.407(3) . ?
C32 S1 1.771(2) . ?
C33 C34 1.385(3) . ?
C33 C38 1.511(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(3) . ?
C35 C36 1.381(3) . ?
C35 C39 1.502(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(3) . ?
C37 C40 1.513(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1 S1 1.6184(13) . ?
O2 S1 1.4199(16) . ?
O3 S1 1.4155(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.3(2) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.18(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.56(16) . . ?
C4 C5 C10 122.10(16) . . ?
C6 C5 C10 119.34(16) . . ?
C1 C6 C5 118.54(19) . . ?
C7 C6 C1 122.45(18) . . ?
C7 C6 C5 119.00(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.32(17) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.48(18) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 122.47(16) . . ?
C10 C9 O1 118.96(14) . . ?
O1 C9 C8 118.45(16) . . ?
C5 C10 C11 119.52(15) . . ?
C9 C10 C5 118.33(15) . . ?
C9 C10 C11 121.93(14) . . ?
C12 C11 C10 121.20(13) . . ?
C19 C11 C10 130.27(14) . . ?
C19 C11 C12 108.51(14) . . ?
C13 C12 C11 128.65(15) . . ?
C13 C12 C17 121.94(15) . . ?
C17 C12 C11 109.31(13) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.27(16) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.33(16) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.40(16) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.46(16) . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C18 106.91(13) . . ?
C16 C17 C12 118.54(14) . . ?
C16 C17 C18 134.25(15) . . ?
C19 C18 C17 105.08(12) . . ?
C23 C18 C17 135.16(15) . . ?
C23 C18 C19 119.75(14) . . ?
C11 C19 C18 110.13(14) . . ?
C11 C19 C20 128.78(15) . . ?
C20 C19 C18 120.71(13) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.77(15) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 115.92(15) . . ?
C20 C21 C24 125.04(16) . . ?
C22 C21 C24 118.82(15) . . ?
C21 C22 C23 119.45(14) . . ?
O4 C22 C21 121.37(15) . . ?
O4 C22 C23 119.05(16) . . ?
C18 C23 C22 113.85(14) . . ?
C18 C23 C28 128.07(14) . . ?
C22 C23 C28 117.85(13) . . ?
C21 C24 C25 110.42(17) . . ?
C21 C24 C26 110.28(16) . . ?
C21 C24 C27 109.1(2) . . ?
C25 C24 C27 109.6(2) . . ?
C26 C24 C25 108.0(2) . . ?
C26 C24 C27 109.4(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C29 111.36(15) . . ?
C23 C28 C30 109.60(14) . . ?
C30 C28 C29 105.49(16) . . ?
C31 C28 C23 109.53(15) . . ?
C31 C28 C29 108.56(17) . . ?
C31 C28 C30 112.26(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.64(18) . . ?
C33 C32 S1 117.01(14) . . ?
C37 C32 S1 121.28(14) . . ?
C32 C33 C38 124.81(18) . . ?
C34 C33 C32 117.67(17) . . ?
C34 C33 C38 117.52(17) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.23(17) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C39 120.91(19) . . ?
C36 C35 C34 118.29(19) . . ?
C36 C35 C39 120.8(2) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 123.01(18) . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C40 126.2(2) . . ?
C36 C37 C32 117.13(17) . . ?
C36 C37 C40 116.71(19) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 O1 S1 121.11(11) . . ?
O1 S1 C32 103.01(7) . . ?
O2 S1 C32 111.62(10) . . ?
O2 S1 O1 107.95(8) . . ?
O3 S1 C32 109.73(10) . . ?
O3 S1 O1 103.76(10) . . ?
O3 S1 O2 119.22(11) . . ?

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
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C6 C7 C8 -177.64(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C4 C5 C10 -180.0(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 -179.75(17) . . . . ?
C4 C5 C10 C9 178.08(17) . . . . ?
C4 C5 C10 C11 -7.2(2) . . . . ?
C5 C6 C7 C8 1.7(3) . . . . ?
C5 C10 C11 C12 -69.9(2) . . . . ?
C5 C10 C11 C19 112.01(19) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 C10 C9 -2.2(2) . . . . ?
C6 C5 C10 C11 172.52(15) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C9 O1 176.36(16) . . . . ?
C8 C9 C10 C5 1.8(2) . . . . ?
C8 C9 C10 C11 -172.81(15) . . . . ?
C8 C9 O1 S1 70.07(18) . . . . ?
C9 C10 C11 C12 104.60(18) . . . . ?
C9 C10 C11 C19 -73.5(2) . . . . ?
C9 O1 S1 C32 99.60(13) . . . . ?
C9 O1 S1 O2 -18.58(15) . . . . ?
C9 O1 S1 O3 -146.00(13) . . . . ?
C10 C5 C6 C1 179.90(17) . . . . ?
C10 C5 C6 C7 0.5(2) . . . . ?
C10 C9 O1 S1 -113.84(15) . . . . ?
C10 C11 C12 C13 -3.1(3) . . . . ?
C10 C11 C12 C17 -179.54(14) . . . . ?
C10 C11 C19 C18 -179.37(15) . . . . ?
C10 C11 C19 C20 -6.5(3) . . . . ?
C11 C12 C13 C14 -174.54(16) . . . . ?
C11 C12 C17 C16 173.88(14) . . . . ?
C11 C12 C17 C18 -0.61(17) . . . . ?
C11 C19 C20 C21 175.66(17) . . . . ?
C12 C11 C19 C18 2.36(18) . . . . ?
C12 C11 C19 C20 175.19(16) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C17 C18 C19 1.93(16) . . . . ?
C12 C17 C18 C23 -179.27(17) . . . . ?
C13 C12 C17 C16 -2.9(2) . . . . ?
C13 C12 C17 C18 -177.36(15) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 2.2(2) . . . . ?
C15 C16 C17 C18 174.85(16) . . . . ?
C16 C17 C18 C19 -171.31(17) . . . . ?
C16 C17 C18 C23 7.5(3) . . . . ?
C17 C12 C13 C14 1.5(2) . . . . ?
C17 C18 C19 C11 -2.68(17) . . . . ?
C17 C18 C19 C20 -176.19(14) . . . . ?
C17 C18 C23 C22 -160.49(17) . . . . ?
C17 C18 C23 C28 13.8(3) . . . . ?
C18 C19 C20 C21 -12.2(3) . . . . ?
C18 C23 C28 C29 158.82(18) . . . . ?
C18 C23 C28 C30 42.5(2) . . . . ?
C18 C23 C28 C31 -81.1(2) . . . . ?
C19 C11 C12 C13 175.37(16) . . . . ?
C19 C11 C12 C17 -1.09(18) . . . . ?
C19 C18 C23 C22 18.2(2) . . . . ?
C19 C18 C23 C28 -167.51(15) . . . . ?
C19 C20 C21 C22 -5.3(3) . . . . ?
C19 C20 C21 C24 -179.65(18) . . . . ?
C20 C21 C22 C23 29.8(2) . . . . ?
C20 C21 C22 O4 -145.89(19) . . . . ?
C20 C21 C24 C25 -21.1(3) . . . . ?
C20 C21 C24 C26 -140.3(2) . . . . ?
C20 C21 C24 C27 99.5(2) . . . . ?
C21 C22 C23 C18 -36.3(2) . . . . ?
C21 C22 C23 C28 148.80(16) . . . . ?
C22 C21 C24 C25 164.6(2) . . . . ?
C22 C21 C24 C26 45.4(3) . . . . ?
C22 C21 C24 C27 -74.8(2) . . . . ?
C22 C23 C28 C29 -27.1(2) . . . . ?
C22 C23 C28 C30 -143.40(16) . . . . ?
C22 C23 C28 C31 93.02(18) . . . . ?
C23 C18 C19 C11 178.29(14) . . . . ?
C23 C18 C19 C20 4.8(2) . . . . ?
C24 C21 C22 C23 -155.39(17) . . . . ?
C24 C21 C22 O4 28.9(3) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C33 C32 C37 C40 -179.43(19) . . . . ?
C33 C32 S1 O1 65.42(14) . . . . ?
C33 C32 S1 O2 -179.00(13) . . . . ?
C33 C32 S1 O3 -44.58(17) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C33 C34 C35 C39 -178.33(19) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C32 0.0(3) . . . . ?
C35 C36 C37 C40 -179.52(19) . . . . ?
C37 C32 C33 C34 -0.7(3) . . . . ?
C37 C32 C33 C38 179.77(17) . . . . ?
C37 C32 S1 O1 -117.58(14) . . . . ?
C37 C32 S1 O2 -2.00(18) . . . . ?
C37 C32 S1 O3 132.42(16) . . . . ?
C38 C33 C34 C35 178.74(18) . . . . ?
C39 C35 C36 C37 178.75(19) . . . . ?
O1 C9 C10 C5 -174.16(14) . . . . ?
O1 C9 C10 C11 11.3(2) . . . . ?
O4 C22 C23 C18 139.56(17) . . . . ?
O4 C22 C23 C28 -35.4(2) . . . . ?
S1 C32 C33 C34 176.26(13) . . . . ?
S1 C32 C33 C38 -3.2(2) . . . . ?
S1 C32 C37 C36 -175.74(13) . . . . ?
S1 C32 C37 C40 3.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 377.9 80.7 ?
2 0.000 0.500 0.500 377.9 80.7 ?
3 0.500 0.000 0.000 19.1 0.0 ?
4 0.500 0.500 0.500 19.1 0.0 ?

_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 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.879
####################################################################### 
# 
# 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_202111241
_database_code_depnum_ccdc_archive 'CCDC 2127166'
loop_
_audit_author_name
_audit_author_address
jing
;Chongqing Medical University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_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         '2(C31 H31 Br O2), C H4 O'
_chemical_formula_sum            'C63 H66 Br2 O5'
_chemical_formula_weight         1062.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2Br1
_chemical_oxdiff_usercomment     r
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'
Br Br -0.6763 1.2805 '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                   11.4412(3)
_cell_length_b                   13.3055(4)
_cell_length_c                   21.0185(6)
_cell_angle_alpha                107.066(2)
_cell_angle_beta                 90.028(2)
_cell_angle_gamma                112.861(3)
_cell_volume                     2794.59(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7580
_cell_measurement_theta_min      3.7890
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  11.00   0.50    5.00    --  -33.50   0.00-180.00  232
  2  ω    -66.00 -13.00   0.50    5.00    --  -33.50 -37.00 -60.00  106
  3  ω    -80.00 -36.00   0.50    5.00    --  -33.50 178.00-150.00   88
  4  ω     58.00 110.00   0.50    5.00    --   36.47 178.00 120.00  104
  5  ω     27.00  61.00   0.50    5.00    --   36.47  57.00-180.00   68
  6  ω     40.00  76.00   0.50    5.00    --   36.47 -99.00  60.00   72
  7  ω     67.00  98.00   0.50    5.00    --   36.47  37.00 -90.00   62
  8  ω     58.00  98.00   0.50    5.00    --   36.47 178.00 150.00   80
  9  ω     79.00 104.00   0.50    5.00    --   36.47  57.00 150.00   50
 10  ω     70.00  96.00   0.50    5.00    --   36.47-133.00 -71.00   52
 11  ω     30.00  56.00   0.50    5.00    --   36.47-133.00 -71.00   52
 12  ω     64.00  91.00   0.50    5.00    --   36.47  57.00-180.00   54
 13  ω     25.00  63.00   0.50    5.00    --   36.47  57.00 150.00   76
 14  ω     14.00  97.00   0.50    5.00    --   36.47  37.00 150.00  166
 15  ω     58.00  85.00   0.50    5.00    --   36.47 178.00  60.00   54
 16  ω     73.00 107.00   0.50    5.00    --   36.47 178.00 -60.00   68
 17  ω     61.00 108.00   0.50    5.00    --   36.47 178.00  30.00   94
 18  ω     15.00  57.00   0.50    5.00    --   36.47  37.00 -90.00   84
 19  ω    115.00 142.00   0.50   21.00    --  108.00 178.00  60.00   54
 20  ω     39.00 112.00   0.50   21.00    --  108.00 -45.00 -90.00  146
 21  ω     69.00 112.00   0.50   21.00    --  108.00-111.00-180.00   86
 22  ω     56.00 108.00   0.50   21.00    --  108.00 -94.00  90.00  104
 23  ω     82.00 112.00   0.50   21.00    --  108.00-111.00 -90.00   60
 24  ω     41.00 109.00   0.50   21.00    --  108.00 -94.00   0.00  136
 25  ω     38.00  63.00   0.50   21.00    --  108.00-111.00 -90.00   50
 26  ω     41.00 126.00   0.50   21.00    --  108.00 -45.00 150.00  170
 27  ω     93.00 157.00   0.50   21.00    --  108.00  45.00 -60.00  128
 28  ω    100.00 132.00   0.50   21.00    --  108.00 111.00-120.00   64
 29  ω     38.00 125.00   0.50   21.00    --  108.00 -45.00  60.00  174
 30  ω     83.00 119.00   0.50   21.00    --  108.00 -45.00 -60.00   72
 31  ω    106.00 167.00   0.50   21.00    --  108.00 111.00-150.00  122
 32  ω     40.00  70.00   0.50   21.00    --  108.00 -45.00 -60.00   60
 33  ω     56.00 136.00   0.50   21.00    --  108.00 -77.00-180.00  160
 34  ω     38.00 177.00   0.50   21.00    --  108.00   0.00-120.00  278
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0826007000
_diffrn_orient_matrix_UB_12      -0.0097359000
_diffrn_orient_matrix_UB_13      -0.0612549000
_diffrn_orient_matrix_UB_21      -0.0777852000
_diffrn_orient_matrix_UB_22      0.0540996000
_diffrn_orient_matrix_UB_23      0.0471848000
_diffrn_orient_matrix_UB_31      0.0940598000
_diffrn_orient_matrix_UB_32      0.1206329000
_diffrn_orient_matrix_UB_33      0.0009771000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7068
_reflns_number_total             9972
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.011
_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)+(0.1153P)²+1.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C32
 1.45 with sigma of 0.02
 O3A-C32A
 1.45 with sigma of 0.02
3. Rigid bond restraints
 Br1', C1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C1') \\sim Ueq, Uanis(Br1') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32A) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(C32) = Uanis(C32A)
5. Others
 Sof(O3A)=Sof(H3AA)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C23(H23), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'),
  C10'(H10'), C11'(H11'), C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'),
 C19'(H19'), C23'(H23')
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C25'(H25D,H25E,H25F),
 C26'(H26D,H26E,H26F), C27'(H27D,H27E,H27F), C29'(H29D,H29E,H29F), C30'(H30D,
 H30E,H30F), C31'(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1'(H1'), O3(H3A), O3A(H3AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.56663(5) 0.43621(5) 0.07794(3) 0.0863(2) Uani 1 1 d . . . . .
O1 O 0.7833(3) 0.4882(3) 0.21771(13) 0.0666(7) Uani 1 1 d . . . . .
H1 H 0.7726 0.5085 0.2573 0.100 Uiso 1 1 calc GR . . . .
O2 O 0.6403(4) 0.0275(2) -0.11934(14) 0.0776(9) Uani 1 1 d . . . . .
C1 C 0.7323(4) 0.5552(3) 0.08918(19) 0.0553(8) Uani 1 1 d . . . . .
C2 C 0.7381(5) 0.6653(4) 0.0984(2) 0.0755(13) Uani 1 1 d . . . . .
H2 H 0.6631 0.6766 0.0963 0.091 Uiso 1 1 calc R . . . .
C3 C 0.8532(6) 0.7558(4) 0.1106(3) 0.0853(15) Uani 1 1 d . . . . .
H3 H 0.8567 0.8290 0.1165 0.102 Uiso 1 1 calc R . . . .
C4 C 0.9643(5) 0.7404(4) 0.1143(3) 0.0778(13) Uani 1 1 d . . . . .
H4 H 1.0429 0.8029 0.1223 0.093 Uiso 1 1 calc R . . . .
C5 C 0.9596(4) 0.6329(3) 0.1062(2) 0.0605(9) Uani 1 1 d . . . . .
H5 H 1.0356 0.6234 0.1091 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8417(3) 0.5360(3) 0.09342(16) 0.0464(7) Uani 1 1 d . . . . .
C7 C 0.8470(3) 0.4252(3) 0.09068(16) 0.0429(7) Uani 1 1 d . . . . .
C8 C 0.9224(3) 0.4304(3) 0.14999(16) 0.0445(7) Uani 1 1 d . . . . .
C9 C 0.8877(4) 0.4645(3) 0.21303(17) 0.0540(8) Uani 1 1 d . . . . .
C10 C 0.9558(5) 0.4699(4) 0.27038(19) 0.0687(11) Uani 1 1 d . . . . .
H10 H 0.9306 0.4933 0.3123 0.082 Uiso 1 1 calc R . . . .
C11 C 1.0571(5) 0.4417(4) 0.2655(2) 0.0733(12) Uani 1 1 d . . . . .
H11 H 1.0997 0.4446 0.3041 0.088 Uiso 1 1 calc R . . . .
C12 C 1.1003(4) 0.4077(3) 0.20290(19) 0.0561(9) Uani 1 1 d . . . . .
C13 C 1.0328(3) 0.4032(3) 0.14448(17) 0.0468(7) Uani 1 1 d . . . . .
C14 C 1.0822(4) 0.3731(3) 0.08266(19) 0.0530(8) Uani 1 1 d . . . . .
H14 H 1.0432 0.3723 0.0436 0.064 Uiso 1 1 calc R . . . .
C15 C 1.1858(4) 0.3454(4) 0.0800(2) 0.0673(11) Uani 1 1 d . . . . .
H15 H 1.2150 0.3247 0.0389 0.081 Uiso 1 1 calc R . . . .
C16 C 1.2481(4) 0.3476(4) 0.1370(3) 0.0740(12) Uani 1 1 d . . . . .
H16 H 1.3183 0.3283 0.1342 0.089 Uiso 1 1 calc R . . . .
C17 C 1.2064(4) 0.3780(4) 0.1971(2) 0.0687(11) Uani 1 1 d . . . . .
H17 H 1.2487 0.3793 0.2354 0.082 Uiso 1 1 calc R . . . .
C18 C 0.7904(3) 0.3252(3) 0.03767(16) 0.0437(7) Uani 1 1 d . . . . .
C19 C 0.7357(3) 0.3220(3) -0.02544(16) 0.0441(7) Uani 1 1 d . . . . .
H19 H 0.7356 0.3897 -0.0296 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6850(3) 0.2255(3) -0.07821(16) 0.0456(7) Uani 1 1 d . . . . .
C21 C 0.6857(4) 0.1182(3) -0.07197(17) 0.0502(8) Uani 1 1 d . . . . .
C22 C 0.7420(3) 0.1197(3) -0.00837(16) 0.0422(7) Uani 1 1 d . . . . .
C23 C 0.7877(3) 0.2187(3) 0.04257(15) 0.0427(7) Uani 1 1 d . . . . .
H23 H 0.8193 0.2186 0.0833 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6244(4) 0.2226(3) -0.14487(18) 0.0557(9) Uani 1 1 d . . . . .
C25 C 0.4812(4) 0.1422(4) -0.1571(2) 0.0749(12) Uani 1 1 d . . . . .
H25A H 0.4410 0.1664 -0.1190 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.4718 0.0648 -0.1637 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.4416 0.1454 -0.1964 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.6947(5) 0.1840(5) -0.2037(2) 0.0801(13) Uani 1 1 d . . . . .
H26A H 0.6539 0.1799 -0.2448 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.6917 0.1096 -0.2067 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.7822 0.2385 -0.1960 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.6347(5) 0.3417(4) -0.1418(2) 0.0808(14) Uani 1 1 d . . . . .
H27A H 0.5922 0.3689 -0.1056 0.121 Uiso 1 1 calc GR . . . .
H27B H 0.5951 0.3374 -0.1834 0.121 Uiso 1 1 calc GR . . . .
H27C H 0.7232 0.3938 -0.1345 0.121 Uiso 1 1 calc GR . . . .
C28 C 0.7488(4) 0.0094(3) -0.00226(18) 0.0516(8) Uani 1 1 d . . . . .
C29 C 0.8371(5) -0.0230(4) -0.0528(2) 0.0779(13) Uani 1 1 d . . . . .
H29A H 0.8462 -0.0896 -0.0487 0.117 Uiso 1 1 calc GR . . . .
H29B H 0.9196 0.0401 -0.0433 0.117 Uiso 1 1 calc GR . . . .
H29C H 0.8001 -0.0395 -0.0976 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.6151(5) -0.0895(4) -0.0154(3) 0.0787(13) Uani 1 1 d . . . . .
H30A H 0.5626 -0.0670 0.0164 0.118 Uiso 1 1 calc GR . . . .
H30B H 0.6228 -0.1565 -0.0108 0.118 Uiso 1 1 calc GR . . . .
H30C H 0.5766 -0.1069 -0.0601 0.118 Uiso 1 1 calc GR . . . .
C31 C 0.8096(5) 0.0308(4) 0.0680(2) 0.0705(12) Uani 1 1 d . . . . .
H31A H 0.7568 0.0506 0.1006 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.8930 0.0927 0.0775 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.8171 -0.0377 0.0700 0.106 Uiso 1 1 calc GR . . . .
Br1' Br 0.45710(5) 0.08967(6) 0.44582(4) 0.1050(3) Uani 1 1 d . U . . .
O1' O 0.3142(5) 0.1152(4) 0.31925(19) 0.1085(14) Uani 1 1 d . . . . .
H1' H 0.3535 0.1273 0.2878 0.163 Uiso 1 1 calc GR . . . .
O2' O 0.2742(3) 0.4592(2) 0.65168(13) 0.0660(7) Uani 1 1 d . . . . .
C1' C 0.2893(4) -0.0280(4) 0.4267(2) 0.0688(10) Uani 1 1 d . U . . .
C2' C 0.2804(5) -0.1382(4) 0.4174(3) 0.0880(15) Uani 1 1 d . . . . .
H2' H 0.3540 -0.1506 0.4223 0.106 Uiso 1 1 calc R . . . .
C3' C 0.1645(6) -0.2278(4) 0.4011(3) 0.0976(18) Uani 1 1 d . . . . .
H3' H 0.1587 -0.3019 0.3947 0.117 Uiso 1 1 calc R . . . .
C4' C 0.0550(5) -0.2101(4) 0.3940(3) 0.0900(16) Uani 1 1 d . . . . .
H4' H -0.0246 -0.2720 0.3832 0.108 Uiso 1 1 calc R . . . .
C5' C 0.0634(4) -0.1014(4) 0.4027(2) 0.0692(11) Uani 1 1 d . . . . .
H5' H -0.0109 -0.0903 0.3973 0.083 Uiso 1 1 calc R . . . .
C6' C 0.1832(4) -0.0051(3) 0.41977(18) 0.0534(8) Uani 1 1 d . . . . .
C7' C 0.1830(4) 0.1090(3) 0.42451(17) 0.0534(8) Uani 1 1 d . . . . .
C8' C 0.1257(4) 0.1122(3) 0.36193(18) 0.0606(10) Uani 1 1 d . . . . .
C9' C 0.1971(6) 0.1135(5) 0.3090(2) 0.0847(15) Uani 1 1 d . . . . .
C10' C 0.1472(8) 0.1157(6) 0.2485(3) 0.114(2) Uani 1 1 d . . . . .
H10' H 0.1957 0.1176 0.2130 0.137 Uiso 1 1 calc R . . . .
C11' C 0.0313(9) 0.1151(6) 0.2415(3) 0.118(3) Uani 1 1 d . . . . .
H11' H 0.0003 0.1148 0.2005 0.141 Uiso 1 1 calc R . . . .
C12' C -0.0468(7) 0.1149(5) 0.2934(3) 0.0937(18) Uani 1 1 d . . . . .
C13' C 0.0026(5) 0.1141(3) 0.3559(2) 0.0664(11) Uani 1 1 d . . . . .
C14' C -0.0748(5) 0.1145(4) 0.4077(2) 0.0777(13) Uani 1 1 d . . . . .
H14' H -0.0457 0.1128 0.4485 0.093 Uiso 1 1 calc R . . . .
C15' C -0.1916(6) 0.1172(6) 0.3995(3) 0.1021(18) Uani 1 1 d . . . . .
H15' H -0.2403 0.1192 0.4349 0.122 Uiso 1 1 calc R . . . .
C16' C -0.2389(8) 0.1170(7) 0.3375(5) 0.128(3) Uani 1 1 d . . . . .
H16' H -0.3192 0.1176 0.3318 0.153 Uiso 1 1 calc R . . . .
C17' C -0.1683(9) 0.1160(6) 0.2875(4) 0.125(3) Uani 1 1 d . . . . .
H17' H -0.2007 0.1160 0.2469 0.150 Uiso 1 1 calc R . . . .
C18' C 0.2253(4) 0.2020(3) 0.48106(17) 0.0496(8) Uani 1 1 d . . . . .
C19' C 0.2734(4) 0.1999(3) 0.54433(17) 0.0496(8) Uani 1 1 d . . . . .
H19' H 0.2806 0.1334 0.5459 0.060 Uiso 1 1 calc R . . . .
C20' C 0.3082(3) 0.2911(3) 0.60104(17) 0.0498(8) Uani 1 1 d . . . . .
C21' C 0.2825(3) 0.3907(3) 0.59978(17) 0.0499(8) Uani 1 1 d . . . . .
C22' C 0.2634(4) 0.4051(3) 0.53334(18) 0.0524(8) Uani 1 1 d . . . . .
C23' C 0.2309(4) 0.3113(3) 0.47900(17) 0.0538(8) Uani 1 1 d . . . . .
H23' H 0.2109 0.3171 0.4377 0.065 Uiso 1 1 calc R . . . .
C24' C 0.3703(4) 0.2917(4) 0.66611(19) 0.0630(10) Uani 1 1 d . . . . .
C25' C 0.4744(6) 0.4090(6) 0.7016(3) 0.1033(19) Uani 1 1 d . . . . .
H25D H 0.5384 0.4287 0.6726 0.155 Uiso 1 1 calc GR . . . .
H25E H 0.5127 0.4076 0.7418 0.155 Uiso 1 1 calc GR . . . .
H25F H 0.4383 0.4651 0.7129 0.155 Uiso 1 1 calc GR . . . .
C26' C 0.2701(6) 0.2608(5) 0.7131(2) 0.0915(16) Uani 1 1 d . . . . .
H26D H 0.2207 0.3059 0.7167 0.137 Uiso 1 1 calc GR . . . .
H26E H 0.3120 0.2765 0.7567 0.137 Uiso 1 1 calc GR . . . .
H26F H 0.2146 0.1805 0.6954 0.137 Uiso 1 1 calc GR . . . .
C27' C 0.4254(8) 0.2014(6) 0.6503(3) 0.121(3) Uani 1 1 d . . . . .
H27D H 0.3570 0.1261 0.6351 0.182 Uiso 1 1 calc GR . . . .
H27E H 0.4745 0.2096 0.6899 0.182 Uiso 1 1 calc GR . . . .
H27F H 0.4796 0.2115 0.6158 0.182 Uiso 1 1 calc GR . . . .
C28' C 0.2767(6) 0.5216(4) 0.5301(2) 0.0813(15) Uani 1 1 d . . . . .
C29' C 0.1699(9) 0.5526(7) 0.5608(4) 0.137(3) Uani 1 1 d . . . . .
H29D H 0.0887 0.4909 0.5404 0.205 Uiso 1 1 calc GR . . . .
H29E H 0.1742 0.6216 0.5531 0.205 Uiso 1 1 calc GR . . . .
H29F H 0.1793 0.5649 0.6082 0.205 Uiso 1 1 calc GR . . . .
C30' C 0.4056(8) 0.6132(5) 0.5674(4) 0.142(3) Uani 1 1 d . . . . .
H30D H 0.4083 0.6200 0.6142 0.214 Uiso 1 1 calc GR . . . .
H30E H 0.4173 0.6857 0.5623 0.214 Uiso 1 1 calc GR . . . .
H30F H 0.4727 0.5917 0.5494 0.214 Uiso 1 1 calc GR . . . .
C31' C 0.2686(9) 0.5197(5) 0.4569(3) 0.131(3) Uani 1 1 d . . . . .
H31D H 0.3391 0.5066 0.4371 0.196 Uiso 1 1 calc GR . . . .
H31E H 0.2720 0.5922 0.4554 0.196 Uiso 1 1 calc GR . . . .
H31F H 0.1896 0.4591 0.4324 0.196 Uiso 1 1 calc GR . . . .
O3 O 0.4869(9) 0.1439(7) 0.2327(4) 0.099(2) Uani 0.543(8) 1 d D . P A 1
H3A H 0.4212 0.1047 0.2062 0.148 Uiso 0.543(8) 1 calc GR . P A 1
C32 C 0.552(2) 0.253(3) 0.220(3) 0.134(5) Uani 0.543(8) 1 d D U P A 1
H32A H 0.6144 0.2466 0.1899 0.201 Uiso 0.543(8) 1 calc GR . P A 1
H32B H 0.5948 0.3126 0.2613 0.201 Uiso 0.543(8) 1 calc GR . P A 1
H32C H 0.4912 0.2712 0.1997 0.201 Uiso 0.543(8) 1 calc GR . P A 1
O3A O 0.4280(11) 0.1790(9) 0.2138(4) 0.099(2) Uani 0.457(8) 1 d D . P A 2
H3AA H 0.4002 0.1314 0.1764 0.148 Uiso 0.457(8) 1 calc GR . P A 2
C32A C 0.570(2) 0.235(4) 0.220(4) 0.134(5) Uani 0.457(8) 1 d D U P A 2
H32D H 0.5974 0.2154 0.1770 0.201 Uiso 0.457(8) 1 calc GR . P A 2
H32E H 0.6063 0.2095 0.2501 0.201 Uiso 0.457(8) 1 calc GR . P A 2
H32F H 0.5976 0.3172 0.2379 0.201 Uiso 0.457(8) 1 calc GR . P A 2


_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
Br1 C1 1.898(4) . ?
O1 H1 0.8200 . ?
O1 C9 1.346(5) . ?
O2 C21 1.235(4) . ?
C1 C2 1.395(6) . ?
C1 C6 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(5) . ?
C6 C7 1.484(5) . ?
C7 C8 1.485(4) . ?
C7 C18 1.375(5) . ?
C8 C9 1.381(5) . ?
C8 C13 1.439(5) . ?
C9 C10 1.403(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(6) . ?
C12 C13 1.424(5) . ?
C12 C17 1.410(6) . ?
C13 C14 1.428(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.448(4) . ?
C18 C23 1.440(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.341(5) . ?
C20 C21 1.475(5) . ?
C20 C24 1.547(4) . ?
C21 C22 1.476(4) . ?
C22 C23 1.338(5) . ?
C22 C28 1.540(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.539(6) . ?
C24 C26 1.545(6) . ?
C24 C27 1.525(6) . ?
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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.551(6) . ?
C28 C30 1.539(6) . ?
C28 C31 1.531(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Br1' C1' 1.895(4) . ?
O1' H1' 0.8200 . ?
O1' C9' 1.348(7) . ?
O2' C21' 1.230(4) . ?
C1' C2' 1.383(7) . ?
C1' C6' 1.379(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.353(8) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.377(8) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.369(7) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.419(6) . ?
C6' C7' 1.494(5) . ?
C7' C8' 1.488(5) . ?
C7' C18' 1.360(5) . ?
C8' C9' 1.382(7) . ?
C8' C13' 1.424(6) . ?
C9' C10' 1.407(8) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.331(10) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.411(10) . ?
C12' C13' 1.433(6) . ?
C12' C17' 1.402(11) . ?
C13' C14' 1.404(7) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.364(8) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.408(10) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.327(12) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.451(5) . ?
C18' C23' 1.444(5) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.352(5) . ?
C20' C21' 1.471(5) . ?
C20' C24' 1.538(5) . ?
C21' C22' 1.491(5) . ?
C22' C23' 1.342(5) . ?
C22' C28' 1.520(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.511(7) . ?
C24' C26' 1.527(7) . ?
C24' C27' 1.518(7) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' C29' 1.522(9) . ?
C28' C30' 1.522(9) . ?
C28' C31' 1.534(7) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O3 H3A 0.8200 . ?
O3 C32 1.457(19) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3A H3AA 0.8200 . ?
O3A C32A 1.487(19) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?

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 H1 109.5 . . ?
C2 C1 Br1 116.5(3) . . ?
C6 C1 Br1 121.9(3) . . ?
C6 C1 C2 121.4(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C7 126.0(3) . . ?
C5 C6 C7 117.1(3) . . ?
C6 C7 C8 114.4(3) . . ?
C18 C7 C6 124.1(3) . . ?
C18 C7 C8 121.5(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 118.3(3) . . ?
C13 C8 C7 122.3(3) . . ?
O1 C9 C8 118.0(3) . . ?
O1 C9 C10 120.7(3) . . ?
C8 C9 C10 121.3(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.1(4) . . ?
C17 C12 C11 122.1(4) . . ?
C17 C12 C13 119.8(4) . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 C14 116.6(3) . . ?
C14 C13 C8 123.5(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C7 C18 C19 122.6(3) . . ?
C7 C18 C23 120.2(3) . . ?
C23 C18 C19 117.1(3) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 C24 122.3(3) . . ?
C21 C20 C24 119.0(3) . . ?
O2 C21 C20 120.8(3) . . ?
O2 C21 C22 119.7(3) . . ?
C20 C21 C22 119.4(3) . . ?
C21 C22 C28 119.9(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C28 121.8(3) . . ?
C18 C23 H23 118.2 . . ?
C22 C23 C18 123.5(3) . . ?
C22 C23 H23 118.2 . . ?
C25 C24 C20 109.2(3) . . ?
C25 C24 C26 111.4(4) . . ?
C26 C24 C20 110.6(3) . . ?
C27 C24 C20 111.1(3) . . ?
C27 C24 C25 107.5(4) . . ?
C27 C24 C26 106.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 107.6(3) . . ?
C30 C28 C22 111.7(3) . . ?
C30 C28 C29 111.3(4) . . ?
C31 C28 C22 110.9(3) . . ?
C31 C28 C29 107.3(4) . . ?
C31 C28 C30 108.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9' O1' H1' 109.5 . . ?
C2' C1' Br1' 116.1(4) . . ?
C6' C1' Br1' 121.6(3) . . ?
C6' C1' C2' 122.3(4) . . ?
C1' C2' H2' 120.1 . . ?
C3' C2' C1' 119.9(5) . . ?
C3' C2' H2' 120.1 . . ?
C2' C3' H3' 119.8 . . ?
C2' C3' C4' 120.5(5) . . ?
C4' C3' H3' 119.8 . . ?
C3' C4' H4' 120.1 . . ?
C5' C4' C3' 119.9(5) . . ?
C5' C4' H4' 120.1 . . ?
C4' C5' H5' 119.3 . . ?
C4' C5' C6' 121.4(5) . . ?
C6' C5' H5' 119.3 . . ?
C1' C6' C5' 116.1(4) . . ?
C1' C6' C7' 126.5(4) . . ?
C5' C6' C7' 117.3(4) . . ?
C8' C7' C6' 114.1(3) . . ?
C18' C7' C6' 124.4(3) . . ?
C18' C7' C8' 121.5(3) . . ?
C9' C8' C7' 117.2(4) . . ?
C9' C8' C13' 120.5(4) . . ?
C13' C8' C7' 122.3(4) . . ?
O1' C9' C8' 117.0(4) . . ?
O1' C9' C10' 123.4(6) . . ?
C8' C9' C10' 119.6(6) . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' C9' 120.7(6) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' H11' 118.5 . . ?
C10' C11' C12' 123.0(5) . . ?
C12' C11' H11' 118.5 . . ?
C11' C12' C13' 117.4(6) . . ?
C17' C12' C11' 123.9(6) . . ?
C17' C12' C13' 118.7(6) . . ?
C8' C13' C12' 118.8(5) . . ?
C14' C13' C8' 123.8(4) . . ?
C14' C13' C12' 117.4(5) . . ?
C13' C14' H14' 119.2 . . ?
C15' C14' C13' 121.5(5) . . ?
C15' C14' H14' 119.2 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(7) . . ?
C16' C15' H15' 119.9 . . ?
C15' C16' H16' 120.1 . . ?
C17' C16' C15' 119.7(7) . . ?
C17' C16' H16' 120.1 . . ?
C12' C17' H17' 118.8 . . ?
C16' C17' C12' 122.5(6) . . ?
C16' C17' H17' 118.8 . . ?
C7' C18' C19' 123.2(3) . . ?
C7' C18' C23' 120.1(3) . . ?
C23' C18' C19' 116.7(3) . . ?
C18' C19' H19' 118.8 . . ?
C20' C19' C18' 122.4(3) . . ?
C20' C19' H19' 118.8 . . ?
C19' C20' C21' 118.2(3) . . ?
C19' C20' C24' 121.8(3) . . ?
C21' C20' C24' 120.0(3) . . ?
O2' C21' C20' 121.4(3) . . ?
O2' C21' C22' 120.5(3) . . ?
C20' C21' C22' 118.1(3) . . ?
C21' C22' C28' 119.6(3) . . ?
C23' C22' C21' 117.1(3) . . ?
C23' C22' C28' 123.3(3) . . ?
C18' C23' H23' 118.1 . . ?
C22' C23' C18' 123.7(3) . . ?
C22' C23' H23' 118.1 . . ?
C25' C24' C20' 110.5(4) . . ?
C25' C24' C26' 108.9(4) . . ?
C25' C24' C27' 109.9(5) . . ?
C26' C24' C20' 110.3(4) . . ?
C27' C24' C20' 109.9(3) . . ?
C27' C24' C26' 107.2(5) . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C22' C28' C29' 111.2(5) . . ?
C22' C28' C30' 109.4(5) . . ?
C22' C28' C31' 110.3(4) . . ?
C29' C28' C30' 109.6(6) . . ?
C29' C28' C31' 107.4(6) . . ?
C30' C28' C31' 109.0(6) . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28' C30' H30D 109.5 . . ?
C28' C30' H30E 109.5 . . ?
C28' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28' C31' H31D 109.5 . . ?
C28' C31' H31E 109.5 . . ?
C28' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 O3 H3A 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32A O3A H3AA 109.5 . . ?
O3A C32A H32D 109.5 . . ?
O3A C32A H32E 109.5 . . ?
O3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2' 0.82 1.96 2.773(4) 172.8 2_666
O1' H1' O3 0.82 1.90 2.680(9) 158.7 .
O1' H1' O3A 0.82 1.95 2.752(10) 167.3 .
O3 H3A O2 0.82 2.02 2.688(8) 138.4 2_655
O3A H3AA O2 0.82 1.97 2.689(10) 146.4 2_655

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
Br1 C1 C2 C3 176.3(4) . . . . ?
Br1 C1 C6 C5 -176.0(3) . . . . ?
Br1 C1 C6 C7 -0.6(5) . . . . ?
O1 C9 C10 C11 177.2(4) . . . . ?
O2 C21 C22 C23 -178.4(4) . . . . ?
O2 C21 C22 C28 2.4(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C6 C7 C8 -122.9(4) . . . . ?
C1 C6 C7 C18 58.7(5) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 C6 C7 174.1(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -175.4(4) . . . . ?
C5 C6 C7 C8 52.5(4) . . . . ?
C5 C6 C7 C18 -126.0(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C6 C7 C8 C9 58.8(4) . . . . ?
C6 C7 C8 C13 -120.0(3) . . . . ?
C6 C7 C18 C19 9.4(5) . . . . ?
C6 C7 C18 C23 -172.8(3) . . . . ?
C7 C8 C9 O1 2.1(5) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C7 C8 C13 C14 2.3(5) . . . . ?
C7 C18 C19 C20 177.3(3) . . . . ?
C7 C18 C23 C22 -175.4(3) . . . . ?
C8 C7 C18 C19 -169.0(3) . . . . ?
C8 C7 C18 C23 8.9(5) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C8 C13 C14 C15 -178.5(4) . . . . ?
C9 C8 C13 C12 2.4(5) . . . . ?
C9 C8 C13 C14 -176.5(3) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C10 C11 C12 C17 179.9(4) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C11 C12 C13 C14 177.5(4) . . . . ?
C11 C12 C17 C16 -178.8(4) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C13 C8 C9 O1 -179.1(3) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C13 C12 C17 C16 1.5(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C12 0.0(7) . . . . ?
C17 C12 C13 C8 178.3(3) . . . . ?
C17 C12 C13 C14 -2.8(5) . . . . ?
C18 C7 C8 C9 -122.7(4) . . . . ?
C18 C7 C8 C13 58.5(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C24 178.8(3) . . . . ?
C19 C18 C23 C22 2.5(5) . . . . ?
C19 C20 C21 O2 -179.8(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C19 C20 C24 C25 -116.8(4) . . . . ?
C19 C20 C24 C26 120.3(4) . . . . ?
C19 C20 C24 C27 1.7(6) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C20 C21 C22 C28 -177.3(3) . . . . ?
C21 C20 C24 C25 62.4(5) . . . . ?
C21 C20 C24 C26 -60.6(5) . . . . ?
C21 C20 C24 C27 -179.2(4) . . . . ?
C21 C22 C23 C18 -3.1(5) . . . . ?
C21 C22 C28 C29 63.4(4) . . . . ?
C21 C22 C28 C30 -59.1(4) . . . . ?
C21 C22 C28 C31 -179.5(4) . . . . ?
C23 C18 C19 C20 -0.7(5) . . . . ?
C23 C22 C28 C29 -115.8(4) . . . . ?
C23 C22 C28 C30 121.8(4) . . . . ?
C23 C22 C28 C31 1.3(5) . . . . ?
C24 C20 C21 O2 1.0(6) . . . . ?
C24 C20 C21 C22 -179.4(3) . . . . ?
C28 C22 C23 C18 176.0(3) . . . . ?
Br1' C1' C2' C3' -177.6(5) . . . . ?
Br1' C1' C6' C5' 177.4(3) . . . . ?
Br1' C1' C6' C7' 1.3(6) . . . . ?
O1' C9' C10' C11' -179.3(6) . . . . ?
O2' C21' C22' C23' -158.1(4) . . . . ?
O2' C21' C22' C28' 19.9(6) . . . . ?
C1' C2' C3' C4' -0.3(10) . . . . ?
C1' C6' C7' C8' 118.5(5) . . . . ?
C1' C6' C7' C18' -64.4(6) . . . . ?
C2' C1' C6' C5' 0.1(7) . . . . ?
C2' C1' C6' C7' -176.0(4) . . . . ?
C2' C3' C4' C5' 0.7(10) . . . . ?
C3' C4' C5' C6' -0.7(9) . . . . ?
C4' C5' C6' C1' 0.3(7) . . . . ?
C4' C5' C6' C7' 176.8(5) . . . . ?
C5' C6' C7' C8' -57.6(5) . . . . ?
C5' C6' C7' C18' 119.6(4) . . . . ?
C6' C1' C2' C3' -0.2(9) . . . . ?
C6' C7' C8' C9' -74.1(5) . . . . ?
C6' C7' C8' C13' 106.0(4) . . . . ?
C6' C7' C18' C19' -1.4(6) . . . . ?
C6' C7' C18' C23' 174.9(4) . . . . ?
C7' C8' C9' O1' -1.9(7) . . . . ?
C7' C8' C9' C10' 179.5(5) . . . . ?
C7' C8' C13' C12' -178.8(4) . . . . ?
C7' C8' C13' C14' 0.7(6) . . . . ?
C7' C18' C19' C20' -176.1(4) . . . . ?
C7' C18' C23' C22' 175.5(4) . . . . ?
C8' C7' C18' C19' 175.6(4) . . . . ?
C8' C7' C18' C23' -8.2(6) . . . . ?
C8' C9' C10' C11' -0.8(10) . . . . ?
C8' C13' C14' C15' 179.5(5) . . . . ?
C9' C8' C13' C12' 1.3(6) . . . . ?
C9' C8' C13' C14' -179.2(4) . . . . ?
C9' C10' C11' C12' 1.5(11) . . . . ?
C10' C11' C12' C13' -0.7(10) . . . . ?
C10' C11' C12' C17' 179.0(7) . . . . ?
C11' C12' C13' C8' -0.7(7) . . . . ?
C11' C12' C13' C14' 179.7(5) . . . . ?
C11' C12' C17' C16' -179.3(7) . . . . ?
C12' C13' C14' C15' -1.0(7) . . . . ?
C13' C8' C9' O1' 178.0(4) . . . . ?
C13' C8' C9' C10' -0.6(7) . . . . ?
C13' C12' C17' C16' 0.4(11) . . . . ?
C13' C14' C15' C16' 1.5(9) . . . . ?
C14' C15' C16' C17' -1.1(12) . . . . ?
C15' C16' C17' C12' 0.1(13) . . . . ?
C17' C12' C13' C8' 179.6(5) . . . . ?
C17' C12' C13' C14' 0.0(7) . . . . ?
C18' C7' C8' C9' 108.6(5) . . . . ?
C18' C7' C8' C13' -71.3(5) . . . . ?
C18' C19' C20' C21' 7.0(6) . . . . ?
C18' C19' C20' C24' -174.4(4) . . . . ?
C19' C18' C23' C22' -8.1(6) . . . . ?
C19' C20' C21' O2' 157.5(4) . . . . ?
C19' C20' C21' C22' -21.0(5) . . . . ?
C19' C20' C24' C25' 141.1(5) . . . . ?
C19' C20' C24' C26' -98.4(5) . . . . ?
C19' C20' C24' C27' 19.5(6) . . . . ?
C20' C21' C22' C23' 20.4(5) . . . . ?
C20' C21' C22' C28' -161.6(4) . . . . ?
C21' C20' C24' C25' -40.3(6) . . . . ?
C21' C20' C24' C26' 80.2(5) . . . . ?
C21' C20' C24' C27' -161.9(5) . . . . ?
C21' C22' C23' C18' -5.9(6) . . . . ?
C21' C22' C28' C29' -67.6(6) . . . . ?
C21' C22' C28' C30' 53.6(6) . . . . ?
C21' C22' C28' C31' 173.4(5) . . . . ?
C23' C18' C19' C20' 7.5(6) . . . . ?
C23' C22' C28' C29' 110.2(6) . . . . ?
C23' C22' C28' C30' -128.6(5) . . . . ?
C23' C22' C28' C31' -8.8(8) . . . . ?
C24' C20' C21' O2' -21.2(6) . . . . ?
C24' C20' C21' C22' 160.3(4) . . . . ?
C28' C22' C23' C18' 176.3(4) . . . . ?


_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.916
