# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_lyl1012_bottle
_database_code_depnum_ccdc_archive 'CCDC 2543554'
_audit_update_record             
;
2026-04-03 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 N O'
_chemical_formula_sum            'C31 H27 N O'
_chemical_formula_weight         429.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Cl'
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'
N N 0.0311 0.0180 '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                   8.3864(2)
_cell_length_b                   14.4416(3)
_cell_length_c                   19.3968(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.095(2)
_cell_angle_gamma                90
_cell_volume                     2312.84(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      72.4780
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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     40.00  66.00   0.50    0.20    --   43.12-126.00-180.00   52
  2  ω    -67.00 -29.00   0.50    0.65    -- -103.00  77.00 -60.00   76
  3  ω    -72.00 -32.00   0.50    0.65    -- -103.00  77.00  90.00   80
  4  ω    -89.00 -40.00   0.50    0.65    -- -103.00 126.00 120.00   98
  5  ω    -27.00  32.00   0.50    0.20    --  -43.12  46.00 107.00  118
  6  ω    -14.00  34.00   0.50    0.20    --  -43.12  38.00-120.00   96
  7  ω   -118.00 -32.00   0.50    0.20    --  -43.12 -46.00 -42.00  172
  8  ω   -162.00-104.00   0.50    0.65    -- -103.00 -30.00-180.00  116
  9  ω   -130.00 -88.00   0.50    0.65    -- -103.00 -15.00-180.00   84
 10  ω   -121.00 -93.00   0.50    0.65    -- -103.00 -15.00-150.00   56
 11  ω   -120.00 -89.00   0.50    0.65    -- -103.00 -15.00-120.00   62
 12  ω   -167.00 -91.00   0.50    0.65    -- -103.00 -46.00 -42.00  152
 13  ω   -119.00 -93.00   0.50    0.65    -- -103.00 -15.00   0.00   52
 14  ω    -24.00   1.00   0.50    0.20    --   43.12 -46.00 -42.00   50
 15  ω    -33.00  20.00   0.50    0.20    --   43.12 -38.00   0.00  106
 16  ω     36.00  69.00   0.50    0.65    --  107.57 -77.00  90.00   66
 17  ω     36.00  71.00   0.50    0.65    --  107.57 -77.00 120.00   70
 18  ω     36.00  77.00   0.50    0.65    --  107.57 -77.00   0.00   82
 19  ω     36.00  61.00   0.50    0.65    --  107.57 -77.00 -30.00   50
 20  ω    -33.00  22.00   0.50    0.20    --   43.12 -38.00-180.00  110
 21  ω     41.00  76.00   0.50    0.65    --  107.57 -77.00-180.00   70
 22  ω     38.00  75.00   0.50    0.65    --  107.57 -77.00-150.00   74
 23  ω    108.00 135.00   0.50    0.65    --  107.57  15.00  30.00   54
 24  ω    135.00 171.00   0.50    0.65    --  107.57  46.00 107.00   72
 25  ω    100.00 132.00   0.50    0.65    --  107.57  15.00  90.00   64
 26  ω     63.00  89.00   0.50    0.20    --   43.12  46.00 107.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0721422000
_diffrn_orient_matrix_UB_12      0.0510045000
_diffrn_orient_matrix_UB_13      -0.0571641000
_diffrn_orient_matrix_UB_21      0.1435687000
_diffrn_orient_matrix_UB_22      0.0325626000
_diffrn_orient_matrix_UB_23      0.0554638000
_diffrn_orient_matrix_UB_31      0.0949576000
_diffrn_orient_matrix_UB_32      -0.0878550000
_diffrn_orient_matrix_UB_33      -0.0126511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3786
_reflns_number_total             4072
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+2.0686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O2)=Sof(H2)=Sof(H24A)=1-FVAR(1)
 Sof(O1)=Sof(H1)=Sof(H24)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C24(H24), C24(H24A)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
 C27(H27), C29(H29), C30(H30)
3.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
3.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
3.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 -0.0188(3) 0.16537(13) 0.80758(12) 0.0301(7) Uani 0.779(5) 1 d . . P A 1
H1 H -0.085152 0.121835 0.807676 0.045 Uiso 0.779(5) 1 calc R U P A 1
O2 O -0.0480(8) 0.1438(5) 0.7433(4) 0.028(2) Uani 0.221(5) 1 d . . P A 2
H2 H -0.083833 0.089650 0.736277 0.042 Uiso 0.221(5) 1 calc R U P A 2
N1 N 0.2504(2) 0.53304(12) 0.66684(10) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.3986(3) 0.64054(15) 0.60511(12) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.5094(3) 0.64708(17) 0.55917(13) 0.0313(5) Uani 1 1 d . . . . .
H2A H 0.549643 0.592142 0.541454 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5610(3) 0.73210(18) 0.53915(14) 0.0376(6) Uani 1 1 d . . . . .
H3 H 0.639025 0.735443 0.509136 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4993(3) 0.81197(18) 0.56278(14) 0.0393(6) Uani 1 1 d . . . . .
H4 H 0.533242 0.870594 0.548478 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3877(3) 0.80690(17) 0.60737(13) 0.0373(6) Uani 1 1 d . . . . .
H5 H 0.344954 0.862365 0.623152 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3375(3) 0.72235(16) 0.62937(13) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.262163 0.719750 0.660640 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3483(3) 0.54830(15) 0.62395(12) 0.0260(5) Uani 1 1 d . . . . .
H7 H 0.390733 0.496321 0.603175 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1999(3) 0.44090(14) 0.67506(12) 0.0234(5) Uani 1 1 d . . . . .
C9 C 0.1774(3) 0.40108(14) 0.73592(12) 0.0244(5) Uani 1 1 d . . . . .
C10 C 0.2070(3) 0.44171(14) 0.80667(12) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.1161(3) 0.41214(16) 0.85694(13) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.038378 0.364207 0.845432 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1378(3) 0.45166(17) 0.92290(13) 0.0349(6) Uani 1 1 d . . . . .
H12 H 0.073943 0.431326 0.955894 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2523(3) 0.52087(16) 0.94113(13) 0.0342(6) Uani 1 1 d . . . . .
H13 H 0.266790 0.548165 0.986363 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3450(3) 0.54967(15) 0.89284(13) 0.0315(5) Uani 1 1 d . . . . .
H14 H 0.424644 0.596350 0.905290 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3228(3) 0.51112(15) 0.82650(13) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.387136 0.532059 0.793874 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1996(3) 0.22481(14) 0.76005(12) 0.0244(5) Uani 1 1 d . . . . .
H16A H 0.285462 0.206717 0.733590 0.029 Uiso 1 1 calc R U . . .
H16B H 0.252834 0.245634 0.807104 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1012(3) 0.30616(14) 0.72185(12) 0.0247(5) Uani 1 1 d . . . . .
H17 H -0.007409 0.307196 0.736390 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0755(3) 0.30009(14) 0.64276(12) 0.0243(5) Uani 1 1 d . . . . .
C19 C -0.0040(3) 0.23367(16) 0.59795(13) 0.0291(5) Uani 1 1 d . . . . .
H19 H -0.044319 0.178960 0.615995 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0240(3) 0.24839(16) 0.52597(13) 0.0306(5) Uani 1 1 d . . . . .
H20 H -0.078109 0.203106 0.494832 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0339(3) 0.32812(16) 0.49906(13) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.018298 0.337179 0.449825 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1149(3) 0.39506(15) 0.54383(12) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.154842 0.449777 0.525640 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1361(3) 0.38006(14) 0.61567(12) 0.0246(5) Uani 1 1 d . . . . .
C24 C 0.0945(3) 0.14093(17) 0.76773(17) 0.0417(7) Uani 1 1 d . . . . .
H24 H 0.033653 0.126462 0.719862 0.050 Uiso 0.779(5) 1 calc R U P A 1
H24A H 0.077309 0.159159 0.815617 0.050 Uiso 0.221(5) 1 calc R U P A 2
C25 C 0.1887(3) 0.05426(15) 0.79357(13) 0.0295(5) Uani 1 1 d . . . . .
C26 C 0.2797(3) 0.01003(17) 0.74936(13) 0.0337(5) Uani 1 1 d . . . . .
H26 H 0.288893 0.037444 0.705708 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3562(3) -0.07313(16) 0.76848(13) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.419478 -0.101394 0.738184 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3424(3) -0.11618(15) 0.83124(12) 0.0279(5) Uani 1 1 d . . . . .
C29 C 0.1800(3) 0.01273(15) 0.85709(13) 0.0284(5) Uani 1 1 d . . . . .
H29 H 0.121599 0.042351 0.888632 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2553(3) -0.07159(15) 0.87547(12) 0.0276(5) Uani 1 1 d . . . . .
H30 H 0.246744 -0.098984 0.919199 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4183(3) -0.20999(17) 0.84932(15) 0.0394(6) Uani 1 1 d . . . . .
H31A H 0.395002 -0.230217 0.894747 0.059 Uiso 1 1 calc R U . . .
H31B H 0.535807 -0.205681 0.851743 0.059 Uiso 1 1 calc R U . . .
H31C H 0.373429 -0.254871 0.813201 0.059 Uiso 1 1 calc R U . . .


_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 H1 0.8400 . ?
O1 C24 1.372(3) . ?
O2 H2 0.8400 . ?
O2 C24 1.207(7) . ?
N1 C7 1.286(3) . ?
N1 C8 1.414(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.402(3) . ?
C1 C7 1.463(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.356(3) . ?
C8 C23 1.473(3) . ?
C9 C10 1.473(3) . ?
C9 C17 1.517(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.402(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(3) . ?
C16 C24 1.520(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.514(3) . ?
C18 C19 1.385(3) . ?
C18 C23 1.400(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C25 1.518(3) . ?
C25 C26 1.398(4) . ?
C25 C29 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 C30 1.380(3) . ?
C28 C31 1.512(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C24 O1 H1 109.5 . . ?
C24 O2 H2 109.5 . . ?
C7 N1 C8 118.17(19) . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 C7 118.3(2) . . ?
C6 C1 C7 123.0(2) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C1 124.2(2) . . ?
N1 C7 H7 117.9 . . ?
C1 C7 H7 117.9 . . ?
N1 C8 C23 123.24(19) . . ?
C9 C8 N1 126.0(2) . . ?
C9 C8 C23 109.94(19) . . ?
C8 C9 C10 128.0(2) . . ?
C8 C9 C17 110.2(2) . . ?
C10 C9 C17 121.63(19) . . ?
C11 C10 C9 120.1(2) . . ?
C15 C10 C9 122.4(2) . . ?
C15 C10 C11 117.5(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C24 C16 H16A 109.1 . . ?
C24 C16 H16B 109.1 . . ?
C24 C16 C17 112.48(18) . . ?
C9 C17 C16 115.31(18) . . ?
C9 C17 H17 108.2 . . ?
C16 C17 H17 108.2 . . ?
C18 C17 C9 102.44(17) . . ?
C18 C17 C16 114.24(18) . . ?
C18 C17 H17 108.2 . . ?
C19 C18 C17 130.1(2) . . ?
C19 C18 C23 120.2(2) . . ?
C23 C18 C17 109.62(18) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C8 107.73(19) . . ?
C22 C23 C8 131.0(2) . . ?
C22 C23 C18 120.9(2) . . ?
O1 C24 C16 108.7(2) . . ?
O1 C24 H24 106.6 . . ?
O1 C24 C25 113.4(2) . . ?
O2 C24 C16 119.0(4) . . ?
O2 C24 H24A 93.5 . . ?
O2 C24 C25 125.5(4) . . ?
C16 C24 H24 106.6 . . ?
C16 C24 H24A 93.5 . . ?
C25 C24 C16 114.4(2) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 H24A 93.5 . . ?
C26 C25 C24 118.8(2) . . ?
C29 C25 C24 123.1(2) . . ?
C29 C25 C26 117.9(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C31 120.5(2) . . ?
C30 C28 C27 118.1(2) . . ?
C30 C28 C31 121.4(2) . . ?
C25 C29 H29 119.5 . . ?
C25 C29 C30 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C30 C29 121.1(2) . . ?
C28 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
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 C24 C25 C26 165.3(2) . . . . ?
O1 C24 C25 C29 -9.9(4) . . . . ?
O2 C24 C25 C26 98.4(5) . . . . ?
O2 C24 C25 C29 -76.8(6) . . . . ?
N1 C8 C9 C10 -3.2(4) . . . . ?
N1 C8 C9 C17 172.24(19) . . . . ?
N1 C8 C23 C18 -171.07(19) . . . . ?
N1 C8 C23 C22 1.7(4) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C7 N1 178.3(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C7 N1 -3.6(4) . . . . ?
C7 N1 C8 C9 141.8(2) . . . . ?
C7 N1 C8 C23 -49.7(3) . . . . ?
C7 C1 C2 C3 179.7(2) . . . . ?
C7 C1 C6 C5 -178.1(2) . . . . ?
C8 N1 C7 C1 173.9(2) . . . . ?
C8 C9 C10 C11 151.5(2) . . . . ?
C8 C9 C10 C15 -27.5(4) . . . . ?
C8 C9 C17 C16 121.8(2) . . . . ?
C8 C9 C17 C18 -2.9(2) . . . . ?
C9 C8 C23 C18 -1.0(2) . . . . ?
C9 C8 C23 C22 171.8(2) . . . . ?
C9 C10 C11 C12 -177.7(2) . . . . ?
C9 C10 C15 C14 178.3(2) . . . . ?
C9 C17 C18 C19 -173.0(2) . . . . ?
C9 C17 C18 C23 2.2(2) . . . . ?
C10 C9 C17 C16 -62.4(3) . . . . ?
C10 C9 C17 C18 172.89(19) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C10 C15 C14 -0.8(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C10 -0.4(4) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C16 C17 C18 C19 61.6(3) . . . . ?
C16 C17 C18 C23 -123.17(19) . . . . ?
C16 C24 C25 C26 -69.2(3) . . . . ?
C16 C24 C25 C29 115.6(3) . . . . ?
C17 C9 C10 C11 -23.4(3) . . . . ?
C17 C9 C10 C15 157.5(2) . . . . ?
C17 C16 C24 O1 -61.9(3) . . . . ?
C17 C16 C24 O2 1.7(5) . . . . ?
C17 C16 C24 C25 170.2(2) . . . . ?
C17 C18 C19 C20 174.1(2) . . . . ?
C17 C18 C23 C8 -0.9(2) . . . . ?
C17 C18 C23 C22 -174.5(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C8 174.8(2) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C8 -172.8(2) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C23 C8 C9 C10 -172.9(2) . . . . ?
C23 C8 C9 C17 2.5(2) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C24 C16 C17 C9 157.5(2) . . . . ?
C24 C16 C17 C18 -84.1(2) . . . . ?
C24 C25 C26 C27 -174.6(2) . . . . ?
C24 C25 C29 C30 173.4(2) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C25 C29 C30 C28 0.6(3) . . . . ?
C26 C25 C29 C30 -1.8(3) . . . . ?
C26 C27 C28 C30 -2.7(4) . . . . ?
C26 C27 C28 C31 176.2(2) . . . . ?
C27 C28 C30 C29 1.7(3) . . . . ?
C29 C25 C26 C27 0.9(4) . . . . ?
C31 C28 C30 C29 -177.2(2) . . . . ?


_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 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_exp_5837
_database_code_depnum_ccdc_archive 'CCDC 2543553'
_audit_update_record             
;
2026-04-03 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2025-03-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 Br Cl N O'
_chemical_formula_sum            'C34 H23 Br Cl N O'
_chemical_formula_weight         576.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br Cl'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   12.1151(5)
_cell_length_b                   15.8127(7)
_cell_length_c                   16.5131(9)
_cell_angle_alpha                112.965(5)
_cell_angle_beta                 108.163(4)
_cell_angle_gamma                97.537(4)
_cell_volume                     2649.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6057
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      73.0450
_cell_measurement_theta_min      3.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17458
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    5.00    --  -40.73  38.00-120.00   94
  2  ω      5.00  47.00   1.00   10.00    --   40.73 -99.00  30.00   42
  3  ω     30.00  81.00   1.00   10.00    --   40.73 -99.00  60.00   51
  4  ω     26.00  86.00   1.00   10.00    --   40.73-125.00 -60.00   60
  5  ω     80.00 111.00   1.00   10.00    --  106.95-125.00 -90.00   31
  6  ω     66.00 136.00   1.00   10.00    --  106.95 -61.00   0.00   70
  7  ω     82.00 109.00   1.00   10.00    --  106.95-125.00  90.00   27
  8  ω     75.00 109.00   1.00   10.00    --  106.95 -94.00  90.00   34
  9  ω     42.00  70.00   1.00   10.00    --  106.95 -30.00 120.00   28
 10  ω     36.00 127.00   1.00   10.00    --  106.95 -61.00 120.00   91
 11  ω     86.00 178.00   1.00   10.00    --  106.95  45.00  90.00   92
 12  ω    113.00 140.00   1.00   10.00    --  106.95 125.00  60.00   27
 13  ω     84.00 178.00   1.00   10.00    --  106.95  77.00  30.00   94
 14  ω     90.00 176.00   1.00   10.00    --  106.95  45.00   0.00   86
 15  ω     91.00 139.00   1.00   10.00    --  106.95  45.00 150.00   48
 16  ω     35.00 124.00   1.00   10.00    --  106.95 -61.00 -60.00   89
 17  ω     57.00 120.00   1.00   10.00    --  106.95-125.00 -30.00   63
 18  ω      1.00  30.00   1.00   10.00    --   40.73 -99.00   0.00   29
 19  ω   -121.00  -1.00   1.00   10.00    --  -40.73 -19.00  60.00  120
 20  ω    -42.00 -17.00   1.00   10.00    --  -41.77 -38.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0905166000
_diffrn_orient_matrix_UB_12      0.0910010000
_diffrn_orient_matrix_UB_13      0.0199129000
_diffrn_orient_matrix_UB_21      -0.0194656000
_diffrn_orient_matrix_UB_22      -0.0444327000
_diffrn_orient_matrix_UB_23      -0.1064454000
_diffrn_orient_matrix_UB_31      -0.1047358000
_diffrn_orient_matrix_UB_32      0.0442791000
_diffrn_orient_matrix_UB_33      -0.0216036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6215
_reflns_number_total             9290
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1211
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+38.8894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C56-C67 \\sim C56-C57
 with sigma of 0.02
 C17-C16 \\sim C54-C77
 with sigma of 0.02
 C74-C73 \\sim C60-C61
 with sigma of 0.02
 C74-C69 \\sim C60-C59
 with sigma of 0.02
 C74-C75 \\sim C60-C65
 with sigma of 0.02
 C20-C21 \\sim C82-C87
 with sigma of 0.02
 C73-C72 \\sim C61-C62
 with sigma of 0.02
 C19-C18 \\sim C42-C86
 with sigma of 0.02
 C72-C71 \\sim C62-C63
 with sigma of 0.02
 C20-C12 \\sim C82-C83
 with sigma of 0.04
 C71-C70 \\sim C63-C64
 with sigma of 0.02
 C19-C21 \\sim C42-C87
 with sigma of 0.04
 C17-C15 \\sim C54-C85
 with sigma of 0.04
 C70-C69 \\sim C64-C59
 with sigma of 0.02
 C11-C13 \\sim C11-C01{
 with sigma of 0.04
 C69-C68 \\sim C59-C58
 with sigma of 0.02
 C20-C19 \\sim C82-C42
 with sigma of 0.02
 C18-C17 \\sim C86-C54
 with sigma of 0.02
 C16-C15 \\sim C77-C85
 with sigma of 0.02
 C67-C68 \\sim C57-C58
 with sigma of 0.02
 C12-C21 \\sim C83-C87
 with sigma of 0.02
 C67-C76 \\sim C57-C66
 with sigma of 0.02
 C13-C14 \\sim C01{-C84
 with sigma of 0.02
 C20-C18 \\sim C82-C86
 with sigma of 0.04
 C76-C75 \\sim C66-C65
 with sigma of 0.02
 C19-C17 \\sim C42-C54
 with sigma of 0.04
 C16-C14 \\sim C77-C84
 with sigma of 0.04
 C56-C68 \\sim C56-C58
 with sigma of 0.04
 C15-C13 \\sim C85-C01{
 with sigma of 0.04
 C56-C76 \\sim C56-C66
 with sigma of 0.04
 C12-C14 \\sim C83-C84
 with sigma of 0.04
 C74-C72 \\sim C60-C62
 with sigma of 0.04
 C74-C70 \\sim C60-C64
 with sigma of 0.04
 C74-C68 \\sim C60-C58
 with sigma of 0.04
 C74-C76 \\sim C60-C66
 with sigma of 0.04
 C20-C15 \\sim C82-C85
 with sigma of 0.02
 C73-C71 \\sim C61-C63
 with sigma of 0.04
 C73-C69 \\sim C61-C59
 with sigma of 0.04
 C73-C75 \\sim C61-C65
 with sigma of 0.04
 C15-C14 \\sim C85-C84
 with sigma of 0.02
 C12-C11 \\sim C83-C11
 with sigma of 0.02
 C12-C13 \\sim C83-C01{
 with sigma of 0.02
 C72-C70 \\sim C62-C64
 with sigma of 0.04
 C20-C16 \\sim C82-C77
 with sigma of 0.04
 C20-C14 \\sim C82-C84
 with sigma of 0.04
 C71-C69 \\sim C63-C59
 with sigma of 0.04
 C19-C15 \\sim C42-C85
 with sigma of 0.04
 C70-C68 \\sim C64-C58
 with sigma of 0.04
 C18-C16 \\sim C86-C77
 with sigma of 0.04
 C15-C21 \\sim C85-C87
 with sigma of 0.04
 C69-C67 \\sim C59-C57
 with sigma of 0.04
 C69-C75 \\sim C59-C65
 with sigma of 0.04
 C11-C21 \\sim C11-C87
 with sigma of 0.04
 C21-C13 \\sim C87-C01{
 with sigma of 0.04
 C67-C75 \\sim C57-C65
 with sigma of 0.04
 C68-C76 \\sim C58-C66
 with sigma of 0.04
 Br82-C80 \\sim Br83-C80
 with sigma of 0.02
 Br1-C25 \\sim Br2-C25
 with sigma of 0.02
 Cl2-C3 \\sim Cl1-C3
 with sigma of 0.02
3. Rigid bond restraints
 C56, O77
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
C56 \\sim O77: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
5. Rigid body (RIGU) restrains
 C74, C73, C72, C71, C70, C69, C67, C68, C76, C75, C58, C59, C64, C63, C62,
 C61, C60, C65, C66, C57, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C20, C19, C18, C17, C16, C15, C12, C21, C13, C14, C83, C01{, C84, C85, C77,
 C54, C86, C42, C82, C87
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 Br1, C25, C24, C26, C23, C27, C22, C8, C7, C9, N1, C6, C1, C10, C28, C5, C2,
 C11, C29, C4, C3, C12, C83, O1, C30, C34, Cl1, C21, C13, C01{, C87, C31, C33,
 C20, C14, C84, C82, C32, C19, C15, C85, C42, C18, C16, C77, C86, C17, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 Br2, Br1, C25, C24, C26, C23, C27, C22, C8, C7, C9, N1, C6, C1, C10, C28, C5,
 C2, C11, C29, C4, C3, O1, C12, C83, C30, C34, Cl1, Cl2, C21, C13, C01{, C87,
 C31, C33, C20, C14, C84, C82, C32, C19, C15, C85, C42, C18, C16, C77, C86, C17,
  C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
6. Others
 Sof(C58)=Sof(H58)=Sof(C60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=
 Sof(H63)=Sof(C64)=Sof(H64)=Sof(C59)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=
 Sof(C57)=Sof(Br82)=Sof(Cl2)=Sof(Br2)=1-FVAR(1)
 Sof(Br83)=Sof(Br1)=Sof(C74)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=Sof(C71)=
 Sof(H71)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(C67)=Sof(C68)=Sof(H68)=Sof(C76)=
 Sof(H76)=Sof(Cl1)=Sof(C75)=Sof(H75)=FVAR(1)
 Sof(C83)=Sof(C01{)=Sof(H01{)=Sof(C84)=Sof(H84)=Sof(C82)=Sof(C42)=Sof(H42)=
 Sof(C86)=Sof(H86)=Sof(C54)=Sof(H54)=Sof(C77)=Sof(H77)=Sof(C85)=Sof(C87)=
 Sof(H87)=1-FVAR(2)
 Sof(C20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C16)=
 Sof(H16)=Sof(C15)=Sof(C12)=Sof(C21)=Sof(H21)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C38(H38), C9(H9)
7.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C10(H10A,H10B)
7.c Aromatic/amide H refined with riding coordinates:
 C51(H51), C50(H50), C43(H43), C53(H53), C78(H78), C45(H45), C81(H81),
 C79(H79), C19(H19), C18(H18), C17(H17), C16(H16), C35(H35), C27(H27), C2(H2),
 C49(H49), C28(H28), C30(H30), C23(H23), C4(H4), C73(H73), C72(H72), C71(H71),
 C70(H70), C47(H47), C48(H48), C5(H5), C46(H46), C34(H34), C24(H24), C26(H26),
 C31(H31), C33(H33), C32(H32), C68(H68), C76(H76), C21(H21), C13(H13), C14(H14),
  C75(H75), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C01{(H01{), C84(H84), C42(H42), C86(H86), C54(H54), C77(H77),
 C87(H87)
7.d Fitted hexagon refined as free rotating group:
 C20(C19,C18,C17,C16,C15), C74(C73,C72,C71,C70,C69), C60(C61,C62,C63,C64,C59),
 C82(C42,C86,C54,C77,C85)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br83 Br 0.90096(10) 0.82043(8) 0.37791(8) 0.0725(3) Uani 0.610(2) 1 d D . P A 1
Br1 Br 1.00532(9) 0.74870(8) 0.58812(9) 0.0741(4) Uani 0.610(2) 1 d D . P A 1
Cl54 Cl 0.30823(16) 1.13866(14) 0.85385(12) 0.0825(7) Uani 1 1 d . . . . .
N42 N 0.3452(4) 0.8398(3) 0.4292(3) 0.0501(14) Uani 1 1 d . . . . .
N1 N 0.4246(5) 0.6616(4) 0.6011(3) 0.0636(11) Uani 1 1 d . . . . .
O77 O 0.7329(4) 1.1227(3) 0.8646(3) 0.0751(6) Uani 1 1 d . U . . .
C40 C 0.3682(5) 0.9457(3) 0.5986(3) 0.0460(15) Uani 1 1 d . . . . .
C37 C 0.5422(5) 0.9264(3) 0.5679(3) 0.0457(15) Uani 1 1 d . . . . .
C38 C 0.5852(5) 0.9951(3) 0.6736(3) 0.0483(16) Uani 1 1 d . . . . .
H38 H 0.633536 1.056871 0.685677 0.058 Uiso 1 1 calc R U . . .
C51 C 0.2337(5) 1.0006(4) 0.6719(4) 0.0582(19) Uani 1 1 d . . . . .
H51 H 0.155225 0.998401 0.668626 0.070 Uiso 1 1 calc R U . . .
O1 O 0.3336(6) 0.3847(4) 0.1639(4) 0.104(2) Uani 1 1 d . . . . .
C41 C 0.4192(5) 0.8989(3) 0.5280(3) 0.0475(16) Uani 1 1 d . . . . .
C36 C 0.6261(5) 0.9010(3) 0.5223(4) 0.0501(16) Uani 1 1 d . . . . .
C39 C 0.4687(5) 1.0080(4) 0.6858(4) 0.0482(16) Uani 1 1 d . . . . .
C55 C 0.6598(5) 0.9636(4) 0.7405(4) 0.0553(18) Uani 1 1 d . . . . .
H55A H 0.718521 0.939151 0.716510 0.066 Uiso 1 1 calc R U . . .
H55B H 0.606844 0.910445 0.738427 0.066 Uiso 1 1 calc R U . . .
C50 C 0.2534(5) 0.9423(4) 0.5932(4) 0.0561(18) Uani 1 1 d . . . . .
H50 H 0.187721 0.900582 0.536260 0.067 Uiso 1 1 calc R U . . .
C44 C 0.1665(5) 0.7138(4) 0.3020(4) 0.0527(18) Uani 1 1 d . . . . .
C29 C 0.4058(6) 0.7753(4) 0.7389(4) 0.0584(10) Uani 1 1 d . . . . .
C43 C 0.2503(5) 0.7736(4) 0.4031(4) 0.0535(18) Uani 1 1 d . . . . .
H43 H 0.233295 0.762627 0.449889 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4506(6) 1.0650(4) 0.7642(4) 0.0560(18) Uani 1 1 d . . . . .
H53 H 0.516079 1.104654 0.822076 0.067 Uiso 1 1 calc R U . . .
C78 C 0.5899(5) 0.8248(4) 0.4308(4) 0.059(2) Uani 1 1 d . . . . .
H78 H 0.509010 0.788138 0.397570 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2564(6) 0.5444(4) 0.4373(4) 0.0577(11) Uani 1 1 d . . . . .
C22 C 0.5862(6) 0.6207(4) 0.4874(4) 0.0585(11) Uani 1 1 d . . . . .
C56 C 0.7285(6) 1.0388(5) 0.8456(4) 0.0729(5) Uani 1 1 d D U . . .
C1 C 0.2525(6) 0.4872(4) 0.3502(4) 0.0634(12) Uani 1 1 d . . . . .
C45 C 0.1852(6) 0.7288(4) 0.2295(4) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.251535 0.777248 0.243925 0.073 Uiso 1 1 calc R U . . .
C80 C 0.7922(6) 0.8550(5) 0.4383(4) 0.063(2) Uani 1 1 d D . . . .
C8 C 0.4548(5) 0.5825(3) 0.4531(4) 0.0518(10) Uani 1 1 d . . . . .
C81 C 0.8308(6) 0.9288(4) 0.5257(4) 0.065(2) Uani 1 1 d . . . . .
H81 H 0.912422 0.963734 0.558246 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3863(6) 0.5459(4) 0.2785(4) 0.0640(15) Uani 1 1 d . . . . .
H10A H 0.331713 0.585274 0.275180 0.077 Uiso 1 1 calc R U . . .
H10B H 0.467919 0.586581 0.302126 0.077 Uiso 1 1 calc R U . . .
C79 C 0.6706(6) 0.8027(4) 0.3885(4) 0.065(2) Uani 1 1 d . . . . .
H79 H 0.643732 0.752894 0.326745 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3371(4) 0.4746(3) -0.0533(3) 0.0527(15) Uani 0.612(4) 1 d DG . P B 1
C19 C 0.3155(6) 0.4070(3) -0.1453(3) 0.067(2) Uani 0.612(4) 1 d DG . P B 1
H19 H 0.302711 0.342440 -0.160085 0.080 Uiso 0.612(4) 1 calc R U P B 1
C18 C 0.3129(8) 0.4357(5) -0.2152(3) 0.079(3) Uani 0.612(4) 1 d DG . P B 1
H18 H 0.298370 0.390453 -0.276793 0.095 Uiso 0.612(4) 1 calc R U P B 1
C17 C 0.3319(9) 0.5321(5) -0.1931(4) 0.077(2) Uani 0.612(4) 1 d DG . P B 1
H17 H 0.330156 0.551388 -0.239897 0.092 Uiso 0.612(4) 1 calc R U P B 1
C16 C 0.3535(8) 0.5998(4) -0.1011(5) 0.071(2) Uani 0.612(4) 1 d DG . P B 1
H16 H 0.366283 0.664312 -0.086292 0.086 Uiso 0.612(4) 1 calc R U P B 1
C15 C 0.3561(6) 0.5710(3) -0.0312(3) 0.0587(17) Uani 0.612(4) 1 d DG . P B 1
C35 C 0.7496(5) 0.9533(4) 0.5680(4) 0.0584(19) Uani 1 1 d . . . . .
H35 H 0.777642 1.005888 0.628138 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3338(6) 1.0627(4) 0.7562(4) 0.0570(19) Uani 1 1 d . . . . .
C7 C 0.3849(6) 0.6028(4) 0.5017(4) 0.0576(12) Uani 1 1 d . . . . .
C27 C 0.6557(6) 0.7028(4) 0.5769(4) 0.0669(15) Uani 1 1 d . . . . .
H27 H 0.617981 0.733507 0.616293 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3799(6) 0.5100(4) 0.3500(4) 0.0607(10) Uani 1 1 d . . . . .
H9 H 0.407008 0.452157 0.336124 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1459(6) 0.4218(4) 0.2770(5) 0.0714(15) Uani 1 1 d . . . . .
H2 H 0.143050 0.382116 0.216977 0.086 Uiso 1 1 calc R U . . .
C49 C 0.0686(6) 0.6427(4) 0.2799(5) 0.067(2) Uani 1 1 d . . . . .
H49 H 0.056555 0.632776 0.328801 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3700(6) 0.7193(5) 0.6348(4) 0.0682(12) Uani 1 1 d . . . . .
H28 H 0.304940 0.726950 0.592889 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3422(6) 0.8389(5) 0.7706(5) 0.0718(12) Uani 1 1 d . . . . .
H30 H 0.281135 0.848049 0.726888 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6512(6) 0.5783(4) 0.4337(4) 0.0678(14) Uani 1 1 d . . . . .
H23 H 0.609805 0.522945 0.375822 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0442(6) 0.4766(4) 0.3859(5) 0.0740(16) Uani 1 1 d . . . . .
H4 H -0.026145 0.472828 0.397518 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8347(6) 0.6944(5) 0.5478(5) 0.0746(14) Uani 1 1 d D . . . .
C74 C 0.9155(4) 0.9979(3) 1.0848(3) 0.0580(16) Uani 0.610(2) 1 d DG . P A 1
C73 C 0.9771(6) 0.9819(4) 1.1614(3) 0.0747(19) Uani 0.610(2) 1 d DG . P A 1
H73 H 1.016306 1.033041 1.222733 0.090 Uiso 0.610(2) 1 calc R U P A 1
C72 C 0.9803(7) 0.8896(5) 1.1464(5) 0.081(2) Uani 0.610(2) 1 d DG . P A 1
H72 H 1.021520 0.878953 1.197698 0.097 Uiso 0.610(2) 1 calc R U P A 1
C71 C 0.9217(8) 0.8132(4) 1.0548(6) 0.081(2) Uani 0.610(2) 1 d DG . P A 1
H71 H 0.923797 0.751442 1.044736 0.097 Uiso 0.610(2) 1 calc R U P A 1
C70 C 0.8600(8) 0.8291(3) 0.9781(4) 0.074(2) Uani 0.610(2) 1 d DG . P A 1
H70 H 0.820860 0.778020 0.916807 0.088 Uiso 0.610(2) 1 calc R U P A 1
C69 C 0.8569(6) 0.9215(3) 0.9931(3) 0.0559(17) Uani 0.610(2) 1 d DG . P A 1
C47 C 0.0055(6) 0.5993(5) 0.1144(5) 0.083(3) Uani 1 1 d . . . . .
H47 H -0.048617 0.560511 0.051121 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0133(6) 0.5849(5) 0.1860(5) 0.076(3) Uani 1 1 d . . . . .
H48 H -0.079981 0.537101 0.171999 0.091 Uiso 1 1 calc R U . . .
C5 C 0.1532(6) 0.5411(4) 0.4570(5) 0.0678(15) Uani 1 1 d . . . . .
H5 H 0.157226 0.581750 0.517130 0.081 Uiso 1 1 calc R U . . .
C46 C 0.1038(6) 0.6708(5) 0.1346(4) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.115544 0.680111 0.085269 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4940(7) 0.7619(5) 0.8033(5) 0.0761(14) Uani 1 1 d . . . . .
H34 H 0.535460 0.718252 0.781922 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7731(6) 0.6155(4) 0.4633(4) 0.0713(15) Uani 1 1 d . . . . .
H24 H 0.813261 0.586389 0.425381 0.086 Uiso 1 1 calc R U . . .
C67 C 0.7939(8) 1.0292(5) 0.9300(5) 0.0519(16) Uani 0.610(2) 1 d D . P A 1
C26 C 0.7788(6) 0.7369(5) 0.6051(5) 0.0765(16) Uani 1 1 d . . . . .
H26 H 0.824192 0.789868 0.664277 0.092 Uiso 1 1 calc R U . . .
C31 C 0.3710(7) 0.8897(5) 0.8700(5) 0.0829(15) Uani 1 1 d . . . . .
H31 H 0.329907 0.933044 0.892853 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0415(6) 0.4181(5) 0.2977(5) 0.0785(16) Uani 1 1 d D . . . .
C12 C 0.3583(8) 0.5103(5) 0.1096(4) 0.0595(16) Uani 0.612(4) 1 d D . P B 1
C11 C 0.3546(7) 0.4685(5) 0.1782(5) 0.0786(14) Uani 1 1 d D . . . .
C33 C 0.5222(8) 0.8116(6) 0.8987(5) 0.0917(14) Uani 1 1 d . . . . .
H33 H 0.584594 0.803287 0.942085 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4601(7) 0.8736(5) 0.9312(5) 0.0827(13) Uani 1 1 d . . . . .
H32 H 0.478993 0.905509 0.996691 0.099 Uiso 1 1 calc R U . . .
C68 C 0.7946(8) 0.9396(4) 0.9147(5) 0.0529(17) Uani 0.610(2) 1 d D . P A 1
H68 H 0.754624 0.889063 0.853074 0.063 Uiso 0.610(2) 1 calc R U P A 1
C76 C 0.8524(9) 1.1075(5) 1.0231(5) 0.057(2) Uani 0.610(2) 1 d D . P A 1
H76 H 0.850878 1.169381 1.033021 0.068 Uiso 0.610(2) 1 calc R U P A 1
C21 C 0.3383(8) 0.4457(5) 0.0184(4) 0.0541(17) Uani 0.612(4) 1 d D . P B 1
H21 H 0.325092 0.380976 0.002907 0.065 Uiso 0.612(4) 1 calc R U P B 1
Cl1 Cl -0.0939(2) 0.3363(2) 0.2013(2) 0.0876(13) Uani 0.610(2) 1 d D . P A 1
C13 C 0.3774(10) 0.6075(5) 0.1303(5) 0.070(2) Uani 0.612(4) 1 d D . P B 1
H13 H 0.391510 0.652868 0.191709 0.084 Uiso 0.612(4) 1 calc R U P B 1
C14 C 0.3758(10) 0.6369(6) 0.0629(5) 0.071(2) Uani 0.612(4) 1 d D . P B 1
H14 H 0.387902 0.701689 0.079008 0.086 Uiso 0.612(4) 1 calc R U P B 1
C75 C 0.9103(9) 1.0909(5) 1.0971(5) 0.0652(19) Uani 0.610(2) 1 d D . P A 1
H75 H 0.948191 1.142231 1.158341 0.078 Uiso 0.610(2) 1 calc R U P A 1
C58 C 0.8364(12) 1.0361(7) 0.9968(5) 0.056(2) Uani 0.390(2) 1 d D . P A 2
H58 H 0.839670 1.100587 1.024393 0.067 Uiso 0.390(2) 1 calc R U P A 2
C60 C 0.8930(6) 0.9012(4) 1.0227(3) 0.0591(19) Uani 0.390(2) 1 d DG . P A 2
C61 C 0.9461(9) 0.8641(5) 1.0838(5) 0.062(2) Uani 0.390(2) 1 d DG . P A 2
H61 H 0.947305 0.800574 1.058690 0.074 Uiso 0.390(2) 1 calc R U P A 2
C62 C 0.9973(10) 0.9220(7) 1.1824(4) 0.068(3) Uani 0.390(2) 1 d DG . P A 2
H62 H 1.032848 0.897203 1.223260 0.082 Uiso 0.390(2) 1 calc R U P A 2
C63 C 0.9955(10) 1.0170(7) 1.2199(3) 0.074(2) Uani 0.390(2) 1 d DG . P A 2
H63 H 1.029760 1.055760 1.285863 0.089 Uiso 0.390(2) 1 calc R U P A 2
C64 C 0.9424(11) 1.0541(5) 1.1588(5) 0.069(3) Uani 0.390(2) 1 d DG . P A 2
H64 H 0.941128 1.117689 1.183897 0.083 Uiso 0.390(2) 1 calc R U P A 2
C59 C 0.8911(9) 0.9962(5) 1.0602(5) 0.0586(19) Uani 0.390(2) 1 d DG . P A 2
C65 C 0.8366(13) 0.8482(7) 0.9215(5) 0.067(2) Uani 0.390(2) 1 d D . P A 2
H65 H 0.836332 0.784454 0.892920 0.080 Uiso 0.390(2) 1 calc R U P A 2
C66 C 0.7830(13) 0.8866(5) 0.8642(7) 0.068(2) Uani 0.390(2) 1 d D . P A 2
H66 H 0.745603 0.847180 0.798441 0.081 Uiso 0.390(2) 1 calc R U P A 2
C57 C 0.7810(11) 0.9847(5) 0.9000(6) 0.060(2) Uani 0.390(2) 1 d D . P A 2
C83 C 0.3419(13) 0.4627(6) 0.0849(5) 0.063(2) Uani 0.388(4) 1 d D . P B 2
C01{ C 0.3280(13) 0.3817(7) 0.0034(5) 0.063(2) Uani 0.388(4) 1 d D . P B 2
H01{ H 0.319225 0.321918 0.002269 0.076 Uiso 0.388(4) 1 calc R U P B 2
C84 C 0.3276(14) 0.3923(6) -0.0741(6) 0.073(2) Uani 0.388(4) 1 d D . P B 2
H84 H 0.319428 0.339366 -0.129137 0.087 Uiso 0.388(4) 1 calc R U P B 2
C82 C 0.3488(6) 0.5616(4) 0.0095(4) 0.0613(18) Uani 0.388(4) 1 d DG . P B 2
C42 C 0.3576(9) 0.6510(4) 0.0114(6) 0.078(3) Uani 0.388(4) 1 d DG . P B 2
H42 H 0.363903 0.703518 0.066001 0.094 Uiso 0.388(4) 1 calc R U P B 2
C86 C 0.3570(12) 0.6618(7) -0.0683(8) 0.085(2) Uani 0.388(4) 1 d DG . P B 2
H86 H 0.362932 0.721528 -0.067062 0.102 Uiso 0.388(4) 1 calc R U P B 2
C54 C 0.3476(13) 0.5832(9) -0.1499(7) 0.080(3) Uani 0.388(4) 1 d DG . P B 2
H54 H 0.347207 0.590434 -0.203249 0.096 Uiso 0.388(4) 1 calc R U P B 2
C77 C 0.3388(12) 0.4939(7) -0.1518(5) 0.079(3) Uani 0.388(4) 1 d DG . P B 2
H77 H 0.332453 0.441329 -0.206375 0.094 Uiso 0.388(4) 1 calc R U P B 2
C85 C 0.3393(9) 0.4831(5) -0.0721(5) 0.0666(19) Uani 0.388(4) 1 d DG . P B 2
C87 C 0.3519(13) 0.5516(5) 0.0908(5) 0.061(2) Uani 0.388(4) 1 d D . P B 2
H87 H 0.360577 0.603757 0.146645 0.073 Uiso 0.388(4) 1 calc R U P B 2
Br82 Br 0.9028(2) 0.8200(2) 0.37881(19) 0.1154(13) Uani 0.390(2) 1 d D . P A 2
Cl2 Cl -0.1184(7) 0.3427(5) 0.2388(6) 0.253(4) Uani 0.390(2) 1 d D . P A 2
Br2 Br 1.0068(4) 0.7475(3) 0.5914(4) 0.207(3) Uani 0.390(2) 1 d D . 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
Br83 C80 1.900(7) . ?
Br1 C25 1.920(7) . ?
Cl54 C52 1.743(6) . ?
N42 C41 1.421(6) . ?
N42 C43 1.275(7) . ?
N1 C7 1.410(7) . ?
N1 C28 1.253(9) . ?
O77 C56 1.229(9) . ?
C40 C41 1.477(8) . ?
C40 C39 1.418(6) . ?
C40 C50 1.358(9) . ?
C37 C38 1.517(7) . ?
C37 C41 1.356(8) . ?
C37 C36 1.453(9) . ?
C38 H38 0.9800 . ?
C38 C39 1.515(9) . ?
C38 C55 1.487(8) . ?
C51 H51 0.9300 . ?
C51 C50 1.383(9) . ?
C51 C52 1.394(7) . ?
O1 C11 1.228(9) . ?
C36 C78 1.399(7) . ?
C36 C35 1.406(8) . ?
C39 C53 1.362(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.532(7) . ?
C50 H50 0.9300 . ?
C44 C43 1.473(7) . ?
C44 C45 1.386(10) . ?
C44 C49 1.365(9) . ?
C29 C28 1.474(8) . ?
C29 C30 1.386(10) . ?
C29 C34 1.359(10) . ?
C43 H43 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.374(9) . ?
C78 H78 0.9300 . ?
C78 C79 1.375(10) . ?
C6 C1 1.350(9) . ?
C6 C7 1.494(8) . ?
C6 C5 1.386(10) . ?
C22 C8 1.462(8) . ?
C22 C27 1.421(7) . ?
C22 C23 1.401(10) . ?
C56 C67 1.450(10) . ?
C56 C57 1.525(12) . ?
C1 C9 1.538(10) . ?
C1 C2 1.378(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.396(7) . ?
C80 C81 1.336(8) . ?
C80 C79 1.388(8) . ?
C80 Br82 1.913(8) . ?
C8 C7 1.327(10) . ?
C8 C9 1.509(7) . ?
C81 H81 0.9300 . ?
C81 C35 1.387(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.514(10) . ?
C10 C11 1.511(8) . ?
C79 H79 0.9300 . ?
C20 C19 1.3900 . ?
C20 C15 1.3900 . ?
C20 C21 1.423(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C14 1.413(8) . ?
C35 H35 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.376(10) . ?
C9 H9 0.9800 . ?
C2 H2 0.9300 . ?
C2 C3 1.410(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.385(8) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.415(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C4 C3 1.374(10) . ?
C25 C24 1.345(8) . ?
C25 C26 1.351(11) . ?
C25 Br2 1.926(8) . ?
C74 C73 1.3900 . ?
C74 C69 1.3900 . ?
C74 C75 1.417(9) . ?
C73 H73 0.9300 . ?
C73 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 C68 1.439(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(12) . ?
C47 C46 1.382(11) . ?
C48 H48 0.9300 . ?
C5 H5 0.9300 . ?
C46 H46 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.357(10) . ?
C24 H24 0.9300 . ?
C67 C68 1.340(9) . ?
C67 C76 1.415(8) . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.359(11) . ?
C3 Cl1 1.762(6) . ?
C3 Cl2 1.853(9) . ?
C12 C11 1.528(12) . ?
C12 C21 1.370(9) . ?
C12 C13 1.407(10) . ?
C11 C83 1.465(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.360(12) . ?
C32 H32 0.9300 . ?
C68 H68 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.350(11) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.359(12) . ?
C14 H14 0.9300 . ?
C75 H75 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.457(11) . ?
C58 C57 1.358(10) . ?
C60 C61 1.3900 . ?
C60 C59 1.3900 . ?
C60 C65 1.417(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C59 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.362(14) . ?
C66 H66 0.9300 . ?
C66 C57 1.435(11) . ?
C83 C01{ 1.391(11) . ?
C83 C87 1.356(12) . ?
C01{ H01{ 0.9300 . ?
C01{ C84 1.353(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.409(11) . ?
C82 C42 1.3900 . ?
C82 C85 1.3900 . ?
C82 C87 1.402(11) . ?
C42 H42 0.9300 . ?
C42 C86 1.3900 . ?
C86 H86 0.9300 . ?
C86 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C85 1.3900 . ?
C87 H87 0.9300 . ?

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
C43 N42 C41 120.5(6) . . ?
C28 N1 C7 122.0(6) . . ?
C39 C40 C41 106.3(5) . . ?
C50 C40 C41 133.6(4) . . ?
C50 C40 C39 120.0(5) . . ?
C41 C37 C38 108.8(5) . . ?
C41 C37 C36 128.9(4) . . ?
C36 C37 C38 122.2(5) . . ?
C37 C38 H38 108.2 . . ?
C39 C38 C37 103.5(4) . . ?
C39 C38 H38 108.2 . . ?
C55 C38 C37 115.2(5) . . ?
C55 C38 H38 108.2 . . ?
C55 C38 C39 113.2(5) . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.5(6) . . ?
C52 C51 H51 120.7 . . ?
N42 C41 C40 122.3(5) . . ?
C37 C41 N42 125.7(6) . . ?
C37 C41 C40 111.8(4) . . ?
C78 C36 C37 122.7(5) . . ?
C78 C36 C35 115.9(6) . . ?
C35 C36 C37 121.4(4) . . ?
C40 C39 C38 109.4(5) . . ?
C53 C39 C40 120.2(6) . . ?
C53 C39 C38 130.4(4) . . ?
C38 C55 H55A 108.0 . . ?
C38 C55 H55B 108.0 . . ?
C38 C55 C56 117.1(5) . . ?
H55A C55 H55B 107.3 . . ?
C56 C55 H55A 108.0 . . ?
C56 C55 H55B 108.0 . . ?
C40 C50 C51 120.4(4) . . ?
C40 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C45 C44 C43 121.1(5) . . ?
C49 C44 C43 119.2(6) . . ?
C49 C44 C45 119.6(5) . . ?
C30 C29 C28 118.5(6) . . ?
C34 C29 C28 121.6(6) . . ?
C34 C29 C30 119.8(6) . . ?
N42 C43 C44 122.9(6) . . ?
N42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C39 C53 H53 120.6 . . ?
C39 C53 C52 118.7(5) . . ?
C52 C53 H53 120.6 . . ?
C36 C78 H78 119.1 . . ?
C79 C78 C36 121.8(5) . . ?
C79 C78 H78 119.1 . . ?
C1 C6 C7 108.5(6) . . ?
C1 C6 C5 121.7(5) . . ?
C5 C6 C7 129.8(5) . . ?
C27 C22 C8 122.1(6) . . ?
C23 C22 C8 121.9(5) . . ?
C23 C22 C27 116.0(6) . . ?
O77 C56 C55 117.1(6) . . ?
O77 C56 C67 111.8(5) . . ?
O77 C56 C57 136.6(5) . . ?
C67 C56 C55 131.0(6) . . ?
C57 C56 C55 106.2(6) . . ?
C6 C1 C9 109.3(5) . . ?
C6 C1 C2 121.4(7) . . ?
C2 C1 C9 129.3(6) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(6) . . ?
C46 C45 H45 120.3 . . ?
C81 C80 Br83 121.2(5) . . ?
C81 C80 C79 120.6(7) . . ?
C81 C80 Br82 120.8(5) . . ?
C79 C80 Br83 118.3(5) . . ?
C79 C80 Br82 118.7(5) . . ?
C22 C8 C9 120.8(6) . . ?
C7 C8 C22 128.6(5) . . ?
C7 C8 C9 110.6(5) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C35 120.2(6) . . ?
C35 C81 H81 119.9 . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C11 C10 C9 115.2(6) . . ?
C78 C79 C80 119.7(5) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C21 120.4(4) . . ?
C15 C20 C21 119.6(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C20 C15 C14 117.9(5) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 122.0(5) . . ?
C36 C35 H35 119.1 . . ?
C81 C35 C36 121.8(5) . . ?
C81 C35 H35 119.1 . . ?
C51 C52 Cl54 118.3(5) . . ?
C53 C52 Cl54 119.7(4) . . ?
C53 C52 C51 122.0(6) . . ?
N1 C7 C6 123.8(6) . . ?
C8 C7 N1 126.3(5) . . ?
C8 C7 C6 109.6(5) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(7) . . ?
C26 C27 H27 120.1 . . ?
C1 C9 H9 108.9 . . ?
C8 C9 C1 101.9(5) . . ?
C8 C9 C10 113.9(5) . . ?
C8 C9 H9 108.9 . . ?
C10 C9 C1 113.9(6) . . ?
C10 C9 H9 108.9 . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.7(7) . . ?
C3 C2 H2 121.7 . . ?
C44 C49 H49 119.3 . . ?
C44 C49 C48 121.4(8) . . ?
C48 C49 H49 119.3 . . ?
N1 C28 C29 122.0(6) . . ?
N1 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(7) . . ?
C24 C25 Br1 119.6(6) . . ?
C24 C25 C26 121.4(7) . . ?
C24 C25 Br2 120.2(6) . . ?
C26 C25 Br1 119.0(4) . . ?
C26 C25 Br2 118.4(5) . . ?
C73 C74 C69 120.0 . . ?
C73 C74 C75 121.7(4) . . ?
C69 C74 C75 118.3(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C74 C69 C68 119.1(4) . . ?
C70 C69 C74 120.0 . . ?
C70 C69 C68 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.0(6) . . ?
C46 C47 H47 119.5 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119.0(7) . . ?
C47 C48 H48 120.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(7) . . ?
C47 C46 H46 120.3 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(8) . . ?
C33 C34 H34 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.3 . . ?
C68 C67 C56 115.2(5) . . ?
C68 C67 C76 121.3(7) . . ?
C76 C67 C56 123.5(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(8) . . ?
C32 C31 H31 120.8 . . ?
C2 C3 Cl1 115.3(5) . . ?
C2 C3 Cl2 137.8(6) . . ?
C4 C3 C2 122.3(6) . . ?
C4 C3 Cl1 122.3(6) . . ?
C4 C3 Cl2 99.7(6) . . ?
C21 C12 C11 116.0(6) . . ?
C21 C12 C13 117.4(8) . . ?
C13 C12 C11 126.5(6) . . ?
O1 C11 C10 118.1(7) . . ?
O1 C11 C12 129.8(6) . . ?
O1 C11 C83 104.3(6) . . ?
C10 C11 C12 112.0(6) . . ?
C83 C11 C10 137.6(7) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(8) . . ?
C32 C33 H33 119.7 . . ?
C31 C32 C33 121.2(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C67 C76 H76 120.6 . . ?
C75 C76 C67 118.8(7) . . ?
C75 C76 H76 120.6 . . ?
C20 C21 H21 119.0 . . ?
C12 C21 C20 121.9(7) . . ?
C12 C21 H21 119.0 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(7) . . ?
C14 C13 H13 119.1 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(7) . . ?
C13 C14 H14 119.3 . . ?
C74 C75 H75 118.9 . . ?
C76 C75 C74 122.3(6) . . ?
C76 C75 H75 118.9 . . ?
C59 C58 H58 118.0 . . ?
C57 C58 H58 118.0 . . ?
C57 C58 C59 123.9(8) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C65 124.6(6) . . ?
C59 C60 C65 115.4(6) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C59 C64 H64 120.0 . . ?
C60 C59 C58 120.5(5) . . ?
C64 C59 C58 119.5(5) . . ?
C64 C59 C60 120.0 . . ?
C60 C65 H65 118.6 . . ?
C66 C65 C60 122.7(9) . . ?
C66 C65 H65 118.6 . . ?
C65 C66 H66 118.2 . . ?
C65 C66 C57 123.5(8) . . ?
C57 C66 H66 118.2 . . ?
C58 C57 C56 116.4(7) . . ?
C58 C57 C66 113.8(9) . . ?
C66 C57 C56 129.8(7) . . ?
C01{ C83 C11 127.0(9) . . ?
C87 C83 C11 108.8(7) . . ?
C87 C83 C01{ 124.1(9) . . ?
C83 C01{ H01{ 120.9 . . ?
C84 C01{ C83 118.3(10) . . ?
C84 C01{ H01{ 120.9 . . ?
C01{ C84 H84 119.8 . . ?
C01{ C84 C85 120.4(8) . . ?
C85 C84 H84 119.8 . . ?
C42 C82 C85 120.0 . . ?
C42 C82 C87 119.8(5) . . ?
C85 C82 C87 120.2(5) . . ?
C82 C42 H42 120.0 . . ?
C82 C42 C86 120.0 . . ?
C86 C42 H42 120.0 . . ?
C42 C86 H86 120.0 . . ?
C54 C86 C42 120.0 . . ?
C54 C86 H86 120.0 . . ?
C86 C54 H54 120.0 . . ?
C86 C54 C77 120.0 . . ?
C77 C54 H54 120.0 . . ?
C54 C77 H77 120.0 . . ?
C54 C77 C85 120.0 . . ?
C85 C77 H77 120.0 . . ?
C82 C85 C84 119.6(6) . . ?
C77 C85 C84 120.4(6) . . ?
C77 C85 C82 120.0 . . ?
C83 C87 C82 117.3(7) . . ?
C83 C87 H87 121.3 . . ?
C82 C87 H87 121.3 . . ?

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
Br83 C80 C81 C35 179.3(5) . . . . ?
Br83 C80 C79 C78 178.9(6) . . . . ?
Br1 C25 C24 C23 -178.4(6) . . . . ?
Br1 C25 C26 C27 177.0(6) . . . . ?
O77 C56 C67 C68 -179.1(8) . . . . ?
O77 C56 C67 C76 1.7(13) . . . . ?
O77 C56 C57 C58 10(2) . . . . ?
O77 C56 C57 C66 -168.9(13) . . . . ?
C40 C39 C53 C52 -1.8(10) . . . . ?
C37 C38 C39 C40 5.3(6) . . . . ?
C37 C38 C39 C53 -176.7(7) . . . . ?
C37 C38 C55 C56 166.8(6) . . . . ?
C37 C36 C78 C79 179.2(6) . . . . ?
C37 C36 C35 C81 179.0(6) . . . . ?
C38 C37 C41 N42 175.6(5) . . . . ?
C38 C37 C41 C40 1.3(7) . . . . ?
C38 C37 C36 C78 167.5(6) . . . . ?
C38 C37 C36 C35 -13.6(9) . . . . ?
C38 C39 C53 C52 -179.6(6) . . . . ?
C38 C55 C56 O77 -11.1(10) . . . . ?
C38 C55 C56 C67 170.3(8) . . . . ?
C38 C55 C56 C57 171.8(8) . . . . ?
O1 C11 C83 C01{ -8.9(17) . . . . ?
O1 C11 C83 C87 174.2(11) . . . . ?
C41 N42 C43 C44 176.4(5) . . . . ?
C41 C40 C39 C38 -4.7(6) . . . . ?
C41 C40 C39 C53 177.1(6) . . . . ?
C41 C40 C50 C51 -175.5(6) . . . . ?
C41 C37 C38 C39 -4.0(6) . . . . ?
C41 C37 C38 C55 120.1(6) . . . . ?
C41 C37 C36 C78 -14.9(10) . . . . ?
C41 C37 C36 C35 164.0(6) . . . . ?
C36 C37 C38 C39 174.1(5) . . . . ?
C36 C37 C38 C55 -61.8(7) . . . . ?
C36 C37 C41 N42 -2.3(10) . . . . ?
C36 C37 C41 C40 -176.5(5) . . . . ?
C36 C78 C79 C80 1.9(11) . . . . ?
C39 C40 C41 N42 -172.4(5) . . . . ?
C39 C40 C41 C37 2.1(7) . . . . ?
C39 C40 C50 C51 1.1(10) . . . . ?
C39 C38 C55 C56 -74.3(7) . . . . ?
C39 C53 C52 Cl54 -177.2(5) . . . . ?
C39 C53 C52 C51 3.2(10) . . . . ?
C55 C38 C39 C40 -120.1(5) . . . . ?
C55 C38 C39 C53 57.9(8) . . . . ?
C55 C56 C67 C68 -0.4(14) . . . . ?
C55 C56 C67 C76 -179.6(9) . . . . ?
C55 C56 C57 C58 -173.9(11) . . . . ?
C55 C56 C57 C66 7.3(17) . . . . ?
C50 C40 C41 N42 4.6(10) . . . . ?
C50 C40 C41 C37 179.1(7) . . . . ?
C50 C40 C39 C38 177.9(6) . . . . ?
C50 C40 C39 C53 -0.4(9) . . . . ?
C50 C51 C52 Cl54 178.0(5) . . . . ?
C50 C51 C52 C53 -2.5(10) . . . . ?
C44 C45 C46 C47 0.2(11) . . . . ?
C44 C49 C48 C47 0.5(12) . . . . ?
C29 C30 C31 C32 -0.5(12) . . . . ?
C29 C34 C33 C32 2.1(13) . . . . ?
C43 N42 C41 C40 -48.8(8) . . . . ?
C43 N42 C41 C37 137.5(6) . . . . ?
C43 C44 C45 C46 -179.9(6) . . . . ?
C43 C44 C49 C48 179.5(7) . . . . ?
C78 C36 C35 C81 -2.0(10) . . . . ?
C6 C1 C9 C8 4.6(7) . . . . ?
C6 C1 C9 C10 -118.6(6) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
C22 C8 C7 N1 -5.2(11) . . . . ?
C22 C8 C7 C6 -178.5(6) . . . . ?
C22 C8 C9 C1 176.4(5) . . . . ?
C22 C8 C9 C10 -60.4(8) . . . . ?
C22 C27 C26 C25 1.4(12) . . . . ?
C22 C23 C24 C25 1.4(12) . . . . ?
C56 C67 C68 C69 179.9(8) . . . . ?
C56 C67 C76 C75 179.6(10) . . . . ?
C1 C6 C7 N1 -171.9(6) . . . . ?
C1 C6 C7 C8 1.6(8) . . . . ?
C1 C6 C5 C4 1.0(11) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C1 C2 C3 Cl1 178.1(6) . . . . ?
C1 C2 C3 Cl2 -172.7(8) . . . . ?
C45 C44 C43 N42 -2.0(10) . . . . ?
C45 C44 C49 C48 -0.1(11) . . . . ?
C80 C81 C35 C36 1.6(11) . . . . ?
C8 C22 C27 C26 -178.8(7) . . . . ?
C8 C22 C23 C24 177.5(7) . . . . ?
C81 C80 C79 C78 -2.3(12) . . . . ?
C10 C11 C83 C01{ 169.9(11) . . . . ?
C10 C11 C83 C87 -7.0(19) . . . . ?
C79 C80 C81 C35 0.6(12) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C15 C14 C13 0.7(13) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C20 C15 C14 179.0(7) . . . . ?
C19 C20 C21 C12 -179.4(7) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C17 C16 C15 C14 -178.9(7) . . . . ?
C16 C15 C14 C13 179.6(8) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C21 C12 -0.3(11) . . . . ?
C35 C36 C78 C79 0.2(10) . . . . ?
C52 C51 C50 C40 0.2(10) . . . . ?
C7 N1 C28 C29 175.2(6) . . . . ?
C7 C6 C1 C9 -3.9(8) . . . . ?
C7 C6 C1 C2 177.0(6) . . . . ?
C7 C6 C5 C4 -176.5(7) . . . . ?
C7 C8 C9 C1 -3.6(7) . . . . ?
C7 C8 C9 C10 119.6(7) . . . . ?
C27 C22 C8 C7 -13.7(11) . . . . ?
C27 C22 C8 C9 166.2(6) . . . . ?
C27 C22 C23 C24 -2.5(11) . . . . ?
C9 C1 C2 C3 -178.6(7) . . . . ?
C9 C8 C7 N1 174.8(6) . . . . ?
C9 C8 C7 C6 1.5(7) . . . . ?
C9 C10 C11 O1 -4.2(10) . . . . ?
C9 C10 C11 C12 177.7(7) . . . . ?
C9 C10 C11 C83 177.1(11) . . . . ?
C2 C1 C9 C8 -176.4(7) . . . . ?
C2 C1 C9 C10 60.5(9) . . . . ?
C49 C44 C43 N42 178.3(6) . . . . ?
C49 C44 C45 C46 -0.2(10) . . . . ?
C28 N1 C7 C6 -48.0(10) . . . . ?
C28 N1 C7 C8 139.6(8) . . . . ?
C28 C29 C30 C31 176.8(7) . . . . ?
C28 C29 C34 C33 -177.4(7) . . . . ?
C30 C29 C28 N1 178.9(7) . . . . ?
C30 C29 C34 C33 -1.4(11) . . . . ?
C30 C31 C32 C33 1.2(13) . . . . ?
C23 C22 C8 C7 166.3(7) . . . . ?
C23 C22 C8 C9 -13.7(10) . . . . ?
C23 C22 C27 C26 1.1(10) . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C74 C69 C68 C67 0.4(12) . . . . ?
C73 C74 C69 C70 0.0 . . . . ?
C73 C74 C69 C68 -179.4(7) . . . . ?
C73 C74 C75 C76 178.9(8) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C70 C69 C74 0.0 . . . . ?
C71 C70 C69 C68 179.4(7) . . . . ?
C70 C69 C68 C67 -179.0(7) . . . . ?
C69 C74 C73 C72 0.0 . . . . ?
C69 C74 C75 C76 -1.0(13) . . . . ?
C48 C47 C46 C45 0.2(12) . . . . ?
C5 C6 C1 C9 178.1(6) . . . . ?
C5 C6 C1 C2 -1.0(11) . . . . ?
C5 C6 C7 N1 5.8(11) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
C5 C4 C3 C2 -0.3(12) . . . . ?
C5 C4 C3 Cl1 -177.9(6) . . . . ?
C5 C4 C3 Cl2 175.0(7) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C34 C29 C28 N1 -5.0(11) . . . . ?
C34 C29 C30 C31 0.6(11) . . . . ?
C34 C33 C32 C31 -2.0(14) . . . . ?
C24 C25 C26 C27 -2.6(13) . . . . ?
C67 C76 C75 C74 0.5(16) . . . . ?
C26 C25 C24 C23 1.2(12) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C12 C13 C14 C15 -0.7(17) . . . . ?
C11 C10 C9 C1 -85.9(7) . . . . ?
C11 C10 C9 C8 157.8(6) . . . . ?
C11 C12 C21 C20 178.9(7) . . . . ?
C11 C12 C13 C14 -178.2(10) . . . . ?
C11 C83 C01{ C84 -174.7(13) . . . . ?
C11 C83 C87 C82 176.6(11) . . . . ?
C68 C67 C76 C75 0.5(16) . . . . ?
C76 C67 C68 C69 -0.9(15) . . . . ?
C21 C20 C19 C18 179.1(6) . . . . ?
C21 C20 C15 C16 -179.1(6) . . . . ?
C21 C20 C15 C14 -0.2(8) . . . . ?
C21 C12 C11 O1 -1.8(14) . . . . ?
C21 C12 C11 C10 176.0(8) . . . . ?
C21 C12 C13 C14 0.3(16) . . . . ?
C13 C12 C11 O1 176.7(10) . . . . ?
C13 C12 C11 C10 -5.5(13) . . . . ?
C13 C12 C21 C20 0.2(14) . . . . ?
C75 C74 C73 C72 -179.9(7) . . . . ?
C75 C74 C69 C70 179.9(6) . . . . ?
C75 C74 C69 C68 0.5(9) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C65 C66 C57 2(2) . . . . ?
C61 C60 C59 C58 179.6(10) . . . . ?
C61 C60 C59 C64 0.0 . . . . ?
C61 C60 C65 C66 178.3(12) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C63 C64 C59 C58 -179.6(10) . . . . ?
C63 C64 C59 C60 0.0 . . . . ?
C59 C58 C57 C56 179.7(11) . . . . ?
C59 C58 C57 C66 -1(2) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C65 C66 -0.7(18) . . . . ?
C65 C60 C61 C62 -179.0(9) . . . . ?
C65 C60 C59 C58 -1.3(13) . . . . ?
C65 C60 C59 C64 179.1(8) . . . . ?
C65 C66 C57 C56 178.0(14) . . . . ?
C65 C66 C57 C58 -1(2) . . . . ?
C57 C58 C59 C60 2.5(19) . . . . ?
C57 C58 C59 C64 -177.9(11) . . . . ?
C83 C01{ C84 C85 -1(2) . . . . ?
C01{ C83 C87 C82 0(2) . . . . ?
C01{ C84 C85 C82 -1.4(19) . . . . ?
C01{ C84 C85 C77 -179.9(11) . . . . ?
C82 C42 C86 C54 0.0 . . . . ?
C42 C82 C85 C84 -178.5(11) . . . . ?
C42 C82 C85 C77 0.0 . . . . ?
C42 C82 C87 C83 179.4(11) . . . . ?
C42 C86 C54 C77 0.0 . . . . ?
C86 C54 C77 C85 0.0 . . . . ?
C54 C77 C85 C84 178.5(11) . . . . ?
C54 C77 C85 C82 0.0 . . . . ?
C85 C82 C42 C86 0.0 . . . . ?
C85 C82 C87 C83 -1.9(16) . . . . ?
C87 C83 C01{ C84 2(2) . . . . ?
C87 C82 C42 C86 178.7(9) . . . . ?
C87 C82 C85 C84 2.8(13) . . . . ?
C87 C82 C85 C77 -178.7(9) . . . . ?
Br82 C80 C81 C35 -180.0(6) . . . . ?
Br82 C80 C79 C78 178.2(6) . . . . ?
Br2 C25 C24 C23 179.6(6) . . . . ?
Br2 C25 C26 C27 179.0(6) . . . . ?

_olex2_date_sample_data_collection 2025-03-10
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.850
_oxdiff_exptl_absorpt_empirical_full_min 0.124
####################################################################### 
# 
# 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_huaihai_0325
_database_code_depnum_ccdc_archive 'CCDC 2543555'
_audit_update_record             
;
2026-04-03 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2026-03-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N O'
_chemical_formula_sum            'C31 H29 N O'
_chemical_formula_weight         431.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.2673(3)
_cell_length_b                   9.8721(3)
_cell_length_c                   13.2352(4)
_cell_angle_alpha                85.724(3)
_cell_angle_beta                 88.345(3)
_cell_angle_gamma                82.420(3)
_cell_volume                     1196.72(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10864
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.0990
_cell_measurement_theta_min      4.5000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17188
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.387
_diffrn_reflns_theta_min         4.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  50.00   0.50    0.10    --   63.38-125.00   0.00   52
  2  ω     23.00  49.00   0.50    0.10    --   63.38-125.00  30.00   52
  3  ω     38.00  64.00   0.50    0.10    --   63.38-125.00 -30.00   52
  4  ω     56.00  83.00   0.50    0.10    --   63.38-125.00   0.00   54
  5  ω     51.00  79.00   0.50    0.10    --   63.38-125.00  30.00   56
  6  ω     24.00  63.00   0.50    0.10    --   63.38-125.00  90.00   78
  7  ω     24.00  74.00   0.50    0.10    --   63.38-125.00 150.00  100
  8  ω     48.00  88.00   0.50    0.10    --   70.13-125.00  60.00   80
  9  ω     30.00  87.00   0.50    0.10    --   70.13-125.00 -60.00  114
 10  ω     57.00  88.00   0.50    0.10    --   70.13-125.00-120.00   62
 11  ω     34.00  60.00   0.50    0.10    --   63.38-125.00-180.00   52
 12  ω     43.00  68.00   0.50    0.10    --   70.13-125.00-180.00   50
 13  ω     24.00  82.00   0.50    0.10    --   63.38-125.00 -90.00  116
 14  ω     46.00  87.00   0.50    0.10    --   70.13-125.00-150.00   82
 15  ω     59.00  89.00   0.50    0.10    --   70.13-125.00  30.00   60
 16  ω     31.00  57.00   0.50    0.10    --   70.13-125.00  30.00   52
 17  ω     48.00  74.00   0.50    0.10    --   70.13-125.00   0.00   52
 18  ω     69.00  94.00   0.50    0.10    --   75.13-125.00 -90.00   50
 19  ω     46.00  93.00   0.50    0.10    --   75.13-125.00   0.00   94
 20  ω     68.00  93.00   0.50    0.10    --   75.13-125.00  30.00   50
 21  ω     63.00  88.00   0.50    0.10    --   70.13-125.00 150.00   50
 22  ω     42.00  88.00   0.50    0.10    --   70.13-125.00 120.00   92
 23  ω     65.00  94.00   0.50    0.10    --   75.13-125.00  90.00   58
 24  ω     36.00  94.00   0.50    0.10    --   75.13-125.00  60.00  116
 25  ω     40.00  94.00   0.50    0.10    --   75.13-125.00 -30.00  108
 26  ω     35.00  91.00   0.50    0.10    --   75.13-125.00-150.00  112
 27  ω     41.00  94.00   0.50    0.10    --   75.13-125.00-180.00  106
 28  ω     49.00  93.00   0.50    0.10    --   75.13-125.00-120.00   88
 29  ω     65.00  90.00   0.50    0.10    --   75.13-125.00 -60.00   50
 30  ω     69.00  94.00   0.50    0.10    --   75.13-125.00 150.00   50
 31  ω     69.00  94.00   0.50    0.10    --   75.13-125.00 120.00   50
 32  ω     59.00  89.00   0.50    0.10    --   63.38  15.00-150.00   60
 33  ω     70.00 100.00   0.50    0.10    --   63.38  15.00-180.00   60
 34  ω     54.00  87.00   0.50    0.10    --   63.38  15.00-120.00   66
 35  ω     55.00  98.00   0.50    0.10    --   63.38  15.00 -90.00   86
 36  ω     52.00  95.00   0.50    0.10    --   63.38  15.00 -30.00   86
 37  ω     57.00  82.00   0.50    0.10    --   63.38  15.00   0.00   50
 38  ω     74.00 114.00   0.50    0.10    --   70.13  15.00   0.00   80
 39  ω     76.00 102.00   0.50    0.10    --   63.38  15.00  60.00   52
 40  ω     73.00 118.00   0.50    0.10    --   75.13  15.00  60.00   90
 41  ω     62.00 111.00   0.50    0.10    --   70.13  15.00 120.00   98
 42  ω     78.00 119.00   0.50    0.10    --   75.13  15.00 150.00   82
 43  ω     53.00 101.00   0.50    0.10    --   63.38  15.00 120.00   96
 44  ω     74.00  99.00   0.50    0.10    --   75.13  15.00 -30.00   50
 45  ω     82.00 107.00   0.50    0.10    --   75.13  15.00 -60.00   50
 46  ω     76.00 113.00   0.50    0.10    --   75.13  15.00 -90.00   74
 47  ω     64.00 112.00   0.50    0.10    --   75.13  15.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1275705000
_diffrn_orient_matrix_UB_12      0.0424190000
_diffrn_orient_matrix_UB_13      0.0570876000
_diffrn_orient_matrix_UB_21      0.0461511000
_diffrn_orient_matrix_UB_22      0.0818658000
_diffrn_orient_matrix_UB_23      -0.0965089000
_diffrn_orient_matrix_UB_31      -0.0986405000
_diffrn_orient_matrix_UB_32      0.1280978000
_diffrn_orient_matrix_UB_33      0.0325032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3913
_reflns_number_total             4540
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+0.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.42301(14) 0.81318(12) 0.52072(8) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.48735(14) 1.18074(13) 0.18142(10) 0.0291(3) Uani 1 1 d . . . . .
H1 H 0.412(2) 1.157(2) 0.1434(15) 0.045(5) Uiso 1 1 d . . . . .
C1 C 0.62634(15) 0.95099(15) 0.17455(11) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.68919(16) 0.96595(16) 0.07858(12) 0.0319(3) Uani 1 1 d . . . . .
H2 H 0.692988 1.054356 0.045750 0.038 Uiso 1 1 calc R U . . .
C3 C 0.74662(17) 0.84856(17) 0.03140(12) 0.0335(4) Uani 1 1 d . . . . .
H3 H 0.791278 0.856967 -0.033891 0.040 Uiso 1 1 calc R U . . .
C4 C 0.73913(17) 0.71955(17) 0.07894(12) 0.0328(3) Uani 1 1 d . . . . .
H4 H 0.776415 0.640282 0.045238 0.039 Uiso 1 1 calc R U . . .
C5 C 0.67751(16) 0.70541(16) 0.17547(12) 0.0307(3) Uani 1 1 d . . . . .
H5 H 0.674128 0.616987 0.208394 0.037 Uiso 1 1 calc R U . . .
C6 C 0.62093(15) 0.82186(15) 0.22332(11) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.55102(16) 0.83390(15) 0.32754(11) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.631267 0.832182 0.376720 0.033 Uiso 1 1 calc R U . . .
C8 C 0.55771(16) 1.06115(15) 0.24081(11) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.638527 1.092179 0.277913 0.033 Uiso 1 1 calc R U . . .
C9 C 0.46576(16) 0.98177(15) 0.32167(11) 0.0271(3) Uani 1 1 d . . . . .
H9 H 0.472571 1.021144 0.388570 0.032 Uiso 1 1 calc R U . . .
C10 C 0.30632(16) 0.98875(15) 0.29658(12) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.25874(17) 0.94608(17) 0.20686(13) 0.0337(4) Uani 1 1 d . . . . .
H11 H 0.327994 0.909143 0.158581 0.040 Uiso 1 1 calc R U . . .
C12 C 0.11033(19) 0.95695(19) 0.18697(15) 0.0423(4) Uani 1 1 d . . . . .
H12 H 0.079311 0.927052 0.125536 0.051 Uiso 1 1 calc R U . . .
C13 C 0.00852(19) 1.01097(19) 0.25626(16) 0.0481(5) Uani 1 1 d . . . . .
H13 H -0.092297 1.020202 0.241929 0.058 Uiso 1 1 calc R U . . .
C14 C 0.05373(19) 1.05148(19) 0.34637(16) 0.0469(5) Uani 1 1 d . . . . .
H14 H -0.015992 1.087181 0.394806 0.056 Uiso 1 1 calc R U . . .
C15 C 0.20170(18) 1.03997(17) 0.36622(14) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.231840 1.067688 0.428632 0.044 Uiso 1 1 calc R U . . .
C16 C 0.46584(17) 0.71647(15) 0.36128(11) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.386004 0.715784 0.313289 0.034 Uiso 1 1 calc R U . . .
H16B H 0.531186 0.629090 0.357557 0.034 Uiso 1 1 calc R U . . .
C17 C 0.40165(16) 0.72308(15) 0.46698(11) 0.0286(3) Uani 1 1 d . . . . .
C18 C 0.31009(16) 0.61579(15) 0.50519(11) 0.0269(3) Uani 1 1 d . . . . .
C19 C 0.29662(17) 0.50169(16) 0.45196(12) 0.0304(3) Uani 1 1 d . . . . .
H19 H 0.346360 0.490790 0.388734 0.037 Uiso 1 1 calc R U . . .
C20 C 0.21133(17) 0.40404(16) 0.49043(12) 0.0331(3) Uani 1 1 d . . . . .
H20 H 0.204167 0.326501 0.453354 0.040 Uiso 1 1 calc R U . . .
C21 C 0.13607(17) 0.41730(17) 0.58217(13) 0.0333(4) Uani 1 1 d . . . . .
C22 C 0.23409(17) 0.62978(16) 0.59720(12) 0.0306(3) Uani 1 1 d . . . . .
H22 H 0.241299 0.707137 0.634467 0.037 Uiso 1 1 calc R U . . .
C23 C 0.14854(17) 0.53238(17) 0.63461(12) 0.0343(4) Uani 1 1 d . . . . .
H23 H 0.097252 0.543999 0.697203 0.041 Uiso 1 1 calc R U . . .
C24 C 0.04586(19) 0.30975(19) 0.62447(14) 0.0419(4) Uani 1 1 d . . . . .
H24A H 0.011894 0.262701 0.568813 0.063 Uiso 1 1 calc R U . . .
H24B H -0.038186 0.353165 0.662150 0.063 Uiso 1 1 calc R U . . .
H24C H 0.105029 0.243247 0.670027 0.063 Uiso 1 1 calc R U . . .
C25 C 0.42711(18) 1.29229(16) 0.24333(12) 0.0322(3) Uani 1 1 d . . . . .
H25A H 0.507665 1.331454 0.273292 0.039 Uiso 1 1 calc R U . . .
H25B H 0.367149 1.255744 0.299468 0.039 Uiso 1 1 calc R U . . .
C26 C 0.33534(19) 1.40283(16) 0.18126(12) 0.0349(4) Uani 1 1 d . . . . .
C27 C 0.1856(2) 1.4060(2) 0.18177(14) 0.0536(5) Uani 1 1 d . . . . .
H27 H 0.141293 1.338442 0.221902 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1000(3) 1.5066(3) 0.12449(17) 0.0779(9) Uani 1 1 d . . . . .
H28 H -0.002609 1.507049 0.125100 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1614(4) 1.6057(3) 0.06677(19) 0.0806(10) Uani 1 1 d . . . . .
H29 H 0.101517 1.675549 0.028500 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3102(4) 1.6037(2) 0.0645(2) 0.0815(9) Uani 1 1 d . . . . .
H30 H 0.353398 1.671755 0.024103 0.098 Uiso 1 1 calc R U . . .
C31 C 0.3980(3) 1.5015(2) 0.12154(17) 0.0564(6) Uani 1 1 d . . . . .
H31 H 0.500787 1.499694 0.119331 0.068 Uiso 1 1 calc R U . . .


_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 C17 1.2187(19) . ?
N1 H1 0.93(2) . ?
N1 C8 1.4578(19) . ?
N1 C25 1.4635(19) . ?
C1 C2 1.388(2) . ?
C1 C6 1.392(2) . ?
C1 C8 1.511(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 C7 1.513(2) . ?
C7 H7 1.0000 . ?
C7 C9 1.563(2) . ?
C7 C16 1.520(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.576(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(2) . ?
C10 C11 1.391(2) . ?
C10 C15 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(2) . ?
C17 C18 1.493(2) . ?
C18 C19 1.393(2) . ?
C18 C22 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 C23 1.394(2) . ?
C21 C24 1.503(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(2) . ?
C26 C27 1.384(3) . ?
C26 C31 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(3) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 H1 110.7(12) . . ?
C8 N1 C25 113.28(12) . . ?
C25 N1 H1 108.2(12) . . ?
C2 C1 C6 121.03(14) . . ?
C2 C1 C8 128.57(14) . . ?
C6 C1 C8 110.39(13) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.61(15) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.57(15) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.49(15) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.30(15) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 110.58(13) . . ?
C5 C6 C1 119.98(14) . . ?
C5 C6 C7 129.44(14) . . ?
C6 C7 H7 107.2 . . ?
C6 C7 C9 103.71(12) . . ?
C6 C7 C16 113.62(12) . . ?
C9 C7 H7 107.2 . . ?
C16 C7 H7 107.2 . . ?
C16 C7 C9 117.24(12) . . ?
N1 C8 C1 112.08(12) . . ?
N1 C8 H8 106.9 . . ?
N1 C8 C9 119.66(12) . . ?
C1 C8 H8 106.9 . . ?
C1 C8 C9 103.75(12) . . ?
C9 C8 H8 106.9 . . ?
C7 C9 C8 102.61(11) . . ?
C7 C9 H9 108.4 . . ?
C8 C9 H9 108.4 . . ?
C10 C9 C7 114.34(12) . . ?
C10 C9 C8 114.28(12) . . ?
C10 C9 H9 108.4 . . ?
C11 C10 C9 123.19(14) . . ?
C15 C10 C9 118.83(14) . . ?
C15 C10 C11 117.98(15) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.75(16) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.24(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.75(17) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.89(17) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.37(17) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C7 C16 H16A 108.7 . . ?
C7 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C7 114.36(13) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
O1 C17 C16 121.49(14) . . ?
O1 C17 C18 120.17(14) . . ?
C18 C17 C16 118.34(13) . . ?
C19 C18 C17 122.40(14) . . ?
C19 C18 C22 118.33(14) . . ?
C22 C18 C17 119.27(13) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.57(14) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.26(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C23 117.97(15) . . ?
C20 C21 C24 121.03(16) . . ?
C23 C21 C24 120.99(15) . . ?
C18 C22 H22 119.7 . . ?
C23 C22 C18 120.69(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C23 H23 119.4 . . ?
C22 C23 C21 121.17(15) . . ?
C22 C23 H23 119.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
N1 C25 C26 111.14(13) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C27 C26 C25 119.98(17) . . ?
C27 C26 C31 118.89(18) . . ?
C31 C26 C25 121.13(17) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?

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 C17 C18 C19 -172.07(15) . . . . ?
O1 C17 C18 C22 8.3(2) . . . . ?
N1 C8 C9 C7 153.66(13) . . . . ?
N1 C8 C9 C10 29.31(18) . . . . ?
N1 C25 C26 C27 97.58(18) . . . . ?
N1 C25 C26 C31 -81.34(19) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C1 C6 C7 C9 19.38(15) . . . . ?
C1 C6 C7 C16 147.76(13) . . . . ?
C1 C8 C9 C7 27.89(14) . . . . ?
C1 C8 C9 C10 -96.46(14) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C2 C1 C6 C7 178.46(13) . . . . ?
C2 C1 C8 N1 32.6(2) . . . . ?
C2 C1 C8 C9 163.02(14) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C7 -179.01(14) . . . . ?
C5 C6 C7 C9 -161.54(15) . . . . ?
C5 C6 C7 C16 -33.2(2) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C8 N1 -147.84(13) . . . . ?
C6 C1 C8 C9 -17.38(15) . . . . ?
C6 C7 C9 C8 -28.49(14) . . . . ?
C6 C7 C9 C10 95.82(14) . . . . ?
C6 C7 C16 C17 177.12(12) . . . . ?
C7 C9 C10 C11 -60.96(19) . . . . ?
C7 C9 C10 C15 118.95(15) . . . . ?
C7 C16 C17 O1 -2.8(2) . . . . ?
C7 C16 C17 C18 177.16(12) . . . . ?
C8 N1 C25 C26 -170.70(13) . . . . ?
C8 C1 C2 C3 179.84(14) . . . . ?
C8 C1 C6 C5 179.64(13) . . . . ?
C8 C1 C6 C7 -1.18(16) . . . . ?
C8 C9 C10 C11 56.87(19) . . . . ?
C8 C9 C10 C15 -123.22(15) . . . . ?
C9 C7 C16 C17 -61.81(17) . . . . ?
C9 C10 C11 C12 -178.95(15) . . . . ?
C9 C10 C15 C14 178.64(15) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C10 C15 C14 -1.4(2) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C15 C10 C11 C12 1.1(2) . . . . ?
C16 C7 C9 C8 -154.60(12) . . . . ?
C16 C7 C9 C10 -30.30(18) . . . . ?
C16 C17 C18 C19 7.9(2) . . . . ?
C16 C17 C18 C22 -171.64(13) . . . . ?
C17 C18 C19 C20 179.56(14) . . . . ?
C17 C18 C22 C23 -179.99(14) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C18 C22 C23 C21 0.3(2) . . . . ?
C19 C18 C22 C23 0.4(2) . . . . ?
C19 C20 C21 C23 0.2(2) . . . . ?
C19 C20 C21 C24 -178.88(15) . . . . ?
C20 C21 C23 C22 -0.6(2) . . . . ?
C22 C18 C19 C20 -0.8(2) . . . . ?
C24 C21 C23 C22 178.43(15) . . . . ?
C25 N1 C8 C1 -176.71(12) . . . . ?
C25 N1 C8 C9 61.55(17) . . . . ?
C25 C26 C27 C28 -179.55(18) . . . . ?
C25 C26 C31 C30 -179.87(18) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C26 C31 C30 1.2(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C26 -0.6(3) . . . . ?
C31 C26 C27 C28 -0.6(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 -0.195 0.301 0.160 28.6 1.3 ?
2 0.195 0.699 0.840 28.6 1.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.722
