# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_7889
_database_code_depnum_ccdc_archive 'CCDC 2284681'
loop_
_audit_author_name
_audit_author_address
'Liansuo Zu'
;Tsinghua University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H22 N2'
_chemical_formula_sum            'C20 H22 N2'
_chemical_formula_weight         290.40
_chemical_absolute_configuration unk
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   6.8833(11)
_cell_length_b                   7.8177(10)
_cell_length_c                   14.677(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.67(2)
_cell_angle_gamma                90.00
_cell_volume                     778.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    111.60(14)
_cell_measurement_theta_max      24.9360
_cell_measurement_theta_min      3.7500
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6324
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.60(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8720
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   37.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   77.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00    4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289 -178.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727  -37.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -99.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega  -33.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -19.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000   60.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0551334000
_diffrn_orient_matrix_UB_12      -0.0275876000
_diffrn_orient_matrix_UB_13      0.0426956000
_diffrn_orient_matrix_UB_21      0.0506052000
_diffrn_orient_matrix_UB_22      -0.0597882000
_diffrn_orient_matrix_UB_23      -0.0237741000
_diffrn_orient_matrix_UB_31      0.0729822000
_diffrn_orient_matrix_UB_32      0.0624867000
_diffrn_orient_matrix_UB_33      -0.0039350000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2434
_reflns_number_total             2965
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.1525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1337
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0364(3) 0.6412(3) 0.36699(16) 0.0245(5) Uani 1 1 d . . .
H1 H -0.0799 0.5985 0.3528 0.029 Uiso 1 1 calc R . .
C6 C 0.3432(4) 0.7311(3) 0.35894(19) 0.0217(6) Uani 1 1 d . . .
C8 C 0.1159(4) 0.7140(3) 0.45179(19) 0.0227(6) Uani 1 1 d . . .
C5 C 0.1761(4) 0.6491(3) 0.30952(19) 0.0214(6) Uani 1 1 d . . .
C1 C 0.5127(4) 0.7483(4) 0.3174(2) 0.0258(6) Uani 1 1 d . . .
H1A H 0.6245 0.8035 0.3482 0.031 Uiso 1 1 calc R . .
N2 N 0.2501(3) 0.8261(3) 0.65209(17) 0.0254(6) Uani 1 1 d . . .
H2 H 0.2705 0.8352 0.7141 0.030 Uiso 1 1 d R . .
C13 C -0.0319(4) 0.6699(4) 0.6934(2) 0.0296(7) Uani 1 1 d . . .
H13A H -0.1359 0.5903 0.6691 0.036 Uiso 1 1 calc R . .
H13B H -0.0925 0.7807 0.6986 0.036 Uiso 1 1 calc R . .
C15 C -0.0699(4) 0.6327(4) 0.8611(2) 0.0322(7) Uani 1 1 d . . .
C4 C 0.1704(4) 0.5856(4) 0.2206(2) 0.0276(7) Uani 1 1 d . . .
H4 H 0.0575 0.5340 0.1887 0.033 Uiso 1 1 calc R . .
C11 C 0.4409(4) 0.8042(4) 0.6203(2) 0.0255(6) Uani 1 1 d . . .
H11A H 0.4760 0.6839 0.6234 0.031 Uiso 1 1 calc R . .
H11B H 0.5417 0.8658 0.6617 0.031 Uiso 1 1 calc R . .
C14 C 0.0630(4) 0.6100(5) 0.7914(2) 0.0407(8) Uani 1 1 d . . .
H14A H 0.0981 0.4901 0.7889 0.049 Uiso 1 1 calc R . .
H14B H 0.1833 0.6742 0.8111 0.049 Uiso 1 1 calc R . .
C2 C 0.5088(4) 0.6817(4) 0.2305(2) 0.0294(7) Uani 1 1 d . . .
H2A H 0.6212 0.6895 0.2033 0.035 Uiso 1 1 calc R . .
C3 C 0.3392(4) 0.6020(4) 0.1813(2) 0.0319(7) Uani 1 1 d . . .
H3 H 0.3406 0.5602 0.1221 0.038 Uiso 1 1 calc R . .
C16 C -0.2531(4) 0.5552(4) 0.8494(2) 0.0376(8) Uani 1 1 d . . .
H16 H -0.2926 0.4877 0.7975 0.045 Uiso 1 1 calc R . .
C12 C 0.4379(4) 0.8674(4) 0.5232(2) 0.0236(6) Uani 1 1 d . . .
H12A H 0.4009 0.9872 0.5207 0.028 Uiso 1 1 calc R . .
H12B H 0.5706 0.8601 0.5094 0.028 Uiso 1 1 calc R . .
C7 C 0.3019(4) 0.7741(3) 0.44881(19) 0.0214(6) Uani 1 1 d . . .
C10 C 0.1088(4) 0.6841(4) 0.6249(2) 0.0271(7) Uani 1 1 d . . .
H10 H 0.1826 0.5768 0.6251 0.033 Uiso 1 1 calc R . .
C20 C -0.0152(5) 0.7336(4) 0.9405(2) 0.0436(8) Uani 1 1 d . . .
H20 H 0.1068 0.7878 0.9508 0.052 Uiso 1 1 calc R . .
C19 C -0.1416(6) 0.7522(4) 1.0027(3) 0.0518(10) Uani 1 1 d . . .
H19 H -0.1030 0.8184 1.0552 0.062 Uiso 1 1 calc R . .
C9 C -0.0050(4) 0.7152(4) 0.52763(19) 0.0256(6) Uani 1 1 d . . .
H9A H -0.1062 0.6281 0.5143 0.031 Uiso 1 1 calc R . .
H9B H -0.0709 0.8249 0.5270 0.031 Uiso 1 1 calc R . .
C17 C -0.3784(5) 0.5751(5) 0.9122(2) 0.0445(9) Uani 1 1 d . . .
H17 H -0.5004 0.5208 0.9027 0.053 Uiso 1 1 calc R . .
C18 C -0.3232(6) 0.6758(5) 0.9894(2) 0.0516(10) Uani 1 1 d . . .
H18 H -0.4080 0.6916 1.0318 0.062 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8600 . ?
N1 C8 1.394(3) . ?
N1 C5 1.383(3) . ?
C6 C5 1.407(4) . ?
C6 C1 1.410(3) . ?
C6 C7 1.435(4) . ?
C8 C7 1.371(3) . ?
C8 C9 1.497(4) . ?
C5 C4 1.390(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.375(4) . ?
N2 H2 0.8998 . ?
N2 C11 1.476(3) . ?
N2 C10 1.486(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.549(4) . ?
C13 C10 1.513(4) . ?
C15 C14 1.493(4) . ?
C15 C16 1.383(4) . ?
C15 C20 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 H2A 0.9300 . ?
C2 C3 1.410(4) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C7 1.502(4) . ?
C10 H10 0.9800 . ?
C10 C9 1.528(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.380(5) . ?
C18 H18 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
C8 N1 H1 125.8 . . ?
C5 N1 H1 125.8 . . ?
C5 N1 C8 108.5(2) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 108.0(2) . . ?
C1 C6 C7 132.9(3) . . ?
N1 C8 C9 118.8(2) . . ?
C7 C8 N1 109.9(2) . . ?
C7 C8 C9 131.3(3) . . ?
N1 C5 C6 107.3(2) . . ?
N1 C5 C4 130.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
C6 C1 H1A 120.8 . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 H1A 120.8 . . ?
C11 N2 H2 109.4 . . ?
C11 N2 C10 113.9(2) . . ?
C10 N2 H2 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C10 C13 H13A 108.5 . . ?
C10 C13 H13B 108.5 . . ?
C10 C13 C14 115.0(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 C20 117.4(3) . . ?
C20 C15 C14 121.6(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 H4 121.2 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 C13 112.9(2) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C1 C2 H2A 119.0 . . ?
C1 C2 C3 121.9(3) . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C7 C12 C11 115.9(2) . . ?
C7 C12 H12A 108.3 . . ?
C7 C12 H12B 108.3 . . ?
C6 C7 C12 125.9(2) . . ?
C8 C7 C6 106.2(2) . . ?
C8 C7 C12 127.9(2) . . ?
N2 C10 C13 109.8(2) . . ?
N2 C10 H10 108.9 . . ?
N2 C10 C9 110.0(2) . . ?
C13 C10 H10 108.9 . . ?
C13 C10 C9 110.4(2) . . ?
C9 C10 H10 108.9 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C8 C9 C10 115.6(2) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?

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
N1 C8 C7 C6 -2.2(3) . . . . ?
N1 C8 C7 C12 177.5(2) . . . . ?
N1 C8 C9 C10 142.1(2) . . . . ?
N1 C5 C4 C3 -175.6(3) . . . . ?
C6 C5 C4 C3 1.3(4) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C8 N1 C5 C6 -1.1(3) . . . . ?
C8 N1 C5 C4 176.2(3) . . . . ?
C5 N1 C8 C7 2.1(3) . . . . ?
C5 N1 C8 C9 -177.8(2) . . . . ?
C5 C6 C1 C2 -1.0(4) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C5 C6 C7 C12 -178.2(2) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C1 C6 C5 N1 176.9(2) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C1 C6 C7 C8 -175.1(3) . . . . ?
C1 C6 C7 C12 5.3(5) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
N2 C11 C12 C7 -64.0(3) . . . . ?
N2 C10 C9 C8 64.6(3) . . . . ?
C13 C10 C9 C8 -174.1(2) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C15 C20 C19 C18 -0.7(5) . . . . ?
C11 N2 C10 C13 153.1(2) . . . . ?
C11 N2 C10 C9 -85.2(3) . . . . ?
C11 C12 C7 C6 -140.7(3) . . . . ?
C11 C12 C7 C8 39.7(4) . . . . ?
C14 C13 C10 N2 -67.8(3) . . . . ?
C14 C13 C10 C9 170.7(3) . . . . ?
C14 C15 C16 C17 -179.5(3) . . . . ?
C14 C15 C20 C19 179.6(3) . . . . ?
C16 C15 C14 C13 58.2(4) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C7 C6 C5 N1 -0.2(3) . . . . ?
C7 C6 C5 C4 -177.7(2) . . . . ?
C7 C6 C1 C2 175.2(3) . . . . ?
C7 C8 C9 C10 -37.8(4) . . . . ?
C10 N2 C11 C12 85.1(3) . . . . ?
C10 C13 C14 C15 168.0(3) . . . . ?
C20 C15 C14 C13 -121.4(3) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C20 C19 C18 C17 1.2(6) . . . . ?
C9 C8 C7 C6 177.8(3) . . . . ?
C9 C8 C7 C12 -2.6(5) . . . . ?
####################################################################### 
# 
# 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_8216
_database_code_depnum_ccdc_archive 'CCDC 2284683'
loop_
_audit_author_name
_audit_author_address
'Liansuo Zu'
;Tsinghua University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 Br N2 O3'
_chemical_formula_sum            'C29 H27 Br N2 O3'
_chemical_formula_weight         531.43
_chemical_absolute_configuration ?
_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'
Br Br -0.6763 1.2805 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.1378(8)
_cell_length_b                   8.1657(5)
_cell_length_c                   11.6045(11)
_cell_angle_alpha                85.389(6)
_cell_angle_beta                 79.331(9)
_cell_angle_gamma                68.354(8)
_cell_volume                     617.75(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    116.5(3)
_cell_measurement_theta_max      71.0150
_cell_measurement_theta_min      3.8750
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8110
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.107
_diffrn_reflns_theta_min         3.877
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      116.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.8701
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  121.00  147.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  104.00  133.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   47.0000   78.3566 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   90.00  157.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega  139.00  172.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega  132.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  126.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  139.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000 -124.6720 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  154.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  121.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   48.0000  -19.2610 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   88.00  131.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   81.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   82.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   84.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   76.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000 -157.7796 37

#__ type_ start__ end____ width___ exp.time_
 19 omega   76.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  -98.0035 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   63.00  101.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   48.0000  -19.2610 38

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  164.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
 23 omega   90.00  171.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  168.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 27 omega   76.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   68.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  178.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega   82.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   46.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   75.0000 -124.6720 42

#__ type_ start__ end____ width___ exp.time_
 32 omega   24.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000 -147.4185 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   24.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  -98.0035 39

#__ type_ start__ end____ width___ exp.time_
 34 omega   24.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  -24.5644 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   64.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
 36 omega   59.00  101.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   47.0000   78.3566 42

#__ type_ start__ end____ width___ exp.time_
 37 omega   70.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  134.1826 48

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   31.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000   21.1459 41

#__ type_ start__ end____ width___ exp.time_
 40 omega   25.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 41 omega   18.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000   80.6445 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   18.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000  102.7160 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   27.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000  134.1826 41

#__ type_ start__ end____ width___ exp.time_
 44 omega   24.00   49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  145.0089 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   10.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000  174.9877 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   39.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   40.0000  172.5514 29

#__ type_ start__ end____ width___ exp.time_
 47 omega   47.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 48 omega   64.00  135.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 49 omega   84.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   41.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -99.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 51 omega   53.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017 -178.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 52 omega   39.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 53 omega   47.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -99.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 54 omega   23.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -57.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 55 omega   -3.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega  -31.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 57 omega  -10.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -57.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 58 omega   41.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 59 omega   12.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   87.0000   21.7725 25

#__ type_ start__ end____ width___ exp.time_
 60 omega    3.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   95.0000   52.5622 25

#__ type_ start__ end____ width___ exp.time_
 61 omega    3.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   95.0000   73.6372 25

#__ type_ start__ end____ width___ exp.time_
 62 omega  -18.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   40.0000  172.5514 43

#__ type_ start__ end____ width___ exp.time_
 63 omega    4.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   94.0000  -44.5796 25

#__ type_ start__ end____ width___ exp.time_
 64 omega   17.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000  -44.1874 25

#__ type_ start__ end____ width___ exp.time_
 65 omega   20.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 66 omega   20.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000 -157.7796 43

#__ type_ start__ end____ width___ exp.time_
 67 omega   20.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 68 omega   51.00  102.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1052976000
_diffrn_orient_matrix_UB_12      0.2010240000
_diffrn_orient_matrix_UB_13      0.0140305000
_diffrn_orient_matrix_UB_21      0.1059645000
_diffrn_orient_matrix_UB_22      0.0277764000
_diffrn_orient_matrix_UB_23      -0.1242559000
_diffrn_orient_matrix_UB_31      -0.1821280000
_diffrn_orient_matrix_UB_32      -0.0052056000
_diffrn_orient_matrix_UB_33      -0.0511489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.790
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                3970
_reflns_number_total             4161
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.055
_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)+(0.0405P)²+0.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.63914(6) -0.47755(5) -0.05835(5) 0.0474(2) Uani 1 1 d . . . . .
O1 O -0.4470(5) -0.4602(4) 0.4830(3) 0.0214(7) Uani 1 1 d . . . . .
C3 C -0.4206(7) -0.9009(5) 0.6370(4) 0.0166(9) Uani 1 1 d . . . . .
O3 O -0.1894(5) -0.5263(4) 0.7092(3) 0.0237(7) Uani 1 1 d . . . . .
N1 N -0.4290(6) -1.1387(4) 0.5558(3) 0.0177(7) Uani 1 1 d . . . . .
H1 H -0.3958 -1.2266 0.5103 0.021 Uiso 1 1 calc R U . . .
O2 O -0.0224(5) -0.5172(4) 0.5265(3) 0.0267(7) Uani 1 1 d . . . . .
N2 N -0.2133(6) -0.7359(4) 0.4582(3) 0.0177(7) Uani 1 1 d . . . . .
C6 C -0.1137(7) -0.9009(5) 0.3919(4) 0.0167(9) Uani 1 1 d . . . . .
H6 H -0.1889 -0.8932 0.3279 0.020 Uiso 1 1 calc R U . . .
C4 C -0.3208(7) -1.0279(5) 0.5532(4) 0.0173(9) Uani 1 1 d . . . . .
C7 C -0.5996(7) -0.9347(5) 0.6940(4) 0.0174(9) Uani 1 1 d . . . . .
C9 C -0.7472(7) -1.1594(5) 0.6799(4) 0.0188(9) Uani 1 1 d . . . . .
H9 H -0.7432 -1.2602 0.6459 0.023 Uiso 1 1 calc R U . . .
C12 C -0.7578(7) -0.8533(5) 0.7854(4) 0.0186(9) Uani 1 1 d . . . . .
H12 H -0.7616 -0.7538 0.8210 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1062(8) -0.9231(6) 0.3378(4) 0.0207(10) Uani 1 1 d . . . . .
H13A H 0.1888 -0.9512 0.3993 0.025 Uiso 1 1 calc R U . . .
H13B H 0.1085 -0.8125 0.3013 0.025 Uiso 1 1 calc R U . . .
C21 C -0.1234(7) -0.5788(5) 0.5987(4) 0.0189(9) Uani 1 1 d . . . . .
C10 C -0.9024(7) -1.0748(6) 0.7700(4) 0.0212(9) Uani 1 1 d . . . . .
H10 H -1.0050 -1.1200 0.7966 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2000(8) -1.0688(6) 0.2456(5) 0.0270(11) Uani 1 1 d . . . . .
H14A H 0.2102 -1.1810 0.2840 0.032 Uiso 1 1 calc R U . . .
H14B H 0.1089 -1.0471 0.1889 0.032 Uiso 1 1 calc R U . . .
C5 C -0.1227(7) -1.0612(6) 0.4706(4) 0.0197(10) Uani 1 1 d . . . . .
H5A H -0.0996 -1.1589 0.4207 0.024 Uiso 1 1 calc R U . . .
H5B H -0.0126 -1.0962 0.5160 0.024 Uiso 1 1 calc R U . . .
C23 C -0.3577(7) -0.5918(5) 0.4212(4) 0.0177(8) Uani 1 1 d . . . . .
C17 C 0.7707(8) -1.1692(6) 0.1761(4) 0.0291(10) Uani 1 1 d . . . . .
H17 H 0.8839 -1.2190 0.2135 0.035 Uiso 1 1 calc R U . . .
C25 C -0.2770(8) -0.5918(6) 0.1991(4) 0.0275(11) Uani 1 1 d . . . . .
H25 H -0.1405 -0.6140 0.2022 0.033 Uiso 1 1 calc R U . . .
C8 C -0.5976(7) -1.0865(5) 0.6424(3) 0.0181(9) Uani 1 1 d . . . . .
C16 C 0.5770(8) -1.1539(6) 0.2359(4) 0.0260(10) Uani 1 1 d . . . . .
H16 H 0.5618 -1.1933 0.3133 0.031 Uiso 1 1 calc R U . . .
C2 C -0.3605(7) -0.7532(5) 0.6670(4) 0.0191(9) Uani 1 1 d . . . . .
H2A H -0.3245 -0.7740 0.7449 0.023 Uiso 1 1 calc R U . . .
H2B H -0.4766 -0.6434 0.6682 0.023 Uiso 1 1 calc R U . . .
C24 C -0.4135(7) -0.5896(5) 0.3018(4) 0.0191(9) Uani 1 1 d . . . . .
C1 C -0.1788(7) -0.7357(5) 0.5791(4) 0.0181(9) Uani 1 1 d . . . . .
H1A H -0.0596 -0.8415 0.5887 0.022 Uiso 1 1 calc R U . . .
C26 C -0.3450(9) -0.5607(7) 0.0913(4) 0.0322(12) Uani 1 1 d . . . . .
H26 H -0.2554 -0.5581 0.0225 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6257(10) -1.0364(8) 0.0072(5) 0.0411(15) Uani 1 1 d . . . . .
H19 H 0.6404 -0.9947 -0.0696 0.049 Uiso 1 1 calc R U . . .
C27 C -0.5454(8) -0.5340(6) 0.0876(4) 0.0282(11) Uani 1 1 d . . . . .
C18 C 0.7949(8) -1.1106(7) 0.0614(4) 0.0324(12) Uani 1 1 d . . . . .
H18 H 0.9240 -1.1211 0.0211 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4072(7) -1.0812(6) 0.1819(4) 0.0214(10) Uani 1 1 d . . . . .
C11 C -0.9092(7) -0.9239(6) 0.8219(4) 0.0222(10) Uani 1 1 d . . . . .
H11 H -1.0164 -0.8700 0.8817 0.027 Uiso 1 1 calc R U . . .
C29 C -0.6164(7) -0.5634(6) 0.2958(4) 0.0232(10) Uani 1 1 d . . . . .
H29 H -0.7079 -0.5638 0.3642 0.028 Uiso 1 1 calc R U . . .
C28 C -0.6813(8) -0.5368(6) 0.1880(4) 0.0292(11) Uani 1 1 d . . . . .
H28 H -0.8157 -0.5210 0.1835 0.035 Uiso 1 1 calc R U . . .
C22 C -0.1249(9) -0.3937(6) 0.7453(4) 0.0310(11) Uani 1 1 d . . . . .
H22A H -0.1912 -0.2833 0.7081 0.046 Uiso 1 1 calc R U . . .
H22B H 0.0206 -0.4280 0.7230 0.046 Uiso 1 1 calc R U . . .
H22C H -0.1612 -0.3814 0.8289 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4348(9) -1.0238(8) 0.0667(5) 0.0357(13) Uani 1 1 d . . . . .
H20 H 0.3223 -0.9758 0.0286 0.043 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
Br1 C27 1.896(5) . ?
O1 C23 1.235(5) . ?
C3 C4 1.375(6) . ?
C3 C7 1.436(6) . ?
C3 C2 1.504(6) . ?
O3 C21 1.329(5) . ?
O3 C22 1.439(6) . ?
N1 H1 0.8600 . ?
N1 C4 1.386(6) . ?
N1 C8 1.372(5) . ?
O2 C21 1.205(5) . ?
N2 C6 1.473(5) . ?
N2 C23 1.349(6) . ?
N2 C1 1.469(6) . ?
C6 H6 0.9800 . ?
C6 C13 1.527(6) . ?
C6 C5 1.549(5) . ?
C4 C5 1.499(6) . ?
C7 C12 1.400(6) . ?
C7 C8 1.413(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(6) . ?
C9 C8 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.536(6) . ?
C21 C1 1.518(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.497(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 C24 1.507(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(7) . ?
C17 C18 1.379(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(6) . ?
C25 C26 1.396(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.538(6) . ?
C24 C29 1.398(7) . ?
C1 H1A 0.9800 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(9) . ?
C19 C20 1.380(8) . ?
C27 C28 1.375(7) . ?
C18 H18 0.9300 . ?
C15 C20 1.384(7) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.388(7) . ?
C28 H28 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20 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
C4 C3 C7 106.7(4) . . ?
C4 C3 C2 128.4(4) . . ?
C7 C3 C2 124.9(4) . . ?
C21 O3 C22 117.0(4) . . ?
C4 N1 H1 125.3 . . ?
C8 N1 H1 125.3 . . ?
C8 N1 C4 109.4(3) . . ?
C23 N2 C6 123.7(4) . . ?
C23 N2 C1 117.1(3) . . ?
C1 N2 C6 118.4(3) . . ?
N2 C6 H6 107.9 . . ?
N2 C6 C13 110.5(4) . . ?
N2 C6 C5 110.9(3) . . ?
C13 C6 H6 107.9 . . ?
C13 C6 C5 111.5(3) . . ?
C5 C6 H6 107.9 . . ?
C3 C4 N1 109.2(4) . . ?
C3 C4 C5 130.2(4) . . ?
N1 C4 C5 120.6(4) . . ?
C12 C7 C3 133.6(4) . . ?
C12 C7 C8 119.2(4) . . ?
C8 C7 C3 107.2(4) . . ?
C10 C9 H9 121.5 . . ?
C10 C9 C8 117.0(4) . . ?
C8 C9 H9 121.5 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.7(4) . . ?
C11 C12 H12 120.6 . . ?
C6 C13 H13A 109.1 . . ?
C6 C13 H13B 109.1 . . ?
C6 C13 C14 112.3(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O3 C21 C1 110.6(3) . . ?
O2 C21 O3 124.4(4) . . ?
O2 C21 C1 124.9(4) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(4) . . ?
C11 C10 H10 119.0 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.6(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 C6 114.3(3) . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O1 C23 N2 121.6(4) . . ?
O1 C23 C24 118.6(4) . . ?
N2 C23 C24 119.8(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
N1 C8 C7 107.4(4) . . ?
N1 C8 C9 130.3(4) . . ?
C9 C8 C7 122.3(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.4(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C25 C24 C23 122.0(4) . . ?
C25 C24 C29 119.6(4) . . ?
C29 C24 C23 118.0(4) . . ?
N2 C1 C21 110.8(3) . . ?
N2 C1 C2 110.5(4) . . ?
N2 C1 H1A 106.8 . . ?
C21 C1 C2 114.7(3) . . ?
C21 C1 H1A 106.8 . . ?
C2 C1 H1A 106.8 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C26 C27 Br1 118.8(4) . . ?
C26 C27 C28 121.5(5) . . ?
C28 C27 Br1 119.6(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 C20 118.2(5) . . ?
C20 C15 C14 121.1(5) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?

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
Br1 C27 C28 C29 -174.6(3) . . . . ?
O1 C23 C24 C25 113.2(5) . . . . ?
O1 C23 C24 C29 -59.0(5) . . . . ?
C3 C4 C5 C6 -56.1(7) . . . . ?
C3 C7 C12 C11 -178.5(5) . . . . ?
C3 C7 C8 N1 -1.8(5) . . . . ?
C3 C7 C8 C9 178.0(4) . . . . ?
C3 C2 C1 N2 48.7(5) . . . . ?
C3 C2 C1 C21 174.8(4) . . . . ?
O3 C21 C1 N2 149.0(4) . . . . ?
O3 C21 C1 C2 23.0(5) . . . . ?
N1 C4 C5 C6 126.8(4) . . . . ?
O2 C21 C1 N2 -35.4(6) . . . . ?
O2 C21 C1 C2 -161.4(4) . . . . ?
N2 C6 C13 C14 -166.9(4) . . . . ?
N2 C6 C5 C4 39.4(5) . . . . ?
N2 C23 C24 C25 -67.0(5) . . . . ?
N2 C23 C24 C29 120.8(4) . . . . ?
C6 N2 C23 O1 175.1(4) . . . . ?
C6 N2 C23 C24 -4.7(6) . . . . ?
C6 N2 C1 C21 132.1(4) . . . . ?
C6 N2 C1 C2 -99.6(4) . . . . ?
C6 C13 C14 C15 173.9(4) . . . . ?
C4 C3 C7 C12 179.3(5) . . . . ?
C4 C3 C7 C8 1.2(5) . . . . ?
C4 C3 C2 C1 8.5(7) . . . . ?
C4 N1 C8 C7 1.8(5) . . . . ?
C4 N1 C8 C9 -178.0(4) . . . . ?
C7 C3 C4 N1 -0.2(5) . . . . ?
C7 C3 C4 C5 -177.6(5) . . . . ?
C7 C3 C2 C1 -171.7(4) . . . . ?
C7 C12 C11 C10 1.0(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C12 C7 C8 N1 179.7(4) . . . . ?
C12 C7 C8 C9 -0.5(6) . . . . ?
C13 C6 C5 C4 163.1(5) . . . . ?
C13 C14 C15 C16 74.9(6) . . . . ?
C13 C14 C15 C20 -106.6(6) . . . . ?
C10 C9 C8 N1 -179.4(4) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
C14 C15 C20 C19 -179.4(5) . . . . ?
C5 C6 C13 C14 69.3(5) . . . . ?
C23 N2 C6 C13 106.9(5) . . . . ?
C23 N2 C6 C5 -128.9(4) . . . . ?
C23 N2 C1 C21 -57.3(5) . . . . ?
C23 N2 C1 C2 71.0(4) . . . . ?
C23 C24 C29 C28 171.4(4) . . . . ?
C17 C16 C15 C14 178.6(4) . . . . ?
C17 C16 C15 C20 0.0(7) . . . . ?
C25 C24 C29 C28 -1.1(6) . . . . ?
C25 C26 C27 Br1 176.2(4) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C8 N1 C4 C3 -1.0(5) . . . . ?
C8 N1 C4 C5 176.7(4) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C16 C15 C20 C19 -0.8(8) . . . . ?
C2 C3 C4 N1 179.6(4) . . . . ?
C2 C3 C4 C5 2.2(8) . . . . ?
C2 C3 C7 C12 -0.5(8) . . . . ?
C2 C3 C7 C8 -178.6(4) . . . . ?
C24 C25 C26 C27 -2.2(7) . . . . ?
C24 C29 C28 C27 -0.9(7) . . . . ?
C1 N2 C6 C13 -83.1(4) . . . . ?
C1 N2 C6 C5 41.1(5) . . . . ?
C1 N2 C23 O1 5.1(6) . . . . ?
C1 N2 C23 C24 -174.8(4) . . . . ?
C26 C25 C24 C23 -169.5(4) . . . . ?
C26 C25 C24 C29 2.6(7) . . . . ?
C26 C27 C28 C29 1.4(7) . . . . ?
C18 C17 C16 C15 0.3(7) . . . . ?
C18 C19 C20 C15 1.4(10) . . . . ?
C22 O3 C21 O2 -3.6(7) . . . . ?
C22 O3 C21 C1 172.0(4) . . . . ?
C20 C19 C18 C17 -1.1(9) . . . . ?

_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.470
_shelx_SHELXL_version_number     2014/7
_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.
;
####################################################################### 
# 
# 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_8244
_database_code_depnum_ccdc_archive 'CCDC 2284682'
loop_
_audit_author_name
_audit_author_address
'Liansuo Zu'
;Tsinghua University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H32 N2 O2 S'
_chemical_formula_sum            'C33 H32 N2 O2 S'
_chemical_formula_weight         520.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   12.115(3)
_cell_length_b                   20.818(4)
_cell_length_c                   21.153(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5334.8(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    922
_cell_measurement_temperature    115.00(14)
_cell_measurement_theta_max      20.0690
_cell_measurement_theta_min      3.4730
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20010
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.8622
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   54.00   82.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   85.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508   77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00  -18.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -37.0000  -30.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0295596000
_diffrn_orient_matrix_UB_12      0.0294141000
_diffrn_orient_matrix_UB_13      0.0009192000
_diffrn_orient_matrix_UB_21      0.0279573000
_diffrn_orient_matrix_UB_22      0.0104562000
_diffrn_orient_matrix_UB_23      -0.0276767000
_diffrn_orient_matrix_UB_31      -0.0420205000
_diffrn_orient_matrix_UB_32      -0.0137612000
_diffrn_orient_matrix_UB_33      -0.0189745000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2591
_reflns_number_total             5213
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23386(9) 0.07199(5) 0.67262(6) 0.0299(3) Uani 1 1 d . . .
N1 N 0.1178(2) 0.10102(14) 0.69778(16) 0.0218(8) Uani 1 1 d . . .
O2 O 0.3188(2) 0.11021(14) 0.70028(16) 0.0398(8) Uani 1 1 d . . .
O1 O 0.2302(2) 0.00422(12) 0.68353(16) 0.0409(9) Uani 1 1 d . . .
N2 N 0.0018(3) 0.23363(15) 0.57043(16) 0.0259(8) Uani 1 1 d . . .
H2 H 0.0114 0.2741 0.5765 0.031 Uiso 1 1 calc R . .
C27 C 0.2422(3) 0.08225(19) 0.5899(2) 0.0271(10) Uani 1 1 d . . .
C18 C 0.1325(3) 0.30618(18) 0.6819(2) 0.0275(10) Uani 1 1 d . . .
H18 H 0.1895 0.2817 0.6650 0.033 Uiso 1 1 calc R . .
C3 C -0.0186(3) 0.12976(18) 0.5909(2) 0.0215(10) Uani 1 1 d . . .
C5 C 0.0161(3) 0.20534(17) 0.68668(19) 0.0204(9) Uani 1 1 d . . .
H5 H -0.0528 0.1938 0.7081 0.024 Uiso 1 1 calc R . .
C10 C -0.0424(3) 0.1901(2) 0.4030(2) 0.0327(11) Uani 1 1 d . . .
H10 H -0.0487 0.2064 0.3622 0.039 Uiso 1 1 calc R . .
C19 C 0.0910(3) 0.16874(18) 0.7914(2) 0.0283(11) Uani 1 1 d . . .
H19A H 0.0894 0.2132 0.8052 0.034 Uiso 1 1 calc R . .
H19B H 0.0194 0.1502 0.8006 0.034 Uiso 1 1 calc R . .
C20 C 0.1775(3) 0.1333(2) 0.8297(2) 0.0319(11) Uani 1 1 d . . .
H20A H 0.1878 0.0908 0.8118 0.038 Uiso 1 1 calc R . .
H20B H 0.2471 0.1561 0.8263 0.038 Uiso 1 1 calc R . .
C2 C -0.0276(3) 0.06546(17) 0.6222(2) 0.0285(11) Uani 1 1 d . . .
H2A H 0.0127 0.0342 0.5972 0.034 Uiso 1 1 calc R . .
H2B H -0.1046 0.0526 0.6225 0.034 Uiso 1 1 calc R . .
C7 C -0.0279(3) 0.13921(19) 0.5238(2) 0.0242(10) Uani 1 1 d . . .
C13 C 0.0331(3) 0.27682(18) 0.69699(19) 0.0231(10) Uani 1 1 d . . .
C16 C 0.0652(4) 0.4080(2) 0.7170(2) 0.0365(12) Uani 1 1 d . . .
H16 H 0.0762 0.4516 0.7240 0.044 Uiso 1 1 calc R . .
C8 C -0.0157(3) 0.20556(18) 0.5125(2) 0.0231(10) Uani 1 1 d . . .
C26 C 0.0576(4) 0.08869(19) 0.9161(2) 0.0331(11) Uani 1 1 d . . .
H26 H 0.0167 0.0677 0.8852 0.040 Uiso 1 1 calc R . .
C32 C 0.2367(3) 0.0299(2) 0.5509(2) 0.0332(11) Uani 1 1 d . . .
H32 H 0.2312 -0.0112 0.5679 0.040 Uiso 1 1 calc R . .
C21 C 0.1476(3) 0.12662(18) 0.8989(2) 0.0257(10) Uani 1 1 d . . .
C17 C 0.1484(4) 0.37111(19) 0.6916(2) 0.0329(11) Uani 1 1 d . . .
H17 H 0.2155 0.3900 0.6809 0.039 Uiso 1 1 calc R . .
C11 C -0.0535(3) 0.1237(2) 0.4126(2) 0.0326(11) Uani 1 1 d . . .
H11 H -0.0659 0.0966 0.3783 0.039 Uiso 1 1 calc R . .
C6 C 0.1086(3) 0.16756(17) 0.7194(2) 0.0226(10) Uani 1 1 d . . .
H6 H 0.1786 0.1892 0.7102 0.027 Uiso 1 1 calc R . .
C12 C -0.0460(3) 0.0989(2) 0.4726(2) 0.0306(11) Uani 1 1 d . . .
H12 H -0.0530 0.0548 0.4789 0.037 Uiso 1 1 calc R . .
C9 C -0.0223(3) 0.2319(2) 0.4523(2) 0.0313(11) Uani 1 1 d . . .
H9 H -0.0136 0.2758 0.4456 0.038 Uiso 1 1 calc R . .
C14 C -0.0499(3) 0.31463(18) 0.7220(2) 0.0268(10) Uani 1 1 d . . .
H14 H -0.1172 0.2959 0.7324 0.032 Uiso 1 1 calc R . .
C1 C 0.0159(3) 0.06383(18) 0.6896(2) 0.0276(10) Uani 1 1 d . . .
H1A H -0.0402 0.0807 0.7178 0.033 Uiso 1 1 calc R . .
H1B H 0.0297 0.0196 0.7015 0.033 Uiso 1 1 calc R . .
C23 C 0.1777(4) 0.1501(2) 1.0093(2) 0.0333(11) Uani 1 1 d . . .
H23 H 0.2187 0.1706 1.0406 0.040 Uiso 1 1 calc R . .
C15 C -0.0348(4) 0.3799(2) 0.7320(2) 0.0343(12) Uani 1 1 d . . .
H15 H -0.0916 0.4046 0.7488 0.041 Uiso 1 1 calc R . .
C25 C 0.0291(4) 0.0822(2) 0.9790(2) 0.0339(11) Uani 1 1 d . . .
H25 H -0.0312 0.0570 0.9900 0.041 Uiso 1 1 calc R . .
C24 C 0.0884(4) 0.1125(2) 1.0253(2) 0.0371(12) Uani 1 1 d . . .
H24 H 0.0685 0.1077 1.0675 0.045 Uiso 1 1 calc R . .
C31 C 0.2396(4) 0.0385(3) 0.4857(2) 0.0426(13) Uani 1 1 d . . .
H31 H 0.2354 0.0029 0.4593 0.051 Uiso 1 1 calc R . .
C28 C 0.2539(3) 0.1435(2) 0.5647(2) 0.0345(12) Uani 1 1 d . . .
H28 H 0.2600 0.1790 0.5911 0.041 Uiso 1 1 calc R . .
C29 C 0.2564(4) 0.1508(2) 0.4996(3) 0.0423(13) Uani 1 1 d . . .
H29 H 0.2635 0.1917 0.4824 0.051 Uiso 1 1 calc R . .
C4 C 0.0017(3) 0.18767(18) 0.6177(2) 0.0216(10) Uani 1 1 d . . .
C22 C 0.2059(3) 0.1573(2) 0.9458(2) 0.0323(11) Uani 1 1 d . . .
H22 H 0.2653 0.1833 0.9349 0.039 Uiso 1 1 calc R . .
C30 C 0.2484(4) 0.0984(3) 0.4599(2) 0.0425(13) Uani 1 1 d . . .
C33 C 0.2496(4) 0.1078(3) 0.3890(3) 0.0736(19) Uani 1 1 d . . .
H33A H 0.2880 0.0727 0.3694 0.110 Uiso 1 1 calc R . .
H33B H 0.2864 0.1474 0.3790 0.110 Uiso 1 1 calc R . .
H33C H 0.1751 0.1093 0.3735 0.110 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.620(3) . ?
S1 O2 1.426(3) . ?
S1 O1 1.430(3) . ?
S1 C27 1.765(5) . ?
N1 C6 1.463(4) . ?
N1 C1 1.468(4) . ?
N2 H2 0.8600 . ?
N2 C8 1.375(5) . ?
N2 C4 1.384(5) . ?
C27 C32 1.369(6) . ?
C27 C28 1.389(5) . ?
C18 H18 0.9300 . ?
C18 C13 1.388(5) . ?
C18 C17 1.380(5) . ?
C3 C2 1.497(5) . ?
C3 C7 1.439(6) . ?
C3 C4 1.355(5) . ?
C5 H5 0.9800 . ?
C5 C13 1.518(5) . ?
C5 C6 1.533(5) . ?
C5 C4 1.515(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(5) . ?
C10 C9 1.382(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.516(5) . ?
C19 C6 1.538(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.515(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.520(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.388(6) . ?
C13 C14 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C16 C15 1.383(6) . ?
C8 C9 1.387(6) . ?
C26 H26 0.9300 . ?
C26 C21 1.394(6) . ?
C26 C25 1.381(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.391(6) . ?
C21 C22 1.374(6) . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(6) . ?
C6 H6 0.9800 . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.378(6) . ?
C23 C22 1.395(6) . ?
C15 H15 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.368(6) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.365(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(6) . ?
C22 H22 0.9300 . ?
C30 C33 1.513(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 C27 109.29(18) . . ?
O2 S1 N1 106.43(17) . . ?
O2 S1 O1 120.42(19) . . ?
O2 S1 C27 107.3(2) . . ?
O1 S1 N1 106.76(17) . . ?
O1 S1 C27 106.3(2) . . ?
C6 N1 S1 121.5(3) . . ?
C6 N1 C1 118.1(3) . . ?
C1 N1 S1 119.6(3) . . ?
C8 N2 H2 124.7 . . ?
C8 N2 C4 110.5(3) . . ?
C4 N2 H2 124.7 . . ?
C32 C27 S1 119.9(3) . . ?
C32 C27 C28 120.3(4) . . ?
C28 C27 S1 119.8(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C13 121.2(4) . . ?
C7 C3 C2 123.6(4) . . ?
C4 C3 C2 128.6(4) . . ?
C4 C3 C7 107.8(4) . . ?
C13 C5 H5 106.8 . . ?
C13 C5 C6 109.8(3) . . ?
C6 C5 H5 106.8 . . ?
C4 C5 H5 106.8 . . ?
C4 C5 C13 113.1(3) . . ?
C4 C5 C6 113.2(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(4) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C20 C19 C6 115.2(3) . . ?
C6 C19 H19A 108.5 . . ?
C6 C19 H19B 108.5 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.4(3) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C3 C2 C1 114.1(3) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C8 C7 C3 107.1(4) . . ?
C12 C7 C3 134.4(4) . . ?
C12 C7 C8 118.5(4) . . ?
C18 C13 C5 121.1(4) . . ?
C14 C13 C18 117.9(4) . . ?
C14 C13 C5 121.0(3) . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
N2 C8 C7 106.3(4) . . ?
N2 C8 C9 131.1(4) . . ?
C9 C8 C7 122.5(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.2(4) . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C26 C21 C20 119.4(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 C26 118.5(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
N1 C6 C5 113.6(3) . . ?
N1 C6 C19 109.6(3) . . ?
N1 C6 H6 107.9 . . ?
C5 C6 C19 109.7(3) . . ?
C5 C6 H6 107.9 . . ?
C19 C6 H6 107.9 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C10 C9 C8 116.9(4) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
N1 C1 C2 113.0(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
N2 C4 C5 121.9(3) . . ?
C3 C4 N2 108.3(4) . . ?
C3 C4 C5 129.8(4) . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 C33 121.1(5) . . ?
C29 C30 C33 120.0(5) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
S1 N1 C6 C5 126.8(3) . . . . ?
S1 N1 C6 C19 -110.1(3) . . . . ?
S1 N1 C1 C2 -76.1(4) . . . . ?
S1 C27 C32 C31 177.8(3) . . . . ?
S1 C27 C28 C29 -177.7(3) . . . . ?
N1 S1 C27 C32 -110.6(3) . . . . ?
N1 S1 C27 C28 69.1(4) . . . . ?
O2 S1 N1 C6 23.7(4) . . . . ?
O2 S1 N1 C1 -166.2(3) . . . . ?
O2 S1 C27 C32 134.3(3) . . . . ?
O2 S1 C27 C28 -45.9(4) . . . . ?
O1 S1 N1 C6 153.5(3) . . . . ?
O1 S1 N1 C1 -36.4(4) . . . . ?
O1 S1 C27 C32 4.2(4) . . . . ?
O1 S1 C27 C28 -176.0(3) . . . . ?
N2 C8 C9 C10 -179.2(4) . . . . ?
C27 S1 N1 C6 -91.9(3) . . . . ?
C27 S1 N1 C1 78.2(3) . . . . ?
C27 C32 C31 C30 0.4(7) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C18 C13 C14 C15 -0.1(6) . . . . ?
C3 C2 C1 N1 -40.3(5) . . . . ?
C3 C7 C8 N2 0.9(4) . . . . ?
C3 C7 C8 C9 -178.8(4) . . . . ?
C3 C7 C12 C11 178.3(4) . . . . ?
C5 C13 C14 C15 179.5(4) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C19 C20 C21 C26 66.4(5) . . . . ?
C19 C20 C21 C22 -113.0(4) . . . . ?
C20 C19 C6 N1 54.9(4) . . . . ?
C20 C19 C6 C5 -179.6(3) . . . . ?
C20 C21 C22 C23 -179.5(4) . . . . ?
C2 C3 C7 C8 179.6(3) . . . . ?
C2 C3 C7 C12 0.2(7) . . . . ?
C2 C3 C4 N2 -179.5(4) . . . . ?
C2 C3 C4 C5 -3.0(7) . . . . ?
C7 C3 C2 C1 163.8(4) . . . . ?
C7 C3 C4 N2 2.0(5) . . . . ?
C7 C3 C4 C5 178.5(4) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C13 C18 C17 C16 0.4(7) . . . . ?
C13 C5 C6 N1 -163.6(3) . . . . ?
C13 C5 C6 C19 73.4(4) . . . . ?
C13 C5 C4 N2 -1.5(5) . . . . ?
C13 C5 C4 C3 -177.6(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C8 N2 C4 C3 -1.5(4) . . . . ?
C8 N2 C4 C5 -178.3(3) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
C26 C25 C24 C23 0.2(7) . . . . ?
C32 C27 C28 C29 2.0(6) . . . . ?
C32 C31 C30 C29 1.0(7) . . . . ?
C32 C31 C30 C33 -179.0(4) . . . . ?
C21 C26 C25 C24 -0.3(7) . . . . ?
C17 C18 C13 C5 -179.6(4) . . . . ?
C17 C18 C13 C14 0.0(6) . . . . ?
C17 C16 C15 C14 0.7(7) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C6 N1 C1 C2 94.3(4) . . . . ?
C6 C5 C13 C18 53.5(5) . . . . ?
C6 C5 C13 C14 -126.2(4) . . . . ?
C6 C5 C4 N2 -127.2(4) . . . . ?
C6 C5 C4 C3 56.7(5) . . . . ?
C6 C19 C20 C21 -170.8(3) . . . . ?
C12 C7 C8 N2 -179.6(4) . . . . ?
C12 C7 C8 C9 0.7(6) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C1 N1 C6 C5 -43.4(5) . . . . ?
C1 N1 C6 C19 79.7(4) . . . . ?
C15 C16 C17 C18 -0.8(7) . . . . ?
C25 C26 C21 C20 -179.8(4) . . . . ?
C25 C26 C21 C22 -0.4(6) . . . . ?
C24 C23 C22 C21 -1.2(6) . . . . ?
C28 C27 C32 C31 -1.9(6) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C28 C29 C30 C33 179.1(4) . . . . ?
C4 N2 C8 C7 0.3(4) . . . . ?
C4 N2 C8 C9 -180.0(4) . . . . ?
C4 C3 C2 C1 -14.5(6) . . . . ?
C4 C3 C7 C8 -1.9(5) . . . . ?
C4 C3 C7 C12 178.8(4) . . . . ?
C4 C5 C13 C18 -74.0(5) . . . . ?
C4 C5 C13 C14 106.3(4) . . . . ?
C4 C5 C6 N1 -36.2(5) . . . . ?
C4 C5 C6 C19 -159.2(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
