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

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

data_ywd_2
_database_code_depnum_ccdc_archive 'CCDC 2050014'
loop_
_audit_author_name
_audit_author_address
'Hengchang Ma'
;Northwest Normal University
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C37 H27 N2 O'
_chemical_formula_sum            'C37 H29 Br N2 O2'
_chemical_formula_weight         613.53
_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'

_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                   19.2347(8)
_cell_length_b                   8.0685(4)
_cell_length_c                   20.4764(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.567(4)
_cell_angle_gamma                90
_cell_volume                     3133.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    293.52(13)
_cell_measurement_theta_max      68.6920
_cell_measurement_theta_min      5.8840
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76558
_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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12211
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.869
_diffrn_reflns_theta_min         4.379
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.52(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 125.00   1.00    4.00    --   54.00  38.00  60.00   96
  2  ω    102.00 135.00   1.00    6.00    --  108.00 111.00 150.00   33
  3  ω    153.00 178.00   1.00    6.00    --  108.00 111.00 150.00   25
  4  ω     96.00 178.00   1.00    6.00    --  108.00  38.00 -60.00   82
  5  ω    148.00 175.00   1.00    6.00    --  108.00  63.00-180.00   27
  6  ω    100.00 139.00   1.00    6.00    --  108.00  63.00-120.00   39
  7  ω     86.00 121.00   1.00    6.00    --  108.00  63.00-180.00   35
  8  ω     42.00 100.00   1.00    4.00    --   54.00  57.00-180.00   58
  9  ω     13.00  62.00   1.00    1.50    --    0.00  57.00 -60.00   49
 10  ω     40.00 120.00   1.00    6.00    --  108.00 -50.00  30.00   80
 11  ω     84.00 113.00   1.00    6.00    --  108.00-111.00-120.00   29
 12  ω     41.00  67.00   1.00    6.00    --  108.00-111.00-120.00   26
 13  ω     25.00  81.00   1.00    4.00    --   54.00 -99.00 -30.00   56
 14  ω     38.00 108.00   1.00    6.00    --  108.00-111.00  30.00   70
 15  ω     37.00 140.00   1.00    6.00    --  108.00 -91.00  60.00  103
 16  ω    -10.00  81.00   1.00    4.00    --   54.00 -77.00  90.00   91
 17  ω    -14.00  18.00   1.00    1.50    --    0.00 -57.00 120.00   32
 18  ω    -51.00 -22.00   1.00    1.50    --    0.00 -57.00 120.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741276000
_diffrn_orient_matrix_UB_12      -0.0051517000
_diffrn_orient_matrix_UB_13      0.0190826000
_diffrn_orient_matrix_UB_21      -0.0008077000
_diffrn_orient_matrix_UB_22      0.1908137000
_diffrn_orient_matrix_UB_23      0.0029579000
_diffrn_orient_matrix_UB_31      -0.0331208000
_diffrn_orient_matrix_UB_32      0.0063258000
_diffrn_orient_matrix_UB_33      -0.0738154000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4129
_reflns_number_total             5835
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.132
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C22(H22), C25(H25), C15(H15), C24(H24), C18(H18), C21(H21),
 C12(H12), C13(H13), C9(H9), C19(H19), C27(H27), C10(H10), C35(H35), C34(H34),
 C37(H37), C2(H2), C6(H6), C30(H30), C3(H3), C5(H5), C28(H28), C36(H36), C4(H4),
  C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75322(4) 0.83809(11) 0.30694(4) 0.1064(4) Uani 1 1 d . . . . .
N1 N -0.07188(16) 0.9620(4) 0.13814(15) 0.0448(7) Uani 1 1 d . . . . .
N2 N 0.25330(16) 1.1056(4) 0.46494(15) 0.0458(7) Uani 1 1 d . . . . .
C20 C 0.08970(18) 1.0233(4) 0.30215(17) 0.0408(7) Uani 1 1 d . . . . .
O1 O 0.57234(18) 0.6350(5) 0.5508(2) 0.0760(10) Uani 1 1 d . . . . .
C17 C 0.14640(18) 1.0510(4) 0.35884(17) 0.0405(7) Uani 1 1 d . . . . .
C16 C 0.14599(19) 0.9769(5) 0.42083(19) 0.0461(8) Uani 1 1 d . . . . .
H16 H 0.109039 0.907062 0.426674 0.055 Uiso 1 1 calc R . . . .
C23 C -0.01826(19) 0.9789(4) 0.19399(18) 0.0422(8) Uani 1 1 d . . . . .
C22 C -0.03182(19) 0.9573(5) 0.25780(19) 0.0453(8) Uani 1 1 d . . . . .
H22 H -0.076856 0.928425 0.264678 0.054 Uiso 1 1 calc R . . . .
C8 C 0.46165(19) 0.7417(5) 0.56123(18) 0.0470(8) Uani 1 1 d . . . . .
C25 C 0.10247(19) 1.0412(5) 0.23745(18) 0.0476(9) Uani 1 1 d . . . . .
H25 H 0.147529 1.068708 0.230218 0.057 Uiso 1 1 calc R . . . .
C15 C 0.1990(2) 1.0059(5) 0.47253(18) 0.0469(8) Uani 1 1 d . . . . .
H15 H 0.197753 0.956486 0.513353 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3103(2) 1.1377(5) 0.5223(2) 0.0534(10) Uani 1 1 d . . . . .
H14A H 0.289448 1.156724 0.561688 0.064 Uiso 1 1 calc R . . . .
H14B H 0.335838 1.236971 0.513900 0.064 Uiso 1 1 calc R . . . .
C24 C 0.0497(2) 1.0191(5) 0.18443(18) 0.0478(9) Uani 1 1 d . . . . .
H24 H 0.059387 1.030991 0.141655 0.057 Uiso 1 1 calc R . . . .
C18 C 0.20387(19) 1.1508(5) 0.35310(18) 0.0455(8) Uani 1 1 d . . . . .
H18 H 0.206854 1.200629 0.312697 0.055 Uiso 1 1 calc R . . . .
C26 C -0.13850(19) 1.0387(5) 0.1288(2) 0.0484(9) Uani 1 1 d . . . . .
C21 C 0.02185(19) 0.9787(5) 0.31144(18) 0.0444(8) Uani 1 1 d . . . . .
H21 H 0.012521 0.963208 0.354155 0.053 Uiso 1 1 calc R . . . .
C33 C -0.0630(2) 0.8868(5) 0.07822(19) 0.0507(9) Uani 1 1 d . . . . .
C12 C 0.4028(2) 0.9486(5) 0.48804(19) 0.0489(9) Uani 1 1 d . . . . .
H12 H 0.397181 1.003841 0.447641 0.059 Uiso 1 1 calc R . . . .
C13 C 0.4521(2) 0.8252(5) 0.50060(19) 0.0497(9) Uani 1 1 d . . . . .
H13 H 0.479205 0.796875 0.468709 0.060 Uiso 1 1 calc R . . . .
C32 C -0.1245(2) 0.9152(5) 0.0311(2) 0.0567(10) Uani 1 1 d . . . . .
C7 C 0.5197(2) 0.6198(6) 0.5764(2) 0.0547(10) Uani 1 1 d . . . . .
C11 C 0.36126(19) 0.9927(5) 0.53432(19) 0.0476(9) Uani 1 1 d . . . . .
C31 C -0.1712(2) 1.0127(5) 0.0632(2) 0.0574(11) Uani 1 1 d . . . . .
C9 C 0.4177(2) 0.7825(6) 0.6075(2) 0.0576(10) Uani 1 1 d . . . . .
H9 H 0.421477 0.724804 0.647271 0.069 Uiso 1 1 calc R . . . .
C19 C 0.2565(2) 1.1771(5) 0.4065(2) 0.0483(9) Uani 1 1 d . . . . .
H19 H 0.294450 1.244916 0.401873 0.058 Uiso 1 1 calc R . . . .
C1 C 0.5153(2) 0.4821(6) 0.62498(19) 0.0516(9) Uani 1 1 d . . . . .
C27 C -0.1705(2) 1.1262(6) 0.1742(3) 0.0604(11) Uani 1 1 d . . . . .
H27 H -0.147662 1.144632 0.217234 0.072 Uiso 1 1 calc R . . . .
C10 C 0.3692(2) 0.9077(6) 0.5936(2) 0.0591(11) Uani 1 1 d . . . . .
H10 H 0.341070 0.935838 0.624730 0.071 Uiso 1 1 calc R . . . .
C35 C -0.0170(3) 0.7177(7) 0.0007(3) 0.0768(15) Uani 1 1 d . . . . .
H35 H 0.018783 0.651107 -0.010243 0.092 Uiso 1 1 calc R . . . .
C34 C -0.0093(3) 0.7896(6) 0.0642(2) 0.0600(11) Uani 1 1 d . . . . .
H34 H 0.031013 0.771570 0.095353 0.072 Uiso 1 1 calc R . . . .
C37 C -0.1301(4) 0.8408(7) -0.0316(2) 0.0774(17) Uani 1 1 d . . . . .
H37 H -0.170075 0.857605 -0.063338 0.093 Uiso 1 1 calc R . . . .
C2 C 0.4515(3) 0.4055(6) 0.6291(2) 0.0622(11) Uani 1 1 d . . . . .
H2 H 0.409931 0.443711 0.603894 0.075 Uiso 1 1 calc R . . . .
C6 C 0.5764(3) 0.4251(8) 0.6633(3) 0.0708(13) Uani 1 1 d . . . . .
H6 H 0.619301 0.475421 0.660681 0.085 Uiso 1 1 calc R . . . .
C30 C -0.2384(3) 1.0734(7) 0.0425(3) 0.0777(16) Uani 1 1 d . . . . .
H30 H -0.260901 1.057783 -0.000880 0.093 Uiso 1 1 calc R . . . .
C3 C 0.4507(3) 0.2687(8) 0.6722(3) 0.0801(15) Uani 1 1 d . . . . .
H3 H 0.408362 0.216900 0.675942 0.096 Uiso 1 1 calc R . . . .
C5 C 0.5736(3) 0.2939(10) 0.7054(3) 0.092(2) Uani 1 1 d . . . . .
H5 H 0.614642 0.259335 0.732650 0.111 Uiso 1 1 calc R . . . .
C28 C -0.2389(3) 1.1853(7) 0.1520(4) 0.0839(18) Uani 1 1 d . . . . .
H28 H -0.262603 1.243447 0.180869 0.101 Uiso 1 1 calc R . . . .
C36 C -0.0768(4) 0.7441(8) -0.0454(2) 0.0852(18) Uani 1 1 d . . . . .
H36 H -0.080566 0.694600 -0.086839 0.102 Uiso 1 1 calc R . . . .
C4 C 0.5121(4) 0.2135(9) 0.7080(3) 0.0909(18) Uani 1 1 d . . . . .
H4 H 0.512075 0.120008 0.734592 0.109 Uiso 1 1 calc R . . . .
C29 C -0.2716(3) 1.1572(8) 0.0870(4) 0.088(2) Uani 1 1 d . . . . .
H29 H -0.317133 1.196267 0.073266 0.105 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 C23 1.413(5) . ?
N1 C26 1.407(5) . ?
N1 C33 1.404(5) . ?
N2 C15 1.347(5) . ?
N2 C14 1.490(5) . ?
N2 C19 1.340(5) . ?
C20 C17 1.472(5) . ?
C20 C25 1.394(5) . ?
C20 C21 1.397(5) . ?
O1 C7 1.222(5) . ?
C17 C16 1.404(5) . ?
C17 C18 1.389(5) . ?
C16 C15 1.363(5) . ?
C23 C22 1.385(5) . ?
C23 C24 1.392(5) . ?
C22 C21 1.387(5) . ?
C8 C13 1.397(6) . ?
C8 C7 1.481(6) . ?
C8 C9 1.410(5) . ?
C25 C24 1.369(5) . ?
C14 C11 1.521(5) . ?
C18 C19 1.376(5) . ?
C26 C31 1.401(6) . ?
C26 C27 1.389(7) . ?
C33 C32 1.415(6) . ?
C33 C34 1.366(7) . ?
C12 C13 1.369(6) . ?
C12 C11 1.384(6) . ?
C32 C31 1.434(7) . ?
C32 C37 1.405(7) . ?
C7 C1 1.503(6) . ?
C11 C10 1.380(6) . ?
C31 C30 1.383(7) . ?
C9 C10 1.372(6) . ?
C1 C2 1.388(6) . ?
C1 C6 1.379(6) . ?
C27 C28 1.402(7) . ?
C35 C34 1.408(7) . ?
C35 C36 1.377(9) . ?
C37 C36 1.356(9) . ?
C2 C3 1.415(8) . ?
C6 C5 1.371(8) . ?
C30 C29 1.372(10) . ?
C3 C4 1.358(9) . ?
C5 C4 1.358(10) . ?
C28 C29 1.394(10) . ?

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
C26 N1 C23 126.3(3) . . ?
C26 N1 C33 108.2(3) . . ?
C33 N1 C23 124.8(3) . . ?
C15 N2 C14 119.7(3) . . ?
C19 N2 C15 120.8(3) . . ?
C19 N2 C14 119.5(3) . . ?
C25 C20 C17 120.6(3) . . ?
C25 C20 C21 118.2(3) . . ?
C21 C20 C17 121.2(3) . . ?
C16 C17 C20 122.2(3) . . ?
C18 C17 C20 121.2(3) . . ?
C18 C17 C16 116.6(3) . . ?
C15 C16 C17 120.9(4) . . ?
C22 C23 N1 121.6(3) . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 N1 119.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C13 C8 C7 119.3(3) . . ?
C13 C8 C9 118.6(4) . . ?
C9 C8 C7 121.9(4) . . ?
C24 C25 C20 121.0(3) . . ?
N2 C15 C16 120.5(3) . . ?
N2 C14 C11 111.3(3) . . ?
C25 C24 C23 120.6(3) . . ?
C19 C18 C17 120.8(4) . . ?
C31 C26 N1 108.5(4) . . ?
C27 C26 N1 128.9(4) . . ?
C27 C26 C31 122.6(4) . . ?
C22 C21 C20 120.9(3) . . ?
N1 C33 C32 108.5(4) . . ?
C34 C33 N1 129.7(4) . . ?
C34 C33 C32 121.7(4) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 C8 120.2(4) . . ?
C33 C32 C31 106.9(4) . . ?
C37 C32 C33 118.9(5) . . ?
C37 C32 C31 134.0(5) . . ?
O1 C7 C8 119.5(4) . . ?
O1 C7 C1 120.0(4) . . ?
C8 C7 C1 120.5(4) . . ?
C12 C11 C14 121.2(4) . . ?
C10 C11 C14 119.9(4) . . ?
C10 C11 C12 118.9(4) . . ?
C26 C31 C32 107.9(4) . . ?
C30 C31 C26 119.2(5) . . ?
C30 C31 C32 132.8(5) . . ?
C10 C9 C8 119.7(4) . . ?
N2 C19 C18 120.4(4) . . ?
C2 C1 C7 121.1(4) . . ?
C6 C1 C7 119.2(4) . . ?
C6 C1 C2 119.6(4) . . ?
C26 C27 C28 117.0(5) . . ?
C11 C10 C9 121.3(4) . . ?
C36 C35 C34 121.2(5) . . ?
C33 C34 C35 117.6(5) . . ?
C36 C37 C32 119.3(5) . . ?
C1 C2 C3 119.1(5) . . ?
C5 C6 C1 119.8(5) . . ?
C29 C30 C31 119.0(5) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C5 C6 121.2(6) . . ?
C29 C28 C27 120.2(6) . . ?
C37 C36 C35 121.4(5) . . ?
C5 C4 C3 120.5(6) . . ?
C30 C29 C28 122.0(5) . . ?

_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 0.264 0.893 0.192 125.0 23.9 ?
2 0.264 0.607 0.692 125.0 23.9 ?
3 0.736 0.393 0.308 125.0 23.7 ?
4 0.736 0.107 0.808 125.0 23.6 ?

_olex2_date_sample_data_collection 2020-12-02
_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 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_ywd_1_2
_database_code_depnum_ccdc_archive 'CCDC 2050015'
loop_
_audit_author_name
_audit_author_address
'Hengchang Ma'
;Northwest Normal University
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C37 H29 N2 O'
_chemical_formula_sum            'C37 H29 Br N2 O'
_chemical_formula_weight         597.53
_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'

_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/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.1969(3)
_cell_length_b                   17.9586(4)
_cell_length_c                   20.7468(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.438(3)
_cell_angle_gamma                90
_cell_volume                     3369.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    293.65(10)
_cell_measurement_theta_max      69.3060
_cell_measurement_theta_min      5.3660
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60249
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.890
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  96.00   1.00    3.00    --   54.00 -99.00  90.00   74
  2  ω     65.00 119.00   1.00    6.00    --  108.00 -50.00  30.00   54
  3  ω     89.00 141.00   1.00    6.00    --  108.00 -91.00   0.00   52
  4  ω     65.00 114.00   1.00    6.00    --  108.00-111.00   0.00   49
  5  ω     42.00 111.00   1.00    6.00    --  108.00 -38.00 -30.00   69
  6  ω     88.00 177.00   1.00    6.00    --  108.00  25.00 -60.00   89
  7  ω    144.00 170.00   1.00    6.00    --  108.00 111.00-180.00   26
  8  ω     94.00 173.00   1.00    6.00    --  108.00 147.00 -78.00   79
  9  ω    108.00 162.00   1.00    6.00    --  108.00 111.00  60.00   54
 10  ω    101.00 162.00   1.00    6.00    --  108.00 111.00  30.00   61
 11  ω     88.00 160.00   1.00    6.00    --  108.00  38.00  30.00   72
 12  ω     86.00 127.00   1.00    6.00    --  108.00  50.00-120.00   41
 13  ω     78.00 172.00   1.00    6.00    --  108.00  77.00 -30.00   94
 14  ω     82.00 131.00   1.00    6.00    --  108.00  77.00  90.00   49
 15  ω     61.00 113.00   1.00    3.00    --   54.00  57.00  60.00   52
 16  ω     48.00 123.00   1.00    3.00    --   54.00  57.00 -30.00   75
 17  ω     41.00  69.00   1.00    1.50    --    0.00  57.00 -60.00   28
 18  ω    -15.00  17.00   1.00    3.00    --   54.00 -57.00  60.00   32
 19  ω    -13.00  78.00   1.00    3.00    --   54.00 -77.00 -60.00   91
 20  ω     50.00 146.00   1.00    6.00    --  108.00 -91.00-150.00   96
 21  ω     33.00 123.00   1.00    3.00    --   54.00  57.00-150.00   90
 22  ω      0.00  36.00   1.00    1.50    --    0.00  57.00 -60.00   36
 23  ω    -43.00  73.00   1.00    1.50    --    0.00  19.00-180.00  116
 24  ω    -14.00  69.00   1.00    3.00    --   54.00 -57.00-180.00   83
 25  ω    -51.00 -26.00   1.00    1.50    --    0.00 135.00-159.00   25
 26  ω     63.00 134.00   1.00    6.00    --  108.00 178.00 120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319086000
_diffrn_orient_matrix_UB_12      -0.0192196000
_diffrn_orient_matrix_UB_13      -0.0735875000
_diffrn_orient_matrix_UB_21      -0.0068276000
_diffrn_orient_matrix_UB_22      -0.0832844000
_diffrn_orient_matrix_UB_23      0.0169392000
_diffrn_orient_matrix_UB_31      -0.1671639000
_diffrn_orient_matrix_UB_32      0.0070942000
_diffrn_orient_matrix_UB_33      -0.0005329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4273
_reflns_number_total             6295
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1179P)²+0.9810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.34492(9) 0.52967(4) 0.88959(4) 0.1271(3) Uani 1 1 d . . . . .
O1 O 0.6804(3) 0.29934(13) 1.34842(13) 0.0666(6) Uani 1 1 d . . . . .
N1 N 0.9420(3) 0.24699(16) 1.05449(12) 0.0583(7) Uani 1 1 d . . . . .
N2 N 0.3511(3) 0.30982(13) 0.69640(13) 0.0540(6) Uani 1 1 d . . . . .
C1 C 0.7519(3) 0.17903(16) 1.38422(14) 0.0466(6) Uani 1 1 d . . . . .
C2 C 0.6324(4) 0.16680(19) 1.41594(16) 0.0557(7) Uani 1 1 d . . . . .
H2 H 0.547834 0.195929 1.405289 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6385(4) 0.11200(19) 1.46284(17) 0.0616(8) Uani 1 1 d . . . . .
H3 H 0.557703 0.103595 1.483101 0.074 Uiso 1 1 calc R . . . .
C4 C 0.7649(4) 0.06962(19) 1.47965(17) 0.0639(9) Uani 1 1 d . . . . .
H4 H 0.769655 0.032967 1.511635 0.077 Uiso 1 1 calc R . . . .
C5 C 0.8846(4) 0.0816(2) 1.44892(19) 0.0676(9) Uani 1 1 d . . . . .
H5 H 0.969724 0.053086 1.460401 0.081 Uiso 1 1 calc R . . . .
C6 C 0.8779(4) 0.13603(18) 1.40118(16) 0.0545(7) Uani 1 1 d . . . . .
H6 H 0.958267 0.143689 1.380458 0.065 Uiso 1 1 calc R . . . .
C7 C 0.7454(3) 0.24293(16) 1.33775(15) 0.0490(7) Uani 1 1 d . . . . .
C8 C 0.8229(3) 0.23938(16) 1.28047(14) 0.0484(7) Uani 1 1 d . . . . .
C9 C 0.8614(4) 0.30575(18) 1.25397(16) 0.0574(8) Uani 1 1 d . . . . .
H9 H 0.837267 0.350854 1.271391 0.069 Uiso 1 1 calc R . . . .
C10 C 0.9353(4) 0.30504(19) 1.20185(16) 0.0598(8) Uani 1 1 d . . . . .
H10 H 0.961859 0.349876 1.184774 0.072 Uiso 1 1 calc R . . . .
C11 C 0.9704(4) 0.23905(19) 1.17466(15) 0.0539(7) Uani 1 1 d . . . . .
C12 C 0.9277(4) 0.17256(18) 1.19963(15) 0.0582(8) Uani 1 1 d . . . . .
H12 H 0.948686 0.127635 1.180971 0.070 Uiso 1 1 calc R . . . .
C13 C 0.8542(4) 0.17273(17) 1.25212(15) 0.0544(7) Uani 1 1 d . . . . .
H13 H 0.825632 0.127917 1.268506 0.065 Uiso 1 1 calc R . . . .
C14 C 1.0505(4) 0.2388(2) 1.11731(16) 0.0641(9) Uani 1 1 d . . . . .
H14A H 1.120941 0.279531 1.121731 0.077 Uiso 1 1 calc R . . . .
H14B H 1.104663 0.192533 1.116777 0.077 Uiso 1 1 calc R . . . .
C15 C 0.8970(5) 0.3150(2) 1.03328(18) 0.0703(10) Uani 1 1 d . . . . .
H15 H 0.937019 0.356840 1.056326 0.084 Uiso 1 1 calc R . . . .
C16 C 0.7919(5) 0.3232(2) 0.97764(17) 0.0673(9) Uani 1 1 d . . . . .
H16 H 0.760456 0.370848 0.964029 0.081 Uiso 1 1 calc R . . . .
C17 C 0.7314(4) 0.26237(18) 0.94120(15) 0.0547(7) Uani 1 1 d . . . . .
C18 C 0.7806(4) 0.1926(2) 0.96551(17) 0.0644(9) Uani 1 1 d . . . . .
H18 H 0.742074 0.149770 0.943684 0.077 Uiso 1 1 calc R . . . .
C19 C 0.8860(4) 0.1868(2) 1.02167(17) 0.0656(9) Uani 1 1 d . . . . .
H19 H 0.918645 0.139911 1.036921 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6253(4) 0.27204(18) 0.88000(14) 0.0525(7) Uani 1 1 d . . . . .
C21 C 0.5421(4) 0.33705(17) 0.86722(15) 0.0550(7) Uani 1 1 d . . . . .
H21 H 0.550053 0.373627 0.899403 0.066 Uiso 1 1 calc R . . . .
C22 C 0.4490(3) 0.34857(17) 0.80859(15) 0.0526(7) Uani 1 1 d . . . . .
H22 H 0.392339 0.391740 0.802394 0.063 Uiso 1 1 calc R . . . .
C23 C 0.4379(3) 0.29614(16) 0.75778(15) 0.0496(7) Uani 1 1 d . . . . .
C24 C 0.5177(4) 0.23010(17) 0.77116(15) 0.0546(7) Uani 1 1 d . . . . .
H24 H 0.510188 0.193592 0.738937 0.066 Uiso 1 1 calc R . . . .
C25 C 0.6071(4) 0.21777(18) 0.83076(16) 0.0567(8) Uani 1 1 d . . . . .
H25 H 0.656435 0.172547 0.838558 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2993(3) 0.38291(16) 0.67653(14) 0.0490(7) Uani 1 1 d . . . . .
C27 C 0.3940(4) 0.44409(18) 0.68715(17) 0.0579(8) Uani 1 1 d . . . . .
H27 H 0.492240 0.437830 0.707106 0.069 Uiso 1 1 calc R . . . .
C28 C 0.3409(4) 0.51390(18) 0.66786(18) 0.0646(9) Uani 1 1 d . . . . .
H28 H 0.403615 0.554812 0.675553 0.078 Uiso 1 1 calc R . . . .
C29 C 0.1959(4) 0.52400(17) 0.63726(17) 0.0620(9) Uani 1 1 d . . . . .
H29 H 0.160526 0.571286 0.624600 0.074 Uiso 1 1 calc R . . . .
C30 C 0.1050(4) 0.46321(18) 0.62588(17) 0.0585(8) Uani 1 1 d . . . . .
H30 H 0.007623 0.469271 0.604709 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1562(4) 0.39302(17) 0.64543(16) 0.0532(7) Uani 1 1 d . . . . .
H31 H 0.093012 0.352308 0.637411 0.064 Uiso 1 1 calc R . . . .
C32 C 0.3187(4) 0.25212(16) 0.64816(15) 0.0514(7) Uani 1 1 d . . . . .
C33 C 0.3562(4) 0.26348(19) 0.58701(17) 0.0649(9) Uani 1 1 d . . . . .
H33 H 0.402668 0.307385 0.578268 0.078 Uiso 1 1 calc R . . . .
C34 C 0.3248(5) 0.2100(2) 0.53979(19) 0.0824(13) Uani 1 1 d . . . . .
H34 H 0.348830 0.218141 0.498708 0.099 Uiso 1 1 calc R . . . .
C35 C 0.2581(5) 0.1442(2) 0.5521(2) 0.0831(13) Uani 1 1 d . . . . .
H35 H 0.236015 0.108316 0.519482 0.100 Uiso 1 1 calc R . . . .
C36 C 0.2246(5) 0.1323(2) 0.6132(3) 0.0848(13) Uani 1 1 d . . . . .
H36 H 0.182851 0.087256 0.622426 0.102 Uiso 1 1 calc R . . . .
C37 C 0.2525(4) 0.18682(19) 0.6611(2) 0.0651(9) Uani 1 1 d . . . . .
H37 H 0.226482 0.179118 0.701867 0.078 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
O1 C7 1.217(4) . ?
N1 C14 1.498(4) . ?
N1 C15 1.338(5) . ?
N1 C19 1.330(5) . ?
N2 C23 1.397(4) . ?
N2 C26 1.431(4) . ?
N2 C32 1.434(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.384(4) . ?
C1 C7 1.493(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.385(5) . ?
C7 C8 1.494(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.387(4) . ?
C9 C10 1.378(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.509(5) . ?
C12 C13 1.382(5) . ?
C15 C16 1.373(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.395(5) . ?
C17 C20 1.465(4) . ?
C18 C19 1.378(5) . ?
C20 C21 1.395(4) . ?
C20 C25 1.400(4) . ?
C21 C22 1.371(4) . ?
C22 C23 1.403(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.373(5) . ?
C26 C27 1.395(4) . ?
C26 C31 1.369(4) . ?
C27 C28 1.378(5) . ?
C28 C29 1.381(5) . ?
C29 C30 1.369(5) . ?
C30 C31 1.381(4) . ?
C32 C33 1.389(5) . ?
C32 C37 1.370(5) . ?
C33 C34 1.365(5) . ?
C34 C35 1.376(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 C14 119.6(3) . . ?
C19 N1 C14 120.0(3) . . ?
C19 N1 C15 120.3(3) . . ?
C23 N2 C26 122.0(2) . . ?
C23 N2 C32 121.4(2) . . ?
C26 N2 C32 116.4(2) . . ?
C2 C1 C7 118.8(3) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 121.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C5 120.1(3) . . ?
O1 C7 C1 119.1(3) . . ?
O1 C7 C8 120.1(3) . . ?
C1 C7 C8 120.8(3) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 C13 119.1(3) . . ?
C13 C8 C7 122.7(3) . . ?
C10 C9 C8 120.1(3) . . ?
C11 C10 C9 121.0(3) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 120.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C8 120.3(3) . . ?
N1 C14 C11 110.0(3) . . ?
N1 C15 C16 120.2(3) . . ?
C15 C16 C17 121.7(3) . . ?
C16 C17 C18 116.0(3) . . ?
C16 C17 C20 121.2(3) . . ?
C18 C17 C20 122.8(3) . . ?
C19 C18 C17 120.4(3) . . ?
N1 C19 C18 121.3(3) . . ?
C21 C20 C17 121.4(3) . . ?
C21 C20 C25 117.1(3) . . ?
C25 C20 C17 121.5(3) . . ?
C22 C21 C20 121.9(3) . . ?
C21 C22 C23 120.9(3) . . ?
N2 C23 C22 121.2(3) . . ?
C24 C23 N2 121.6(3) . . ?
C24 C23 C22 117.2(3) . . ?
C25 C24 C23 121.6(3) . . ?
C24 C25 C20 121.2(3) . . ?
C27 C26 N2 120.7(3) . . ?
C31 C26 N2 119.9(3) . . ?
C31 C26 C27 119.3(3) . . ?
C28 C27 C26 119.5(3) . . ?
C27 C28 C29 121.0(3) . . ?
C30 C29 C28 118.9(3) . . ?
C29 C30 C31 120.8(3) . . ?
C26 C31 C30 120.5(3) . . ?
C33 C32 N2 118.5(3) . . ?
C37 C32 N2 121.7(3) . . ?
C37 C32 C33 119.8(3) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 121.0(4) . . ?
C36 C35 C34 119.1(4) . . ?
C35 C36 C37 120.5(4) . . ?
C32 C37 C36 119.7(4) . . ?

_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 -0.500 0.000 0.000 333.6 76.7 ?
2 0.000 0.500 1.000 333.6 76.7 ?

_olex2_date_sample_data_collection 2020-12-02
_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 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.641
