# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_exp_447
_database_code_depnum_ccdc_archive 'CCDC 2068450'
loop_
_audit_author_name
_audit_author_address
'Yi Chen'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C24 H19 N2, H2 O'
_chemical_formula_sum            'C24 H21 Br N2 O'
_chemical_formula_weight         433.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1414(3)
_cell_length_b                   9.7611(4)
_cell_length_c                   14.7917(6)
_cell_angle_alpha                102.789(4)
_cell_angle_beta                 96.075(3)
_cell_angle_gamma                98.261(3)
_cell_volume                     984.91(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7960
_cell_measurement_theta_min      4.7010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.090
_diffrn_reflns_theta_min         4.716
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -57.00   1.00    1.00    --  -41.12 125.00 -90.00   31
  2  ω   -107.00 -15.00   1.00    1.00    --  -41.12 -57.00  60.00   92
  3  ω    -61.00  32.00   1.00    1.00    --  -41.12  37.00   0.00   93
  4  ω    -61.00  28.00   1.00    1.00    --  -41.12  57.00-150.00   89
  5  ω     96.00 129.00   1.00    1.10    --  105.32 -77.00 -60.00   33
  6  ω     33.00  76.00   1.00    1.10    --  105.32 -94.00 -60.00   43
  7  ω     78.00 178.00   1.00    1.10    --  105.32  61.00 120.00  100
  8  ω    125.00 172.00   1.00    1.10    --  105.32  45.00-120.00   47
  9  ω     24.00 109.00   1.00    1.10    --  105.32 -94.00  90.00   85
 10  ω     29.00  60.00   1.00    1.10    --  105.32 -77.00 -60.00   31
 11  ω     88.00 177.00   1.00    1.10    --  105.32  77.00 150.00   89
 12  ω     80.00 134.00   1.00    1.10    --  105.32  61.00 -90.00   54
 13  ω     61.00 116.00   1.00    1.10    --  105.32-125.00  30.00   55
 14  ω     33.00 131.00   1.00    1.10    --  105.32 -61.00 120.00   98
 15  ω     99.00 135.00   1.00    1.10    --  105.32 125.00 -30.00   36
 16  ω     95.00 148.00   1.00    1.10    --  105.32  61.00  30.00   53
 17  ω     71.00 109.00   1.00    1.10    --  105.32 -94.00-150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1299307000
_diffrn_orient_matrix_UB_12      0.1429444000
_diffrn_orient_matrix_UB_13      0.0492415000
_diffrn_orient_matrix_UB_21      -0.0469589000
_diffrn_orient_matrix_UB_22      0.0586422000
_diffrn_orient_matrix_UB_23      -0.0866861000
_diffrn_orient_matrix_UB_31      -0.1715145000
_diffrn_orient_matrix_UB_32      0.0558757000
_diffrn_orient_matrix_UB_33      0.0412777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3540
_reflns_number_total             3819
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0312
_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)+(0.0415P)²+0.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0848
_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:
 C00G(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   mixed
_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
Br01 Br 0.89276(3) 0.32059(3) 0.83754(2) 0.05811(10) Uani 1 1 d . . . . .
N002 N 0.3209(2) 0.55720(15) 0.81966(10) 0.0376(3) Uani 1 1 d . . . . .
N003 N 0.2810(2) 0.25707(15) 0.56761(10) 0.0368(3) Uani 1 1 d . . . . .
C005 C 0.2931(2) 0.35618(17) 0.65233(12) 0.0344(3) Uani 1 1 d . . . . .
C006 C 0.2636(2) 0.28637(18) 0.47817(12) 0.0355(3) Uani 1 1 d . . . . .
C007 C 0.4225(3) 0.45059(19) 0.81378(12) 0.0388(4) Uani 1 1 d . . . . .
H007 H 0.501849 0.445291 0.866512 0.047 Uiso 1 1 calc R U . . .
C008 C 0.4117(3) 0.34963(18) 0.73186(12) 0.0374(4) Uani 1 1 d . . . . .
H008 H 0.483431 0.276850 0.729279 0.045 Uiso 1 1 calc R U . . .
C009 C 0.2446(2) 0.1572(2) 0.41048(13) 0.0399(4) Uani 1 1 d . . . . .
C00A C 0.2705(2) 0.10795(18) 0.55573(13) 0.0377(4) Uani 1 1 d . . . . .
C00B C 0.3206(3) 0.80946(19) 0.90058(12) 0.0415(4) Uani 1 1 d . . . . .
C00C C 0.2034(3) 0.5645(2) 0.74415(13) 0.0421(4) Uani 1 1 d . . . . .
H00C H 0.131150 0.637185 0.749100 0.050 Uiso 1 1 calc R U . . .
C00D C 0.1881(3) 0.46759(19) 0.66047(12) 0.0398(4) Uani 1 1 d . . . . .
H00D H 0.107718 0.475626 0.608853 0.048 Uiso 1 1 calc R U . . .
C00E C 0.2741(3) 0.4157(2) 0.45360(13) 0.0423(4) Uani 1 1 d . . . . .
H00E H 0.290493 0.500984 0.498991 0.051 Uiso 1 1 calc R U . . .
C00F C 0.2473(2) 0.04515(19) 0.45964(13) 0.0407(4) Uani 1 1 d . . . . .
C00G C 0.3295(3) 0.6615(2) 0.91191(13) 0.0491(5) Uani 1 1 d . . . . .
H00A H 0.223696 0.630593 0.942877 0.059 Uiso 1 1 calc R U . . .
H00B H 0.447314 0.662638 0.951508 0.059 Uiso 1 1 calc R U . . .
C00H C 0.1536(3) 0.8651(2) 0.90959(14) 0.0508(5) Uani 1 1 d . . . . .
H00H H 0.046842 0.810549 0.922876 0.061 Uiso 1 1 calc R U . . .
C00I C 0.2698(3) 0.0281(2) 0.62211(15) 0.0481(4) Uani 1 1 d . . . . .
H00I H 0.281314 0.070726 0.685689 0.058 Uiso 1 1 calc R U . . .
C00J C 0.2300(3) 0.1586(3) 0.31612(14) 0.0543(5) Uani 1 1 d . . . . .
H00J H 0.216390 0.073937 0.270413 0.065 Uiso 1 1 calc R U . . .
C00K C 0.2594(3) 0.4143(3) 0.35913(15) 0.0510(5) Uani 1 1 d . . . . .
H00K H 0.265173 0.499894 0.340886 0.061 Uiso 1 1 calc R U . . .
C00L C 0.4799(3) 0.8927(2) 0.88279(14) 0.0543(5) Uani 1 1 d . . . . .
H00L H 0.593448 0.857208 0.877918 0.065 Uiso 1 1 calc R U . . .
C00M C 0.2361(3) 0.2870(3) 0.29129(14) 0.0575(5) Uani 1 1 d . . . . .
H00M H 0.224494 0.288539 0.228313 0.069 Uiso 1 1 calc R U . . .
C00N C 0.2266(3) -0.1032(2) 0.42906(17) 0.0535(5) Uani 1 1 d . . . . .
H00N H 0.210402 -0.147093 0.365518 0.064 Uiso 1 1 calc R U . . .
C00O C 0.2512(3) -0.1185(2) 0.58965(19) 0.0578(5) Uani 1 1 d . . . . .
H00O H 0.252464 -0.175378 0.632472 0.069 Uiso 1 1 calc R U . . .
C00P C 0.1453(4) 1.0018(3) 0.89885(16) 0.0641(6) Uani 1 1 d . . . . .
H00P H 0.032628 1.038347 0.904304 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.4695(5) 1.0293(3) 0.87224(16) 0.0699(8) Uani 1 1 d . . . . .
H00Q H 0.575903 1.085150 0.859672 0.084 Uiso 1 1 calc R U . . .
C00R C 0.3017(5) 1.0823(2) 0.88035(16) 0.0709(8) Uani 1 1 d . . . . .
H00R H 0.295434 1.173843 0.873123 0.085 Uiso 1 1 calc R U . . .
C00S C 0.2309(3) -0.1822(2) 0.49483(19) 0.0611(6) Uani 1 1 d . . . . .
H00S H 0.219823 -0.280703 0.475429 0.073 Uiso 1 1 calc R U . . .
O O 0.7873(3) 0.6144(2) 0.96669(19) 0.0819(6) Uani 1 1 d . . . . .
HA H 0.866(5) 0.642(3) 1.008(2) 0.079(10) Uiso 1 1 d . . . . .
HB H 0.822(6) 0.549(5) 0.939(3) 0.112(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N002 C007 1.344(2) . ?
N002 C00C 1.346(2) . ?
N002 C00G 1.501(2) . ?
N003 C005 1.389(2) . ?
N003 C006 1.411(2) . ?
N003 C00A 1.417(2) . ?
C005 C008 1.394(2) . ?
C005 C00D 1.398(2) . ?
C006 C009 1.405(2) . ?
C006 C00E 1.384(3) . ?
C007 H007 0.9300 . ?
C007 C008 1.369(3) . ?
C008 H008 0.9300 . ?
C009 C00F 1.442(3) . ?
C009 C00J 1.392(3) . ?
C00A C00F 1.400(3) . ?
C00A C00I 1.382(3) . ?
C00B C00G 1.500(3) . ?
C00B C00H 1.386(3) . ?
C00B C00L 1.384(3) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.365(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00K 1.387(3) . ?
C00F C00N 1.399(3) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00P 1.387(3) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.387(3) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.379(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.390(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.388(4) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00S 1.369(3) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.385(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.359(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.378(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
O HA 0.76(4) . ?
O HB 0.77(4) . ?

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
C007 N002 C00C 119.72(15) . . ?
C007 N002 C00G 119.74(15) . . ?
C00C N002 C00G 120.42(15) . . ?
C005 N003 C006 125.77(14) . . ?
C005 N003 C00A 125.86(15) . . ?
C006 N003 C00A 108.23(14) . . ?
N003 C005 C008 121.48(15) . . ?
N003 C005 C00D 120.96(15) . . ?
C008 C005 C00D 117.55(15) . . ?
C009 C006 N003 108.41(15) . . ?
C00E C006 N003 129.85(16) . . ?
C00E C006 C009 121.62(17) . . ?
N002 C007 H007 119.3 . . ?
N002 C007 C008 121.46(16) . . ?
C008 C007 H007 119.3 . . ?
C005 C008 H008 120.1 . . ?
C007 C008 C005 119.86(16) . . ?
C007 C008 H008 120.1 . . ?
C006 C009 C00F 107.33(16) . . ?
C00J C009 C006 119.35(19) . . ?
C00J C009 C00F 133.32(18) . . ?
C00F C00A N003 108.12(15) . . ?
C00I C00A N003 129.54(17) . . ?
C00I C00A C00F 122.22(17) . . ?
C00H C00B C00G 120.25(19) . . ?
C00L C00B C00G 120.4(2) . . ?
C00L C00B C00H 119.39(19) . . ?
N002 C00C H00C 119.3 . . ?
N002 C00C C00D 121.40(16) . . ?
C00D C00C H00C 119.3 . . ?
C005 C00D H00D 120.0 . . ?
C00C C00D C005 120.00(16) . . ?
C00C C00D H00D 120.0 . . ?
C006 C00E H00E 121.0 . . ?
C006 C00E C00K 117.90(18) . . ?
C00K C00E H00E 121.0 . . ?
C00A C00F C009 107.90(15) . . ?
C00N C00F C009 132.69(19) . . ?
C00N C00F C00A 119.38(19) . . ?
N002 C00G H00A 109.2 . . ?
N002 C00G H00B 109.2 . . ?
C00B C00G N002 112.09(15) . . ?
C00B C00G H00A 109.2 . . ?
C00B C00G H00B 109.2 . . ?
H00A C00G H00B 107.9 . . ?
C00B C00H H00H 119.9 . . ?
C00B C00H C00P 120.2(2) . . ?
C00P C00H H00H 119.9 . . ?
C00A C00I H00I 121.5 . . ?
C00A C00I C00O 117.0(2) . . ?
C00O C00I H00I 121.5 . . ?
C009 C00J H00J 120.4 . . ?
C00M C00J C009 119.2(2) . . ?
C00M C00J H00J 120.4 . . ?
C00E C00K H00K 119.5 . . ?
C00E C00K C00M 121.1(2) . . ?
C00M C00K H00K 119.5 . . ?
C00B C00L H00L 120.1 . . ?
C00B C00L C00Q 119.7(2) . . ?
C00Q C00L H00L 120.1 . . ?
C00J C00M C00K 120.86(19) . . ?
C00J C00M H00M 119.6 . . ?
C00K C00M H00M 119.6 . . ?
C00F C00N H00N 120.8 . . ?
C00S C00N C00F 118.5(2) . . ?
C00S C00N H00N 120.8 . . ?
C00I C00O H00O 119.3 . . ?
C00S C00O C00I 121.4(2) . . ?
C00S C00O H00O 119.3 . . ?
C00H C00P H00P 120.0 . . ?
C00R C00P C00H 120.0(2) . . ?
C00R C00P H00P 120.0 . . ?
C00L C00Q H00Q 120.0 . . ?
C00R C00Q C00L 120.1(2) . . ?
C00R C00Q H00Q 120.0 . . ?
C00P C00R C00Q 120.5(2) . . ?
C00P C00R H00R 119.7 . . ?
C00Q C00R H00R 119.7 . . ?
C00N C00S C00O 121.45(19) . . ?
C00N C00S H00S 119.3 . . ?
C00O C00S H00S 119.3 . . ?
HA O HB 102(4) . . ?

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
N002 C007 C008 C005 -0.1(3) . . . . ?
N002 C00C C00D C005 1.2(3) . . . . ?
N003 C005 C008 C007 178.90(17) . . . . ?
N003 C005 C00D C00C -179.41(17) . . . . ?
N003 C006 C009 C00F 0.93(19) . . . . ?
N003 C006 C009 C00J -178.33(17) . . . . ?
N003 C006 C00E C00K 177.40(18) . . . . ?
N003 C00A C00F C009 0.4(2) . . . . ?
N003 C00A C00F C00N -177.87(17) . . . . ?
N003 C00A C00I C00O 177.75(19) . . . . ?
C005 N003 C006 C009 -176.67(16) . . . . ?
C005 N003 C006 C00E 7.4(3) . . . . ?
C005 N003 C00A C00F 176.14(16) . . . . ?
C005 N003 C00A C00I 0.0(3) . . . . ?
C006 N003 C005 C008 -142.15(18) . . . . ?
C006 N003 C005 C00D 37.0(3) . . . . ?
C006 N003 C00A C00F 0.18(19) . . . . ?
C006 N003 C00A C00I -175.99(19) . . . . ?
C006 C009 C00F C00A -0.8(2) . . . . ?
C006 C009 C00F C00N 177.1(2) . . . . ?
C006 C009 C00J C00M 0.5(3) . . . . ?
C006 C00E C00K C00M -0.4(3) . . . . ?
C007 N002 C00C C00D -1.6(3) . . . . ?
C007 N002 C00G C00B 144.29(18) . . . . ?
C008 C005 C00D C00C -0.2(3) . . . . ?
C009 C006 C00E C00K 2.0(3) . . . . ?
C009 C00F C00N C00S -178.1(2) . . . . ?
C009 C00J C00M C00K 1.0(3) . . . . ?
C00A N003 C005 C008 42.6(3) . . . . ?
C00A N003 C005 C00D -138.27(18) . . . . ?
C00A N003 C006 C009 -0.70(19) . . . . ?
C00A N003 C006 C00E -176.62(18) . . . . ?
C00A C00F C00N C00S -0.3(3) . . . . ?
C00A C00I C00O C00S -1.1(3) . . . . ?
C00B C00H C00P C00R -0.7(3) . . . . ?
C00B C00L C00Q C00R 0.6(3) . . . . ?
C00C N002 C007 C008 1.0(3) . . . . ?
C00C N002 C00G C00B -39.7(3) . . . . ?
C00D C005 C008 C007 -0.3(3) . . . . ?
C00E C006 C009 C00F 177.25(16) . . . . ?
C00E C006 C009 C00J -2.0(3) . . . . ?
C00E C00K C00M C00J -1.0(3) . . . . ?
C00F C009 C00J C00M -178.5(2) . . . . ?
C00F C00A C00I C00O 2.1(3) . . . . ?
C00F C00N C00S C00O 1.3(3) . . . . ?
C00G N002 C007 C008 177.05(17) . . . . ?
C00G N002 C00C C00D -177.55(18) . . . . ?
C00G C00B C00H C00P -179.82(19) . . . . ?
C00G C00B C00L C00Q 179.85(19) . . . . ?
C00H C00B C00G N002 104.4(2) . . . . ?
C00H C00B C00L C00Q -1.4(3) . . . . ?
C00H C00P C00R C00Q -0.1(4) . . . . ?
C00I C00A C00F C009 176.90(17) . . . . ?
C00I C00A C00F C00N -1.4(3) . . . . ?
C00I C00O C00S C00N -0.5(4) . . . . ?
C00J C009 C00F C00A 178.3(2) . . . . ?
C00J C009 C00F C00N -3.8(4) . . . . ?
C00L C00B C00G N002 -76.8(2) . . . . ?
C00L C00B C00H C00P 1.4(3) . . . . ?
C00L C00Q C00R C00P 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.648
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: PE/DCM'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_white
_database_code_depnum_ccdc_archive 'CCDC 2068451'
loop_
_audit_author_name
_audit_author_address
'yi Chen'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.105(Br), 0.105(C24 H19 N2)'
_chemical_formula_sum            'C2.53 H2 Br0.11 N0.21'
_chemical_formula_weight         43.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.20980(10)
_cell_length_b                   13.45740(10)
_cell_length_c                   28.7733(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2017.31(5)
_cell_formula_units_Z            38
_cell_measurement_reflns_used    20717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      4.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  15.00   1.00    6.96    --   34.00 104.00  42.34   25
  2  ω     -7.00  18.00   1.00    6.96    --   34.00  99.00 158.79   25
  3  ω   -116.00 -22.00   1.00    6.96    --  -41.12 -37.00  60.00   94
  4  ω    -61.00 -17.00   1.00    6.96    --  -41.12 -37.00 -90.00   44
  5  ω   -121.00   0.00   1.00    6.96    --  -41.12 -19.00 150.00  121
  6  ω    -67.00  23.00   1.00    6.96    --  -41.12  57.00 150.00   90
  7  ω     23.00  96.00   1.00    6.96    --   41.12-125.00 -60.00   73
  8  ω     22.00  54.00   1.00    6.96    --   41.12 -99.00  60.00   32
  9  ω      5.00  31.00   1.00    6.96    --   42.00  89.00 -98.54   26
 10  ω     11.00  38.00   1.00    6.96    --   46.00  84.00 -15.82   27
 11  ω     17.00  43.00   1.00    6.96    --   50.00  80.00  99.88   26
 12  ω     23.00  49.00   1.00    6.96    --   54.00  74.00  46.54   26
 13  ω     24.00  63.00   1.00    6.96    --   54.00  74.00  -3.84   39
 14  ω     74.00 128.00   1.00    6.96    --   54.00  74.00  -3.84   54
 15  ω     95.00 120.00   1.00    6.96    --   54.00  74.00  46.54   25
 16  ω     26.00  60.00   1.00    6.96    --   58.00  77.00  66.78   34
 17  ω     26.00  61.00   1.00    6.96    --   58.00  76.00-161.30   35
 18  ω     30.00  60.00   1.00    6.96    --   62.00  77.00 149.25   30
 19  ω     30.00  56.00   1.00    6.96    --   62.00  75.00-110.08   26
 20  ω     98.00 124.00   1.00    6.96    --   66.00  77.00 118.64   26
 21  ω     33.00  59.00   1.00    6.96    --   66.00  77.00 118.64   26
 22  ω     33.00  59.00   1.00    6.96    --   66.00  77.00 -98.93   26
 23  ω     37.00  82.00   1.00    6.96    --   70.00  77.00 -72.58   45
 24  ω     73.00 177.00   1.00   27.83    --  105.32  77.00  30.00  104
 25  ω    127.00 177.00   1.00   27.83    --  105.32  77.00 -30.00   50
 26  ω    109.00 168.00   1.00   27.83    --  105.32  77.00 -60.00   59
 27  ω     73.00  99.00   1.00   27.83    --  105.32  77.00 -30.00   26
 28  ω     73.00 100.00   1.00   27.83    --  105.32  77.00   0.00   27
 29  ω     73.00  99.00   1.00   27.83    --  105.32  77.00 -60.00   26
 30  ω     73.00  98.00   1.00   27.83    --  105.32  77.00  60.00   25
 31  ω     73.00 171.00   1.00   27.83    --  105.32  77.00-120.00   98
 32  ω     34.00 123.00   1.00   27.83    --  105.32-132.00 -30.92   89
 33  ω     73.00 145.00   1.00   27.83    --  105.32  77.00-180.00   72
 34  ω     76.00 113.00   1.00   27.83    --  105.32  61.00 120.00   37
 35  ω     77.00 160.00   1.00   27.83    --  105.32  61.00   0.00   83
 36  ω     73.00 166.00   1.00   27.83    --  105.32  77.00 -90.00   93
 37  ω     76.00 108.00   1.00   27.83    --  105.32  61.00 150.00   32
 38  ω     45.00 105.00   1.00   27.83    --  105.32-125.00 -90.00   60
 39  ω     91.00 133.00   1.00   27.83    --  105.32 -77.00  60.00   42
 40  ω     79.00 105.00   1.00   27.83    --  105.32  61.00 -30.00   26
 41  ω     76.00 118.00   1.00   27.83    --  105.32  61.00-180.00   42
 42  ω     73.00 162.00   1.00   27.83    --  105.32  77.00  90.00   89
 43  ω    118.00 177.00   1.00   27.83    --  105.32  77.00 150.00   59
 44  ω     73.00 177.00   1.00   27.83    --  105.32  77.00-150.00  104
 45  ω     73.00  98.00   1.00   27.83    --  105.32  77.00 150.00   25
 46  ω    116.00 177.00   1.00   27.83    --  105.32 125.00-180.00   61
 47  ω     80.00 106.00   1.00   27.83    --  105.32  61.00  60.00   26
 48  ω     68.00 111.00   1.00   27.83    --  105.32-107.00 115.00   43
 49  ω     73.00 172.00   1.00   27.83    --  105.32  77.00 120.00   99
 50  ω    103.00 135.00   1.00   27.83    --  105.32  77.00  60.00   32
 51  ω     43.00 108.00   1.00   27.83    --  105.32 -94.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0711113000
_diffrn_orient_matrix_UB_12      0.0304205000
_diffrn_orient_matrix_UB_13      0.0499873000
_diffrn_orient_matrix_UB_21      -0.0236319000
_diffrn_orient_matrix_UB_22      0.1103642000
_diffrn_orient_matrix_UB_23      -0.0135967000
_diffrn_orient_matrix_UB_31      -0.2859760000
_diffrn_orient_matrix_UB_32      -0.0015453000
_diffrn_orient_matrix_UB_33      0.0135604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3521
_reflns_number_total             3602
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.083
_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)+(0.0524P)²+0.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0799
_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:
 C00D(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C009(H009), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.09829(7) 0.36218(3) 0.24183(2) 0.06603(14) Uani 1 1 d . . . . .
N002 N 0.3832(4) 0.61779(17) 0.26542(7) 0.0435(5) Uani 1 1 d . . . . .
N003 N 0.8452(5) 0.60557(19) 0.38242(8) 0.0477(5) Uani 1 1 d . . . . .
C004 C 0.6885(5) 0.6091(2) 0.34288(9) 0.0423(6) Uani 1 1 d . . . . .
C005 C 0.5211(6) 0.6868(2) 0.33650(9) 0.0461(6) Uani 1 1 d . . . . .
H005 H 0.508851 0.736479 0.358840 0.055 Uiso 1 1 calc R U . . .
C006 C 0.9833(6) 0.6861(2) 0.40068(9) 0.0471(6) Uani 1 1 d . . . . .
C007 C 0.5476(6) 0.5416(2) 0.27068(10) 0.0479(6) Uani 1 1 d . . . . .
H007 H 0.556686 0.492722 0.247866 0.057 Uiso 1 1 calc R U . . .
C008 C 0.3717(6) 0.6911(2) 0.29718(10) 0.0471(6) Uani 1 1 d . . . . .
H008 H 0.262432 0.744861 0.292498 0.057 Uiso 1 1 calc R U . . .
C009 C 0.7012(6) 0.5348(2) 0.30897(10) 0.0479(6) Uani 1 1 d . . . . .
H009 H 0.812914 0.481374 0.312480 0.057 Uiso 1 1 calc R U . . .
C00A C 0.3609(6) 0.6291(2) 0.17923(10) 0.0515(7) Uani 1 1 d . . . . .
C00B C 1.1439(6) 0.6493(3) 0.43677(9) 0.0525(7) Uani 1 1 d . . . . .
C00C C 0.9070(7) 0.5185(2) 0.40767(9) 0.0518(7) Uani 1 1 d . . . . .
C00D C 0.2132(6) 0.6216(2) 0.22368(10) 0.0518(7) Uani 1 1 d . . . . .
H00A H 0.099509 0.678374 0.226297 0.062 Uiso 1 1 calc R U . . .
H00B H 0.107886 0.562153 0.222878 0.062 Uiso 1 1 calc R U . . .
C00E C 0.9902(6) 0.7844(2) 0.38739(11) 0.0528(7) Uani 1 1 d . . . . .
H00E H 0.886464 0.807740 0.363461 0.063 Uiso 1 1 calc R U . . .
C00F C 1.0916(7) 0.5445(3) 0.44115(9) 0.0573(8) Uani 1 1 d . . . . .
C00G C 1.1566(7) 0.8475(3) 0.41079(12) 0.0610(8) Uani 1 1 d . . . . .
H00G H 1.164852 0.914215 0.402422 0.073 Uiso 1 1 calc R U . . .
C00H C 0.8020(8) 0.4252(3) 0.40491(13) 0.0668(9) Uani 1 1 d . . . . .
H00H H 0.676862 0.409889 0.383007 0.080 Uiso 1 1 calc R U . . .
C00I C 1.3087(8) 0.7145(3) 0.45923(10) 0.0677(10) Uani 1 1 d . . . . .
H00I H 1.416414 0.691723 0.482693 0.081 Uiso 1 1 calc R U . . .
C00J C 1.1815(9) 0.4712(4) 0.47152(11) 0.0761(11) Uani 1 1 d . . . . .
H00J H 1.307267 0.485931 0.493408 0.091 Uiso 1 1 calc R U . . .
C00K C 1.3117(8) 0.8122(3) 0.44670(12) 0.0678(9) Uani 1 1 d . . . . .
H00K H 1.419055 0.856086 0.462373 0.081 Uiso 1 1 calc R U . . .
C00L C 0.5402(10) 0.7024(3) 0.17298(13) 0.0773(11) Uani 1 1 d . . . . .
H00L H 0.574309 0.747095 0.196825 0.093 Uiso 1 1 calc R U . . .
C00M C 0.3103(10) 0.5630(3) 0.14384(12) 0.0725(10) Uani 1 1 d . . . . .
H00M H 0.189642 0.512870 0.147914 0.087 Uiso 1 1 calc R U . . .
C00N C 0.8913(10) 0.3544(3) 0.43644(13) 0.0793(11) Uani 1 1 d . . . . .
H00N H 0.822355 0.290706 0.435976 0.095 Uiso 1 1 calc R U . . .
C00O C 1.0811(11) 0.3775(3) 0.46843(14) 0.0880(14) Uani 1 1 d . . . . .
H00O H 1.141564 0.328153 0.488240 0.106 Uiso 1 1 calc R U . . .
C00P C 0.4425(14) 0.5721(4) 0.10169(14) 0.1029(19) Uani 1 1 d . . . . .
H00P H 0.407953 0.528572 0.077394 0.123 Uiso 1 1 calc R U . . .
C00Q C 0.6209(12) 0.6446(5) 0.09636(16) 0.109(2) Uani 1 1 d . . . . .
H00Q H 0.710578 0.649919 0.068526 0.131 Uiso 1 1 calc R U . . .
C00R C 0.6696(12) 0.7098(5) 0.13156(17) 0.1082(19) Uani 1 1 d . . . . .
H00R H 0.791193 0.759656 0.127479 0.130 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
N002 C007 1.345(4) . ?
N002 C008 1.346(4) . ?
N002 C00D 1.493(4) . ?
N003 C004 1.401(4) . ?
N003 C006 1.403(4) . ?
N003 C00C 1.416(4) . ?
C004 C005 1.373(4) . ?
C004 C009 1.399(4) . ?
C005 H005 0.9300 . ?
C005 C008 1.375(4) . ?
C006 C00B 1.423(4) . ?
C006 C00E 1.377(5) . ?
C007 H007 0.9300 . ?
C007 C009 1.365(4) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
C00A C00D 1.496(4) . ?
C00A C00L 1.370(5) . ?
C00A C00M 1.377(5) . ?
C00B C00F 1.442(5) . ?
C00B C00I 1.387(5) . ?
C00C C00F 1.405(5) . ?
C00C C00H 1.371(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00E H00E 0.9300 . ?
C00E C00G 1.388(5) . ?
C00F C00J 1.398(5) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.395(5) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.396(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.363(6) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.369(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00R 1.373(7) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.400(7) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.386(7) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.356(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.364(9) . ?
C00R H00R 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
C007 N002 C008 120.8(2) . . ?
C007 N002 C00D 119.6(2) . . ?
C008 N002 C00D 119.6(2) . . ?
C004 N003 C006 125.2(2) . . ?
C004 N003 C00C 125.2(3) . . ?
C006 N003 C00C 109.3(2) . . ?
C005 C004 N003 120.3(2) . . ?
C005 C004 C009 118.8(2) . . ?
C009 C004 N003 121.0(3) . . ?
C004 C005 H005 119.9 . . ?
C004 C005 C008 120.1(3) . . ?
C008 C005 H005 119.9 . . ?
N003 C006 C00B 107.8(3) . . ?
C00E C006 N003 130.6(3) . . ?
C00E C006 C00B 121.5(3) . . ?
N002 C007 H007 119.5 . . ?
N002 C007 C009 121.0(3) . . ?
C009 C007 H007 119.5 . . ?
N002 C008 C005 120.1(3) . . ?
N002 C008 H008 119.9 . . ?
C005 C008 H008 119.9 . . ?
C004 C009 H009 120.4 . . ?
C007 C009 C004 119.2(3) . . ?
C007 C009 H009 120.4 . . ?
C00L C00A C00D 120.8(3) . . ?
C00L C00A C00M 119.9(3) . . ?
C00M C00A C00D 119.3(3) . . ?
C006 C00B C00F 107.1(3) . . ?
C00I C00B C006 118.9(3) . . ?
C00I C00B C00F 134.0(3) . . ?
C00F C00C N003 107.5(3) . . ?
C00H C00C N003 129.6(3) . . ?
C00H C00C C00F 122.7(3) . . ?
N002 C00D C00A 112.6(2) . . ?
N002 C00D H00A 109.1 . . ?
N002 C00D H00B 109.1 . . ?
C00A C00D H00A 109.1 . . ?
C00A C00D H00B 109.1 . . ?
H00A C00D H00B 107.8 . . ?
C006 C00E H00E 121.0 . . ?
C006 C00E C00G 118.0(3) . . ?
C00G C00E H00E 121.0 . . ?
C00C C00F C00B 108.2(3) . . ?
C00J C00F C00B 132.9(4) . . ?
C00J C00F C00C 118.8(4) . . ?
C00E C00G H00G 119.6 . . ?
C00E C00G C00K 120.8(4) . . ?
C00K C00G H00G 119.6 . . ?
C00C C00H H00H 121.5 . . ?
C00C C00H C00N 117.0(4) . . ?
C00N C00H H00H 121.5 . . ?
C00B C00I H00I 120.2 . . ?
C00K C00I C00B 119.6(3) . . ?
C00K C00I H00I 120.2 . . ?
C00F C00J H00J 120.6 . . ?
C00O C00J C00F 118.8(4) . . ?
C00O C00J H00J 120.6 . . ?
C00G C00K H00K 119.4 . . ?
C00I C00K C00G 121.2(4) . . ?
C00I C00K H00K 119.4 . . ?
C00A C00L H00L 119.9 . . ?
C00A C00L C00R 120.1(4) . . ?
C00R C00L H00L 119.9 . . ?
C00A C00M H00M 120.3 . . ?
C00A C00M C00P 119.3(4) . . ?
C00P C00M H00M 120.3 . . ?
C00H C00N H00N 119.4 . . ?
C00O C00N C00H 121.1(4) . . ?
C00O C00N H00N 119.4 . . ?
C00J C00O C00N 121.5(4) . . ?
C00J C00O H00O 119.3 . . ?
C00N C00O H00O 119.3 . . ?
C00M C00P H00P 120.1 . . ?
C00Q C00P C00M 119.9(5) . . ?
C00Q C00P H00P 120.1 . . ?
C00P C00Q H00Q 119.8 . . ?
C00P C00Q C00R 120.4(4) . . ?
C00R C00Q H00Q 119.8 . . ?
C00L C00R H00R 119.8 . . ?
C00Q C00R C00L 120.4(5) . . ?
C00Q C00R H00R 119.8 . . ?

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
N002 C007 C009 C004 -0.7(5) . . . . ?
N003 C004 C005 C008 178.6(3) . . . . ?
N003 C004 C009 C007 -179.2(3) . . . . ?
N003 C006 C00B C00F -2.3(3) . . . . ?
N003 C006 C00B C00I 177.4(3) . . . . ?
N003 C006 C00E C00G -176.9(3) . . . . ?
N003 C00C C00F C00B 0.3(3) . . . . ?
N003 C00C C00F C00J 178.7(3) . . . . ?
N003 C00C C00H C00N -176.1(3) . . . . ?
C004 N003 C006 C00B -172.3(3) . . . . ?
C004 N003 C006 C00E 4.1(5) . . . . ?
C004 N003 C00C C00F 173.1(3) . . . . ?
C004 N003 C00C C00H -11.9(5) . . . . ?
C004 C005 C008 N002 2.0(4) . . . . ?
C005 C004 C009 C007 0.0(4) . . . . ?
C006 N003 C004 C005 -44.5(4) . . . . ?
C006 N003 C004 C009 134.7(3) . . . . ?
C006 N003 C00C C00F -1.7(3) . . . . ?
C006 N003 C00C C00H 173.3(3) . . . . ?
C006 C00B C00F C00C 1.2(3) . . . . ?
C006 C00B C00F C00J -176.9(4) . . . . ?
C006 C00B C00I C00K 0.7(5) . . . . ?
C006 C00E C00G C00K -0.1(5) . . . . ?
C007 N002 C008 C005 -2.7(4) . . . . ?
C007 N002 C00D C00A -62.6(4) . . . . ?
C008 N002 C007 C009 2.1(4) . . . . ?
C008 N002 C00D C00A 116.9(3) . . . . ?
C009 C004 C005 C008 -0.7(4) . . . . ?
C00A C00L C00R C00Q 0.0(9) . . . . ?
C00A C00M C00P C00Q 1.0(7) . . . . ?
C00B C006 C00E C00G -0.9(5) . . . . ?
C00B C00F C00J C00O 176.1(4) . . . . ?
C00B C00I C00K C00G -1.7(6) . . . . ?
C00C N003 C004 C005 141.5(3) . . . . ?
C00C N003 C004 C009 -39.3(4) . . . . ?
C00C N003 C006 C00B 2.5(3) . . . . ?
C00C N003 C006 C00E 178.9(3) . . . . ?
C00C C00F C00J C00O -1.9(5) . . . . ?
C00C C00H C00N C00O -1.1(6) . . . . ?
C00D N002 C007 C009 -178.5(3) . . . . ?
C00D N002 C008 C005 177.8(3) . . . . ?
C00D C00A C00L C00R -178.4(4) . . . . ?
C00D C00A C00M C00P 177.9(4) . . . . ?
C00E C006 C00B C00F -179.0(3) . . . . ?
C00E C006 C00B C00I 0.7(5) . . . . ?
C00E C00G C00K C00I 1.4(6) . . . . ?
C00F C00B C00I C00K -179.7(3) . . . . ?
C00F C00C C00H C00N -1.7(5) . . . . ?
C00F C00J C00O C00N -0.8(6) . . . . ?
C00H C00C C00F C00B -175.2(3) . . . . ?
C00H C00C C00F C00J 3.2(5) . . . . ?
C00H C00N C00O C00J 2.4(7) . . . . ?
C00I C00B C00F C00C -178.4(3) . . . . ?
C00I C00B C00F C00J 3.5(6) . . . . ?
C00L C00A C00D N002 -53.5(4) . . . . ?
C00L C00A C00M C00P -0.4(6) . . . . ?
C00M C00A C00D N002 128.2(3) . . . . ?
C00M C00A C00L C00R -0.1(7) . . . . ?
C00M C00P C00Q C00R -1.1(9) . . . . ?
C00P C00Q C00R C00L 0.6(9) . . . . ?

_olex2_date_sample_data_collection 2020-09-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.831
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: PE/DCM'
