# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_yez-20211130
_database_code_depnum_ccdc_archive 'CCDC 2126742'
loop_
_audit_author_name
_audit_author_address
'Guoli Chai'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H18 Br N O3'
_chemical_formula_sum            'C25 H18 Br N O3'
_chemical_formula_weight         460.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 Br1 N1 O1'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.61630(10)
_cell_length_b                   9.85540(10)
_cell_length_c                   10.88780(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.5520(10)
_cell_angle_gamma                90
_cell_volume                     1097.460(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5220
_cell_measurement_theta_min      4.2220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33241
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.537
_diffrn_reflns_theta_min         4.215
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -16.00   1.00    1.00    --  -35.62 -37.00  95.00   89
  2  ω     38.00 126.00   1.00    1.00    --  107.12 -37.00  95.00   88
  3  ω     88.00 176.00   1.00    1.00    --  107.12  37.00-109.00   88
  4  ω   -108.00 -34.00   1.00    1.00    --  -35.62 178.00 -90.00   74
  5  ω    -55.00  34.00   1.00    1.00    --  -35.62  37.00-109.00   89
  6  ω     57.00 108.00   1.00    1.00    --   35.62 178.00 150.00   51
  7  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 -60.00   84
  8  ω    -32.00  52.00   1.00    1.00    --   35.62 -57.00  60.00   84
  9  ω     19.00 103.00   1.00    1.00    --   35.62  57.00  60.00   84
 10  ω     16.00 105.00   1.00    1.00    --   35.62  37.00-109.00   89
 11  ω      6.00 107.00   1.00    1.00    --   35.62  19.00  60.00  101
 12  ω     19.00 103.00   1.00    1.00    --   35.62  57.00   0.00   84
 13  ω    -34.00  55.00   1.00    1.00    --   35.62 -37.00  95.00   89
 14  ω      9.00 103.00   1.00    1.00    --   35.62  77.00 -30.00   94
 15  ω     89.00 174.00   1.00    1.00    --  107.12  61.00   0.00   85
 16  ω     40.00 134.00   1.00    1.00    --  107.12 -77.00 150.00   94
 17  ω     80.00 175.00   1.00    1.00    --  107.12  77.00   0.00   95
 18  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -90.00   95
 19  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -60.00   91
 20  ω     69.00 178.00   1.00    1.00    --  107.12  15.00   0.00  109
 21  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 120.00   72
 22  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  30.00   95
 23  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  30.00   85
 24  ω     86.00 177.00   1.00    1.00    --  107.12  32.00   2.69   91
 25  ω     83.00 174.00   1.00    1.00    --  107.12  73.00 -17.46   91
 26  ω     39.00 125.00   1.00    1.00    --  107.12 -45.00-120.00   86
 27  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -60.00   85
 28  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  60.00   91
 29  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  30.00   91
 30  ω    100.00 177.00   1.00    1.00    --  107.12 111.00  60.00   77
 31  ω     40.00 134.00   1.00    1.00    --  107.12 -77.00   0.00   94
 32  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 -90.00   72
 33  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -60.00   86
 34  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -30.00   85
 35  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -60.00   95
 36  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -30.00   91
 37  ω     86.00 177.00   1.00    1.00    --  107.12  30.00   0.00   91
 38  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -30.00   95
 39  ω     69.00 178.00   1.00    1.00    --  107.12  15.00 -30.00  109
 40  ω    -62.00  32.00   1.00    1.00    --  -35.62  77.00 -90.00   94
 41  ω      9.00 103.00   1.00    1.00    --   35.62  77.00 -90.00   94
 42  ω      9.00 103.00   1.00    1.00    --   35.62  77.00 120.00   94
 43  ω     55.00 108.00   1.00    1.00    --   35.62-178.00-180.00   53
 44  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00-180.00   74
 45  ω     57.00 108.00   1.00    1.00    --   35.62 178.00  30.00   51
 46  ω      9.00 103.00   1.00    1.00    --   35.62  77.00-150.00   94
 47  ω      9.00 103.00   1.00    1.00    --   35.62  77.00-180.00   94
 48  ω      9.00 103.00   1.00    1.00    --   35.62  77.00  30.00   94
 49  ω     17.00 105.00   1.00    1.00    --   35.62  38.00 -60.00   88
 50  ω      9.00 103.00   1.00    1.00    --   35.62  77.00  90.00   94
 51  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -30.00   74
 52  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-150.00   86
 53  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 150.00   85
 54  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 120.00   91
 55  ω     86.00 177.00   1.00    1.00    --  107.12  30.00-180.00   91
 56  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-150.00   85
 57  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-180.00   85
 58  ω     37.00 113.00   1.00    1.00    --  107.12-111.00   0.00   76
 59  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  90.00   95
 60  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-120.00   95
 61  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  60.00   95
 62  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-180.00   86
 63  ω     39.00 125.00   1.00    1.00    --  107.12 -45.00 -30.00   86
 64  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 120.00   95
 65  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-150.00   95
 66  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  60.00   85
 67  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-120.00   85
 68  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 150.00   91
 69  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-180.00   95
 70  ω     37.00 101.00   1.00    1.00    --  107.12-111.00-180.00   64
 71  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 150.00   95
 72  ω     90.00 176.00   1.00    1.00    --  107.12  44.00 139.03   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1210884000
_diffrn_orient_matrix_UB_12      0.0729480000
_diffrn_orient_matrix_UB_13      -0.0838803000
_diffrn_orient_matrix_UB_21      -0.0658960000
_diffrn_orient_matrix_UB_22      -0.0066269000
_diffrn_orient_matrix_UB_23      0.1098996000
_diffrn_orient_matrix_UB_31      0.0606911000
_diffrn_orient_matrix_UB_32      0.1380774000
_diffrn_orient_matrix_UB_33      0.0495726000
_diffrn_oxdiff_digest_frames     
;
01104b8ad377f8c22de343de1a9deea1e600028fbf6
;
_diffrn_oxdiff_digest_hkl        
;
01aa8cbf7767ce0d73f492bb450304ad9c8264
;
_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         0.782
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                3871
_reflns_number_total             4019
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.090
_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)+(0.0957P)²+0.7821P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1708
_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 Ternary CH refined with riding coordinates:
 C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00C), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U)
;
_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 1.04786(11) 0.43982(14) 1.26004(8) 0.1156(5) Uani 1 1 d . . . . .
O002 O 0.3358(5) 0.6411(5) 0.3155(5) 0.0658(12) Uani 1 1 d . . . . .
O003 O 0.2924(5) 0.7254(5) 0.6011(6) 0.0730(13) Uani 1 1 d . . . . .
O004 O 0.3539(5) 0.2729(5) 0.5505(5) 0.0671(13) Uani 1 1 d . . . . .
N005 N 0.3518(4) 0.5061(5) 0.5637(5) 0.0446(10) Uani 1 1 d . . . . .
C006 C 0.5843(5) 0.4913(6) 0.6626(5) 0.0456(11) Uani 1 1 d . . . . .
H006 H 0.6028 0.3990 0.6700 0.055 Uiso 1 1 calc R . . . .
C007 C 0.5002(5) 0.4853(6) 0.4231(5) 0.0473(12) Uani 1 1 d . . . . .
H00A H 0.5900 0.5001 0.4214 0.057 Uiso 1 1 calc R . . . .
H00B H 0.4846 0.3882 0.4196 0.057 Uiso 1 1 calc R . . . .
C008 C 0.7477(6) 0.5367(7) 0.8704(5) 0.0502(13) Uani 1 1 d . . . . .
C009 C 0.4814(5) 0.5409(6) 0.5483(5) 0.0460(11) Uani 1 1 d . . . . .
H009 H 0.4876 0.6400 0.5458 0.055 Uiso 1 1 calc R . . . .
C00A C 0.6495(6) 0.5733(7) 0.7527(5) 0.0507(12) Uani 1 1 d . . . . .
H00C H 0.6310 0.6653 0.7402 0.061 Uiso 1 1 calc R . . . .
C00B C 0.4098(5) 0.5510(6) 0.3070(6) 0.0511(13) Uani 1 1 d . . . . .
C00C C 0.2689(6) 0.6071(6) 0.5921(5) 0.0482(12) Uani 1 1 d . . . . .
C00D C 0.1722(5) 0.3940(7) 0.5964(5) 0.0490(13) Uani 1 1 d . . . . .
C00E C 0.1541(6) 0.5296(7) 0.6108(6) 0.0518(14) Uani 1 1 d . . . . .
C00F C 0.3017(5) 0.3752(6) 0.5677(5) 0.0448(12) Uani 1 1 d . . . . .
C00G C 0.4129(7) 0.4956(7) 0.1784(6) 0.0608(15) Uani 1 1 d . . . . .
C00H C 0.9267(7) 0.4818(8) 1.0992(6) 0.068(2) Uani 1 1 d . . . . .
C00I C 0.0410(7) 0.5792(10) 0.6371(7) 0.074(2) Uani 1 1 d . . . . .
H00I H 0.0275 0.6712 0.6477 0.089 Uiso 1 1 calc R . . . .
C00J C 0.7896(6) 0.4046(8) 0.9018(6) 0.0630(17) Uani 1 1 d . . . . .
H00J H 0.7567 0.3344 0.8452 0.076 Uiso 1 1 calc R . . . .
C00K C 0.0836(7) 0.2981(9) 0.6106(7) 0.0666(18) Uani 1 1 d . . . . .
H00K H 0.0993 0.2059 0.6040 0.080 Uiso 1 1 calc R . . . .
C00L C 0.8927(10) 0.6106(9) 1.0696(8) 0.092(3) Uani 1 1 d . . . . .
H00L H 0.9302 0.6803 1.1250 0.110 Uiso 1 1 calc R . . . .
C00M C 0.3094(9) 0.5285(9) 0.0736(7) 0.081(2) Uani 1 1 d . . . . .
H00M H 0.2418 0.5833 0.0843 0.097 Uiso 1 1 calc R . . . .
C00N C -0.0310(8) 0.3449(12) 0.6352(8) 0.081(3) Uani 1 1 d . . . . .
H00N H -0.0943 0.2832 0.6440 0.097 Uiso 1 1 calc R . . . .
C00O C -0.0509(8) 0.4801(16) 0.6465(8) 0.100(4) Uani 1 1 d . . . . .
H00O H -0.1293 0.5083 0.6611 0.120 Uiso 1 1 calc R . . . .
C00P C 0.8799(7) 0.3761(8) 1.0168(7) 0.0693(18) Uani 1 1 d . . . . .
H00P H 0.9083 0.2878 1.0378 0.083 Uiso 1 1 calc R . . . .
C00Q C 0.8014(10) 0.6392(9) 0.9561(7) 0.084(2) Uani 1 1 d . . . . .
H00Q H 0.7753 0.7285 0.9367 0.101 Uiso 1 1 calc R . . . .
C00R C 0.5124(8) 0.4108(12) 0.1628(7) 0.087(3) Uani 1 1 d . . . . .
H00R H 0.5803 0.3854 0.2325 0.104 Uiso 1 1 calc R . . . .
C00S C 0.3067(14) 0.4798(13) -0.0463(8) 0.111(4) Uani 1 1 d . . . . .
H00S H 0.2373 0.5005 -0.1163 0.133 Uiso 1 1 calc R . . . .
C00T C 0.4104(15) 0.399(2) -0.0605(9) 0.138(6) Uani 1 1 d . . . . .
H00T H 0.4109 0.3684 -0.1412 0.166 Uiso 1 1 calc R . . . .
C00U C 0.5085(13) 0.3643(17) 0.0400(10) 0.130(5) Uani 1 1 d . . . . .
H00U H 0.5752 0.3088 0.0283 0.156 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
Br01 C00H 1.920(7) . ?
O002 C00B 1.206(8) . ?
O003 C00C 1.191(8) . ?
O004 C00F 1.189(7) . ?
N005 C009 1.471(6) . ?
N005 C00C 1.417(7) . ?
N005 C00F 1.401(7) . ?
C006 C009 1.501(7) . ?
C006 C00A 1.315(8) . ?
C007 C009 1.531(8) . ?
C007 C00B 1.513(7) . ?
C008 C00A 1.464(8) . ?
C008 C00J 1.389(10) . ?
C008 C00Q 1.390(9) . ?
C00B C00G 1.511(9) . ?
C00C C00E 1.497(9) . ?
C00D C00E 1.365(10) . ?
C00D C00F 1.500(7) . ?
C00D C00K 1.371(9) . ?
C00E C00I 1.396(9) . ?
C00G C00M 1.394(10) . ?
C00G C00R 1.393(11) . ?
C00H C00L 1.335(13) . ?
C00H C00P 1.378(9) . ?
C00I C00O 1.403(16) . ?
C00J C00P 1.386(10) . ?
C00K C00N 1.393(11) . ?
C00L C00Q 1.380(12) . ?
C00M C00S 1.384(13) . ?
C00N C00O 1.360(16) . ?
C00R C00U 1.403(13) . ?
C00S C00T 1.402(18) . ?
C00T C00U 1.336(18) . ?

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
C00C N005 C009 121.1(5) . . ?
C00F N005 C009 126.4(5) . . ?
C00F N005 C00C 112.1(4) . . ?
C00A C006 C009 122.6(6) . . ?
C00B C007 C009 112.7(5) . . ?
C00J C008 C00A 123.6(6) . . ?
C00J C008 C00Q 118.0(6) . . ?
C00Q C008 C00A 118.4(6) . . ?
N005 C009 C006 109.0(4) . . ?
N005 C009 C007 111.5(4) . . ?
C006 C009 C007 112.5(4) . . ?
C006 C00A C008 127.6(6) . . ?
O002 C00B C007 122.1(6) . . ?
O002 C00B C00G 121.0(5) . . ?
C00G C00B C007 116.9(5) . . ?
O003 C00C N005 125.2(6) . . ?
O003 C00C C00E 130.4(6) . . ?
N005 C00C C00E 104.3(5) . . ?
C00E C00D C00F 108.0(5) . . ?
C00E C00D C00K 122.6(6) . . ?
C00K C00D C00F 129.3(7) . . ?
C00D C00E C00C 109.8(5) . . ?
C00D C00E C00I 121.4(7) . . ?
C00I C00E C00C 128.8(7) . . ?
O004 C00F N005 125.4(5) . . ?
O004 C00F C00D 129.0(6) . . ?
N005 C00F C00D 105.7(5) . . ?
C00M C00G C00B 117.8(7) . . ?
C00R C00G C00B 122.4(6) . . ?
C00R C00G C00M 119.8(7) . . ?
C00L C00H Br01 119.8(5) . . ?
C00L C00H C00P 122.3(7) . . ?
C00P C00H Br01 117.9(6) . . ?
C00E C00I C00O 115.1(9) . . ?
C00P C00J C008 120.7(6) . . ?
C00D C00K C00N 117.1(8) . . ?
C00H C00L C00Q 119.3(7) . . ?
C00S C00M C00G 120.3(9) . . ?
C00O C00N C00K 120.4(8) . . ?
C00N C00O C00I 123.2(8) . . ?
C00H C00P C00J 118.5(7) . . ?
C00L C00Q C008 121.1(8) . . ?
C00G C00R C00U 118.9(9) . . ?
C00M C00S C00T 118.9(10) . . ?
C00U C00T C00S 121.2(10) . . ?
C00T C00U C00R 120.9(12) . . ?

_olex2_date_sample_data_collection 2021-12-01
_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 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.553
