# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_xxm-02
_database_code_depnum_ccdc_archive 'CCDC 2026743'
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_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         'C26 H21 Br N2 O2, C4 H8 O2'
_chemical_formula_sum            'C30 H29 Br N2 O4'
_chemical_formula_weight         561.46
_chemical_absolute_configuration ad
_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           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                   9.9350(2)
_cell_length_b                   12.0944(2)
_cell_length_c                   12.1297(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.004(2)
_cell_angle_gamma                90
_cell_volume                     1369.55(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1100
_cell_measurement_theta_min      4.9920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62679
_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            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5340
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.703
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.618
_diffrn_reflns_theta_min         3.878
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  33.00   1.00    1.00    --  -40.81  38.00 -30.00   97
  2  ω    -48.00  -3.00   1.00    1.00    --  -40.81 125.00  30.00   45
  3  ω   -110.00 -67.00   1.00    1.00    --  -40.81 -38.00  30.00   43
  4  ω     24.00  50.00   1.00    1.00    --   40.81-125.00  90.00   26
  5  ω     40.00 112.00   1.00    5.00    --  111.58 -30.00  60.00   72
  6  ω     92.00 151.00   1.00    5.00    --  111.58  30.00 -30.00   59
  7  ω    100.00 178.00   1.00    5.00    --  111.58  45.00-120.00   78
  8  ω     83.00 178.00   1.00    5.00    --  111.58  61.00  30.00   95
  9  ω     82.00 111.00   1.00    5.00    --  111.58  61.00 -60.00   29
 10  ω     40.00 135.00   1.00    5.00    --  111.58 -61.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298388000
_diffrn_orient_matrix_UB_12      -0.0407503000
_diffrn_orient_matrix_UB_13      0.1098269000
_diffrn_orient_matrix_UB_21      0.1010341000
_diffrn_orient_matrix_UB_22      0.0896033000
_diffrn_orient_matrix_UB_23      0.0741534000
_diffrn_orient_matrix_UB_31      -0.1270025000
_diffrn_orient_matrix_UB_32      0.0807671000
_diffrn_orient_matrix_UB_33      -0.0268900000
_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         0.392
_reflns_Friedel_fraction_full    0.457
_reflns_Friedel_fraction_max     0.416
_reflns_number_gt                3907
_reflns_number_total             4066
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.061
_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)+(0.0970P)²+1.2363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00G(H00C,H00D), C00H(H00E,H00F), C3AA(H3AA,H3AB)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C3(H3),
  C12(H12)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.4234(5) 0.7798(4) 0.3677(5) 0.0576(11) Uani 1 1 d . . . . .
N003 N 0.5685(4) 0.6327(4) 0.3727(4) 0.0355(9) Uani 1 1 d . . . . .
N004 N 0.7753(4) 0.4148(4) 0.5691(4) 0.0386(9) Uani 1 1 d . . . . .
H004 H 0.725358 0.356409 0.567736 0.046 Uiso 1 1 calc R . . . .
O005 O 0.3556(4) 0.6393(6) 0.5341(4) 0.0653(14) Uani 1 1 d . . . . .
H005 H 0.433951 0.636572 0.586504 0.098 Uiso 1 1 calc GR . . . .
C006 C 0.7306(5) 0.5047(4) 0.4978(4) 0.0319(9) Uani 1 1 d . . . . .
C007 C 0.4521(5) 0.6811(5) 0.3842(5) 0.0412(11) Uani 1 1 d . . . . .
C008 C 0.5739(5) 0.4467(5) 0.2944(4) 0.0369(11) Uani 1 1 d . . . . .
C009 C 0.8364(5) 0.5819(5) 0.5228(4) 0.0398(11) Uani 1 1 d . . . . .
C00A C 0.3680(5) 0.5971(5) 0.4280(4) 0.0406(11) Uani 1 1 d . . . . .
C00B C 0.6856(6) 0.6918(5) 0.3527(5) 0.0432(11) Uani 1 1 d . . . . .
H00A H 0.656079 0.766947 0.328430 0.052 Uiso 1 1 calc R . . . .
H00B H 0.709615 0.655980 0.290277 0.052 Uiso 1 1 calc R . . . .
C00C C 0.9139(5) 0.4327(5) 0.6437(4) 0.0388(11) Uani 1 1 d . . . . .
C00D C 0.5860(5) 0.5153(4) 0.4034(4) 0.0336(10) Uani 1 1 d . . . . .
C00E C 0.9550(5) 0.5383(5) 0.6165(5) 0.0444(12) Uani 1 1 d . . . . .
C00G C 0.4578(5) 0.4909(6) 0.4467(5) 0.0475(13) Uani 1 1 d . . . . .
H00C H 0.400400 0.430369 0.402259 0.057 Uiso 1 1 calc R . . . .
H00D H 0.492762 0.470743 0.529086 0.057 Uiso 1 1 calc R . . . .
C00H C 0.8181(6) 0.6935(5) 0.4653(5) 0.0495(13) Uani 1 1 d . . . . .
H00E H 0.902670 0.711763 0.446174 0.059 Uiso 1 1 calc R . . . .
H00F H 0.806271 0.749353 0.518601 0.059 Uiso 1 1 calc R . . . .
C00I C 1.0049(6) 0.3647(6) 0.7300(5) 0.0537(15) Uani 1 1 d . . . . .
H00I H 0.974120 0.296766 0.748336 0.064 Uiso 1 1 calc R . . . .
C00J C 0.2160(6) 0.5771(6) 0.3456(5) 0.0510(15) Uani 1 1 d . . . . .
C00L C 0.6502(8) 0.3513(6) 0.2985(6) 0.068(2) Uani 1 1 d . . . . .
H00L H 0.717881 0.329973 0.369562 0.081 Uiso 1 1 calc R . . . .
C00M C 1.1415(7) 0.4018(8) 0.7869(6) 0.071(2) Uani 1 1 d . . . . .
H00M H 1.205454 0.357185 0.843299 0.085 Uiso 1 1 calc R . . . .
C00O C 0.6301(11) 0.2868(8) 0.2021(8) 0.101(4) Uani 1 1 d . . . . .
H00O H 0.678320 0.219902 0.208362 0.121 Uiso 1 1 calc R . . . .
C00P C 0.4850(10) 0.4787(6) 0.1858(6) 0.076(3) Uani 1 1 d . . . . .
H00P H 0.435852 0.545296 0.177820 0.092 Uiso 1 1 calc R . . . .
C00Q C 1.0958(7) 0.5729(8) 0.6754(7) 0.072(2) Uani 1 1 d . . . . .
H00Q H 1.128301 0.640190 0.657181 0.087 Uiso 1 1 calc R . . . .
C00S C 0.1214(7) 0.5275(10) 0.3865(8) 0.084(3) Uani 1 1 d . . . . .
H00S H 0.150409 0.508645 0.465487 0.101 Uiso 1 1 calc R . . . .
C00T C 0.0256(12) 0.5804(9) 0.1565(9) 0.101(4) Uani 1 1 d . . . . .
H00T H -0.006475 0.599179 0.077338 0.122 Uiso 1 1 calc R . . . .
C00U C 1.1865(8) 0.5048(9) 0.7621(8) 0.082(3) Uani 1 1 d . . . . .
H00U H 1.278862 0.528724 0.804112 0.098 Uiso 1 1 calc R . . . .
C00V C 0.4664(12) 0.4142(9) 0.0874(6) 0.096(4) Uani 1 1 d . . . . .
H00V H 0.403270 0.435641 0.014315 0.115 Uiso 1 1 calc R . . . .
C00Y C -0.0182(8) 0.5032(13) 0.3153(13) 0.119(5) Uani 1 1 d . . . . .
H00Y H -0.079928 0.468750 0.347482 0.142 Uiso 1 1 calc R . . . .
Br1 Br 0.51536(19) 0.23118(14) -0.03704(10) 0.1622(10) Uani 1 1 d . . . . .
C0AA C 0.5413(10) 0.3206(9) 0.0999(7) 0.090(3) Uani 1 1 d . . . . .
C3 C -0.0638(8) 0.5283(11) 0.2033(12) 0.110(5) Uani 1 1 d . . . . .
H3 H -0.156808 0.510623 0.156122 0.132 Uiso 1 1 calc R . . . .
C12 C 0.1699(9) 0.6062(8) 0.2296(7) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.231232 0.642461 0.198404 0.094 Uiso 1 1 calc R . . . .
O0AA O 0.6347(6) 0.6848(9) 0.6877(5) 0.099(3) Uani 1 1 d . . . . .
O1AA O 0.8173(9) 0.6511(10) 0.8553(6) 0.114(3) Uani 1 1 d . . . . .
C2AA C 0.7021(12) 0.624(2) 0.7854(11) 0.164(10) Uani 1 1 d . . . . .
C2 C 0.6452(16) 0.5196(16) 0.8151(12) 0.149(8) Uani 1 1 d . . . . .
H2A H 0.553649 0.504068 0.756898 0.223 Uiso 1 1 calc GR . . . .
H2B H 0.634756 0.526431 0.890572 0.223 Uiso 1 1 calc GR . . . .
H2C H 0.710347 0.460385 0.816978 0.223 Uiso 1 1 calc GR . . . .
C3AA C 0.8789(15) 0.7615(14) 0.8223(10) 0.125(5) Uani 1 1 d . . . . .
H3AA H 0.885356 0.757176 0.744429 0.150 Uiso 1 1 calc R . . . .
H3AB H 0.820293 0.824541 0.826039 0.150 Uiso 1 1 calc R . . . .
C6 C 1.029(2) 0.7687(19) 0.9177(16) 0.182(10) Uani 1 1 d . . . . .
H6A H 1.084440 0.824932 0.896706 0.273 Uiso 1 1 calc GR . . . .
H6B H 1.077170 0.698790 0.923879 0.273 Uiso 1 1 calc GR . . . .
H6C H 1.019934 0.786902 0.991774 0.273 Uiso 1 1 calc GR . . . .


_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
O002 C007 1.228(7) . ?
N003 C007 1.346(6) . ?
N003 C00B 1.454(7) . ?
N003 C00D 1.463(7) . ?
N004 H004 0.8600 . ?
N004 C006 1.365(7) . ?
N004 C00C 1.382(6) . ?
O005 H005 0.8200 . ?
O005 C00A 1.428(6) . ?
C006 C009 1.360(7) . ?
C006 C00D 1.505(6) . ?
C007 C00A 1.522(8) . ?
C008 C00D 1.531(7) . ?
C008 C00L 1.371(9) . ?
C008 C00P 1.367(8) . ?
C009 C00E 1.429(7) . ?
C009 C00H 1.502(8) . ?
C00A C00G 1.536(9) . ?
C00A C00J 1.518(6) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C00H 1.539(7) . ?
C00C C00E 1.413(8) . ?
C00C C00I 1.394(8) . ?
C00D C00G 1.563(6) . ?
C00E C00Q 1.399(8) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H H00E 0.9700 . ?
C00H H00F 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00M 1.371(9) . ?
C00J C00S 1.344(12) . ?
C00J C12 1.369(11) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.363(10) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.390(13) . ?
C00O H00O 0.9300 . ?
C00O C0AA 1.317(11) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.384(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.396(11) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.391(11) . ?
C00T H00T 0.9300 . ?
C00T C3 1.362(19) . ?
C00T C12 1.438(12) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C0AA 1.335(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C3 1.31(2) . ?
Br1 C0AA 1.924(7) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
O0AA C2AA 1.36(2) . ?
O1AA C2AA 1.212(14) . ?
O1AA C3AA 1.576(16) . ?
C2AA C2 1.48(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C6 1.549(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 N003 C00B 124.6(5) . . ?
C007 N003 C00D 115.3(4) . . ?
C00B N003 C00D 119.2(4) . . ?
C006 N004 H004 125.5 . . ?
C006 N004 C00C 109.0(4) . . ?
C00C N004 H004 125.5 . . ?
C00A O005 H005 109.5 . . ?
N004 C006 C00D 124.7(4) . . ?
C009 C006 N004 110.3(4) . . ?
C009 C006 C00D 125.0(5) . . ?
O002 C007 N003 124.5(6) . . ?
O002 C007 C00A 125.5(5) . . ?
N003 C007 C00A 109.9(5) . . ?
C00L C008 C00D 123.0(5) . . ?
C00P C008 C00D 120.9(5) . . ?
C00P C008 C00L 116.1(6) . . ?
C006 C009 C00E 106.7(5) . . ?
C006 C009 C00H 123.5(5) . . ?
C00E C009 C00H 129.5(5) . . ?
O005 C00A C007 107.6(5) . . ?
O005 C00A C00G 113.0(5) . . ?
O005 C00A C00J 106.1(4) . . ?
C007 C00A C00G 104.4(4) . . ?
C00J C00A C007 114.7(5) . . ?
C00J C00A C00G 111.1(5) . . ?
N003 C00B H00A 109.6 . . ?
N003 C00B H00B 109.6 . . ?
N003 C00B C00H 110.4(4) . . ?
H00A C00B H00B 108.1 . . ?
C00H C00B H00A 109.6 . . ?
C00H C00B H00B 109.6 . . ?
N004 C00C C00E 107.0(4) . . ?
N004 C00C C00I 130.1(5) . . ?
C00I C00C C00E 122.9(5) . . ?
N003 C00D C006 106.0(4) . . ?
N003 C00D C008 109.8(4) . . ?
N003 C00D C00G 103.3(4) . . ?
C006 C00D C008 112.5(4) . . ?
C006 C00D C00G 113.8(4) . . ?
C008 C00D C00G 110.8(4) . . ?
C00C C00E C009 107.1(5) . . ?
C00Q C00E C009 134.8(6) . . ?
C00Q C00E C00C 118.0(6) . . ?
C00A C00G C00D 106.9(5) . . ?
C00A C00G H00C 110.3 . . ?
C00A C00G H00D 110.3 . . ?
C00D C00G H00C 110.3 . . ?
C00D C00G H00D 110.3 . . ?
H00C C00G H00D 108.6 . . ?
C009 C00H C00B 109.3(5) . . ?
C009 C00H H00E 109.8 . . ?
C009 C00H H00F 109.8 . . ?
C00B C00H H00E 109.8 . . ?
C00B C00H H00F 109.8 . . ?
H00E C00H H00F 108.3 . . ?
C00C C00I H00I 121.3 . . ?
C00M C00I C00C 117.5(6) . . ?
C00M C00I H00I 121.3 . . ?
C00S C00J C00A 119.5(7) . . ?
C00S C00J C12 117.6(7) . . ?
C12 C00J C00A 122.9(7) . . ?
C008 C00L H00L 118.9 . . ?
C00O C00L C008 122.2(6) . . ?
C00O C00L H00L 118.9 . . ?
C00I C00M H00M 119.3 . . ?
C00I C00M C00U 121.4(7) . . ?
C00U C00M H00M 119.3 . . ?
C00L C00O H00O 120.5 . . ?
C0AA C00O C00L 119.0(7) . . ?
C0AA C00O H00O 120.5 . . ?
C008 C00P H00P 119.2 . . ?
C008 C00P C00V 121.6(6) . . ?
C00V C00P H00P 119.2 . . ?
C00E C00Q H00Q 120.5 . . ?
C00U C00Q C00E 118.9(7) . . ?
C00U C00Q H00Q 120.5 . . ?
C00J C00S H00S 118.7 . . ?
C00J C00S C00Y 122.7(11) . . ?
C00Y C00S H00S 118.7 . . ?
C3 C00T H00T 120.1 . . ?
C3 C00T C12 119.8(11) . . ?
C12 C00T H00T 120.1 . . ?
C00M C00U C00Q 121.3(6) . . ?
C00M C00U H00U 119.4 . . ?
C00Q C00U H00U 119.4 . . ?
C00P C00V H00V 120.8 . . ?
C0AA C00V C00P 118.3(6) . . ?
C0AA C00V H00V 120.8 . . ?
C00S C00Y H00Y 119.6 . . ?
C3 C00Y C00S 120.7(12) . . ?
C3 C00Y H00Y 119.6 . . ?
C00O C0AA C00V 122.6(7) . . ?
C00O C0AA Br1 119.1(7) . . ?
C00V C0AA Br1 118.3(6) . . ?
C00T C3 H3 120.1 . . ?
C00Y C3 C00T 119.7(8) . . ?
C00Y C3 H3 120.1 . . ?
C00J C12 C00T 119.4(11) . . ?
C00J C12 H12 120.3 . . ?
C00T C12 H12 120.3 . . ?
C2AA O1AA C3AA 113.9(14) . . ?
O0AA C2AA C2 123.9(12) . . ?
O1AA C2AA O0AA 122(2) . . ?
O1AA C2AA C2 114.0(18) . . ?
C2AA C2 H2A 109.5 . . ?
C2AA C2 H2B 109.5 . . ?
C2AA C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1AA C3AA H3AA 111.2 . . ?
O1AA C3AA H3AB 111.2 . . ?
H3AA C3AA H3AB 109.2 . . ?
C6 C3AA O1AA 102.6(11) . . ?
C6 C3AA H3AA 111.2 . . ?
C6 C3AA H3AB 111.2 . . ?
C3AA C6 H6A 109.5 . . ?
C3AA C6 H6B 109.5 . . ?
C3AA C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_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 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.598
