# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_C20H24Br1N1O2_P21
_database_code_depnum_ccdc_archive 'CCDC 2415308'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Br N O2)'
_chemical_formula_sum            'C40 H48 Br2 N2 O4'
_chemical_formula_weight         780.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4950(6)
_cell_length_b                   15.3001(10)
_cell_length_c                   11.7177(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.033(2)
_cell_angle_gamma                90
_cell_volume                     1867.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.672
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.8262.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker D8 Venture'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6814
_reflns_number_total             8582
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.015
_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)+(0.0385P)²+0.9583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          loop
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C12(H12), C13(H13), C15(H15), C22(H22), C23(H23),
 C28(H28), C34(H34), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;
_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
Br1 Br 0.90276(6) 0.22508(4) 0.59259(6) 0.03048(19) Uani 1 1 d . . . . .
Br2 Br 0.88134(6) 0.77716(4) 0.09320(6) 0.02959(19) Uani 1 1 d . . . . .
O1 O 0.8204(4) 0.6632(3) 0.7256(3) 0.0231(9) Uani 1 1 d . . . . .
O2 O 0.5666(4) 0.5657(4) 0.7939(4) 0.0278(11) Uani 1 1 d . . . . .
O3 O 0.7821(4) 0.2816(3) 0.2588(3) 0.0231(9) Uani 1 1 d . . . . .
O4 O 0.5773(4) 0.4213(3) 0.2961(4) 0.0260(11) Uani 1 1 d . . . . .
N1 N 0.5778(5) 0.6126(4) 0.6096(5) 0.0206(12) Uani 1 1 d . . . . .
N2 N 0.5908(5) 0.3780(4) 0.1103(5) 0.0206(12) Uani 1 1 d . . . . .
C1 C 0.8100(5) 0.3267(5) 0.6259(6) 0.0240(16) Uani 1 1 d . . . . .
C2 C 0.8073(6) 0.3507(5) 0.7392(6) 0.0268(16) Uani 1 1 d . . . . .
H2 H 0.849616 0.317449 0.798575 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7410(6) 0.4247(5) 0.7625(6) 0.0259(16) Uani 1 1 d . . . . .
H3 H 0.738064 0.441337 0.838427 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6777(6) 0.4753(5) 0.6736(6) 0.0211(15) Uani 1 1 d . . . . .
C5 C 0.6082(6) 0.5561(5) 0.7024(6) 0.0220(15) Uani 1 1 d . . . . .
C6 C 0.6287(5) 0.6863(4) 0.5916(6) 0.0209(14) Uani 1 1 d . . . . .
C7 C 0.5797(5) 0.7344(5) 0.4870(5) 0.0196(14) Uani 1 1 d . . . . .
C8 C 0.6387(6) 0.8087(5) 0.4610(6) 0.0233(15) Uani 1 1 d . . . . .
H8 H 0.602589 0.840057 0.397092 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7554(6) 0.8436(5) 0.5259(6) 0.0218(14) Uani 1 1 d . . . . .
C10 C 0.8104(6) 0.9270(5) 0.4832(6) 0.0262(16) Uani 1 1 d . . . . .
C11 C 0.9376(6) 0.9530(5) 0.5540(7) 0.0328(18) Uani 1 1 d . . . . .
H11A H 0.999434 0.907170 0.550260 0.049 Uiso 1 1 calc R U . . .
H11B H 0.923874 0.962322 0.632537 0.049 Uiso 1 1 calc R U . . .
H11C H 0.969147 1.005889 0.523295 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6809(6) 0.4486(5) 0.5596(6) 0.0236(16) Uani 1 1 d . . . . .
H12 H 0.637183 0.480754 0.499827 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7487(6) 0.3748(5) 0.5355(6) 0.0231(15) Uani 1 1 d . . . . .
H13 H 0.752995 0.357875 0.459824 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4678(6) 0.6959(5) 0.4103(6) 0.0254(16) Uani 1 1 d . . . . .
H14A H 0.440450 0.736038 0.349289 0.038 Uiso 1 1 calc R U . . .
H14B H 0.398210 0.685156 0.454544 0.038 Uiso 1 1 calc R U . . .
H14C H 0.493590 0.641840 0.378335 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8033(6) 0.8017(4) 0.6225(6) 0.0223(15) Uani 1 1 d . . . . .
H15 H 0.883141 0.818894 0.658797 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7351(5) 0.7287(5) 0.6749(5) 0.0208(12) Uani 1 1 d . . . . .
C17 C 0.6707(6) 0.7694(6) 0.7743(6) 0.0278(16) Uani 1 1 d . . . . .
H17A H 0.607774 0.811527 0.743729 0.042 Uiso 1 1 calc R U . . .
H17B H 0.734639 0.797701 0.827323 0.042 Uiso 1 1 calc R U . . .
H17C H 0.629722 0.724260 0.813475 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9024(6) 0.6283(5) 0.6510(6) 0.0260(15) Uani 1 1 d . . . . .
H18A H 0.853058 0.611946 0.579759 0.039 Uiso 1 1 calc R U . . .
H18B H 0.945202 0.577668 0.685712 0.039 Uiso 1 1 calc R U . . .
H18C H 0.965025 0.671322 0.636560 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7133(7) 1.0013(5) 0.4943(8) 0.0371(19) Uani 1 1 d . . . . .
H19A H 0.748805 1.055631 0.472211 0.056 Uiso 1 1 calc R U . . .
H19B H 0.695403 1.005031 0.572564 0.056 Uiso 1 1 calc R U . . .
H19C H 0.635235 0.989345 0.445058 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8343(7) 0.9177(5) 0.3570(6) 0.0318(17) Uani 1 1 d . . . . .
H20A H 0.754522 0.905846 0.310223 0.048 Uiso 1 1 calc R U . . .
H20B H 0.893050 0.870494 0.350006 0.048 Uiso 1 1 calc R U . . .
H20C H 0.870176 0.971055 0.331856 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7969(5) 0.6715(5) 0.1265(6) 0.0211(14) Uani 1 1 d . . . . .
C22 C 0.7893(6) 0.6497(5) 0.2413(6) 0.0242(16) Uani 1 1 d . . . . .
H22 H 0.824012 0.686020 0.300780 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7288(6) 0.5727(5) 0.2634(6) 0.0222(15) Uani 1 1 d . . . . .
H23 H 0.723719 0.556273 0.339174 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6750(5) 0.5190(5) 0.1740(6) 0.0190(14) Uani 1 1 d . . . . .
C25 C 0.6158(6) 0.4339(5) 0.2025(6) 0.0226(15) Uani 1 1 d . . . . .
C26 C 0.6537(5) 0.3133(4) 0.0763(5) 0.0164(13) Uani 1 1 d . . . . .
C27 C 0.7849(5) 0.2834(4) 0.1368(5) 0.0189(12) Uani 1 1 d . . . . .
C28 C 0.8243(6) 0.1957(4) 0.0965(6) 0.0204(14) Uani 1 1 d . . . . .
H28 H 0.895011 0.169119 0.138146 0.024 Uiso 1 1 calc R U . . .
C29 C 0.7661(6) 0.1525(5) 0.0055(6) 0.0221(15) Uani 1 1 d . . . . .
C30 C 0.8073(6) 0.0622(5) -0.0330(6) 0.0253(15) Uani 1 1 d . . . . .
C31 C 0.9241(7) 0.0276(5) 0.0438(7) 0.0324(18) Uani 1 1 d . . . . .
H31A H 0.946279 -0.029208 0.017454 0.049 Uiso 1 1 calc R U . . .
H31B H 0.904520 0.023354 0.121552 0.049 Uiso 1 1 calc R U . . .
H31C H 0.995147 0.066706 0.040910 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6937(7) -0.0010(5) -0.0279(8) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.623759 0.015888 -0.084161 0.059 Uiso 1 1 calc R U . . .
H32B H 0.666431 0.001091 0.047353 0.059 Uiso 1 1 calc R U . . .
H32C H 0.720099 -0.059411 -0.043623 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8409(8) 0.0666(6) -0.1568(7) 0.039(2) Uani 1 1 d . . . . .
H33A H 0.767667 0.086795 -0.206976 0.059 Uiso 1 1 calc R U . . .
H33B H 0.864754 0.009437 -0.180578 0.059 Uiso 1 1 calc R U . . .
H33C H 0.911271 0.106175 -0.160186 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6526(6) 0.1930(4) -0.0590(6) 0.0206(15) Uani 1 1 d . . . . .
H34 H 0.614938 0.164823 -0.124922 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6000(5) 0.2674(5) -0.0292(6) 0.0218(15) Uani 1 1 d . . . . .
C36 C 0.4807(6) 0.3066(5) -0.0963(6) 0.0261(17) Uani 1 1 d . . . . .
H36A H 0.499520 0.364591 -0.120800 0.039 Uiso 1 1 calc R U . . .
H36B H 0.413083 0.309102 -0.048147 0.039 Uiso 1 1 calc R U . . .
H36C H 0.454145 0.270998 -0.162350 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8866(5) 0.3509(4) 0.1145(6) 0.0228(15) Uani 1 1 d . . . . .
H37A H 0.969619 0.331042 0.148021 0.034 Uiso 1 1 calc R U . . .
H37B H 0.867471 0.405783 0.148230 0.034 Uiso 1 1 calc R U . . .
H37C H 0.886654 0.358202 0.033081 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6929(6) 0.2185(6) 0.2939(6) 0.0291(15) Uani 1 1 d . . . . .
H38A H 0.607604 0.232877 0.259891 0.044 Uiso 1 1 calc R U . . .
H38B H 0.696387 0.219141 0.376158 0.044 Uiso 1 1 calc R U . . .
H38C H 0.715241 0.161290 0.269083 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6820(6) 0.5444(5) 0.0621(6) 0.0210(15) Uani 1 1 d . . . . .
H39 H 0.645228 0.509296 0.002162 0.025 Uiso 1 1 calc R U . . .
C40 C 0.7425(6) 0.6212(5) 0.0370(6) 0.0228(15) Uani 1 1 d . . . . .
H40 H 0.746163 0.638191 -0.038732 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.900(7) . ?
Br2 C21 1.907(7) . ?
O1 C16 1.425(7) . ?
O1 C18 1.404(7) . ?
O2 C5 1.216(8) . ?
O3 C27 1.434(7) . ?
O3 C38 1.440(8) . ?
O4 C25 1.230(8) . ?
N1 C5 1.395(9) . ?
N1 C6 1.276(9) . ?
N2 C25 1.377(9) . ?
N2 C26 1.279(8) . ?
C1 C2 1.381(10) . ?
C1 C13 1.383(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(9) . ?
C4 C5 1.494(10) . ?
C4 C12 1.402(10) . ?
C6 C7 1.468(9) . ?
C6 C16 1.534(8) . ?
C7 C8 1.347(10) . ?
C7 C14 1.508(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.461(9) . ?
C9 C10 1.511(10) . ?
C9 C15 1.344(9) . ?
C10 C11 1.536(9) . ?
C10 C19 1.543(10) . ?
C10 C20 1.536(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.382(10) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.497(9) . ?
C16 C17 1.547(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.397(9) . ?
C21 C40 1.367(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(9) . ?
C24 C25 1.498(10) . ?
C24 C39 1.378(9) . ?
C26 C27 1.539(8) . ?
C26 C35 1.472(9) . ?
C27 C28 1.498(9) . ?
C27 C37 1.531(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.337(9) . ?
C29 C30 1.532(10) . ?
C29 C34 1.467(9) . ?
C30 C31 1.525(10) . ?
C30 C32 1.543(10) . ?
C30 C33 1.535(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.331(10) . ?
C35 C36 1.518(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.384(10) . ?
C40 H40 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
C18 O1 C16 114.2(5) . . ?
C27 O3 C38 113.0(5) . . ?
C6 N1 C5 128.0(6) . . ?
C26 N2 C25 131.9(6) . . ?
C2 C1 Br1 119.1(5) . . ?
C2 C1 C13 122.2(7) . . ?
C13 C1 Br1 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C12 118.9(7) . . ?
C12 C4 C5 121.7(6) . . ?
O2 C5 N1 122.7(6) . . ?
O2 C5 C4 122.5(7) . . ?
N1 C5 C4 114.1(6) . . ?
N1 C6 C7 118.0(6) . . ?
N1 C6 C16 123.8(6) . . ?
C7 C6 C16 118.2(6) . . ?
C6 C7 C14 118.0(6) . . ?
C8 C7 C6 119.2(6) . . ?
C8 C7 C14 122.8(6) . . ?
C7 C8 H8 117.6 . . ?
C7 C8 C9 124.7(6) . . ?
C9 C8 H8 117.6 . . ?
C8 C9 C10 117.8(6) . . ?
C15 C9 C8 117.9(6) . . ?
C15 C9 C10 124.3(6) . . ?
C9 C10 C11 112.5(6) . . ?
C9 C10 C19 108.1(5) . . ?
C9 C10 C20 110.8(6) . . ?
C11 C10 C19 107.6(6) . . ?
C11 C10 C20 108.1(6) . . ?
C20 C10 C19 109.6(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 119.8 . . ?
C13 C12 C4 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C1 C13 H13 120.6 . . ?
C12 C13 C1 118.7(7) . . ?
C12 C13 H13 120.6 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15 118.2 . . ?
C9 C15 C16 123.5(6) . . ?
C16 C15 H15 118.2 . . ?
O1 C16 C6 109.8(5) . . ?
O1 C16 C15 112.8(4) . . ?
O1 C16 C17 106.3(5) . . ?
C6 C16 C17 107.3(5) . . ?
C15 C16 C6 113.7(5) . . ?
C15 C16 C17 106.5(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Br2 118.8(5) . . ?
C40 C21 Br2 118.7(5) . . ?
C40 C21 C22 122.5(6) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.8(6) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.0(6) . . ?
C39 C24 C23 119.0(7) . . ?
C39 C24 C25 122.0(6) . . ?
O4 C25 N2 123.4(6) . . ?
O4 C25 C24 121.7(6) . . ?
N2 C25 C24 114.2(6) . . ?
N2 C26 C27 123.6(6) . . ?
N2 C26 C35 118.1(6) . . ?
C35 C26 C27 118.3(5) . . ?
O3 C27 C26 109.8(5) . . ?
O3 C27 C28 109.7(5) . . ?
O3 C27 C37 106.5(5) . . ?
C28 C27 C26 112.8(5) . . ?
C28 C27 C37 108.9(5) . . ?
C37 C27 C26 108.9(5) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 C27 125.2(6) . . ?
C29 C28 H28 117.4 . . ?
C28 C29 C30 124.2(6) . . ?
C28 C29 C34 117.7(6) . . ?
C34 C29 C30 118.0(6) . . ?
C29 C30 C32 107.9(5) . . ?
C29 C30 C33 110.2(6) . . ?
C31 C30 C29 112.0(6) . . ?
C31 C30 C32 109.1(7) . . ?
C31 C30 C33 108.2(6) . . ?
C33 C30 C32 109.4(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34 117.9 . . ?
C35 C34 C29 124.2(6) . . ?
C35 C34 H34 117.9 . . ?
C26 C35 C36 116.9(6) . . ?
C34 C35 C26 120.0(6) . . ?
C34 C35 C36 123.0(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 H39 119.3 . . ?
C24 C39 C40 121.4(6) . . ?
C40 C39 H39 119.3 . . ?
C21 C40 C39 118.3(7) . . ?
C21 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 179.4(5) . . . . ?
Br1 C1 C13 C12 179.8(5) . . . . ?
Br2 C21 C22 C23 -179.5(5) . . . . ?
Br2 C21 C40 C39 179.7(5) . . . . ?
O3 C27 C28 C29 133.4(6) . . . . ?
N1 C6 C7 C8 -174.5(6) . . . . ?
N1 C6 C7 C14 2.9(8) . . . . ?
N1 C6 C16 O1 37.1(8) . . . . ?
N1 C6 C16 C15 164.5(6) . . . . ?
N1 C6 C16 C17 -78.0(8) . . . . ?
N2 C26 C27 O3 44.8(8) . . . . ?
N2 C26 C27 C28 167.4(6) . . . . ?
N2 C26 C27 C37 -71.5(7) . . . . ?
N2 C26 C35 C34 -170.8(6) . . . . ?
N2 C26 C35 C36 6.2(9) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C1 C13 C12 -1.0(10) . . . . ?
C2 C3 C4 C5 -179.1(6) . . . . ?
C2 C3 C4 C12 1.1(10) . . . . ?
C3 C4 C5 O2 -25.3(10) . . . . ?
C3 C4 C5 N1 164.3(6) . . . . ?
C3 C4 C12 C13 -1.9(10) . . . . ?
C4 C12 C13 C1 1.8(10) . . . . ?
C5 N1 C6 C7 -179.8(6) . . . . ?
C5 N1 C6 C16 -1.9(10) . . . . ?
C5 C4 C12 C13 178.4(6) . . . . ?
C6 N1 C5 O2 82.2(9) . . . . ?
C6 N1 C5 C4 -107.5(7) . . . . ?
C6 C7 C8 C9 4.1(10) . . . . ?
C7 C6 C16 O1 -145.0(5) . . . . ?
C7 C6 C16 C15 -17.6(7) . . . . ?
C7 C6 C16 C17 99.9(7) . . . . ?
C7 C8 C9 C10 178.8(6) . . . . ?
C7 C8 C9 C15 -4.2(10) . . . . ?
C8 C9 C10 C11 -176.0(6) . . . . ?
C8 C9 C10 C19 65.3(8) . . . . ?
C8 C9 C10 C20 -54.9(8) . . . . ?
C8 C9 C15 C16 -8.1(10) . . . . ?
C9 C15 C16 O1 144.3(6) . . . . ?
C9 C15 C16 C6 18.4(8) . . . . ?
C9 C15 C16 C17 -99.5(7) . . . . ?
C10 C9 C15 C16 168.7(6) . . . . ?
C12 C4 C5 O2 154.4(7) . . . . ?
C12 C4 C5 N1 -16.0(9) . . . . ?
C13 C1 C2 C3 0.3(10) . . . . ?
C14 C7 C8 C9 -173.2(6) . . . . ?
C15 C9 C10 C11 7.2(9) . . . . ?
C15 C9 C10 C19 -111.5(7) . . . . ?
C15 C9 C10 C20 128.3(7) . . . . ?
C16 C6 C7 C8 7.5(8) . . . . ?
C16 C6 C7 C14 -175.1(5) . . . . ?
C18 O1 C16 C6 73.7(6) . . . . ?
C18 O1 C16 C15 -54.3(7) . . . . ?
C18 O1 C16 C17 -170.6(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C21 C40 C39 -2.4(9) . . . . ?
C22 C23 C24 C25 177.1(6) . . . . ?
C22 C23 C24 C39 -0.7(9) . . . . ?
C23 C24 C25 O4 22.8(9) . . . . ?
C23 C24 C25 N2 -166.8(6) . . . . ?
C23 C24 C39 C40 0.9(9) . . . . ?
C24 C39 C40 C21 0.6(9) . . . . ?
C25 N2 C26 C27 -1.5(11) . . . . ?
C25 N2 C26 C35 -178.8(6) . . . . ?
C25 C24 C39 C40 -176.8(6) . . . . ?
C26 N2 C25 O4 -92.5(9) . . . . ?
C26 N2 C25 C24 97.3(8) . . . . ?
C26 C27 C28 C29 10.7(8) . . . . ?
C27 C26 C35 C34 11.7(9) . . . . ?
C27 C26 C35 C36 -171.3(5) . . . . ?
C27 C28 C29 C30 -179.2(6) . . . . ?
C27 C28 C29 C34 -1.5(9) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C28 C29 C30 C32 119.4(7) . . . . ?
C28 C29 C30 C33 -121.3(7) . . . . ?
C28 C29 C34 C35 -3.7(9) . . . . ?
C29 C34 C35 C26 -1.8(9) . . . . ?
C29 C34 C35 C36 -178.6(6) . . . . ?
C30 C29 C34 C35 174.1(6) . . . . ?
C34 C29 C30 C31 -178.4(6) . . . . ?
C34 C29 C30 C32 -58.3(8) . . . . ?
C34 C29 C30 C33 61.1(8) . . . . ?
C35 C26 C27 O3 -137.9(6) . . . . ?
C35 C26 C27 C28 -15.2(7) . . . . ?
C35 C26 C27 C37 105.8(6) . . . . ?
C37 C27 C28 C29 -110.4(7) . . . . ?
C38 O3 C27 C26 64.1(7) . . . . ?
C38 O3 C27 C28 -60.4(6) . . . . ?
C38 O3 C27 C37 -178.1(5) . . . . ?
C39 C24 C25 O4 -159.5(6) . . . . ?
C39 C24 C25 N2 10.9(9) . . . . ?
C40 C21 C22 C23 2.6(10) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
