# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_al-2br
_database_code_depnum_ccdc_archive 'CCDC 2447113'
loop_
_audit_author_name
_audit_author_address
'Huajie Chen'
;Xiangtan University
China
;
_audit_update_record             
;
2025-04-28 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 Br2 N O2'
_chemical_formula_sum            'C25 H27 Br2 N O2'
_chemical_formula_weight         533.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6204(3)
_cell_length_b                   19.8625(3)
_cell_length_c                   14.0216(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6930(10)
_cell_angle_gamma                90
_cell_volume                     4626.83(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17980
_cell_measurement_temperature    150.02(11)
_cell_measurement_theta_max      73.0810
_cell_measurement_theta_min      2.6640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36250
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.548
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   0.50    2.00    --  -46.12 108.00   4.00   52
  2  ω      6.00  83.00   0.50    2.00    --   46.12-108.00 -92.00  154
  3  ω   -168.00 -86.00   0.50    3.00    --  -99.00-108.00 -92.00  164
  4  ω   -107.00 -72.00   0.50    3.00    --  -99.00 108.00   4.00   70
  5  ω     68.00 105.00   0.50    3.00    --   99.00-108.00 -92.00   74
  6  ω    115.00 169.00   0.50    3.00    --   99.00 108.00   4.00  108
  7  ω    -40.00  14.00   0.50    2.00    --  -46.12  37.00 120.00  108
  8  ω    -24.00  29.00   0.50    2.00    --  -46.12  19.00-180.00  106
  9  ω    -24.00  24.00   0.50    2.00    --  -46.12  19.00  90.00   96
 10  ω    -13.00  27.00   0.50    2.00    --  -46.12  37.00-150.00   80
 11  ω    -19.00  28.00   0.50    2.00    --   46.12 -19.00 120.00   94
 12  ω   -137.00 -97.00   0.50    3.00    --  -99.00 -15.00  90.00   80
 13  ω   -175.00-150.00   0.50    3.00    --  -99.00 -15.00  90.00   50
 14  ω   -103.00 -78.00   0.50    3.00    --  -99.00  77.00 120.00   50
 15  ω    -60.00 -27.00   0.50    3.00    --  -99.00  61.00-150.00   66
 16  ω    -75.00 -49.00   0.50    3.00    --  -99.00  77.00 120.00   52
 17  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00 150.00   50
 18  ω     51.00 103.00   0.50    3.00    --   99.00 -77.00 -90.00  104
 19  ω     27.00  73.00   0.50    3.00    --   99.00 -61.00  90.00   92
 20  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00  30.00   50
 21  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00 -30.00   50
 22  ω     26.00  72.00   0.50    3.00    --   99.00 -61.00 -60.00   92
 23  ω     28.00  53.00   0.50    3.00    --   99.00 -45.00-150.00   50
 24  ω     29.00  69.00   0.50    3.00    --   99.00 -61.00  60.00   80
 25  ω     35.00  97.00   0.50    3.00    --   99.00 -94.00 -90.00  124
 26  ω     47.00  72.00   0.50    3.00    --   99.00 -61.00 -30.00   50
 27  ω     28.00  70.00   0.50    3.00    --   99.00 -61.00 -90.00   84
 28  ω     31.00  66.00   0.50    3.00    --   99.00 -61.00 150.00   70
 29  ω     27.00  53.00   0.50    3.00    --   99.00 -45.00  90.00   52
 30  ω     27.00  53.00   0.50    3.00    --   99.00 -45.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0640783000
_diffrn_orient_matrix_UB_12      -0.0542373000
_diffrn_orient_matrix_UB_13      -0.0230202000
_diffrn_orient_matrix_UB_21      -0.0669449000
_diffrn_orient_matrix_UB_22      0.0525683000
_diffrn_orient_matrix_UB_23      0.0117206000
_diffrn_orient_matrix_UB_31      0.0036779000
_diffrn_orient_matrix_UB_32      0.0175203000
_diffrn_orient_matrix_UB_33      -0.1068617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7751
_reflns_number_total             9019
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.120
_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     555
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      20.672
_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)+(0.0728P)²+30.6981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C21 = C23_$1-C22 = C24-C23
 1.54 with sigma of 0.01
 C23-C22
 1.54 with sigma of 0.01
3. Rigid body (RIGU) restrains
 Br3, Br4, O3, O4, N2, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
 C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
4. Others
 Sof(H47C)=Sof(H47D)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(H47A)=Sof(H47B)=Sof(H49A)=Sof(H49B)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B),
  C47(H47C,H47D), C48(H48A,H48B), C49(H49A,H49B), C49(H49C,H49D), C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C11(H11), C28(H28), C31(H31), C32(H32), C35(H35)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.68062(9) 0.95064(4) 0.31430(7) 0.0903(4) Uani 1 1 d . . . . .
Br2 Br 0.44275(4) 0.60263(4) 0.33016(5) 0.0560(2) Uani 1 1 d . . . . .
O1 O 0.8985(3) 0.7471(3) 0.2662(5) 0.0734(16) Uani 1 1 d . . . . .
O2 O 0.7649(3) 0.5470(2) 0.2854(3) 0.0487(11) Uani 1 1 d . . . . .
N1 N 0.8315(3) 0.6463(3) 0.2732(4) 0.0488(13) Uani 1 1 d . . . . .
C1 C 0.5252(5) 0.8333(4) 0.3319(5) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.501863 0.876681 0.338232 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6109(5) 0.8203(4) 0.3172(4) 0.0533(18) Uani 1 1 d . . . . .
C3 C 0.6816(6) 0.8555(3) 0.3070(5) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.7544(5) 0.8226(4) 0.2934(5) 0.0553(18) Uani 1 1 d . . . . .
H4 H 0.801960 0.848463 0.286515 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7588(4) 0.7533(3) 0.2898(4) 0.0447(15) Uani 1 1 d . . . . .
C6 C 0.6881(4) 0.7156(3) 0.3000(4) 0.0397(13) Uani 1 1 d . . . . .
C7 C 0.6174(4) 0.7503(3) 0.3126(4) 0.0423(14) Uani 1 1 d . . . . .
C8 C 0.5417(4) 0.7186(3) 0.3233(4) 0.0434(14) Uani 1 1 d . . . . .
C9 C 0.4844(5) 0.7745(4) 0.3349(4) 0.0535(18) Uani 1 1 d . . . . .
H9 H 0.428112 0.769859 0.343180 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5412(4) 0.6496(3) 0.3202(4) 0.0418(14) Uani 1 1 d . . . . .
C11 C 0.6132(4) 0.6121(3) 0.3090(4) 0.0387(13) Uani 1 1 d . . . . .
H11 H 0.611430 0.564267 0.309164 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6853(4) 0.6446(3) 0.2978(4) 0.0375(13) Uani 1 1 d . . . . .
C13 C 0.7622(4) 0.6075(3) 0.2855(4) 0.0392(13) Uani 1 1 d . . . . .
C14 C 0.8349(4) 0.7169(4) 0.2749(5) 0.0531(17) Uani 1 1 d . . . . .
C15 C 0.9100(4) 0.6098(4) 0.2639(5) 0.0556(18) Uani 1 1 d . . . . .
H15 H 0.950843 0.645370 0.250876 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9363(4) 0.5784(4) 0.3565(5) 0.0530(17) Uani 1 1 d . . . . .
H16A H 0.989403 0.557110 0.347979 0.064 Uiso 1 1 calc R U . . .
H16B H 0.897776 0.542095 0.371277 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9429(4) 0.6247(4) 0.4417(5) 0.0554(17) Uani 1 1 d . . . . .
H17A H 0.981680 0.660890 0.427322 0.066 Uiso 1 1 calc R U . . .
H17B H 0.889869 0.646175 0.450306 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9688(5) 0.5925(4) 0.5338(5) 0.0543(17) Uani 1 1 d . . . . .
H18A H 1.023908 0.574596 0.526750 0.065 Uiso 1 1 calc R U . . .
H18B H 0.932991 0.553684 0.545018 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9689(7) 0.6364(5) 0.6203(6) 0.084(3) Uani 1 1 d . . . . .
H19A H 1.008192 0.673200 0.611204 0.101 Uiso 1 1 calc R U . . .
H19B H 0.915077 0.657414 0.624177 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9884(8) 0.6035(5) 0.7133(6) 0.095(4) Uani 1 1 d . . . . .
H20A H 1.037706 0.576876 0.708145 0.142 Uiso 1 1 calc R U . . .
H20B H 0.943900 0.573885 0.730464 0.142 Uiso 1 1 calc R U . . .
H20C H 0.996349 0.637970 0.762693 0.142 Uiso 1 1 calc R U . . .
C21 C 0.9121(5) 0.5614(5) 0.1795(5) 0.074(3) Uani 1 1 d D . . . .
H21A H 0.882458 0.520212 0.197218 0.088 Uiso 1 1 calc R U . . .
H21B H 0.968898 0.548115 0.171169 0.088 Uiso 1 1 calc R U . . .
C22 C 0.8782(6) 0.5850(6) 0.0825(6) 0.094(4) Uani 1 1 d D . . . .
H22A H 0.882243 0.547049 0.037162 0.113 Uiso 1 1 calc R U . . .
H22B H 0.820254 0.594716 0.089375 0.113 Uiso 1 1 calc R U . . .
C23 C 0.9157(6) 0.6449(6) 0.0384(10) 0.123(5) Uani 1 1 d D . . . .
H23A H 0.924213 0.680974 0.086368 0.148 Uiso 1 1 calc R U . . .
H23B H 0.880624 0.662600 -0.014210 0.148 Uiso 1 1 calc R U . . .
C24 C 0.9988(6) 0.6207(6) -0.0011(7) 0.096(4) Uani 1 1 d D . . . .
H24A H 1.032470 0.599357 0.049874 0.116 Uiso 1 1 calc R U . . .
H24B H 0.990669 0.588400 -0.054231 0.116 Uiso 1 1 calc R U . . .
C25 C 1.0364(8) 0.6850(6) -0.0350(8) 0.101(4) Uani 1 1 d . . . . .
H25A H 0.999301 0.707502 -0.080328 0.151 Uiso 1 1 calc R U . . .
H25B H 1.086786 0.674655 -0.066444 0.151 Uiso 1 1 calc R U . . .
H25C H 1.047509 0.714647 0.019653 0.151 Uiso 1 1 calc R U . . .
Br3 Br 0.25513(5) 0.42965(4) 0.45856(6) 0.0596(2) Uani 1 1 d . . . . .
Br4 Br 0.45877(6) 0.06684(4) 0.42891(6) 0.0642(3) Uani 1 1 d . . . . .
O3 O 0.5790(3) 0.4652(2) 0.4090(4) 0.0533(11) Uani 1 1 d . . . . .
O4 O 0.6918(3) 0.2577(3) 0.3706(5) 0.0720(16) Uani 1 1 d . . . . .
N2 N 0.6366(4) 0.3612(3) 0.3913(4) 0.0505(13) Uani 1 1 d . . . . .
C26 C 0.6328(4) 0.2911(3) 0.3878(5) 0.0512(14) Uani 1 1 d . . . . .
C27 C 0.5547(4) 0.2586(3) 0.4060(4) 0.0408(11) Uani 1 1 d . . . . .
C28 C 0.5439(5) 0.1901(3) 0.4079(4) 0.0458(13) Uani 1 1 d . . . . .
H28 H 0.588595 0.161246 0.398485 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4671(5) 0.1616(3) 0.4236(4) 0.0472(12) Uani 1 1 d . . . . .
C30 C 0.4009(4) 0.2020(3) 0.4363(4) 0.0453(12) Uani 1 1 d . . . . .
C31 C 0.3144(5) 0.1938(4) 0.4527(5) 0.0521(14) Uani 1 1 d . . . . .
H31 H 0.287134 0.152084 0.459043 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2803(4) 0.2554(4) 0.4572(4) 0.0508(14) Uani 1 1 d . . . . .
H32 H 0.224806 0.263902 0.466185 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3426(4) 0.3071(3) 0.4458(4) 0.0428(12) Uani 1 1 d . . . . .
C34 C 0.3484(4) 0.3764(3) 0.4440(4) 0.0436(12) Uani 1 1 d . . . . .
C35 C 0.4224(4) 0.4087(3) 0.4325(4) 0.0413(12) Uani 1 1 d . . . . .
H35 H 0.425136 0.456445 0.433705 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4913(4) 0.3716(3) 0.4196(4) 0.0401(11) Uani 1 1 d . . . . .
C37 C 0.4142(4) 0.2719(3) 0.4332(4) 0.0391(11) Uani 1 1 d . . . . .
C38 C 0.4880(4) 0.3011(3) 0.4200(4) 0.0383(11) Uani 1 1 d . . . . .
C39 C 0.5704(4) 0.4045(3) 0.4070(4) 0.0432(12) Uani 1 1 d . . . . .
C40 C 0.7159(5) 0.3955(4) 0.3742(6) 0.0621(16) Uani 1 1 d . . . . .
H40 H 0.707451 0.444649 0.385405 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7789(5) 0.3730(5) 0.4451(8) 0.080(2) Uani 1 1 d . . . . .
H41A H 0.799128 0.328596 0.424414 0.095 Uiso 1 1 calc R U . . .
H41B H 0.824448 0.405018 0.442927 0.095 Uiso 1 1 calc R U . . .
C42 C 0.7549(5) 0.3670(5) 0.5449(7) 0.078(2) Uani 1 1 d . . . . .
H42A H 0.711967 0.332613 0.548867 0.094 Uiso 1 1 calc R U . . .
H42B H 0.732252 0.410505 0.565694 0.094 Uiso 1 1 calc R U . . .
C43 C 0.8237(6) 0.3478(7) 0.6121(8) 0.101(4) Uani 1 1 d . . . . .
H43A H 0.856025 0.312863 0.580425 0.121 Uiso 1 1 calc R U . . .
H43B H 0.858653 0.387761 0.621195 0.121 Uiso 1 1 calc R U . . .
C44 C 0.8048(7) 0.3242(8) 0.7003(8) 0.118(5) Uani 1 1 d . . . . .
H44A H 0.764894 0.287605 0.691108 0.142 Uiso 1 1 calc R U . . .
H44B H 0.777898 0.361035 0.734557 0.142 Uiso 1 1 calc R U . . .
C45 C 0.8746(6) 0.2968(8) 0.7669(7) 0.105(4) Uani 1 1 d . . . . .
H45A H 0.896459 0.255501 0.739501 0.157 Uiso 1 1 calc R U . . .
H45B H 0.853860 0.287070 0.830091 0.157 Uiso 1 1 calc R U . . .
H45C H 0.917325 0.330732 0.772759 0.157 Uiso 1 1 calc R U . . .
C46 C 0.7370(6) 0.3874(4) 0.2659(7) 0.078(2) Uani 1 1 d . . . . .
H46A H 0.788465 0.411010 0.255577 0.094 Uiso 1 1 calc R U . . .
H46B H 0.746011 0.339007 0.253267 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6776(7) 0.4123(6) 0.1956(7) 0.093(3) Uani 1 1 d . . . . .
H47A H 0.675221 0.461800 0.203445 0.112 Uiso 0.721(18) 1 calc R U P A 1
H47B H 0.624655 0.394532 0.214229 0.112 Uiso 0.721(18) 1 calc R U P A 1
H47C H 0.665340 0.460998 0.199492 0.112 Uiso 0.279(18) 1 calc R U P A 2
H47D H 0.628436 0.384496 0.187301 0.112 Uiso 0.279(18) 1 calc R U P A 2
C48 C 0.7545(19) 0.3916(17) 0.124(2) 0.069(5) Uani 0.279(18) 1 d . . P A 2
H48A H 0.806719 0.400424 0.157935 0.083 Uiso 0.279(18) 1 calc R U P A 2
H48B H 0.751852 0.343130 0.108045 0.083 Uiso 0.279(18) 1 calc R U P A 2
C49 C 0.7484(9) 0.4288(7) 0.0449(8) 0.106(4) Uani 1 1 d . . . . .
H49A H 0.797311 0.418912 0.084408 0.127 Uiso 0.721(18) 1 calc R U P A 1
H49B H 0.739612 0.478077 0.045923 0.127 Uiso 0.721(18) 1 calc R U P A 1
H49C H 0.785294 0.467294 0.055928 0.127 Uiso 0.279(18) 1 calc R U P A 2
H49D H 0.693278 0.447777 0.044399 0.127 Uiso 0.279(18) 1 calc R U P A 2
C50 C 0.7617(7) 0.4065(5) -0.0566(7) 0.089(3) Uani 1 1 d . . . . .
H50A H 0.772758 0.358079 -0.057638 0.133 Uiso 1 1 calc R U . . .
H50B H 0.807544 0.431015 -0.081976 0.133 Uiso 1 1 calc R U . . .
H50C H 0.713317 0.416081 -0.095994 0.133 Uiso 1 1 calc R U . . .
C51 C 0.6849(9) 0.3980(6) 0.0832(10) 0.079(4) Uani 0.721(18) 1 d . . P A 1
H51A H 0.689693 0.348815 0.073020 0.095 Uiso 0.721(18) 1 calc R U P A 1
H51B H 0.635061 0.413351 0.049584 0.095 Uiso 0.721(18) 1 calc R U P A 1


_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 C3 1.892(7) . ?
Br2 C10 1.892(6) . ?
O1 C14 1.225(8) . ?
O2 C13 1.203(8) . ?
N1 C13 1.400(8) . ?
N1 C14 1.404(9) . ?
N1 C15 1.501(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.468(12) . ?
C1 C9 1.353(12) . ?
C2 C3 1.380(12) . ?
C2 C7 1.395(10) . ?
C3 C4 1.392(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(10) . ?
C5 C6 1.403(9) . ?
C5 C14 1.477(10) . ?
C6 C7 1.378(9) . ?
C6 C12 1.413(9) . ?
C7 C8 1.418(9) . ?
C8 C9 1.474(9) . ?
C8 C10 1.371(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(8) . ?
C12 C13 1.489(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.494(10) . ?
C15 C21 1.527(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.508(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.493(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.494(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.486(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.486(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.578(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.505(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Br3 C34 1.892(7) . ?
Br4 C29 1.890(7) . ?
O3 C39 1.214(8) . ?
O4 C26 1.215(8) . ?
N2 C26 1.396(9) . ?
N2 C39 1.419(9) . ?
N2 C40 1.509(9) . ?
C26 C27 1.479(9) . ?
C27 C28 1.373(9) . ?
C27 C38 1.411(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.419(10) . ?
C29 C30 1.378(10) . ?
C30 C31 1.470(10) . ?
C30 C37 1.407(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.350(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.470(9) . ?
C33 C34 1.381(9) . ?
C33 C37 1.396(9) . ?
C34 C35 1.401(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(9) . ?
C36 C38 1.401(8) . ?
C36 C39 1.483(9) . ?
C37 C38 1.375(9) . ?
C40 H40 1.0000 . ?
C40 C41 1.490(13) . ?
C40 C46 1.576(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.472(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.367(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.565(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.461(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.70(3) . ?
C47 C51 1.610(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.34(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.513(14) . ?
C49 C51 1.344(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
C13 N1 C14 125.5(6) . . ?
C13 N1 C15 117.7(6) . . ?
C14 N1 C15 116.6(6) . . ?
C2 C1 H1 125.0 . . ?
C9 C1 H1 125.0 . . ?
C9 C1 C2 110.0(6) . . ?
C3 C2 C1 139.3(7) . . ?
C3 C2 C7 115.7(7) . . ?
C7 C2 C1 105.0(7) . . ?
C2 C3 Br1 119.5(6) . . ?
C2 C3 C4 121.5(7) . . ?
C4 C3 Br1 119.0(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 C14 122.7(6) . . ?
C6 C5 C14 118.5(6) . . ?
C5 C6 C12 123.8(6) . . ?
C7 C6 C5 117.8(6) . . ?
C7 C6 C12 118.3(6) . . ?
C2 C7 C8 111.5(7) . . ?
C6 C7 C2 124.8(7) . . ?
C6 C7 C8 123.7(6) . . ?
C7 C8 C9 104.8(6) . . ?
C10 C8 C7 116.4(6) . . ?
C10 C8 C9 138.7(7) . . ?
C1 C9 C8 108.7(7) . . ?
C1 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C8 C10 Br2 119.7(5) . . ?
C8 C10 C11 121.5(6) . . ?
C11 C10 Br2 118.8(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C6 C12 C13 118.0(5) . . ?
C11 C12 C6 119.6(6) . . ?
C11 C12 C13 122.4(6) . . ?
O2 C13 N1 121.3(6) . . ?
O2 C13 C12 121.8(6) . . ?
N1 C13 C12 117.0(6) . . ?
O1 C14 N1 121.5(7) . . ?
O1 C14 C5 121.3(7) . . ?
N1 C14 C5 117.2(6) . . ?
N1 C15 H15 105.8 . . ?
N1 C15 C21 114.2(6) . . ?
C16 C15 N1 111.0(6) . . ?
C16 C15 H15 105.8 . . ?
C16 C15 C21 113.4(7) . . ?
C21 C15 H15 105.8 . . ?
C15 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C15 C16 C17 116.5(7) . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C16 115.9(7) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C17 C18 C19 116.5(7) . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C18 116.8(8) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 107.7 . . ?
C15 C21 H21B 107.7 . . ?
C15 C21 C22 118.6(8) . . ?
H21A C21 H21B 107.1 . . ?
C22 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
C21 C22 H22A 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 C21 117.9(10) . . ?
C23 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C22 C23 C24 106.5(9) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 C23 103.2(10) . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N2 C39 125.1(6) . . ?
C26 N2 C40 118.9(6) . . ?
C39 N2 C40 115.9(5) . . ?
O4 C26 N2 121.1(7) . . ?
O4 C26 C27 121.0(6) . . ?
N2 C26 C27 118.0(6) . . ?
C28 C27 C26 123.5(6) . . ?
C28 C27 C38 119.2(6) . . ?
C38 C27 C26 117.4(6) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 Br4 118.0(5) . . ?
C30 C29 Br4 121.0(5) . . ?
C30 C29 C28 121.0(6) . . ?
C29 C30 C31 138.1(6) . . ?
C29 C30 C37 116.3(6) . . ?
C37 C30 C31 105.6(6) . . ?
C30 C31 H31 125.6 . . ?
C32 C31 C30 108.7(6) . . ?
C32 C31 H31 125.6 . . ?
C31 C32 H32 125.4 . . ?
C31 C32 C33 109.2(7) . . ?
C33 C32 H32 125.4 . . ?
C34 C33 C32 138.5(7) . . ?
C34 C33 C37 115.9(6) . . ?
C37 C33 C32 105.6(6) . . ?
C33 C34 Br3 119.8(5) . . ?
C33 C34 C35 121.4(6) . . ?
C35 C34 Br3 118.8(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C38 120.1(6) . . ?
C35 C36 C39 121.6(6) . . ?
C38 C36 C39 118.3(6) . . ?
C33 C37 C30 110.8(6) . . ?
C38 C37 C30 124.2(6) . . ?
C38 C37 C33 125.0(6) . . ?
C36 C38 C27 124.5(6) . . ?
C37 C38 C27 118.3(6) . . ?
C37 C38 C36 117.2(6) . . ?
O3 C39 N2 120.8(6) . . ?
O3 C39 C36 122.6(6) . . ?
N2 C39 C36 116.5(5) . . ?
N2 C40 H40 106.7 . . ?
N2 C40 C46 109.1(7) . . ?
C41 C40 N2 111.0(7) . . ?
C41 C40 H40 106.7 . . ?
C41 C40 C46 116.1(7) . . ?
C46 C40 H40 106.7 . . ?
C40 C41 H41A 108.0 . . ?
C40 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 C40 117.0(8) . . ?
C42 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 113.1(8) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C44 C43 C42 117.4(9) . . ?
C44 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C43 C44 H44A 107.8 . . ?
C43 C44 H44B 107.8 . . ?
C43 C44 C45 118.2(10) . . ?
H44A C44 H44B 107.1 . . ?
C45 C44 H44A 107.8 . . ?
C45 C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 108.1 . . ?
C40 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 C40 116.8(8) . . ?
C47 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
C46 C47 H47A 106.8 . . ?
C46 C47 H47B 106.8 . . ?
C46 C47 H47C 115.4 . . ?
C46 C47 H47D 115.4 . . ?
C46 C47 C48 79.0(14) . . ?
C46 C47 C51 122.1(10) . . ?
H47A C47 H47B 106.7 . . ?
H47C C47 H47D 112.4 . . ?
C48 C47 H47C 115.4 . . ?
C48 C47 H47D 115.4 . . ?
C51 C47 H47A 106.8 . . ?
C51 C47 H47B 106.8 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 C47 108(2) . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49C 105.4 . . ?
C48 C49 H49D 105.4 . . ?
C48 C49 C50 127.7(18) . . ?
H49A C49 H49B 107.9 . . ?
H49C C49 H49D 106.0 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C50 C49 H49C 105.4 . . ?
C50 C49 H49D 105.4 . . ?
C51 C49 H49A 109.1 . . ?
C51 C49 H49B 109.1 . . ?
C51 C49 C50 112.4(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 108.9 . . ?
C47 C51 H51B 108.9 . . ?
C49 C51 C47 113.2(12) . . ?
C49 C51 H51A 108.9 . . ?
C49 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?

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
Br1 C3 C4 C5 178.5(5) . . . . ?
Br2 C10 C11 C12 177.5(4) . . . . ?
N1 C15 C16 C17 -55.1(9) . . . . ?
N1 C15 C21 C22 45.0(11) . . . . ?
C1 C2 C3 Br1 1.6(12) . . . . ?
C1 C2 C3 C4 -179.8(7) . . . . ?
C1 C2 C7 C6 -179.6(6) . . . . ?
C1 C2 C7 C8 0.0(7) . . . . ?
C2 C1 C9 C8 0.6(7) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C2 C7 C8 C9 0.3(7) . . . . ?
C2 C7 C8 C10 -179.8(5) . . . . ?
C3 C2 C7 C6 0.7(9) . . . . ?
C3 C2 C7 C8 -179.7(5) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C3 C4 C5 C14 179.6(6) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C4 C5 C6 C12 -179.7(6) . . . . ?
C4 C5 C14 O1 0.9(11) . . . . ?
C4 C5 C14 N1 179.7(6) . . . . ?
C5 C6 C7 C2 -0.8(9) . . . . ?
C5 C6 C7 C8 179.7(5) . . . . ?
C5 C6 C12 C11 179.6(5) . . . . ?
C5 C6 C12 C13 1.0(9) . . . . ?
C6 C5 C14 O1 -179.5(6) . . . . ?
C6 C5 C14 N1 -0.8(9) . . . . ?
C6 C7 C8 C9 179.9(5) . . . . ?
C6 C7 C8 C10 -0.2(9) . . . . ?
C6 C12 C13 O2 178.1(6) . . . . ?
C6 C12 C13 N1 -2.5(8) . . . . ?
C7 C2 C3 Br1 -178.9(4) . . . . ?
C7 C2 C3 C4 -0.3(9) . . . . ?
C7 C6 C12 C11 -0.5(8) . . . . ?
C7 C6 C12 C13 -179.1(5) . . . . ?
C7 C8 C9 C1 -0.6(7) . . . . ?
C7 C8 C10 Br2 -178.2(4) . . . . ?
C7 C8 C10 C11 1.4(8) . . . . ?
C8 C10 C11 C12 -2.1(9) . . . . ?
C9 C1 C2 C3 179.2(8) . . . . ?
C9 C1 C2 C7 -0.4(7) . . . . ?
C9 C8 C10 Br2 1.6(10) . . . . ?
C9 C8 C10 C11 -178.8(7) . . . . ?
C10 C8 C9 C1 179.6(7) . . . . ?
C10 C11 C12 C6 1.6(8) . . . . ?
C10 C11 C12 C13 -179.8(5) . . . . ?
C11 C12 C13 O2 -0.6(9) . . . . ?
C11 C12 C13 N1 178.9(5) . . . . ?
C12 C6 C7 C2 179.3(6) . . . . ?
C12 C6 C7 C8 -0.2(9) . . . . ?
C13 N1 C14 O1 177.9(6) . . . . ?
C13 N1 C14 C5 -0.9(10) . . . . ?
C13 N1 C15 C16 -69.9(8) . . . . ?
C13 N1 C15 C21 60.0(8) . . . . ?
C14 N1 C13 O2 -178.0(6) . . . . ?
C14 N1 C13 C12 2.5(9) . . . . ?
C14 N1 C15 C16 106.0(7) . . . . ?
C14 N1 C15 C21 -124.2(7) . . . . ?
C14 C5 C6 C7 -179.2(5) . . . . ?
C14 C5 C6 C12 0.7(9) . . . . ?
C15 N1 C13 O2 -2.6(9) . . . . ?
C15 N1 C13 C12 178.0(5) . . . . ?
C15 N1 C14 O1 2.4(10) . . . . ?
C15 N1 C14 C5 -176.4(6) . . . . ?
C15 C16 C17 C18 179.7(6) . . . . ?
C15 C21 C22 C23 60.1(12) . . . . ?
C16 C15 C21 C22 173.6(7) . . . . ?
C16 C17 C18 C19 -174.9(8) . . . . ?
C17 C18 C19 C20 175.3(9) . . . . ?
C21 C15 C16 C17 174.7(7) . . . . ?
C21 C22 C23 C24 75.1(13) . . . . ?
C22 C23 C24 C25 -174.4(10) . . . . ?
Br3 C34 C35 C36 -178.5(4) . . . . ?
Br4 C29 C30 C31 -2.0(11) . . . . ?
Br4 C29 C30 C37 178.5(4) . . . . ?
O4 C26 C27 C28 2.1(11) . . . . ?
O4 C26 C27 C38 -176.5(7) . . . . ?
N2 C26 C27 C28 -177.7(6) . . . . ?
N2 C26 C27 C38 3.8(9) . . . . ?
N2 C40 C41 C42 -42.5(10) . . . . ?
N2 C40 C46 C47 56.6(10) . . . . ?
C26 N2 C39 O3 180.0(7) . . . . ?
C26 N2 C39 C36 -0.6(10) . . . . ?
C26 N2 C40 C41 -59.2(9) . . . . ?
C26 N2 C40 C46 70.0(9) . . . . ?
C26 C27 C28 C29 -178.6(6) . . . . ?
C26 C27 C38 C36 -1.3(9) . . . . ?
C26 C27 C38 C37 177.4(5) . . . . ?
C27 C28 C29 Br4 -178.1(5) . . . . ?
C27 C28 C29 C30 0.8(9) . . . . ?
C28 C27 C38 C36 -179.9(6) . . . . ?
C28 C27 C38 C37 -1.2(9) . . . . ?
C28 C29 C30 C31 179.2(7) . . . . ?
C28 C29 C30 C37 -0.3(9) . . . . ?
C29 C30 C31 C32 -178.6(7) . . . . ?
C29 C30 C37 C33 179.3(5) . . . . ?
C29 C30 C37 C38 -1.0(9) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
C30 C37 C38 C27 1.8(9) . . . . ?
C30 C37 C38 C36 -179.4(5) . . . . ?
C31 C30 C37 C33 -0.3(7) . . . . ?
C31 C30 C37 C38 179.4(5) . . . . ?
C31 C32 C33 C34 -179.6(7) . . . . ?
C31 C32 C33 C37 0.8(7) . . . . ?
C32 C33 C34 Br3 -0.3(11) . . . . ?
C32 C33 C34 C35 178.9(7) . . . . ?
C32 C33 C37 C30 -0.3(7) . . . . ?
C32 C33 C37 C38 -180.0(6) . . . . ?
C33 C34 C35 C36 2.2(9) . . . . ?
C33 C37 C38 C27 -178.6(5) . . . . ?
C33 C37 C38 C36 0.2(9) . . . . ?
C34 C33 C37 C30 -179.9(5) . . . . ?
C34 C33 C37 C38 0.4(9) . . . . ?
C34 C35 C36 C38 -1.5(9) . . . . ?
C34 C35 C36 C39 179.8(6) . . . . ?
C35 C36 C38 C27 179.0(6) . . . . ?
C35 C36 C38 C37 0.3(9) . . . . ?
C35 C36 C39 O3 1.3(10) . . . . ?
C35 C36 C39 N2 -178.1(6) . . . . ?
C37 C30 C31 C32 0.9(7) . . . . ?
C37 C33 C34 Br3 179.1(4) . . . . ?
C37 C33 C34 C35 -1.6(9) . . . . ?
C38 C27 C28 C29 0.0(9) . . . . ?
C38 C36 C39 O3 -177.5(6) . . . . ?
C38 C36 C39 N2 3.1(8) . . . . ?
C39 N2 C26 O4 177.3(7) . . . . ?
C39 N2 C26 C27 -2.9(10) . . . . ?
C39 N2 C40 C41 122.8(7) . . . . ?
C39 N2 C40 C46 -108.0(7) . . . . ?
C39 C36 C38 C27 -2.2(9) . . . . ?
C39 C36 C38 C37 179.0(5) . . . . ?
C40 N2 C26 O4 -0.5(11) . . . . ?
C40 N2 C26 C27 179.2(6) . . . . ?
C40 N2 C39 O3 -2.1(10) . . . . ?
C40 N2 C39 C36 177.3(6) . . . . ?
C40 C41 C42 C43 -176.7(9) . . . . ?
C40 C46 C47 C48 173.5(12) . . . . ?
C40 C46 C47 C51 -171.0(9) . . . . ?
C41 C40 C46 C47 -177.0(8) . . . . ?
C41 C42 C43 C44 -163.6(12) . . . . ?
C42 C43 C44 C45 173.6(12) . . . . ?
C46 C40 C41 C42 -167.9(7) . . . . ?
C46 C47 C48 C49 -154.8(18) . . . . ?
C46 C47 C51 C49 -66.7(15) . . . . ?
C47 C48 C49 C50 -138.9(16) . . . . ?
C50 C49 C51 C47 171.4(10) . . . . ?

_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 1.964
_oxdiff_exptl_absorpt_empirical_full_min 0.593
