# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_t-11
_database_code_depnum_ccdc_archive 'CCDC 2323856'
loop_
_audit_author_name
_audit_author_address
uy
;uyuy
China
;
_audit_update_record             
;
2024-01-07 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_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         'C27 H21 Br N2 O2'
_chemical_formula_sum            'C27 H21 Br N2 O2'
_chemical_formula_weight         485.37
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6905(5)
_cell_length_b                   13.8209(8)
_cell_length_c                   19.6302(11)
_cell_angle_alpha                80.159(5)
_cell_angle_beta                 84.229(5)
_cell_angle_gamma                72.876(5)
_cell_volume                     2217.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7299
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.7140
_cell_measurement_theta_min      2.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55279
_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            'light colourless'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.899
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  29.00   1.00    2.93    --  -40.92  37.00 150.00   94
  2  ω     51.00  79.00   1.00    2.93    --   40.92-125.00  60.00   28
  3  ω     38.00  65.00   1.00    8.00    --  107.58 -45.00   0.00   27
  4  ω     83.00 114.00   1.00    8.00    --  107.58 -45.00   0.00   31
  5  ω     84.00 122.00   1.00    8.00    --  107.58-125.00 -30.00   38
  6  ω     53.00 109.00   1.00    8.00    --  107.58 -94.00  60.00   56
  7  ω     53.00 116.00   1.00    8.00    --  107.58-125.00  30.00   63
  8  ω     52.00 105.00   1.00    8.00    --  107.58 -30.00-120.00   53
  9  ω    108.00 171.00   1.00    8.00    --  107.58  45.00 -90.00   63
 10  ω     52.00 136.00   1.00    8.00    --  107.58 -61.00-180.00   84
 11  ω     35.00  97.00   1.00    2.93    --   40.92-125.00-150.00   62
 12  ω     28.00  59.00   1.00    8.00    --  107.58 -94.00-150.00   31
 13  ω     26.00 158.00   1.00    8.00    --  107.58 -15.00  90.00  132
 14  ω    129.00 178.00   1.00    8.00    --  107.58  77.00 150.00   49
 15  ω     90.00 116.00   1.00    8.00    --  107.58  77.00 150.00   26
 16  ω     35.00 109.00   1.00    8.00    --  107.58 -94.00 150.00   74
 17  ω     36.00  61.00   1.00    8.00    --  107.58-125.00 120.00   25
 18  ω   -107.00 -76.00   1.00    2.93    --  -40.92-142.00  80.00   31
 19  ω   -109.00 -17.00   1.00    2.93    --  -40.92 -37.00 -30.00   92
 20  ω   -114.00 -25.00   1.00    2.93    --  -40.92 -37.00-120.00   89
;
_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      -0.0478117000
_diffrn_orient_matrix_UB_12      0.1161333000
_diffrn_orient_matrix_UB_13      -0.0254448000
_diffrn_orient_matrix_UB_21      -0.0362426000
_diffrn_orient_matrix_UB_22      0.0205927000
_diffrn_orient_matrix_UB_23      0.0754839000
_diffrn_orient_matrix_UB_31      0.1758013000
_diffrn_orient_matrix_UB_32      0.0005827000
_diffrn_orient_matrix_UB_33      0.0041450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7082
_reflns_number_total             8678
_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 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.089
_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)+(0.0257P)²+8.5217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1557
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C40(H40), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C36(H36A,H36B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), N3(H3A), C29(H29),
 C30(H30), C31(H31), C32(H32), C39(H39), C44(H44), C45(H45), C46(H46), C47(H47),
  C51(H51), C52(H52), C53(H53), C54(H54)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_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 0.71894(7) -0.01789(4) 1.03915(3) 0.03637(14) Uani 1 1 d . . . . .
O1 O 0.4658(4) 0.2612(3) 0.82323(17) 0.0322(7) Uani 1 1 d . . . . .
O2 O 0.2672(4) 0.2736(3) 0.93493(18) 0.0328(7) Uani 1 1 d . . . . .
H2 H 0.329322 0.249910 0.903692 0.049 Uiso 1 1 calc R U . . .
N1 N 1.0290(4) 0.4135(3) 0.84841(19) 0.0247(8) Uani 1 1 d . . . . .
H1 H 1.091166 0.371489 0.878477 0.030 Uiso 1 1 calc R U . . .
N2 N 0.6829(4) 0.3208(3) 0.82252(18) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.9209(6) 0.5506(4) 0.7706(2) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.9162(7) 0.6450(4) 0.7300(3) 0.0368(11) Uani 1 1 d . . . . .
H2A H 0.831763 0.678344 0.701248 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0407(8) 0.6877(4) 0.7336(3) 0.0465(14) Uani 1 1 d . . . . .
H3 H 1.038468 0.750545 0.706968 0.056 Uiso 1 1 calc R U . . .
C4 C 1.1684(7) 0.6391(4) 0.7760(3) 0.0446(13) Uani 1 1 d . . . . .
H4 H 1.250484 0.669393 0.776640 0.054 Uiso 1 1 calc R U . . .
C5 C 1.1753(6) 0.5466(4) 0.8171(3) 0.0358(11) Uani 1 1 d . . . . .
H5 H 1.260213 0.514012 0.845753 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0501(5) 0.5039(3) 0.8140(2) 0.0259(9) Uani 1 1 d . . . . .
C7 C 0.8915(5) 0.4013(3) 0.8266(2) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.8203(5) 0.4828(3) 0.7794(2) 0.0245(9) Uani 1 1 d . . . . .
C9 C 0.6683(6) 0.4879(4) 0.7486(2) 0.0319(10) Uani 1 1 d . . . . .
H9A H 0.667804 0.520972 0.700888 0.038 Uiso 1 1 calc R U . . .
H9B H 0.576506 0.527550 0.774075 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6570(6) 0.3794(4) 0.7521(2) 0.0295(10) Uani 1 1 d . . . . .
H10A H 0.551440 0.382002 0.738437 0.035 Uiso 1 1 calc R U . . .
H10B H 0.737121 0.344472 0.719692 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8256(5) 0.3169(3) 0.8549(2) 0.0229(8) Uani 1 1 d . . . . .
C12 C 0.8818(5) 0.2444(3) 0.9079(2) 0.0261(9) Uani 1 1 d . . . . .
H12 H 0.977745 0.241650 0.926321 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7936(5) 0.1670(3) 0.9385(2) 0.0239(9) Uani 1 1 d . . . . .
H13 H 0.804708 0.154799 0.988684 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6125(5) 0.2113(3) 0.9260(2) 0.0230(9) Uani 1 1 d . . . . .
H14 H 0.566640 0.153306 0.932395 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5832(5) 0.2654(3) 0.8522(2) 0.0241(9) Uani 1 1 d . . . . .
C16 C 0.5158(5) 0.2847(3) 0.9747(2) 0.0232(9) Uani 1 1 d . . . . .
C17 C 0.5866(7) 0.3265(4) 1.0190(2) 0.0339(11) Uani 1 1 d . . . . .
H17 H 0.698339 0.310885 1.018415 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4929(8) 0.3908(5) 1.0637(3) 0.0491(15) Uani 1 1 d . . . . .
H18 H 0.541719 0.418217 1.092701 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3279(8) 0.4140(5) 1.0650(3) 0.0512(15) Uani 1 1 d . . . . .
H19 H 0.265618 0.456252 1.095683 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2529(7) 0.3756(4) 1.0214(3) 0.0420(13) Uani 1 1 d . . . . .
H20 H 0.141023 0.392182 1.022332 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3474(6) 0.3118(3) 0.9762(2) 0.0286(10) Uani 1 1 d . . . . .
C22 C 0.8616(5) 0.0644(3) 0.9128(2) 0.0271(9) Uani 1 1 d . . . . .
C23 C 0.9454(6) 0.0545(4) 0.8488(3) 0.0379(11) Uani 1 1 d . . . . .
H23 H 0.962104 0.112348 0.820769 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0043(8) -0.0400(5) 0.8260(3) 0.0515(15) Uani 1 1 d . . . . .
H24 H 1.059759 -0.044893 0.783064 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9806(8) -0.1267(5) 0.8670(3) 0.0504(15) Uani 1 1 d . . . . .
H25 H 1.021541 -0.190068 0.851923 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8960(7) -0.1197(4) 0.9306(3) 0.0398(12) Uani 1 1 d . . . . .
H26 H 0.879917 -0.177920 0.958291 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8360(6) -0.0250(4) 0.9523(3) 0.0301(10) Uani 1 1 d . . . . .
Br2 Br 0.37776(8) -0.17120(4) 0.65809(3) 0.04338(16) Uani 1 1 d . . . . .
O3 O 0.0238(4) 0.2135(3) 0.69093(18) 0.0324(7) Uani 1 1 d . . . . .
O4 O -0.1027(4) 0.1220(3) 0.61220(18) 0.0317(7) Uani 1 1 d . . . . .
H4A H -0.069984 0.142149 0.643376 0.048 Uiso 1 1 calc R U . . .
N3 N 0.6383(4) 0.3152(3) 0.59009(18) 0.0221(7) Uani 1 1 d . . . . .
H3A H 0.713259 0.259674 0.585437 0.026 Uiso 1 1 calc R U . . .
N4 N 0.2512(4) 0.2618(3) 0.65498(19) 0.0228(7) Uani 1 1 d . . . . .
C28 C 0.5035(5) 0.4823(3) 0.5896(2) 0.0227(8) Uani 1 1 d . . . . .
C29 C 0.4893(6) 0.5872(3) 0.5798(2) 0.0275(9) Uani 1 1 d . . . . .
H29 H 0.389585 0.634606 0.585635 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6268(6) 0.6192(4) 0.5612(2) 0.0327(10) Uani 1 1 d . . . . .
H30 H 0.618904 0.688678 0.554361 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7764(6) 0.5484(4) 0.5527(2) 0.0339(11) Uani 1 1 d . . . . .
H31 H 0.866853 0.571974 0.541272 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7953(6) 0.4440(4) 0.5607(2) 0.0288(10) Uani 1 1 d . . . . .
H32 H 0.895715 0.397444 0.554593 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6561(5) 0.4119(3) 0.5784(2) 0.0222(8) Uani 1 1 d . . . . .
C34 C 0.4792(5) 0.3224(3) 0.6106(2) 0.0207(8) Uani 1 1 d . . . . .
C35 C 0.3927(5) 0.4223(3) 0.6109(2) 0.0221(8) Uani 1 1 d . . . . .
C36 C 0.2184(5) 0.4492(3) 0.6339(2) 0.0269(9) Uani 1 1 d . . . . .
H36A H 0.152725 0.463808 0.594215 0.032 Uiso 1 1 calc R U . . .
H36B H 0.190431 0.509679 0.656535 0.032 Uiso 1 1 calc R U . . .
C37 C 0.1869(5) 0.3593(3) 0.6840(2) 0.0264(9) Uani 1 1 d . . . . .
H37A H 0.237133 0.353287 0.727050 0.032 Uiso 1 1 calc R U . . .
H37B H 0.071706 0.371913 0.694151 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4137(5) 0.2353(3) 0.6268(2) 0.0213(8) Uani 1 1 d . . . . .
C39 C 0.4921(5) 0.1394(3) 0.6169(2) 0.0226(8) Uani 1 1 d . . . . .
H39 H 0.597527 0.125144 0.598126 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4133(5) 0.0539(3) 0.6356(2) 0.0217(8) Uani 1 1 d . . . . .
H40 H 0.451331 0.007806 0.600773 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2296(5) 0.0965(3) 0.6322(2) 0.0230(9) Uani 1 1 d . . . . .
H41 H 0.183496 0.045542 0.660894 0.028 Uiso 1 1 calc R U . . .
C42 C 0.1613(5) 0.1952(3) 0.6628(2) 0.0239(9) Uani 1 1 d . . . . .
C43 C 0.1660(5) 0.1124(3) 0.5604(2) 0.0235(9) Uani 1 1 d . . . . .
C44 C 0.2635(6) 0.1139(4) 0.4992(2) 0.0297(10) Uani 1 1 d . . . . .
H44 H 0.371565 0.110196 0.501376 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2025(7) 0.1208(4) 0.4354(3) 0.0371(11) Uani 1 1 d . . . . .
H45 H 0.268666 0.122080 0.395180 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0423(7) 0.1258(5) 0.4323(3) 0.0429(13) Uani 1 1 d . . . . .
H46 H 0.001440 0.127917 0.389894 0.051 Uiso 1 1 calc R U . . .
C47 C -0.0575(6) 0.1276(4) 0.4915(3) 0.0376(12) Uani 1 1 d . . . . .
H47 H -0.165945 0.133003 0.488671 0.045 Uiso 1 1 calc R U . . .
C48 C 0.0037(6) 0.1214(4) 0.5554(2) 0.0284(9) Uani 1 1 d . . . . .
C49 C 0.4600(5) -0.0087(3) 0.7061(2) 0.0232(9) Uani 1 1 d . . . . .
C50 C 0.4519(6) -0.1092(4) 0.7230(3) 0.0296(10) Uani 1 1 d . . . . .
C51 C 0.4951(7) -0.1678(4) 0.7863(3) 0.0393(12) Uani 1 1 d . . . . .
H51 H 0.488315 -0.234678 0.795833 0.047 Uiso 1 1 calc R U . . .
C52 C 0.5484(7) -0.1261(5) 0.8351(3) 0.0442(13) Uani 1 1 d . . . . .
H52 H 0.578566 -0.164834 0.877766 0.053 Uiso 1 1 calc R U . . .
C53 C 0.5567(7) -0.0260(4) 0.8201(3) 0.0428(13) Uani 1 1 d . . . . .
H53 H 0.592041 0.002473 0.853018 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5131(6) 0.0318(4) 0.7567(3) 0.0305(10) Uani 1 1 d . . . . .
H54 H 0.519149 0.098871 0.747584 0.037 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 C27 1.897(5) . ?
O1 C15 1.237(5) . ?
O2 H2 0.8200 . ?
O2 C21 1.378(6) . ?
N1 H1 0.8600 . ?
N1 C6 1.369(6) . ?
N1 C7 1.373(6) . ?
N2 C10 1.480(6) . ?
N2 C11 1.433(5) . ?
N2 C15 1.346(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.408(6) . ?
C1 C8 1.439(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(7) . ?
C7 C8 1.363(6) . ?
C7 C11 1.451(6) . ?
C8 C9 1.485(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.522(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.336(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.504(6) . ?
C13 H13 0.9800 . ?
C13 C14 1.540(6) . ?
C13 C22 1.518(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.522(6) . ?
C14 C16 1.522(6) . ?
C16 C17 1.399(6) . ?
C16 C21 1.398(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(7) . ?
C22 C23 1.394(7) . ?
C22 C27 1.407(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(7) . ?
Br2 C50 1.906(5) . ?
O3 C42 1.239(5) . ?
O4 H4A 0.8200 . ?
O4 C48 1.374(6) . ?
N3 H3A 0.8600 . ?
N3 C33 1.368(5) . ?
N3 C34 1.380(5) . ?
N4 C37 1.486(5) . ?
N4 C38 1.429(5) . ?
N4 C42 1.353(6) . ?
C28 C29 1.399(6) . ?
C28 C33 1.418(6) . ?
C28 C35 1.435(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(6) . ?
C34 C35 1.365(6) . ?
C34 C38 1.453(6) . ?
C35 C36 1.492(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.522(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.337(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.510(6) . ?
C40 H40 0.9800 . ?
C40 C41 1.534(6) . ?
C40 C49 1.526(6) . ?
C41 H41 0.9800 . ?
C41 C42 1.518(6) . ?
C41 C43 1.524(6) . ?
C43 C44 1.399(6) . ?
C43 C48 1.391(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(7) . ?
C49 C50 1.392(6) . ?
C49 C54 1.395(6) . ?
C50 C51 1.382(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(7) . ?
C54 H54 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
C21 O2 H2 109.5 . . ?
C6 N1 H1 125.9 . . ?
C6 N1 C7 108.2(4) . . ?
C7 N1 H1 125.9 . . ?
C11 N2 C10 117.7(4) . . ?
C15 N2 C10 120.7(4) . . ?
C15 N2 C11 121.3(4) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 C8 134.7(5) . . ?
C6 C1 C8 106.7(4) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(5) . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C1 108.2(4) . . ?
N1 C6 C5 129.0(4) . . ?
C5 C6 C1 122.7(4) . . ?
N1 C7 C11 123.8(4) . . ?
C8 C7 N1 110.8(4) . . ?
C8 C7 C11 125.2(4) . . ?
C1 C8 C9 133.0(4) . . ?
C7 C8 C1 106.0(4) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C8 C9 C10 108.5(4) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 111.8(4) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C7 113.0(4) . . ?
C12 C11 N2 121.1(4) . . ?
C12 C11 C7 125.8(4) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 107.3 . . ?
C12 C13 C14 110.0(4) . . ?
C12 C13 C22 113.6(4) . . ?
C14 C13 H13 107.3 . . ?
C22 C13 H13 107.3 . . ?
C22 C13 C14 111.0(3) . . ?
C13 C14 H14 107.0 . . ?
C15 C14 C13 111.9(4) . . ?
C15 C14 H14 107.0 . . ?
C16 C14 C13 115.7(4) . . ?
C16 C14 H14 107.0 . . ?
C16 C14 C15 107.7(3) . . ?
O1 C15 N2 122.7(4) . . ?
O1 C15 C14 119.4(4) . . ?
N2 C15 C14 117.7(4) . . ?
C17 C16 C14 123.4(4) . . ?
C17 C16 C21 117.6(4) . . ?
C21 C16 C14 119.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
O2 C21 C16 121.6(4) . . ?
O2 C21 C20 116.8(5) . . ?
C20 C21 C16 121.5(5) . . ?
C23 C22 C13 122.5(4) . . ?
C23 C22 C27 117.0(5) . . ?
C27 C22 C13 120.4(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 Br1 119.8(4) . . ?
C26 C27 Br1 118.1(4) . . ?
C26 C27 C22 122.1(5) . . ?
C48 O4 H4A 109.5 . . ?
C33 N3 H3A 125.9 . . ?
C33 N3 C34 108.1(4) . . ?
C34 N3 H3A 125.9 . . ?
C38 N4 C37 118.9(3) . . ?
C42 N4 C37 119.2(4) . . ?
C42 N4 C38 121.4(4) . . ?
C29 C28 C33 119.5(4) . . ?
C29 C28 C35 134.2(4) . . ?
C33 C28 C35 106.3(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.3(4) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.6 . . ?
C31 C32 C33 116.9(4) . . ?
C33 C32 H32 121.6 . . ?
N3 C33 C28 108.4(4) . . ?
N3 C33 C32 129.8(4) . . ?
C32 C33 C28 121.8(4) . . ?
N3 C34 C38 124.1(4) . . ?
C35 C34 N3 110.4(4) . . ?
C35 C34 C38 125.4(4) . . ?
C28 C35 C36 133.0(4) . . ?
C34 C35 C28 106.7(4) . . ?
C34 C35 C36 120.3(4) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C35 C36 C37 108.7(4) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
N4 C37 C36 111.6(4) . . ?
N4 C37 H37A 109.3 . . ?
N4 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N4 C38 C34 112.9(4) . . ?
C39 C38 N4 121.7(4) . . ?
C39 C38 C34 125.4(4) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(4) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 107.6 . . ?
C39 C40 C41 110.3(3) . . ?
C39 C40 C49 112.2(3) . . ?
C41 C40 H40 107.6 . . ?
C49 C40 H40 107.6 . . ?
C49 C40 C41 111.3(4) . . ?
C40 C41 H41 106.4 . . ?
C42 C41 C40 113.3(3) . . ?
C42 C41 H41 106.4 . . ?
C42 C41 C43 108.5(4) . . ?
C43 C41 C40 115.1(4) . . ?
C43 C41 H41 106.4 . . ?
O3 C42 N4 122.9(4) . . ?
O3 C42 C41 119.0(4) . . ?
N4 C42 C41 118.1(4) . . ?
C44 C43 C41 123.5(4) . . ?
C48 C43 C41 118.3(4) . . ?
C48 C43 C44 118.2(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
O4 C48 C43 122.7(4) . . ?
O4 C48 C47 116.7(4) . . ?
C47 C48 C43 120.5(5) . . ?
C50 C49 C40 121.5(4) . . ?
C50 C49 C54 116.9(4) . . ?
C54 C49 C40 121.7(4) . . ?
C49 C50 Br2 120.2(4) . . ?
C51 C50 Br2 117.3(4) . . ?
C51 C50 C49 122.5(4) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(5) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.1(5) . . ?
C53 C54 H54 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C1 0.4(5) . . . . ?
N1 C7 C8 C9 -179.4(4) . . . . ?
N1 C7 C11 N2 -179.0(4) . . . . ?
N1 C7 C11 C12 4.7(7) . . . . ?
N2 C11 C12 C13 -3.3(7) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 C8 C9 C10 155.5(5) . . . . ?
C2 C1 C6 N1 179.9(4) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
C2 C1 C8 C7 179.4(5) . . . . ?
C2 C1 C8 C9 -0.8(9) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C4 C5 C6 N1 179.2(5) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
C6 N1 C7 C8 -1.0(5) . . . . ?
C6 N1 C7 C11 -176.3(4) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C6 C1 C8 C7 0.3(5) . . . . ?
C6 C1 C8 C9 -179.9(5) . . . . ?
C7 N1 C6 C1 1.1(5) . . . . ?
C7 N1 C6 C5 -177.4(5) . . . . ?
C7 C8 C9 C10 -24.8(6) . . . . ?
C7 C11 C12 C13 172.9(4) . . . . ?
C8 C1 C2 C3 -178.1(5) . . . . ?
C8 C1 C6 N1 -0.9(5) . . . . ?
C8 C1 C6 C5 177.8(4) . . . . ?
C8 C7 C11 N2 6.4(6) . . . . ?
C8 C7 C11 C12 -170.0(5) . . . . ?
C8 C9 C10 N2 50.7(5) . . . . ?
C10 N2 C11 C7 22.8(5) . . . . ?
C10 N2 C11 C12 -160.6(4) . . . . ?
C10 N2 C15 O1 -0.8(7) . . . . ?
C10 N2 C15 C14 -177.1(4) . . . . ?
C11 N2 C10 C9 -52.8(5) . . . . ?
C11 N2 C15 O1 -174.5(4) . . . . ?
C11 N2 C15 C14 9.2(6) . . . . ?
C11 C7 C8 C1 175.7(4) . . . . ?
C11 C7 C8 C9 -4.1(7) . . . . ?
C11 C12 C13 C14 -26.0(6) . . . . ?
C11 C12 C13 C22 99.1(5) . . . . ?
C12 C13 C14 C15 44.7(5) . . . . ?
C12 C13 C14 C16 -79.1(5) . . . . ?
C12 C13 C22 C23 -25.8(6) . . . . ?
C12 C13 C22 C27 156.8(4) . . . . ?
C13 C14 C15 O1 145.1(4) . . . . ?
C13 C14 C15 N2 -38.5(5) . . . . ?
C13 C14 C16 C17 12.3(6) . . . . ?
C13 C14 C16 C21 -167.1(4) . . . . ?
C13 C22 C23 C24 -179.0(5) . . . . ?
C13 C22 C27 Br1 -1.1(6) . . . . ?
C13 C22 C27 C26 -180.0(4) . . . . ?
C14 C13 C22 C23 98.8(5) . . . . ?
C14 C13 C22 C27 -78.6(5) . . . . ?
C14 C16 C17 C18 -178.2(5) . . . . ?
C14 C16 C21 O2 0.1(6) . . . . ?
C14 C16 C21 C20 177.7(4) . . . . ?
C15 N2 C10 C9 133.2(4) . . . . ?
C15 N2 C11 C7 -163.3(4) . . . . ?
C15 N2 C11 C12 13.3(7) . . . . ?
C15 C14 C16 C17 -113.7(5) . . . . ?
C15 C14 C16 C21 66.9(5) . . . . ?
C16 C14 C15 O1 -86.7(5) . . . . ?
C16 C14 C15 N2 89.7(5) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C17 C16 C21 O2 -179.4(4) . . . . ?
C17 C16 C21 C20 -1.8(7) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 O2 178.6(5) . . . . ?
C19 C20 C21 C16 0.9(8) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
C22 C13 C14 C15 -81.9(4) . . . . ?
C22 C13 C14 C16 154.2(4) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C23 C22 C27 Br1 -178.6(4) . . . . ?
C23 C22 C27 C26 2.5(7) . . . . ?
C23 C24 C25 C26 0.9(10) . . . . ?
C24 C25 C26 C27 0.0(9) . . . . ?
C25 C26 C27 Br1 179.3(4) . . . . ?
C25 C26 C27 C22 -1.7(8) . . . . ?
C27 C22 C23 C24 -1.6(8) . . . . ?
Br2 C50 C51 C52 -179.5(4) . . . . ?
N3 C34 C35 C28 -0.3(5) . . . . ?
N3 C34 C35 C36 -177.7(4) . . . . ?
N3 C34 C38 N4 172.6(4) . . . . ?
N3 C34 C38 C39 -7.9(7) . . . . ?
N4 C38 C39 C40 -0.6(6) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C28 C35 C36 C37 -150.1(5) . . . . ?
C29 C28 C33 N3 -179.0(4) . . . . ?
C29 C28 C33 C32 2.8(6) . . . . ?
C29 C28 C35 C34 -180.0(5) . . . . ?
C29 C28 C35 C36 -3.1(8) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 N3 -179.5(4) . . . . ?
C31 C32 C33 C28 -1.7(6) . . . . ?
C33 N3 C34 C35 1.4(5) . . . . ?
C33 N3 C34 C38 179.2(4) . . . . ?
C33 C28 C29 C30 -1.8(6) . . . . ?
C33 C28 C35 C34 -0.9(5) . . . . ?
C33 C28 C35 C36 176.0(4) . . . . ?
C34 N3 C33 C28 -2.0(5) . . . . ?
C34 N3 C33 C32 176.0(4) . . . . ?
C34 C35 C36 C37 26.5(5) . . . . ?
C34 C38 C39 C40 180.0(4) . . . . ?
C35 C28 C29 C30 177.2(4) . . . . ?
C35 C28 C33 N3 1.8(5) . . . . ?
C35 C28 C33 C32 -176.4(4) . . . . ?
C35 C34 C38 N4 -9.9(6) . . . . ?
C35 C34 C38 C39 169.6(4) . . . . ?
C35 C36 C37 N4 -50.9(5) . . . . ?
C37 N4 C38 C34 -18.4(5) . . . . ?
C37 N4 C38 C39 162.1(4) . . . . ?
C37 N4 C42 O3 2.9(7) . . . . ?
C37 N4 C42 C41 179.6(4) . . . . ?
C38 N4 C37 C36 50.0(5) . . . . ?
C38 N4 C42 O3 175.4(4) . . . . ?
C38 N4 C42 C41 -7.9(6) . . . . ?
C38 C34 C35 C28 -178.1(4) . . . . ?
C38 C34 C35 C36 4.6(6) . . . . ?
C38 C39 C40 C41 26.8(6) . . . . ?
C38 C39 C40 C49 -97.9(5) . . . . ?
C39 C40 C41 C42 -42.0(5) . . . . ?
C39 C40 C41 C43 83.8(4) . . . . ?
C39 C40 C49 C50 -156.4(4) . . . . ?
C39 C40 C49 C54 23.4(6) . . . . ?
C40 C41 C42 O3 -148.5(4) . . . . ?
C40 C41 C42 N4 34.7(6) . . . . ?
C40 C41 C43 C44 -15.7(6) . . . . ?
C40 C41 C43 C48 161.4(4) . . . . ?
C40 C49 C50 Br2 -1.1(6) . . . . ?
C40 C49 C50 C51 179.3(5) . . . . ?
C40 C49 C54 C53 -179.3(5) . . . . ?
C41 C40 C49 C50 79.4(5) . . . . ?
C41 C40 C49 C54 -100.8(5) . . . . ?
C41 C43 C44 C45 175.0(4) . . . . ?
C41 C43 C48 O4 3.6(7) . . . . ?
C41 C43 C48 C47 -174.7(4) . . . . ?
C42 N4 C37 C36 -137.4(4) . . . . ?
C42 N4 C38 C34 169.1(4) . . . . ?
C42 N4 C38 C39 -10.4(6) . . . . ?
C42 C41 C43 C44 112.5(5) . . . . ?
C42 C41 C43 C48 -70.5(5) . . . . ?
C43 C41 C42 O3 82.3(5) . . . . ?
C43 C41 C42 N4 -94.5(5) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C44 C43 C48 O4 -179.2(4) . . . . ?
C44 C43 C48 C47 2.5(7) . . . . ?
C44 C45 C46 C47 2.3(9) . . . . ?
C45 C46 C47 C48 -1.9(9) . . . . ?
C46 C47 C48 O4 -179.0(5) . . . . ?
C46 C47 C48 C43 -0.6(8) . . . . ?
C48 C43 C44 C45 -2.1(7) . . . . ?
C49 C40 C41 C42 83.3(4) . . . . ?
C49 C40 C41 C43 -151.0(4) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C50 C49 C54 C53 0.6(7) . . . . ?
C50 C51 C52 C53 0.4(9) . . . . ?
C51 C52 C53 C54 -0.4(9) . . . . ?
C52 C53 C54 C49 -0.2(9) . . . . ?
C54 C49 C50 Br2 179.0(3) . . . . ?
C54 C49 C50 C51 -0.5(7) . . . . ?

_olex2_date_sample_data_collection 2022-12-22
_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 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.349
