# Supplementary Information (SI) for ChemComm.
# 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_exp_4174_auto
_database_code_depnum_ccdc_archive 'CCDC 2416271'
loop_
_audit_author_name
_audit_author_address
'Yuanjing Xiao'
;East China Normal University
China
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-03-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Br N O'
_chemical_formula_sum            'C28 H26 Br N O'
_chemical_formula_weight         472.41
_chemical_absolute_configuration unk
_chemical_melting_point          399K
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.45840(10)
_cell_length_b                   15.99770(10)
_cell_length_c                   18.87770(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4668.43(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    71296
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.5030
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -3.00   1.00    1.00    --    0.00 -63.00 126.00   26
  2  ω     42.00 120.00   1.00    1.00    --   92.10 -63.00 126.00   78
  3  ω     64.00  89.00   1.00    1.00    --   92.10  63.00 -96.00   25
  4  ω      3.00  38.00   1.00    1.00    --   92.10 -63.00 126.00   35
  5  ω    -27.00   8.00   1.00    1.00    --    0.00  57.00-120.00   35
  6  ω    -16.00  89.00   1.00    1.00    --    0.00  77.00-180.00  105
  7  ω    -27.00  88.00   1.00    1.00    --    0.00  63.00 -96.00  115
  8  ω     17.00  55.00   1.00    1.00    --    0.00  57.00-120.00   38
  9  ω    -25.00  13.00   1.00    1.00    --    0.00  57.00 -30.00   38
 10  ω    -27.00  62.00   1.00    1.00    --    0.00  37.00  30.00   89
 11  ω    -27.00  82.00   1.00    1.00    --    0.00  57.00 150.00  109
 12  ω    -27.00  54.00   1.00    1.00    --    0.00  37.00 120.00   81
 13  ω     20.00  68.00   1.00    1.00    --    0.00  57.00 -30.00   48
 14  ω     79.00 105.00   1.00    1.00    --   92.10 -82.00 -30.00   26
 15  ω     57.00  88.00   1.00    1.00    --   92.10  82.00 150.00   31
 16  ω     58.00  90.00   1.00    1.00    --   92.10  80.00 -19.77   32
 17  ω     57.00  83.00   1.00    1.00    --   92.10  82.00  85.24   26
 18  ω    106.00 181.00   1.00    1.00    --   92.10  82.00  85.24   75
 19  ω      5.00  68.00   1.00    1.00    --   92.10 -82.00 -30.00   63
 20  ω     59.00  84.00   1.00    1.00    --   92.10  77.00 120.00   25
 21  ω     57.00  82.00   1.00    1.00    --   92.10  82.00 -90.00   25
 22  ω     59.00  84.00   1.00    1.00    --   92.10  76.00 141.31   25
 23  ω     58.00 165.00   1.00    1.00    --   92.10  79.00  51.51  107
 24  ω     59.00  84.00   1.00    1.00    --   92.10  77.00  -0.94   25
 25  ω    111.00 137.00   1.00    1.00    --   92.10  76.00 141.31   26
 26  ω     63.00 181.00   1.00    1.00    --   92.10  64.00 -44.10  118
 27  ω     57.00  82.00   1.00    1.00    --   92.10  82.00   0.00   25
 28  ω     57.00 182.00   1.00    1.00    --   92.10  82.00  66.91  125
 29  ω     59.00  84.00   1.00    1.00    --   92.10  77.00-180.00   25
 30  ω     57.00  82.00   1.00    1.00    --   92.10  82.00  30.00   25
 31  ω    104.00 140.00   1.00    1.00    --   92.10  82.00  30.00   36
 32  ω     59.00 174.00   1.00    1.00    --   92.10  77.00 -30.00  115
 33  ω     59.00  85.00   1.00    1.00    --   92.10  77.00 150.00   26
 34  ω     60.00  85.00   1.00    1.00    --   92.10  75.00  27.13   25
 35  ω     57.00  82.00   1.00    1.00    --   92.10  82.00-180.00   25
 36  ω     59.00  84.00   1.00    1.00    --   92.10  76.00 -39.70   25
 37  ω     59.00  85.00   1.00    1.00    --   92.10  77.00 -60.00   26
 38  ω     57.00  83.00   1.00    1.00    --   92.10  82.00-150.00   26
 39  ω     85.00 128.00   1.00    1.00    --   92.10 -82.00-120.00   43
 40  ω      5.00 128.00   1.00    1.00    --   92.10 -82.00 120.00  123
 41  ω     64.00 181.00   1.00    1.00    --   92.10  61.00  30.00  117
 42  ω     64.00  89.00   1.00    1.00    --   92.10  62.00-161.47   25
 43  ω    123.00 181.00   1.00    1.00    --   92.10  62.00-161.47   58
 44  ω     61.00  87.00   1.00    1.00    --   92.10  73.00-148.00   26
 45  ω    116.00 158.00   1.00    1.00    --   92.10  73.00-148.00   42
 46  ω     66.00 166.00   1.00    1.00    --   92.10  45.00  30.00  100
 47  ω     57.00  82.00   1.00    1.00    --   92.10  82.00-120.00   25
 48  ω     58.00  84.00   1.00    1.00    --   92.10  82.00 -60.00   26
 49  ω     66.00 181.00   1.00    1.00    --   92.10  40.00 -70.83  115
 50  ω     65.00  91.00   1.00    1.00    --   92.10  55.00 150.96   26
 51  ω     57.00  82.00   1.00    1.00    --   92.10  82.00  60.00   25
 52  ω     57.00  83.00   1.00    1.00    --   92.10  82.00  90.00   26
 53  ω      3.00 119.00   1.00    1.00    --   92.10 -61.00   0.00  116
 54  ω     57.00  83.00   1.00    1.00    --   92.10  82.00-112.65   26
 55  ω     66.00  92.00   1.00    1.00    --   92.10  45.00 120.00   26
 56  ω     66.00 114.00   1.00    1.00    --   92.10  44.00 -46.79   48
 57  ω     66.00 167.00   1.00    1.00    --   92.10  50.00-117.07  101
 58  ω     86.00 128.00   1.00    1.00    --   92.10 -82.00-180.00   42
 59  ω      7.00  45.00   1.00    1.00    --   92.10 -82.00  30.00   38
 60  ω     46.00  72.00   1.00    1.00    --   92.10 -82.00-120.00   26
 61  ω     65.00  90.00   1.00    1.00    --   92.10  56.00-138.90   25
 62  ω     67.00 115.00   1.00    1.00    --   92.10  45.00-150.00   48
 63  ω     66.00  91.00   1.00    1.00    --   92.10  46.00 159.32   25
 64  ω     67.00  92.00   1.00    1.00    --   92.10  46.00 134.14   25
 65  ω     47.00  72.00   1.00    1.00    --   92.10 -82.00 -90.00   25
 66  ω     83.00 125.00   1.00    1.00    --   92.10 -82.00 -90.00   42
 67  ω     66.00 181.00   1.00    1.00    --   92.10  52.00 170.92  115
 68  ω     59.00  84.00   1.00    1.00    --   92.10  77.00 -90.00   25
 69  ω     57.00  83.00   1.00    1.00    --   92.10  81.00-137.12   26
 70  ω     64.00  97.00   1.00    1.00    --   92.10  61.00-120.00   33
 71  ω    114.00 140.00   1.00    1.00    --   92.10  77.00 120.00   26
 72  ω     56.00 123.00   1.00    1.00    --   92.10 -82.00  30.00   67
 73  ω    123.00 149.00   1.00    1.00    --   92.10  63.00 -96.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0496642000
_diffrn_orient_matrix_UB_12      -0.0476559000
_diffrn_orient_matrix_UB_13      0.0581044000
_diffrn_orient_matrix_UB_21      0.0543053000
_diffrn_orient_matrix_UB_22      0.0787220000
_diffrn_orient_matrix_UB_23      0.0152300000
_diffrn_orient_matrix_UB_31      -0.0672114000
_diffrn_orient_matrix_UB_32      0.0283554000
_diffrn_orient_matrix_UB_33      0.0552434000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8138
_reflns_number_total             8340
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_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         0.330
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+1.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C12(H12), C35(H35), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C4(H4), C5(H5), C9(H9), C14(H14), C15(H15), C16(H16),
  C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), N2(H2A), C30(H30),
  C31(H31), C33(H33), C34(H34), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C49(H49A,H49B,H49C)
;
_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 0.28325(2) 0.43255(2) -0.02701(2) 0.05255(11) Uani 1 1 d . . . . .
O1 O 0.55896(12) 0.48088(11) 0.25519(9) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.38625(14) 0.17026(14) 0.24656(12) 0.0259(5) Uani 1 1 d . . . . .
H1 H 0.385192 0.130518 0.214346 0.031 Uiso 1 1 calc R U . . .
C1 C 0.38485(18) 0.43480(17) 0.17581(14) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.379476 0.468721 0.216886 0.033 Uiso 1 1 calc R U . . .
C2 C 0.33759(19) 0.45428(19) 0.11571(15) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.299218 0.500669 0.115620 0.040 Uiso 1 1 calc R U . . .
C3 C 0.34694(19) 0.40555(19) 0.05612(15) 0.0327(6) Uani 1 1 d . . . . .
C4 C 0.40185(19) 0.3379(2) 0.05476(14) 0.0331(6) Uani 1 1 d . . . . .
H4 H 0.408242 0.305449 0.012940 0.040 Uiso 1 1 calc R U . . .
C5 C 0.44789(18) 0.31791(17) 0.11585(14) 0.0270(6) Uani 1 1 d . . . . .
H5 H 0.485097 0.270647 0.115840 0.032 Uiso 1 1 calc R U . . .
C6 C 0.44027(17) 0.36597(15) 0.17678(13) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.49193(15) 0.34376(16) 0.24218(13) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.542964 0.310872 0.225347 0.025 Uiso 1 1 calc R U . . .
C8 C 0.52824(16) 0.41825(16) 0.28275(13) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.52270(17) 0.40009(16) 0.35840(13) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.544234 0.435349 0.394855 0.028 Uiso 1 1 calc R U . . .
C10 C 0.48307(16) 0.32687(16) 0.36923(13) 0.0220(5) Uani 1 1 d . . . . .
C11 C 0.44743(16) 0.28962(16) 0.30090(13) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.46048(16) 0.19305(16) 0.29078(13) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.452807 0.165735 0.338006 0.026 Uiso 1 1 calc R U . . .
C13 C 0.31847(17) 0.22197(17) 0.26428(13) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.23034(18) 0.21241(19) 0.25180(15) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.208571 0.163588 0.229367 0.040 Uiso 1 1 calc R U . . .
C15 C 0.17494(19) 0.2761(2) 0.27298(16) 0.0378(7) Uani 1 1 d . . . . .
H15 H 0.114704 0.270607 0.264144 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2050(2) 0.3472(2) 0.30656(16) 0.0368(7) Uani 1 1 d . . . . .
H16 H 0.165640 0.389541 0.320972 0.044 Uiso 1 1 calc R U . . .
C17 C 0.29314(18) 0.35641(17) 0.31912(14) 0.0285(6) Uani 1 1 d . . . . .
H17 H 0.314535 0.405127 0.341942 0.034 Uiso 1 1 calc R U . . .
C18 C 0.34896(16) 0.29430(16) 0.29817(13) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.54604(16) 0.16469(16) 0.26087(13) 0.0221(5) Uani 1 1 d . . . . .
C20 C 0.55275(19) 0.12945(17) 0.19357(14) 0.0272(6) Uani 1 1 d . . . . .
H20 H 0.502737 0.124158 0.164666 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6325(2) 0.10203(18) 0.16866(15) 0.0330(6) Uani 1 1 d . . . . .
H21 H 0.636401 0.077598 0.122902 0.040 Uiso 1 1 calc R U . . .
C22 C 0.70574(19) 0.10988(19) 0.20952(16) 0.0353(6) Uani 1 1 d . . . . .
H22 H 0.759954 0.091031 0.192020 0.042 Uiso 1 1 calc R U . . .
C23 C 0.70009(19) 0.14545(18) 0.27640(16) 0.0327(6) Uani 1 1 d . . . . .
H23 H 0.750556 0.151848 0.304601 0.039 Uiso 1 1 calc R U . . .
C24 C 0.62032(18) 0.17165(17) 0.30190(14) 0.0275(6) Uani 1 1 d . . . . .
H24 H 0.616464 0.194716 0.348169 0.033 Uiso 1 1 calc R U . . .
C25 C 0.46868(18) 0.28481(16) 0.43933(13) 0.0258(5) Uani 1 1 d . . . . .
H25A H 0.508556 0.236560 0.442793 0.031 Uiso 1 1 calc R U . . .
H25B H 0.408918 0.262592 0.440295 0.031 Uiso 1 1 calc R U . . .
C26 C 0.48166(17) 0.33991(18) 0.50440(13) 0.0275(5) Uani 1 1 d . . . . .
H26A H 0.539620 0.366119 0.502225 0.033 Uiso 1 1 calc R U . . .
H26B H 0.437943 0.385130 0.504271 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4737(2) 0.28996(19) 0.57274(14) 0.0350(7) Uani 1 1 d . . . . .
H27A H 0.419027 0.257783 0.571652 0.042 Uiso 1 1 calc R U . . .
H27B H 0.522024 0.249454 0.575316 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4749(3) 0.3442(2) 0.63887(16) 0.0503(8) Uani 1 1 d . . . . .
H28A H 0.527622 0.378268 0.639258 0.076 Uiso 1 1 calc R U . . .
H28B H 0.473731 0.308512 0.681027 0.076 Uiso 1 1 calc R U . . .
H28C H 0.424134 0.380927 0.638942 0.076 Uiso 1 1 calc R U . . .
Br2 Br 0.76294(2) 0.83861(2) -0.02308(2) 0.03466(8) Uani 1 1 d . . . . .
O2 O 0.88542(15) 0.42428(14) -0.08677(13) 0.0473(6) Uani 1 1 d . . . . .
N2 N 0.61609(16) 0.48266(15) 0.10826(12) 0.0302(5) Uani 1 1 d . . . . .
H2A H 0.613555 0.512440 0.147400 0.036 Uiso 1 1 calc R U . . .
C29 C 0.77907(16) 0.54751(16) -0.00305(13) 0.0247(5) Uani 1 1 d . . . . .
C30 C 0.76779(18) 0.58488(16) -0.06907(13) 0.0280(5) Uani 1 1 d . . . . .
H30 H 0.763196 0.550703 -0.110055 0.034 Uiso 1 1 calc R U . . .
C31 C 0.76315(18) 0.67117(17) -0.07606(14) 0.0294(6) Uani 1 1 d . . . . .
H31 H 0.755872 0.696175 -0.121309 0.035 Uiso 1 1 calc R U . . .
C32 C 0.76934(16) 0.71996(15) -0.01580(14) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.78065(19) 0.68493(18) 0.05020(14) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.784563 0.719258 0.091137 0.037 Uiso 1 1 calc R U . . .
C34 C 0.78621(18) 0.59909(18) 0.05580(14) 0.0289(6) Uani 1 1 d . . . . .
H34 H 0.795154 0.574670 0.101087 0.035 Uiso 1 1 calc R U . . .
C35 C 0.78057(17) 0.45367(16) 0.00635(13) 0.0258(5) Uani 1 1 d . . . . .
H35 H 0.816333 0.442199 0.049408 0.031 Uiso 1 1 calc R U . . .
C36 C 0.69180(16) 0.40974(15) 0.01832(13) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.70102(17) 0.32739(16) -0.02073(14) 0.0274(5) Uani 1 1 d . . . . .
C38 C 0.76999(19) 0.32742(17) -0.06367(14) 0.0307(6) Uani 1 1 d . . . . .
H38 H 0.783902 0.283823 -0.095883 0.037 Uiso 1 1 calc R U . . .
C39 C 0.82106(18) 0.40373(17) -0.05429(15) 0.0300(6) Uani 1 1 d . . . . .
C40 C 0.61643(17) 0.45925(15) -0.01131(14) 0.0255(5) Uani 1 1 d . . . . .
C41 C 0.58722(19) 0.46718(18) -0.07969(15) 0.0304(6) Uani 1 1 d . . . . .
H41 H 0.614689 0.437442 -0.116994 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5172(2) 0.5190(2) -0.09390(17) 0.0381(7) Uani 1 1 d . . . . .
H42 H 0.496647 0.525222 -0.141031 0.046 Uiso 1 1 calc R U . . .
C43 C 0.47759(18) 0.56159(18) -0.03868(17) 0.0378(7) Uani 1 1 d . . . . .
H43 H 0.430061 0.597360 -0.048638 0.045 Uiso 1 1 calc R U . . .
C44 C 0.50574(18) 0.55315(17) 0.03065(18) 0.0344(6) Uani 1 1 d . . . . .
H44 H 0.477747 0.582288 0.068030 0.041 Uiso 1 1 calc R U . . .
C45 C 0.57576(17) 0.50119(16) 0.04433(14) 0.0275(6) Uani 1 1 d . . . . .
C46 C 0.63245(19) 0.26190(17) -0.01405(16) 0.0350(6) Uani 1 1 d . . . . .
H46A H 0.576361 0.290293 -0.006178 0.042 Uiso 1 1 calc R U . . .
H46B H 0.644936 0.228208 0.028729 0.042 Uiso 1 1 calc R U . . .
C47 C 0.6223(2) 0.2029(2) -0.07610(19) 0.0458(8) Uani 1 1 d . . . . .
H47A H 0.677271 0.172383 -0.083680 0.055 Uiso 1 1 calc R U . . .
H47B H 0.609803 0.235548 -0.119445 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5491(3) 0.1397(3) -0.0635(3) 0.0734(13) Uani 1 1 d . . . . .
H48A H 0.558555 0.111932 -0.017339 0.088 Uiso 1 1 calc R U . . .
H48B H 0.493523 0.170347 -0.060736 0.088 Uiso 1 1 calc R U . . .
C49 C 0.5422(4) 0.0750(3) -0.1191(4) 0.113(2) Uani 1 1 d . . . . .
H49A H 0.526127 0.101326 -0.164154 0.169 Uiso 1 1 calc R U . . .
H49B H 0.497806 0.034221 -0.105717 0.169 Uiso 1 1 calc R U . . .
H49C H 0.597958 0.046627 -0.124429 0.169 Uiso 1 1 calc R U . . .
C50 C 0.66366(18) 0.40417(17) 0.09827(14) 0.0279(6) Uani 1 1 d . . . . .
H50 H 0.621256 0.357253 0.102656 0.033 Uiso 1 1 calc R U . . .
C51 C 0.7349(2) 0.38889(19) 0.15096(14) 0.0348(6) Uani 1 1 d . . . . .
C52 C 0.7778(2) 0.3126(2) 0.15075(18) 0.0481(8) Uani 1 1 d . . . . .
H52 H 0.761773 0.270853 0.117443 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8441(3) 0.2966(3) 0.1987(2) 0.0618(11) Uani 1 1 d . . . . .
H53 H 0.873258 0.244366 0.198026 0.074 Uiso 1 1 calc R U . . .
C54 C 0.8672(3) 0.3570(3) 0.2474(2) 0.0609(11) Uani 1 1 d . . . . .
H54 H 0.912256 0.346209 0.280373 0.073 Uiso 1 1 calc R U . . .
C55 C 0.8256(2) 0.4320(3) 0.24835(18) 0.0560(10) Uani 1 1 d . . . . .
H55 H 0.841974 0.473216 0.281977 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7594(2) 0.4488(2) 0.20058(15) 0.0430(7) Uani 1 1 d . . . . .
H56 H 0.730799 0.501297 0.201794 0.052 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 C3 1.902(3) . ?
O1 C8 1.225(3) . ?
N1 H1 0.8800 . ?
N1 C12 1.465(3) . ?
N1 C13 1.376(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.385(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 C7 1.513(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.524(4) . ?
C7 C11 1.566(3) . ?
C8 C9 1.460(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.338(4) . ?
C10 C11 1.524(3) . ?
C10 C25 1.501(3) . ?
C11 C12 1.570(3) . ?
C11 C18 1.525(3) . ?
C12 H12 1.0000 . ?
C12 C19 1.508(3) . ?
C13 C14 1.391(4) . ?
C13 C18 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Br2 C32 1.906(2) . ?
O2 C39 1.214(3) . ?
N2 H2A 0.8800 . ?
N2 C45 1.390(4) . ?
N2 C50 1.467(4) . ?
C29 C30 1.393(4) . ?
C29 C34 1.388(4) . ?
C29 C35 1.512(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.558(3) . ?
C35 C39 1.530(4) . ?
C36 C37 1.516(3) . ?
C36 C40 1.516(4) . ?
C36 C50 1.573(3) . ?
C37 C38 1.339(4) . ?
C37 C46 1.496(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.465(4) . ?
C40 C41 1.373(4) . ?
C40 C45 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.513(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.536(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.478(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.504(4) . ?
C51 C52 1.390(5) . ?
C51 C56 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(5) . ?
C56 H56 0.9500 . ?

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
C12 N1 H1 126.0 . . ?
C13 N1 H1 126.0 . . ?
C13 N1 C12 108.0(2) . . ?
C2 C1 H1A 119.6 . . ?
C2 C1 C6 120.8(3) . . ?
C6 C1 H1A 119.6 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 Br1 119.4(2) . . ?
C4 C3 Br1 118.9(2) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 121.3(2) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 120.1(2) . . ?
C6 C7 H7 106.3 . . ?
C6 C7 C8 114.9(2) . . ?
C6 C7 C11 118.4(2) . . ?
C8 C7 H7 106.3 . . ?
C8 C7 C11 103.81(19) . . ?
C11 C7 H7 106.3 . . ?
O1 C8 C7 124.7(2) . . ?
O1 C8 C9 126.9(2) . . ?
C9 C8 C7 108.3(2) . . ?
C8 C9 H9 124.7 . . ?
C10 C9 C8 110.5(2) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 C11 112.3(2) . . ?
C9 C10 C25 126.5(2) . . ?
C25 C10 C11 121.2(2) . . ?
C7 C11 C12 113.7(2) . . ?
C10 C11 C7 102.9(2) . . ?
C10 C11 C12 116.2(2) . . ?
C10 C11 C18 111.7(2) . . ?
C18 C11 C7 112.8(2) . . ?
C18 C11 C12 99.9(2) . . ?
N1 C12 C11 102.33(19) . . ?
N1 C12 H12 107.8 . . ?
N1 C12 C19 113.5(2) . . ?
C11 C12 H12 107.8 . . ?
C19 C12 C11 117.0(2) . . ?
C19 C12 H12 107.8 . . ?
N1 C13 C14 129.7(3) . . ?
N1 C13 C18 110.5(2) . . ?
C14 C13 C18 119.8(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C11 108.1(2) . . ?
C17 C18 C11 130.7(2) . . ?
C17 C18 C13 121.1(2) . . ?
C20 C19 C12 121.9(2) . . ?
C24 C19 C12 119.5(2) . . ?
C24 C19 C20 118.6(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.5 . . ?
C10 C25 H25A 108.4 . . ?
C10 C25 H25B 108.4 . . ?
C10 C25 C26 115.6(2) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.6(2) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.3(3) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 N2 H2A 126.4 . . ?
C45 N2 C50 107.2(2) . . ?
C50 N2 H2A 126.4 . . ?
C30 C29 C35 122.2(2) . . ?
C34 C29 C30 118.1(2) . . ?
C34 C29 C35 119.7(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 Br2 120.0(2) . . ?
C33 C32 Br2 118.5(2) . . ?
C33 C32 C31 121.5(2) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(2) . . ?
C33 C34 H34 119.2 . . ?
C29 C35 H35 106.6 . . ?
C29 C35 C36 116.8(2) . . ?
C29 C35 C39 115.9(2) . . ?
C36 C35 H35 106.6 . . ?
C39 C35 H35 106.6 . . ?
C39 C35 C36 103.5(2) . . ?
C35 C36 C50 114.1(2) . . ?
C37 C36 C35 103.8(2) . . ?
C37 C36 C50 116.3(2) . . ?
C40 C36 C35 112.8(2) . . ?
C40 C36 C37 110.3(2) . . ?
C40 C36 C50 99.8(2) . . ?
C38 C37 C36 111.6(2) . . ?
C38 C37 C46 128.0(2) . . ?
C46 C37 C36 120.1(2) . . ?
C37 C38 H38 124.6 . . ?
C37 C38 C39 110.9(2) . . ?
C39 C38 H38 124.6 . . ?
O2 C39 C35 124.9(3) . . ?
O2 C39 C38 127.3(3) . . ?
C38 C39 C35 107.8(2) . . ?
C41 C40 C36 130.4(2) . . ?
C41 C40 C45 121.0(3) . . ?
C45 C40 C36 108.6(2) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(3) . . ?
C45 C44 H44 120.7 . . ?
N2 C45 C40 110.4(2) . . ?
C44 C45 N2 129.7(3) . . ?
C44 C45 C40 119.9(3) . . ?
C37 C46 H46A 108.2 . . ?
C37 C46 H46B 108.2 . . ?
C37 C46 C47 116.4(3) . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.6(3) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 C47 113.9(5) . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 C36 102.3(2) . . ?
N2 C50 H50 107.6 . . ?
N2 C50 C51 114.9(2) . . ?
C36 C50 H50 107.6 . . ?
C51 C50 C36 116.2(2) . . ?
C51 C50 H50 107.6 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 C56 118.4(3) . . ?
C56 C51 C50 122.2(3) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(4) . . ?
C55 C56 H56 119.9 . . ?

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 C3 C4 C5 -179.5(2) . . . . ?
O1 C8 C9 C10 178.3(2) . . . . ?
N1 C12 C19 C20 7.3(3) . . . . ?
N1 C12 C19 C24 -171.0(2) . . . . ?
N1 C13 C14 C15 -177.5(3) . . . . ?
N1 C13 C18 C11 1.6(3) . . . . ?
N1 C13 C18 C17 178.2(2) . . . . ?
C1 C2 C3 Br1 -179.3(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C6 C7 C8 -38.8(3) . . . . ?
C1 C6 C7 C11 84.5(3) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 -179.1(2) . . . . ?
C5 C6 C7 C8 140.7(2) . . . . ?
C5 C6 C7 C11 -96.0(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C7 C8 O1 -39.7(3) . . . . ?
C6 C7 C8 C9 142.4(2) . . . . ?
C6 C7 C11 C10 -142.8(2) . . . . ?
C6 C7 C11 C12 90.6(3) . . . . ?
C6 C7 C11 C18 -22.3(3) . . . . ?
C7 C8 C9 C10 -3.8(3) . . . . ?
C7 C11 C12 N1 -89.5(2) . . . . ?
C7 C11 C12 C19 35.2(3) . . . . ?
C7 C11 C18 C13 100.6(2) . . . . ?
C7 C11 C18 C17 -75.6(3) . . . . ?
C8 C7 C11 C10 -14.1(2) . . . . ?
C8 C7 C11 C12 -140.7(2) . . . . ?
C8 C7 C11 C18 106.5(2) . . . . ?
C8 C9 C10 C11 -6.2(3) . . . . ?
C8 C9 C10 C25 177.0(2) . . . . ?
C9 C10 C11 C7 13.1(3) . . . . ?
C9 C10 C11 C12 138.0(2) . . . . ?
C9 C10 C11 C18 -108.2(3) . . . . ?
C9 C10 C25 C26 15.1(4) . . . . ?
C10 C11 C12 N1 151.2(2) . . . . ?
C10 C11 C12 C19 -84.0(3) . . . . ?
C10 C11 C18 C13 -144.0(2) . . . . ?
C10 C11 C18 C17 39.8(4) . . . . ?
C10 C25 C26 C27 -174.8(2) . . . . ?
C11 C7 C8 O1 -170.6(2) . . . . ?
C11 C7 C8 C9 11.5(3) . . . . ?
C11 C10 C25 C26 -161.5(2) . . . . ?
C11 C12 C19 C20 -111.6(3) . . . . ?
C11 C12 C19 C24 70.1(3) . . . . ?
C12 N1 C13 C14 -161.5(3) . . . . ?
C12 N1 C13 C18 20.2(3) . . . . ?
C12 C11 C18 C13 -20.5(2) . . . . ?
C12 C11 C18 C17 163.3(3) . . . . ?
C12 C19 C20 C21 -178.3(3) . . . . ?
C12 C19 C24 C23 179.4(3) . . . . ?
C13 N1 C12 C11 -32.4(3) . . . . ?
C13 N1 C12 C19 -159.4(2) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C13 C18 C11 -176.9(2) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C11 175.9(3) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C18 C11 C12 N1 30.9(2) . . . . ?
C18 C11 C12 C19 155.6(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
C25 C10 C11 C7 -169.9(2) . . . . ?
C25 C10 C11 C12 -45.0(3) . . . . ?
C25 C10 C11 C18 68.8(3) . . . . ?
C25 C26 C27 C28 -172.7(3) . . . . ?
Br2 C32 C33 C34 -179.4(2) . . . . ?
N2 C50 C51 C52 173.3(3) . . . . ?
N2 C50 C51 C56 -6.4(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C35 C36 C37 143.8(2) . . . . ?
C29 C35 C36 C40 24.4(3) . . . . ?
C29 C35 C36 C50 -88.6(3) . . . . ?
C29 C35 C39 O2 40.0(4) . . . . ?
C29 C35 C39 C38 -141.7(2) . . . . ?
C30 C29 C34 C33 1.3(4) . . . . ?
C30 C29 C35 C36 -87.9(3) . . . . ?
C30 C29 C35 C39 34.5(4) . . . . ?
C30 C31 C32 Br2 -179.8(2) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C29 -1.2(4) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
C34 C29 C35 C36 89.9(3) . . . . ?
C34 C29 C35 C39 -147.7(3) . . . . ?
C35 C29 C30 C31 177.4(3) . . . . ?
C35 C29 C34 C33 -176.6(3) . . . . ?
C35 C36 C37 C38 -13.7(3) . . . . ?
C35 C36 C37 C46 172.2(2) . . . . ?
C35 C36 C40 C41 78.5(3) . . . . ?
C35 C36 C40 C45 -100.9(2) . . . . ?
C35 C36 C50 N2 89.2(2) . . . . ?
C35 C36 C50 C51 -36.8(3) . . . . ?
C36 C35 C39 O2 169.2(3) . . . . ?
C36 C35 C39 C38 -12.4(3) . . . . ?
C36 C37 C38 C39 6.1(3) . . . . ?
C36 C37 C46 C47 152.3(3) . . . . ?
C36 C40 C41 C42 -178.1(3) . . . . ?
C36 C40 C45 N2 -1.2(3) . . . . ?
C36 C40 C45 C44 178.2(2) . . . . ?
C36 C50 C51 C52 -67.3(3) . . . . ?
C36 C50 C51 C56 113.0(3) . . . . ?
C37 C36 C40 C41 -37.0(4) . . . . ?
C37 C36 C40 C45 143.6(2) . . . . ?
C37 C36 C50 N2 -150.0(2) . . . . ?
C37 C36 C50 C51 84.0(3) . . . . ?
C37 C38 C39 O2 -177.2(3) . . . . ?
C37 C38 C39 C35 4.5(3) . . . . ?
C37 C46 C47 C48 -179.0(3) . . . . ?
C38 C37 C46 C47 -20.7(4) . . . . ?
C39 C35 C36 C37 15.1(3) . . . . ?
C39 C35 C36 C40 -104.3(2) . . . . ?
C39 C35 C36 C50 142.7(2) . . . . ?
C40 C36 C37 C38 107.4(3) . . . . ?
C40 C36 C37 C46 -66.7(3) . . . . ?
C40 C36 C50 N2 -31.4(2) . . . . ?
C40 C36 C50 C51 -157.4(2) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C40 C45 N2 179.3(2) . . . . ?
C41 C40 C45 C44 -1.3(4) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 N2 179.7(3) . . . . ?
C43 C44 C45 C40 0.4(4) . . . . ?
C45 N2 C50 C36 32.9(3) . . . . ?
C45 N2 C50 C51 159.7(2) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
C46 C37 C38 C39 179.6(3) . . . . ?
C46 C47 C48 C49 -174.0(4) . . . . ?
C50 N2 C45 C40 -20.8(3) . . . . ?
C50 N2 C45 C44 159.8(3) . . . . ?
C50 C36 C37 C38 -139.9(2) . . . . ?
C50 C36 C37 C46 46.0(3) . . . . ?
C50 C36 C40 C41 -160.0(3) . . . . ?
C50 C36 C40 C45 20.6(3) . . . . ?
C50 C51 C52 C53 179.9(3) . . . . ?
C50 C51 C56 C55 180.0(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C51 C56 C55 0.2(4) . . . . ?
C52 C53 C54 C55 -0.2(6) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C51 -0.1(5) . . . . ?
C56 C51 C52 C53 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: PE/DCM'
