# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_nl-17cryo-2
_database_code_depnum_ccdc_archive 'CCDC 2289640'
loop_
_audit_author_name
_audit_author_address
'Gonzalo Campillo-Alvarado'
;Reed College
United States of America
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H28 Br4), 8(C6 H6)'
_chemical_formula_sum            'C116 H104 Br8'
_chemical_formula_weight         2137.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C116 H104 Br8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   18.4930(7)
_cell_length_b                   18.4930(7)
_cell_length_c                   7.1799(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2455.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3210
_cell_measurement_theta_min      2.1840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0888
0 0 -1 0.0888
-1 1 2 0.0977
1 1 2 0.0907
-1 -1 -2 0.0907
-1 0 0 0.0598
1 0 0 0.0598
3 -1 -10 0.0897
19 -18 0 0.0456
-19 18 0 0.0652
3 -26 -1 0.0471
-6 1 10 0.0921
-3 26 0 0.0708
4 -7 -10 0.0888
-13 -22 0 0.0403
-7 2 10 0.0933
13 22 0 0.0527

_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.094
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0133 -0.0109 0.9960 -0.0218 -0.0160 -0.0944
0.0133 0.0109 -0.9960 0.0218 0.0160 0.0944
-1.0219 0.9685 1.9922 -0.0062 0.0040 -0.2036
0.9615 0.9734 1.9939 -0.0804 0.0072 -0.1867
-0.9615 -0.9734 -1.9939 0.0804 -0.0072 0.1867
-0.9917 -0.0024 -0.0009 0.0371 -0.0016 -0.0085
0.9917 0.0024 0.0009 -0.0371 0.0016 0.0085
2.5933 -1.2039 -10.0783 0.1284 0.1156 0.9850
19.0232 -17.7234 -0.3385 -0.7075 -0.6370 0.3060
-19.0231 17.7193 0.3712 0.7068 0.6364 -0.3091
3.2203 -25.6916 -1.1563 -0.0998 -0.9498 0.2964
-5.5855 1.2052 9.8909 -0.0123 -0.1172 -0.9930
-2.5613 25.9305 -0.0799 0.1029 0.9792 -0.1750
4.3532 -6.5539 -9.6693 0.0523 -0.0907 0.9945
-13.3857 -22.3892 -0.1627 0.4996 -0.8654 0.0384
-6.9217 2.3870 9.7290 0.0415 -0.0719 -0.9965
13.4424 22.3576 0.0746 -0.4998 0.8657 -0.0294

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 109.00   0.50   30.00    --   20.00  54.00 -60.00   50
  2  ω    -74.00 -34.00   0.50   30.00    --   20.00  54.00 150.00   80
  3  ω      3.00  29.00   0.50   30.00    --   20.00  54.00 150.00   52
  4  ω     73.00 109.00   0.50   30.00    --   20.00  54.00 150.00   72
  5  ω    -58.00 -32.00   0.50   30.00    --   20.00  54.00 -30.00   52
  6  ω    -14.00  94.00   0.50   30.00    --   20.00  54.00 -30.00  216
  7  ω    -55.00  23.00   0.50   30.00    --   20.00  54.00 -60.00  156
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373978000
_diffrn_orient_matrix_UB_12      0.0002058000
_diffrn_orient_matrix_UB_13      -0.0223893000
_diffrn_orient_matrix_UB_21      0.0015105000
_diffrn_orient_matrix_UB_22      0.0378623000
_diffrn_orient_matrix_UB_23      -0.0156070000
_diffrn_orient_matrix_UB_31      0.0086333000
_diffrn_orient_matrix_UB_32      -0.0061895000
_diffrn_orient_matrix_UB_33      -0.0947694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2156
_reflns_number_total             2967
_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 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.84a 64-bit (release 16-02-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.000
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51835
 0.48165
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C002(H00A,H00B), C005(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00A(H00E), C00B(H00F), C00C(H00G),
 C00D(H00H), C00E(H00I), C00F(H00J), C00G(H00K)
;
_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
Br01 Br 0.75370(3) 0.69798(3) 0.69975(8) 0.03257(16) Uani 1 1 d . . . . .
C002 C 0.5000 0.5000 0.2431(8) 0.0171(16) Uani 1 2 d S T P . .
H00A H 0.4744 0.5348 0.3245 0.021 Uiso 0.5 1 calc R U P . .
H00B H 0.5256 0.4652 0.3245 0.021 Uiso 0.5 1 calc R U P . .
C003 C 0.6060(2) 0.5814(2) 0.2574(6) 0.0169(11) Uani 1 1 d . . . . .
C004 C 0.5554(2) 0.5408(2) 0.1274(7) 0.0146(10) Uani 1 1 d . . . . .
C005 C 0.5948(2) 0.4863(2) 0.0016(6) 0.0147(10) Uani 1 1 d . . . . .
H00C H 0.6214 0.4512 0.0800 0.018 Uiso 1 1 calc R U . . .
H00D H 0.6305 0.5123 -0.0763 0.018 Uiso 1 1 calc R U . . .
C006 C 0.5787(2) 0.6332(2) 0.3806(6) 0.0191(11) Uani 1 1 d . . . . .
H006 H 0.5288 0.6451 0.3739 0.023 Uiso 1 1 calc R U . . .
C007 C 0.7240(2) 0.6001(2) 0.4035(6) 0.0200(11) Uani 1 1 d . . . . .
H007 H 0.7739 0.5884 0.4126 0.024 Uiso 1 1 calc R U . . .
C008 C 0.6937(3) 0.6507(2) 0.5211(7) 0.0214(11) Uani 1 1 d . . . . .
C009 C 0.6212(2) 0.6680(2) 0.5121(7) 0.0209(11) Uani 1 1 d . . . . .
H009 H 0.6010 0.7029 0.5940 0.025 Uiso 1 1 calc R U . . .
C00A C 0.6800(2) 0.5659(2) 0.2699(6) 0.0178(11) Uani 1 1 d . . . . .
H00E H 0.7008 0.5318 0.1869 0.021 Uiso 1 1 calc R U . . .
C00B C 0.8471(3) 0.5375(3) -0.0403(9) 0.0393(15) Uani 1 1 d . . . . .
H00F H 0.8529 0.5842 -0.0933 0.047 Uiso 1 1 calc R U . . .
C00C C 0.7879(3) 0.4227(3) -0.0368(8) 0.0348(14) Uani 1 1 d . . . . .
H00G H 0.7536 0.3900 -0.0878 0.042 Uiso 1 1 calc R U . . .
C00D C 0.7966(3) 0.4898(3) -0.1141(8) 0.0409(15) Uani 1 1 d . . . . .
H00H H 0.7680 0.5038 -0.2180 0.049 Uiso 1 1 calc R U . . .
C00E C 0.8794(3) 0.4496(3) 0.1867(9) 0.0430(15) Uani 1 1 d . . . . .
H00I H 0.9079 0.4352 0.2904 0.052 Uiso 1 1 calc R U . . .
C00F C 0.8285(3) 0.4026(3) 0.1140(9) 0.0390(16) Uani 1 1 d . . . . .
H00J H 0.8218 0.3563 0.1688 0.047 Uiso 1 1 calc R U . . .
C00G C 0.8889(3) 0.5170(3) 0.1099(10) 0.0436(16) Uani 1 1 d . . . . .
H00K H 0.9240 0.5492 0.1598 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
Br01 C008 1.908(5) . ?
C002 H00A 0.9900 . ?
C002 H00B 0.9900 . ?
C002 C004 1.519(6) 2_665 ?
C002 C004 1.519(6) . ?
C003 C004 1.520(6) . ?
C003 C006 1.399(6) . ?
C003 C00A 1.400(6) . ?
C004 C005 1.565(6) 4_655 ?
C004 C005 1.537(6) . ?
C005 C004 1.565(6) 3_565 ?
C005 H00C 0.9900 . ?
C005 H00D 0.9900 . ?
C006 H006 0.9500 . ?
C006 C009 1.387(6) . ?
C007 H007 0.9500 . ?
C007 C008 1.379(6) . ?
C007 C00A 1.408(6) . ?
C008 C009 1.380(6) . ?
C009 H009 0.9500 . ?
C00A H00E 0.9500 . ?
C00B H00F 0.9500 . ?
C00B C00D 1.390(8) . ?
C00B C00G 1.380(8) . ?
C00C H00G 0.9500 . ?
C00C C00D 1.370(8) . ?
C00C C00F 1.369(7) . ?
C00D H00H 0.9500 . ?
C00E H00I 0.9500 . ?
C00E C00F 1.383(8) . ?
C00E C00G 1.374(8) . ?
C00F H00J 0.9500 . ?
C00G H00K 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
H00A C002 H00B 107.7 . . ?
C004 C002 H00A 108.8 . . ?
C004 C002 H00A 108.8 2_665 . ?
C004 C002 H00B 108.8 2_665 . ?
C004 C002 H00B 108.8 . . ?
C004 C002 C004 113.7(6) . 2_665 ?
C006 C003 C004 120.2(4) . . ?
C006 C003 C00A 116.9(4) . . ?
C00A C003 C004 122.7(4) . . ?
C002 C004 C003 109.0(4) . . ?
C002 C004 C005 108.4(3) . . ?
C002 C004 C005 108.0(3) . 4_655 ?
C003 C004 C005 113.1(4) . . ?
C003 C004 C005 110.6(4) . 4_655 ?
C005 C004 C005 107.7(3) . 4_655 ?
C004 C005 C004 111.6(4) . 3_565 ?
C004 C005 H00C 109.3 . . ?
C004 C005 H00C 109.3 3_565 . ?
C004 C005 H00D 109.3 3_565 . ?
C004 C005 H00D 109.3 . . ?
H00C C005 H00D 108.0 . . ?
C003 C006 H006 118.6 . . ?
C009 C006 C003 122.8(4) . . ?
C009 C006 H006 118.6 . . ?
C008 C007 H007 120.4 . . ?
C008 C007 C00A 119.1(4) . . ?
C00A C007 H007 120.4 . . ?
C007 C008 Br01 119.1(4) . . ?
C007 C008 C009 121.5(4) . . ?
C009 C008 Br01 119.4(4) . . ?
C006 C009 H009 120.8 . . ?
C008 C009 C006 118.4(4) . . ?
C008 C009 H009 120.8 . . ?
C003 C00A C007 121.1(4) . . ?
C003 C00A H00E 119.4 . . ?
C007 C00A H00E 119.4 . . ?
C00D C00B H00F 120.0 . . ?
C00G C00B H00F 120.0 . . ?
C00G C00B C00D 120.0(6) . . ?
C00D C00C H00G 120.0 . . ?
C00F C00C H00G 120.0 . . ?
C00F C00C C00D 120.1(6) . . ?
C00B C00D H00H 120.0 . . ?
C00C C00D C00B 120.0(6) . . ?
C00C C00D H00H 120.0 . . ?
C00F C00E H00I 119.8 . . ?
C00G C00E H00I 119.8 . . ?
C00G C00E C00F 120.4(6) . . ?
C00C C00F C00E 120.1(5) . . ?
C00C C00F H00J 119.9 . . ?
C00E C00F H00J 119.9 . . ?
C00B C00G H00K 120.3 . . ?
C00E C00G C00B 119.4(6) . . ?
C00E C00G H00K 120.3 . . ?

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
Br01 C008 C009 C006 179.7(3) . . . . ?
C002 C004 C005 C004 58.0(5) . . . 3_565 ?
C003 C004 C005 C004 178.9(4) . . . 3_565 ?
C003 C006 C009 C008 0.2(7) . . . . ?
C004 C002 C004 C003 178.1(4) 2_665 . . . ?
C004 C002 C004 C005 57.9(3) 2_665 . . 4_655 ?
C004 C002 C004 C005 -58.5(3) 2_665 . . . ?
C004 C003 C006 C009 174.9(4) . . . . ?
C004 C003 C00A C007 -174.3(4) . . . . ?
C005 C004 C005 C004 -58.6(3) 4_655 . . 3_565 ?
C006 C003 C004 C002 -59.7(5) . . . . ?
C006 C003 C004 C005 58.8(5) . . . 4_655 ?
C006 C003 C004 C005 179.7(4) . . . . ?
C006 C003 C00A C007 1.3(7) . . . . ?
C007 C008 C009 C006 -0.1(7) . . . . ?
C008 C007 C00A C003 -1.3(7) . . . . ?
C00A C003 C004 C002 115.8(4) . . . . ?
C00A C003 C004 C005 -4.8(6) . . . . ?
C00A C003 C004 C005 -125.7(5) . . . 4_655 ?
C00A C003 C006 C009 -0.8(7) . . . . ?
C00A C007 C008 Br01 -179.1(3) . . . . ?
C00A C007 C008 C009 0.7(7) . . . . ?
C00D C00B C00G C00E -0.8(9) . . . . ?
C00D C00C C00F C00E -1.1(8) . . . . ?
C00F C00C C00D C00B 0.5(8) . . . . ?
C00F C00E C00G C00B 0.2(9) . . . . ?
C00G C00B C00D C00C 0.5(8) . . . . ?
C00G C00E C00F C00C 0.8(9) . . . . ?

_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 12.228
_oxdiff_exptl_absorpt_empirical_full_min 0.564
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51835
2 0.48165

####################################################################### 
# 
# 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_nl-23cryo3
_database_code_depnum_ccdc_archive 'CCDC 2289642'
loop_
_audit_author_name
_audit_author_address
'Gonzalo Campillo-Alvarado'
;Reed College
United States of America
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Br4, C8 H10'
_chemical_formula_sum            'C42 H38 Br4'
_chemical_formula_weight         862.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H38Br4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1953(3)
_cell_length_b                   25.4666(9)
_cell_length_c                   10.1699(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.729(4)
_cell_angle_gamma                90
_cell_volume                     1775.03(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.9550
_cell_measurement_theta_min      2.0970
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    4.564
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -12 -4 0.0744
8 20 1 0.1210
0 34 4 0.1010
-8 22 4 0.0877
0 2 14 0.0250
0 -2 -14 0.0167
0 -1 0 0.0929

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.5162 -12.3857 -3.6731 0.7430 -0.6690 -0.0208
7.7669 20.4849 0.7195 0.3809 -0.3430 -0.8586
-0.1465 34.2157 4.1909 -0.2622 0.2361 -0.9357
-7.9887 21.9488 4.4871 -0.7088 0.6382 -0.3003
-0.0665 1.7482 13.6758 0.6213 0.6900 -0.3714
0.0665 -1.7482 -13.6758 -0.6213 -0.6900 0.3714
-0.0000 -1.0018 0.0001 0.0132 -0.0005 0.0246

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14726
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -73.00 -23.00   0.50    8.00    --   20.00  54.00 -90.00  100
  2  ω    -18.00  64.00   0.50    8.00    --   20.00  54.00 -90.00  164
  3  ω     67.00 104.00   0.50    8.00    --   20.00  54.00 -90.00   74
  4  ω    -74.00  56.00   0.50    8.00    --   20.00  54.00-180.00  260
  5  ω     63.00  91.00   0.50    8.00    --   20.00  54.00-180.00   56
  6  ω    -19.00   7.00   0.50    8.00    --   20.00  54.00   0.00   52
  7  ω     47.00  72.00   0.50    8.00    --   20.00  54.00   0.00   50
  8  ω    -16.00   9.00   0.50    8.00    --   20.00  54.00 -60.00   50
  9  ω     40.00  65.00   0.50    8.00    --   20.00  54.00 -60.00   50
 10  ω    -72.00 110.00   0.50    8.00    --   20.00  54.00  60.00  364
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0793050000
_diffrn_orient_matrix_UB_12      -0.0131404000
_diffrn_orient_matrix_UB_13      0.0474939000
_diffrn_orient_matrix_UB_21      -0.0502396000
_diffrn_orient_matrix_UB_22      0.0005431000
_diffrn_orient_matrix_UB_23      0.0501397000
_diffrn_orient_matrix_UB_31      -0.0435137000
_diffrn_orient_matrix_UB_32      -0.0245657000
_diffrn_orient_matrix_UB_33      -0.0242281000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                5485
_reflns_number_total             6146
_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 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.034
_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)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C33(H33A,H33B), C34(H34A,H34B), C32(H32A,H32B), C30(H30A,
 H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C17(H17), C12(H12), C39(H39), C9(H9), C2(H2), C11(H11),
 C20(H20), C24(H24), C8(H8), C18(H18), C3(H3), C21(H21), C40(H40), C5(H5),
 C14(H14), C6(H6), C23(H23), C15(H15)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_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 1.09632(10) 0.76721(3) 0.24320(7) 0.02052(18) Uani 1 1 d . . . . .
Br2 Br 1.46116(10) 0.31180(3) 0.81820(7) 0.02242(19) Uani 1 1 d . . . . .
Br3 Br 0.20836(11) 0.63811(3) 1.10607(8) 0.0297(2) Uani 1 1 d . . . . .
Br4 Br -0.24229(11) 0.41012(3) 0.05392(8) 0.0335(2) Uani 1 1 d . . . . .
C38 C 0.1944(10) 0.2568(3) 0.2379(7) 0.0205(17) Uani 1 1 d . . . . .
C37 C 0.2823(9) 0.2629(3) 0.3790(7) 0.0218(17) Uani 1 1 d . . . . .
H37 H 0.2155 0.2519 0.4417 0.026 Uiso 1 1 calc R U . . .
C19 C -0.0056(10) 0.4401(3) 0.1720(7) 0.0212(18) Uani 1 1 d . . . . .
C29 C 0.6016(9) 0.5507(3) 0.3924(7) 0.0128(16) Uani 1 1 d . . . . .
H29A H 0.4998 0.5770 0.3496 0.015 Uiso 1 1 calc R U . . .
H29B H 0.6475 0.5353 0.3184 0.015 Uiso 1 1 calc R U . . .
C22 C 0.3348(9) 0.4827(3) 0.3511(6) 0.0116(15) Uani 1 1 d . . . . .
C36 C 0.4662(10) 0.2849(3) 0.4289(7) 0.0213(18) Uani 1 1 d . . . . .
H36 H 0.5232 0.2891 0.5257 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5228(9) 0.6318(3) 0.8240(7) 0.0169(16) Uani 1 1 d . . . . .
H17 H 0.5780 0.6566 0.7766 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8577(9) 0.6231(3) 0.4329(7) 0.0129(16) Uani 1 1 d . . . . .
C33 C 0.9316(9) 0.5361(2) 0.5612(7) 0.0113(15) Uani 1 1 d . . . . .
H33A H 0.9787 0.5211 0.4874 0.014 Uiso 1 1 calc R U . . .
H33B H 1.0440 0.5528 0.6301 0.014 Uiso 1 1 calc R U . . .
C12 C 1.2202(9) 0.3852(3) 0.6294(7) 0.0146(16) Uani 1 1 d . . . . .
H12 H 1.2697 0.3684 0.5636 0.018 Uiso 1 1 calc R U . . .
C39 C 0.2981(10) 0.2721(3) 0.1490(7) 0.0213(17) Uani 1 1 d . . . . .
H39 H 0.2415 0.2674 0.0524 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5365(9) 0.5784(3) 0.7996(7) 0.0152(16) Uani 1 1 d . . . . .
C9 C 1.0775(9) 0.4339(3) 0.8202(7) 0.0173(17) Uani 1 1 d . . . . .
H9 H 1.0305 0.4510 0.8868 0.021 Uiso 1 1 calc R U . . .
C2 C 1.1035(9) 0.6906(3) 0.4513(7) 0.0166(17) Uani 1 1 d . . . . .
H2 H 1.2202 0.7076 0.5034 0.020 Uiso 1 1 calc R U . . .
C35 C 0.5703(10) 0.3011(3) 0.3404(7) 0.0184(17) Uani 1 1 d . . . . .
C11 C 1.0870(9) 0.4248(3) 0.5893(7) 0.0145(16) Uani 1 1 d . . . . .
H11 H 1.0470 0.4356 0.4954 0.017 Uiso 1 1 calc R U . . .
C20 C 0.0000(10) 0.4940(3) 0.1972(7) 0.0202(17) Uani 1 1 d . . . . .
H20 H -0.1085 0.5160 0.1553 0.024 Uiso 1 1 calc R U . . .
C1 C 1.0058(9) 0.7074(3) 0.3190(7) 0.0157(16) Uani 1 1 d . . . . .
C24 C 0.1510(10) 0.4082(3) 0.2292(7) 0.0194(16) Uani 1 1 d . . . . .
H24 H 0.1430 0.3717 0.2082 0.023 Uiso 1 1 calc R U . . .
C7 C 1.2835(9) 0.3694(3) 0.7672(7) 0.0129(15) Uani 1 1 d . . . . .
C8 C 1.2139(10) 0.3936(3) 0.8634(7) 0.0194(17) Uani 1 1 d . . . . .
H8 H 1.2578 0.3832 0.9575 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3481(10) 0.6139(3) 0.9852(7) 0.0201(18) Uani 1 1 d . . . . .
C18 C 0.4286(9) 0.6495(3) 0.9172(7) 0.0185(17) Uani 1 1 d . . . . .
H18 H 0.4204 0.6861 0.9334 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5123(9) 0.5073(3) 0.4580(7) 0.0126(15) Uani 1 1 d . . . . .
C3 C 1.0299(9) 0.6489(3) 0.5072(7) 0.0177(17) Uani 1 1 d . . . . .
H3 H 1.0977 0.6375 0.5981 0.021 Uiso 1 1 calc R U . . .
C34 C 0.7008(9) 0.6009(3) 0.6152(7) 0.0149(16) Uani 1 1 d . . . . .
H34A H 0.8099 0.6188 0.6842 0.018 Uiso 1 1 calc R U . . .
H34B H 0.5974 0.6272 0.5762 0.018 Uiso 1 1 calc R U . . .
C26 C 0.8512(9) 0.4916(3) 0.6311(7) 0.0140(16) Uani 1 1 d . . . . .
C32 C 0.7788(9) 0.5159(3) 0.7454(7) 0.0160(16) Uani 1 1 d . . . . .
H32A H 0.7271 0.4878 0.7917 0.019 Uiso 1 1 calc R U . . .
H32B H 0.8898 0.5327 0.8153 0.019 Uiso 1 1 calc R U . . .
C10 C 1.0074(9) 0.4500(3) 0.6828(7) 0.0131(15) Uani 1 1 d . . . . .
C30 C 0.4485(9) 0.5309(3) 0.5768(7) 0.0132(15) Uani 1 1 d . . . . .
H30A H 0.3453 0.5573 0.5390 0.016 Uiso 1 1 calc R U . . .
H30B H 0.3926 0.5027 0.6204 0.016 Uiso 1 1 calc R U . . .
C21 C 0.1728(9) 0.5141(3) 0.2871(7) 0.0168(16) Uani 1 1 d . . . . .
H21 H 0.1807 0.5507 0.3057 0.020 Uiso 1 1 calc R U . . .
C40 C 0.4817(10) 0.2939(3) 0.1989(7) 0.0223(18) Uani 1 1 d . . . . .
H40 H 0.5490 0.3042 0.1359 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6751(9) 0.4666(2) 0.5219(7) 0.0128(16) Uani 1 1 d . . . . .
H31A H 0.6211 0.4381 0.5654 0.015 Uiso 1 1 calc R U . . .
H31B H 0.7197 0.4510 0.4476 0.015 Uiso 1 1 calc R U . . .
C5 C 0.7674(9) 0.6403(3) 0.2980(7) 0.0198(16) Uani 1 1 d . . . . .
H5 H 0.6537 0.6227 0.2434 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3630(9) 0.5600(3) 0.9668(7) 0.0195(17) Uani 1 1 d . . . . .
H14 H 0.3102 0.5355 1.0162 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8391(10) 0.6823(3) 0.2415(7) 0.0210(18) Uani 1 1 d . . . . .
H6 H 0.7737 0.6936 0.1501 0.025 Uiso 1 1 calc R U . . .
C42 C 0.7699(10) 0.3261(3) 0.3953(8) 0.0254(19) Uani 1 1 d . . . . .
H42A H 0.7831 0.3423 0.4850 0.038 Uiso 1 1 calc R U . . .
H42B H 0.7853 0.3529 0.3304 0.038 Uiso 1 1 calc R U . . .
H42C H 0.8706 0.2991 0.4062 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3228(10) 0.4290(3) 0.3182(7) 0.0206(18) Uani 1 1 d . . . . .
H23 H 0.4319 0.4068 0.3568 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7740(9) 0.5784(3) 0.4982(7) 0.0135(16) Uani 1 1 d . . . . .
C15 C 0.4578(9) 0.5432(3) 0.8738(7) 0.0178(17) Uani 1 1 d . . . . .
H15 H 0.4694 0.5066 0.8603 0.021 Uiso 1 1 calc R U . . .
C41 C -0.0088(10) 0.2335(3) 0.1823(8) 0.032(2) Uani 1 1 d . . . . .
H41A H 0.0007 0.1974 0.1516 0.048 Uiso 1 1 calc R U . . .
H41B H -0.0864 0.2545 0.1043 0.048 Uiso 1 1 calc R U . . .
H41C H -0.0717 0.2334 0.2553 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6191(9) 0.5568(3) 0.6869(7) 0.0129(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.910(6) . ?
Br2 C7 1.910(6) . ?
Br3 C13 1.911(7) . ?
Br4 C19 1.919(7) . ?
C38 C37 1.390(9) . ?
C38 C39 1.391(9) . ?
C38 C41 1.519(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(9) . ?
C19 C20 1.395(10) . ?
C19 C24 1.367(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.530(8) . ?
C29 C25 1.543(8) . ?
C22 C28 1.536(8) . ?
C22 C21 1.400(9) . ?
C22 C23 1.403(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.397(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(9) . ?
C17 C18 1.398(8) . ?
C4 C3 1.403(9) . ?
C4 C5 1.398(9) . ?
C4 C25 1.531(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C26 1.540(8) . ?
C33 C25 1.554(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.365(9) . ?
C12 C7 1.394(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(9) . ?
C16 C15 1.396(9) . ?
C16 C27 1.544(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(9) . ?
C9 C10 1.395(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(9) . ?
C2 C3 1.384(9) . ?
C35 C40 1.398(9) . ?
C35 C42 1.513(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.407(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(9) . ?
C1 C6 1.376(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.396(9) . ?
C7 C8 1.374(9) . ?
C8 H8 0.9500 . ?
C13 C18 1.371(9) . ?
C13 C14 1.394(9) . ?
C18 H18 0.9500 . ?
C28 C30 1.539(8) . ?
C28 C31 1.550(9) . ?
C3 H3 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C25 1.551(8) . ?
C34 C27 1.548(8) . ?
C26 C32 1.541(8) . ?
C26 C10 1.517(9) . ?
C26 C31 1.545(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C27 1.531(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C27 1.537(9) . ?
C21 H21 0.9500 . ?
C40 H40 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(9) . ?
C6 H6 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
C37 C38 C39 118.3(6) . . ?
C37 C38 C41 120.8(7) . . ?
C39 C38 C41 120.9(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(7) . . ?
C36 C37 H37 119.7 . . ?
C20 C19 Br4 118.5(6) . . ?
C24 C19 Br4 119.3(6) . . ?
C24 C19 C20 122.2(7) . . ?
H29A C29 H29B 107.8 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C25 112.4(5) . . ?
C25 C29 H29A 109.1 . . ?
C25 C29 H29B 109.1 . . ?
C21 C22 C28 119.5(6) . . ?
C21 C22 C23 117.6(6) . . ?
C23 C22 C28 122.9(6) . . ?
C37 C36 H36 119.2 . . ?
C37 C36 C35 121.6(6) . . ?
C35 C36 H36 119.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C3 C4 C25 120.9(6) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C25 122.1(6) . . ?
H33A C33 H33B 107.9 . . ?
C26 C33 H33A 109.3 . . ?
C26 C33 H33B 109.3 . . ?
C26 C33 C25 111.8(5) . . ?
C25 C33 H33A 109.3 . . ?
C25 C33 H33B 109.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 119.9(6) . . ?
C7 C12 H12 120.0 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39 119.4 . . ?
C17 C16 C15 117.9(6) . . ?
C17 C16 C27 122.9(6) . . ?
C15 C16 C27 119.0(6) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(7) . . ?
C10 C9 H9 118.7 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C36 C35 C40 117.3(6) . . ?
C36 C35 C42 121.4(6) . . ?
C40 C35 C42 121.3(6) . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 121.9(6) . . ?
C10 C11 H11 119.0 . . ?
C19 C20 H20 121.6 . . ?
C19 C20 C21 116.8(7) . . ?
C21 C20 H20 121.6 . . ?
C2 C1 Br1 120.3(5) . . ?
C6 C1 Br1 119.0(5) . . ?
C6 C1 C2 120.7(6) . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.1(7) . . ?
C23 C24 H24 119.9 . . ?
C12 C7 Br2 118.7(5) . . ?
C8 C7 Br2 120.7(5) . . ?
C8 C7 C12 120.5(6) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 H8 120.7 . . ?
C18 C13 Br3 119.8(5) . . ?
C18 C13 C14 121.4(6) . . ?
C14 C13 Br3 118.7(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 C17 119.7(6) . . ?
C13 C18 H18 120.1 . . ?
C29 C28 C22 110.8(5) . . ?
C29 C28 C30 109.0(5) . . ?
C29 C28 C31 107.5(5) . . ?
C22 C28 C30 109.4(5) . . ?
C22 C28 C31 112.6(5) . . ?
C30 C28 C31 107.4(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3 119.2 . . ?
H34A C34 H34B 108.0 . . ?
C25 C34 H34A 109.4 . . ?
C25 C34 H34B 109.4 . . ?
C27 C34 H34A 109.4 . . ?
C27 C34 H34B 109.4 . . ?
C27 C34 C25 111.1(5) . . ?
C33 C26 C32 108.3(5) . . ?
C33 C26 C31 108.2(5) . . ?
C32 C26 C31 108.4(5) . . ?
C10 C26 C33 109.3(5) . . ?
C10 C26 C32 113.8(5) . . ?
C10 C26 C31 108.7(5) . . ?
C26 C32 H32A 109.3 . . ?
C26 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C27 C32 C26 111.5(5) . . ?
C27 C32 H32A 109.3 . . ?
C27 C32 H32B 109.3 . . ?
C9 C10 C11 116.4(6) . . ?
C9 C10 C26 123.8(6) . . ?
C11 C10 C26 119.7(6) . . ?
C28 C30 H30A 109.2 . . ?
C28 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C27 C30 C28 112.2(5) . . ?
C27 C30 H30A 109.2 . . ?
C27 C30 H30B 109.2 . . ?
C22 C21 H21 118.5 . . ?
C20 C21 C22 123.1(7) . . ?
C20 C21 H21 118.5 . . ?
C39 C40 C35 121.1(7) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C28 C31 H31A 109.2 . . ?
C28 C31 H31B 109.2 . . ?
C26 C31 C28 112.1(5) . . ?
C26 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 H5 119.1 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.9(7) . . ?
C15 C14 H14 121.1 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C29 C25 C33 107.6(5) . . ?
C29 C25 C34 108.4(5) . . ?
C4 C25 C29 112.1(5) . . ?
C4 C25 C33 111.2(5) . . ?
C4 C25 C34 109.1(5) . . ?
C34 C25 C33 108.4(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.2(7) . . ?
C14 C15 H15 118.9 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C27 C34 112.3(5) . . ?
C32 C27 C16 111.5(5) . . ?
C32 C27 C34 109.2(5) . . ?
C32 C27 C30 109.2(6) . . ?
C30 C27 C16 106.9(5) . . ?
C30 C27 C34 107.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C6 C5 -177.1(5) . . . . ?
Br2 C7 C8 C9 -177.1(5) . . . . ?
Br3 C13 C18 C17 -177.0(5) . . . . ?
Br3 C13 C14 C15 177.2(5) . . . . ?
Br4 C19 C20 C21 178.1(5) . . . . ?
Br4 C19 C24 C23 -178.3(5) . . . . ?
C38 C37 C36 C35 -0.7(11) . . . . ?
C38 C39 C40 C35 0.4(11) . . . . ?
C37 C38 C39 C40 -1.5(11) . . . . ?
C37 C36 C35 C40 -0.5(11) . . . . ?
C37 C36 C35 C42 178.9(6) . . . . ?
C19 C20 C21 C22 -0.3(10) . . . . ?
C19 C24 C23 C22 0.8(10) . . . . ?
C29 C28 C30 C27 -58.0(7) . . . . ?
C29 C28 C31 C26 58.7(7) . . . . ?
C22 C28 C30 C27 -179.3(6) . . . . ?
C22 C28 C31 C26 -179.0(5) . . . . ?
C36 C35 C40 C39 0.6(10) . . . . ?
C17 C16 C15 C14 1.8(10) . . . . ?
C17 C16 C27 C34 5.3(9) . . . . ?
C17 C16 C27 C32 128.2(7) . . . . ?
C17 C16 C27 C30 -112.6(7) . . . . ?
C4 C5 C6 C1 1.2(11) . . . . ?
C33 C26 C32 C27 59.3(7) . . . . ?
C33 C26 C10 C9 122.6(7) . . . . ?
C33 C26 C10 C11 -58.6(8) . . . . ?
C33 C26 C31 C28 -58.5(7) . . . . ?
C12 C11 C10 C9 2.5(10) . . . . ?
C12 C11 C10 C26 -176.4(6) . . . . ?
C12 C7 C8 C9 0.7(10) . . . . ?
C39 C38 C37 C36 1.6(11) . . . . ?
C16 C17 C18 C13 -0.2(10) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
C11 C12 C7 Br2 177.3(5) . . . . ?
C11 C12 C7 C8 -0.5(10) . . . . ?
C20 C19 C24 C23 1.3(10) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C24 C19 C20 C21 -1.6(10) . . . . ?
C7 C12 C11 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 -2.3(10) . . . . ?
C8 C9 C10 C26 176.6(6) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C18 C17 C16 C15 -1.6(10) . . . . ?
C18 C17 C16 C27 173.3(6) . . . . ?
C18 C13 C14 C15 -1.8(11) . . . . ?
C28 C29 C25 C4 -177.8(5) . . . . ?
C28 C29 C25 C33 59.7(7) . . . . ?
C28 C29 C25 C34 -57.3(7) . . . . ?
C28 C22 C21 C20 -174.8(6) . . . . ?
C28 C22 C23 C24 174.5(6) . . . . ?
C28 C30 C27 C16 -179.6(5) . . . . ?
C28 C30 C27 C34 59.5(7) . . . . ?
C28 C30 C27 C32 -58.8(7) . . . . ?
C3 C4 C5 C6 -2.7(10) . . . . ?
C3 C4 C25 C29 -172.0(6) . . . . ?
C3 C4 C25 C33 -51.6(8) . . . . ?
C3 C4 C25 C34 67.9(7) . . . . ?
C3 C2 C1 Br1 176.6(5) . . . . ?
C3 C2 C1 C6 -1.5(10) . . . . ?
C26 C33 C25 C29 -58.6(7) . . . . ?
C26 C33 C25 C4 178.3(5) . . . . ?
C26 C33 C25 C34 58.4(7) . . . . ?
C26 C32 C27 C16 176.0(5) . . . . ?
C26 C32 C27 C34 -59.3(7) . . . . ?
C26 C32 C27 C30 58.1(7) . . . . ?
C32 C26 C10 C9 1.5(9) . . . . ?
C32 C26 C10 C11 -179.7(6) . . . . ?
C32 C26 C31 C28 58.7(7) . . . . ?
C10 C9 C8 C7 0.8(10) . . . . ?
C10 C26 C32 C27 -179.0(5) . . . . ?
C10 C26 C31 C28 -177.1(5) . . . . ?
C30 C28 C31 C26 -58.5(7) . . . . ?
C21 C22 C28 C29 -61.4(7) . . . . ?
C21 C22 C28 C30 58.8(7) . . . . ?
C21 C22 C28 C31 178.1(6) . . . . ?
C21 C22 C23 C24 -2.6(10) . . . . ?
C31 C28 C30 C27 58.2(7) . . . . ?
C31 C26 C32 C27 -57.9(7) . . . . ?
C31 C26 C10 C9 -119.5(7) . . . . ?
C31 C26 C10 C11 59.3(8) . . . . ?
C5 C4 C3 C2 2.2(10) . . . . ?
C5 C4 C25 C29 8.2(9) . . . . ?
C5 C4 C25 C33 128.6(6) . . . . ?
C5 C4 C25 C34 -111.9(7) . . . . ?
C14 C13 C18 C17 2.0(11) . . . . ?
C42 C35 C40 C39 -178.7(7) . . . . ?
C23 C22 C28 C29 121.5(7) . . . . ?
C23 C22 C28 C30 -118.3(7) . . . . ?
C23 C22 C28 C31 1.1(9) . . . . ?
C23 C22 C21 C20 2.4(10) . . . . ?
C25 C29 C28 C22 177.0(5) . . . . ?
C25 C29 C28 C30 56.6(7) . . . . ?
C25 C29 C28 C31 -59.5(7) . . . . ?
C25 C4 C3 C2 -177.7(6) . . . . ?
C25 C4 C5 C6 177.1(6) . . . . ?
C25 C33 C26 C32 -58.9(7) . . . . ?
C25 C33 C26 C10 176.6(5) . . . . ?
C25 C33 C26 C31 58.4(7) . . . . ?
C25 C34 C27 C16 -177.4(5) . . . . ?
C25 C34 C27 C32 58.4(7) . . . . ?
C25 C34 C27 C30 -60.0(7) . . . . ?
C15 C16 C27 C34 -179.9(6) . . . . ?
C15 C16 C27 C32 -56.9(8) . . . . ?
C15 C16 C27 C30 62.3(8) . . . . ?
C41 C38 C37 C36 -179.1(7) . . . . ?
C41 C38 C39 C40 179.2(7) . . . . ?
C27 C16 C15 C14 -173.3(6) . . . . ?
C27 C34 C25 C29 59.0(7) . . . . ?
C27 C34 C25 C4 -178.7(5) . . . . ?
C27 C34 C25 C33 -57.5(7) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_nl-18cryo2
_database_code_depnum_ccdc_archive 'CCDC 2289641'
loop_
_audit_author_name
_audit_author_address
'Gonzalo Campillo-Alvarado'
;Reed College
United States of America
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Br4, C H Cl3'
_chemical_formula_sum            'C35 H29 Br4 Cl3'
_chemical_formula_weight         875.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C140 H116 Br16 Cl12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7063(12)
_cell_length_b                   7.1729(5)
_cell_length_c                   25.574(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.643(7)
_cell_angle_gamma                90
_cell_volume                     3360.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.2860
_cell_measurement_theta_min      2.4580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 1 0.0426
1 2 0 0.0561
-1 0 1 0.0481
0 0 1 0.0015
0 0 -1 0.0202
1 0 0 0.0967
2 -1 0 0.1184
2 0 -1 0.1012
-2 1 -2 0.0598
-1 0 -1 0.0561
-2 -1 -1 0.0413
-2 1 1 0.0614
1 0 2 0.0467

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9980 -1.0009 0.9975 0.0057 -0.0688 -0.1045
0.9993 2.0009 0.0116 -0.0005 0.0200 0.2008
-0.9989 -0.0001 1.0027 0.0129 -0.0411 -0.0021
0.0000 0.0007 1.0015 0.0277 -0.0056 0.0020
-0.0000 -0.0007 -1.0015 -0.0277 0.0056 -0.0020
0.9989 0.0008 -0.0012 0.0148 0.0355 0.0040
1.9977 -0.9985 -0.0087 0.0373 0.0788 -0.0904
1.9979 0.0009 -1.0039 0.0020 0.0766 0.0061
-1.9978 0.9970 -1.9943 -0.0927 -0.0677 0.0865
-0.9990 -0.0015 -1.0003 -0.0425 -0.0300 -0.0060
-1.9981 -1.0024 -1.0056 -0.0497 -0.0577 -0.1084
-1.9977 0.9992 1.0103 -0.0096 -0.0844 0.0923
0.9990 0.0022 2.0019 0.0702 0.0244 0.0079

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         25.120
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  71.00   0.50   47.00    --   20.00  54.00-150.00  188
  2  ω    -74.00 -30.00   0.50   47.00    --   20.00  54.00 -60.00   88
  3  ω    -22.00  10.00   0.50   47.00    --   20.00  54.00 -60.00   64
  4  ω     17.00  43.00   0.50   47.00    --   20.00  54.00 -60.00   52
  5  ω     70.00  97.00   0.50   47.00    --   20.00  54.00 -60.00   54
  6  ω      4.00  44.00   0.50   47.00    --   20.00  54.00-180.00   80
  7  ω     72.00  98.00   0.50   47.00    --   20.00  54.00-180.00   52
  8  ω    -72.00  69.00   0.50   47.00    --   20.00  54.00 -90.00  282
  9  ω     -6.00  19.00   0.50   47.00    --   20.00  54.00  60.00   50
 10  ω    -63.00  25.00   0.50   47.00    --   20.00  54.00 -30.00  176
 11  ω    -66.00 -41.50   0.50   47.00    --   20.00  54.00-150.00   49
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148810000
_diffrn_orient_matrix_UB_12      -0.0078195000
_diffrn_orient_matrix_UB_13      0.0276533000
_diffrn_orient_matrix_UB_21      0.0355592000
_diffrn_orient_matrix_UB_22      -0.0077374000
_diffrn_orient_matrix_UB_23      -0.0055536000
_diffrn_orient_matrix_UB_31      0.0039372000
_diffrn_orient_matrix_UB_32      0.0983743000
_diffrn_orient_matrix_UB_33      0.0018780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1915
_reflns_number_total             2975
_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 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.079
_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)+(0.0805P)²+30.7269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H18A(0.5) H18B(0.5) Cl2(0.5) Cl1(0.5) Cl3(0.5)
 C19(0.5) H19(0.5)
4.a Free rotating group:
 Cl2(Cl1,Cl3,C19)
4.b Ternary CH refined with riding coordinates:
 C19(H19)
4.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12)
;
_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 0.30133(5) -0.03477(14) 0.51529(4) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.3465(5) 0.1084(12) 0.5749(3) 0.028(2) Uani 1 1 d . . . . .
Br2 Br 0.72516(5) 1.33357(15) 0.63404(4) 0.0488(4) Uani 1 1 d . . . . .
C2 C 0.4203(5) 0.0944(12) 0.5944(3) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4483 0.0064 0.5794 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4546(5) 0.2088(12) 0.6363(3) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.5058 0.1997 0.6487 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4142(4) 0.3382(11) 0.6607(3) 0.0212(18) Uani 1 1 d . . . . .
C5 C 0.3394(4) 0.3464(12) 0.6406(3) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.3108 0.4295 0.6568 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3049(5) 0.2375(13) 0.5977(3) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.2540 0.2502 0.5841 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6795(5) 1.1304(13) 0.6628(4) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.6848(4) 1.1162(12) 0.7175(4) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.7142 1.2013 0.7410 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6467(4) 0.9764(12) 0.7375(3) 0.0248(19) Uani 1 1 d . . . . .
H9 H 0.6501 0.9669 0.7749 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6032(4) 0.8478(11) 0.7034(3) 0.0228(19) Uani 1 1 d . . . . .
C11 C 0.6034(4) 0.8599(12) 0.6485(3) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.5778 0.7689 0.6249 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6403(5) 1.0020(14) 0.6278(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.6386 1.0107 0.5905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4553(4) 0.4618(11) 0.7051(3) 0.0217(18) Uani 1 1 d . . . . .
C14 C 0.5535(4) 0.7146(11) 0.7260(3) 0.0214(18) Uani 1 1 d . . . . .
C15 C 0.5000 0.8334(16) 0.7500 0.021(3) Uani 1 2 d S T P . .
H15A H 0.4721 0.9146 0.7218 0.025 Uiso 0.5 1 calc R U P . .
H15B H 0.5279 0.9146 0.7782 0.025 Uiso 0.5 1 calc R U P . .
C16 C 0.5970(4) 0.5873(12) 0.7707(3) 0.0221(18) Uani 1 1 d . . . . .
H16A H 0.6313 0.5082 0.7556 0.027 Uiso 1 1 calc R U . . .
H16B H 0.6261 0.6657 0.7991 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5079(4) 0.5919(11) 0.6824(3) 0.0211(18) Uani 1 1 d . . . . .
H17A H 0.5411 0.5153 0.6655 0.025 Uiso 1 1 calc R U . . .
H17B H 0.4792 0.6728 0.6544 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5000 0.3419(15) 0.7500 0.020(2) Uani 1 2 d S T P . .
H18A H 0.4665 0.2607 0.7651 0.023 Uiso 0.5 1 calc R U P . .
H18B H 0.5335 0.2607 0.7349 0.023 Uiso 0.5 1 calc R U P . .
Cl2 Cl 0.5977(3) 0.5481(13) 0.5217(5) 0.142(4) Uani 0.5 1 d G U P A -1
Cl1 Cl 0.4849(5) 0.2658(10) 0.4868(3) 0.113(3) Uani 0.5 1 d G U P A -1
Cl3 Cl 0.4432(4) 0.6463(14) 0.5098(6) 0.186(5) Uani 0.5 1 d G U P A -1
C19 C 0.5095(4) 0.4675(10) 0.5266(3) 0.140(4) Uani 0.5 1 d G U P A -1
H19 H 0.5112 0.4319 0.5647 0.168 Uiso 0.5 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 C1 1.891(8) . ?
C1 C2 1.373(12) . ?
C1 C6 1.410(12) . ?
Br2 C7 1.910(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(11) . ?
C4 C5 1.390(11) . ?
C4 C13 1.521(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(12) . ?
C7 C12 1.387(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(12) . ?
C10 C11 1.408(11) . ?
C10 C14 1.525(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(12) . ?
C12 H12 0.9500 . ?
C13 C16 1.548(10) 2_656 ?
C13 C17 1.552(11) . ?
C13 C18 1.540(10) . ?
C14 C15 1.534(10) . ?
C14 C16 1.558(11) . ?
C14 C17 1.537(11) . ?
C15 C14 1.534(10) 2_656 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C13 1.548(11) 2_656 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C13 1.540(10) 2_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl2 C19 1.7757 . ?
Cl1 C19 1.7759 . ?
Cl3 C19 1.7764 . ?
C19 H19 1.0000 . ?

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
C2 C1 Br1 120.4(7) . . ?
C2 C1 C6 119.8(8) . . ?
C6 C1 Br1 119.7(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C13 118.4(7) . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 C13 124.7(7) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(8) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 Br2 119.9(7) . . ?
C8 C7 C12 121.6(8) . . ?
C12 C7 Br2 118.5(7) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C14 119.7(7) . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 C14 122.8(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(9) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.6(8) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C4 C13 C16 111.9(6) . 2_656 ?
C4 C13 C17 109.6(6) . . ?
C4 C13 C18 110.4(7) . . ?
C16 C13 C17 107.5(6) 2_656 . ?
C18 C13 C16 108.5(6) . 2_656 ?
C18 C13 C17 108.9(6) . . ?
C10 C14 C15 107.5(7) . . ?
C10 C14 C16 112.2(6) . . ?
C10 C14 C17 112.0(6) . . ?
C15 C14 C16 108.6(6) . . ?
C15 C14 C17 107.3(6) . . ?
C17 C14 C16 109.2(7) . . ?
C14 C15 C14 112.6(9) . 2_656 ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 2_656 . ?
C14 C15 H15B 109.1 2_656 . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C13 C16 C14 110.9(6) 2_656 . ?
C13 C16 H16A 109.5 2_656 . ?
C13 C16 H16B 109.5 2_656 . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C13 C17 H17A 109.2 . . ?
C13 C17 H17B 109.2 . . ?
C14 C17 C13 112.0(6) . . ?
C14 C17 H17A 109.2 . . ?
C14 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C13 112.1(9) 2_656 . ?
C13 C18 H18A 109.2 2_656 . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 2_656 . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
Cl2 C19 Cl1 111.2 . . ?
Cl2 C19 Cl3 111.2 . . ?
Cl2 C19 H19 107.7 . . ?
Cl1 C19 Cl3 111.2 . . ?
Cl1 C19 H19 107.7 . . ?
Cl3 C19 H19 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 175.9(6) . . . . ?
Br1 C1 C6 C5 -178.0(6) . . . . ?
C1 C2 C3 C4 1.7(14) . . . . ?
Br2 C7 C8 C9 175.0(6) . . . . ?
Br2 C7 C12 C11 -176.3(6) . . . . ?
C2 C1 C6 C5 -1.3(13) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
C2 C3 C4 C13 -178.4(7) . . . . ?
C3 C4 C5 C6 -1.6(12) . . . . ?
C3 C4 C13 C16 -177.0(7) . . . 2_656 ?
C3 C4 C13 C17 63.9(9) . . . . ?
C3 C4 C13 C18 -56.1(9) . . . . ?
C4 C5 C6 C1 2.5(13) . . . . ?
C4 C13 C17 C14 -177.5(6) . . . . ?
C4 C13 C18 C13 178.0(7) . . . 2_656 ?
C5 C4 C13 C16 5.3(11) . . . 2_656 ?
C5 C4 C13 C17 -113.8(9) . . . . ?
C5 C4 C13 C18 126.3(8) . . . . ?
C6 C1 C2 C3 -0.8(13) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C8 C7 C12 C11 2.3(13) . . . . ?
C8 C9 C10 C11 3.8(12) . . . . ?
C8 C9 C10 C14 -171.0(7) . . . . ?
C9 C10 C11 C12 -5.1(12) . . . . ?
C9 C10 C14 C15 59.8(9) . . . . ?
C9 C10 C14 C16 -59.5(10) . . . . ?
C9 C10 C14 C17 177.4(7) . . . . ?
C10 C11 C12 C7 2.2(13) . . . . ?
C10 C14 C15 C14 179.7(7) . . . 2_656 ?
C10 C14 C16 C13 176.8(6) . . . 2_656 ?
C10 C14 C17 C13 -177.8(6) . . . . ?
C11 C10 C14 C15 -114.8(8) . . . . ?
C11 C10 C14 C16 125.9(8) . . . . ?
C11 C10 C14 C17 2.8(11) . . . . ?
C12 C7 C8 C9 -3.6(13) . . . . ?
C13 C4 C5 C6 176.1(8) . . . . ?
C14 C10 C11 C12 169.6(7) . . . . ?
C15 C14 C16 C13 58.2(9) . . . 2_656 ?
C15 C14 C17 C13 -60.1(8) . . . . ?
C16 C13 C17 C14 60.7(8) 2_656 . . . ?
C16 C13 C18 C13 -59.1(5) 2_656 . . 2_656 ?
C16 C14 C15 C14 -58.7(5) . . . 2_656 ?
C16 C14 C17 C13 57.3(8) . . . . ?
C17 C13 C18 C13 57.6(5) . . . 2_656 ?
C17 C14 C15 C14 59.1(5) . . . 2_656 ?
C17 C14 C16 C13 -58.5(8) . . . 2_656 ?
C18 C13 C17 C14 -56.7(8) . . . . ?

_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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_nl-20cryo
_database_code_depnum_ccdc_archive 'CCDC 2289643'
loop_
_audit_author_name
_audit_author_address
'Gonzalo Campillo-Alvarado'
;Reed College
United States of America
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H14 Br2), C7 H8'
_chemical_formula_sum            'C41 H36 Br4'
_chemical_formula_weight         848.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C164 H144 Br16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.2611(14)
_cell_length_b                   7.1873(7)
_cell_length_c                   25.1626(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.187(8)
_cell_angle_gamma                90
_cell_volume                     3474.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.5450
_cell_measurement_theta_min      2.1420
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0853
-1 0 0 0.0706
0 1 0 0.1245
1 -1 0 0.1344
2 -2 -1 0.1276
1 -1 -1 0.1253
0 0 -1 0.0093
0 0 1 0.0512
1 1 0 0.1039
-1 -1 1 0.1542
1 0 2 0.0706
-2 -1 1 0.1402
-1 0 1 0.0888
1 0 -1 0.0756

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 -0.0002 -0.0001 -0.0302 -0.0175 0.0118
-0.9995 0.0002 0.0001 0.0302 0.0175 -0.0118
0.0019 1.0008 -0.0010 0.0257 0.0187 0.0935
0.9977 -1.0010 0.0009 -0.0559 -0.0363 -0.0816
1.9952 -2.0019 -0.9980 -0.0957 -0.0958 -0.1630
0.9975 -1.0010 -0.9989 -0.0398 -0.0595 -0.0814
-0.0002 -0.0000 -0.9998 0.0161 -0.0232 0.0003
0.0002 0.0000 0.9998 -0.0161 0.0232 -0.0003
1.0014 1.0006 -0.0011 -0.0046 0.0012 0.1053
-1.0012 -1.0006 1.0010 -0.0115 0.0220 -0.1056
0.9999 -0.0001 1.9996 -0.0624 0.0289 0.0113
-2.0008 -1.0005 1.0011 0.0187 0.0396 -0.1174
-0.9994 0.0002 0.9999 0.0142 0.0408 -0.0121
0.9994 -0.0002 -0.9999 -0.0142 -0.0408 0.0121

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11552
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         25.120
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  15.00   0.50    6.00    --   20.00  54.00-150.00   62
  2  ω     68.00  94.00   0.50    6.00    --   20.00  54.00-150.00   52
  3  ω    -70.00 104.00   0.50    6.00    --   20.00  54.00  60.00  348
  4  ω    -69.00 -31.00   0.50    6.00    --   20.00  54.00-180.00   76
  5  ω    -21.00  39.00   0.50    6.00    --   20.00  54.00-180.00  120
  6  ω     76.00 101.00   0.50    6.00    --   20.00  54.00-180.00   50
  7  ω    -48.00 -23.00   0.50    6.00    --   20.00  54.00   0.00   50
  8  ω    -11.00  14.00   0.50    6.00    --   20.00  54.00   0.00   50
  9  ω     32.00  71.00   0.50    6.00    --   20.00  54.00   0.00   78
 10  ω      4.00  60.00   0.50    6.00    --   20.00  54.00 -60.00  112
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0302584000
_diffrn_orient_matrix_UB_12      0.0256709000
_diffrn_orient_matrix_UB_13      -0.0160915000
_diffrn_orient_matrix_UB_21      -0.0175410000
_diffrn_orient_matrix_UB_22      0.0187902000
_diffrn_orient_matrix_UB_23      0.0232436000
_diffrn_orient_matrix_UB_31      0.0118518000
_diffrn_orient_matrix_UB_32      0.0933758000
_diffrn_orient_matrix_UB_33      -0.0002859000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.785
_reflns_Friedel_fraction_max     0.785
_reflns_number_gt                9515
_reflns_number_total             11552
_reflns_special_details          
;
 _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 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.84a 64-bit (release 16-02-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 1357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.047
_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)+(0.0132P)²+24.3319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.892(3)
 0.108(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C1 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C3 \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H21, Br3, Br4, C19, C20, H20, C21, C22, C23, H23, C24, H24, C25, C26, H26,
 C27, H27, C28, C29, H29, C30, H30, C31, C32, C33, H33A, H33B, C34, H34A, H34B,
 C35, H35A, H35B, C36, H36A, H36B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Br1, C1, C2, H2, Br2, C3, H3, C4, C5, H5, C6, H6, C7, C8, H8, C9, H9, C10,
 C11, H11, C12, H12, C13, C14, C15, H15A, H15B, C16, H16A, H16B, C17, H17A,
 H17B, C18, H18A, H18B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H42, H43, H41, C38, C39, H39, C40, H40, C41, C42, C43, C44, H44A, H44B, H44C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H18A(0.5) H18B(0.5) H34A(0.5) H34B(0.5)
 H36A(0.5) H36B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43)
6.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_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 0.23023(7) 2.0847(2) 0.38384(6) 0.0398(5) Uani 1 1 d . U . . .
C1 C 0.2907(6) 1.8922(18) 0.4121(5) 0.018(2) Uani 1 1 d . U . . .
C2 C 0.3190(5) 1.771(2) 0.3770(5) 0.018(2) Uani 1 1 d . U . . .
H2 H 0.3064 1.7792 0.3399 0.022 Uiso 1 1 calc R U . . .
Br2 Br 0.37741(7) 0.7553(2) 0.73179(5) 0.0245(4) Uani 1 1 d . U . . .
C3 C 0.3670(6) 1.6334(18) 0.3968(5) 0.016(2) Uani 1 1 d . U . . .
H3 H 0.3876 1.5512 0.3730 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3835(6) 1.6199(17) 0.4512(5) 0.015(2) Uani 1 1 d . U . . .
C5 C 0.3515(6) 1.7407(17) 0.4850(5) 0.017(2) Uani 1 1 d . U . . .
H5 H 0.3624 1.7309 0.5223 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3040(6) 1.8758(17) 0.4660(5) 0.017(2) Uani 1 1 d . U . . .
H6 H 0.2816 1.9541 0.4898 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4034(6) 0.8916(17) 0.6717(4) 0.017(3) Uani 1 1 d . U . . .
C8 C 0.3569(7) 1.0141(18) 0.6469(5) 0.021(3) Uani 1 1 d . U . . .
H8 H 0.3112 1.0272 0.6583 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3789(6) 1.121(2) 0.6036(5) 0.025(3) Uani 1 1 d . U . . .
H9 H 0.3467 1.2026 0.5853 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4442(6) 1.1089(17) 0.5878(5) 0.014(3) Uani 1 1 d . U . . .
C11 C 0.4905(7) 0.9815(18) 0.6138(5) 0.022(3) Uani 1 1 d . U . . .
H11 H 0.5365 0.9711 0.6029 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4703(6) 0.8706(17) 0.6552(5) 0.019(3) Uani 1 1 d . U . . .
H12 H 0.5015 0.7823 0.6718 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4399(6) 1.4851(17) 0.4735(5) 0.014(2) Uani 1 1 d . U . . .
C14 C 0.4709(6) 1.2335(18) 0.5437(4) 0.016(3) Uani 1 1 d . U . . .
C15 C 0.4116(6) 1.3583(16) 0.5174(5) 0.015(3) Uani 1 1 d . U . . .
H15A H 0.3921 1.4368 0.5450 0.018 Uiso 1 1 calc R U . . .
H15B H 0.3738 1.2785 0.5013 0.018 Uiso 1 1 calc R U . . .
C16 C 0.4690(6) 1.3615(16) 0.4323(4) 0.014(3) Uani 1 1 d . U . . .
H16A H 0.4868 1.4398 0.4039 0.016 Uiso 1 1 calc R U . . .
H16B H 0.4311 1.2827 0.4158 0.016 Uiso 1 1 calc R U . . .
C17 C 0.5000 1.117(2) 0.5000 0.013(4) Uani 1 2 d S TU P . .
H17A H 0.5374 1.0355 0.5161 0.016 Uiso 0.5 1 calc R U P . .
H17B H 0.4626 1.0355 0.4839 0.016 Uiso 0.5 1 calc R U P . .
C18 C 0.5000 1.603(2) 0.5000 0.010(3) Uani 1 2 d S TU P . .
H18A H 0.4812 1.6847 0.5273 0.013 Uiso 0.5 1 calc R U P . .
H18B H 0.5188 1.6847 0.4727 0.013 Uiso 0.5 1 calc R U P . .
Br3 Br 0.34790(7) 0.2834(2) 0.77111(5) 0.0261(4) Uani 1 1 d . U . . .
Br4 Br 0.25055(7) -1.0842(2) 1.11364(6) 0.0363(5) Uani 1 1 d . U . . .
C19 C 0.3804(6) 0.1294(17) 0.8294(5) 0.015(3) Uani 1 1 d . U . . .
C20 C 0.4512(6) 0.1358(17) 0.8453(5) 0.018(3) Uani 1 1 d . U . . .
H20 H 0.4817 0.2181 0.8289 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4754(6) 0.0176(18) 0.8861(5) 0.019(3) Uani 1 1 d . U . . .
H21 H 0.5236 0.0216 0.8972 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4339(6) -0.1058(17) 0.9115(5) 0.015(3) Uani 1 1 d . U . . .
C23 C 0.3626(6) -0.1086(19) 0.8944(5) 0.021(3) Uani 1 1 d . U . . .
H23 H 0.3318 -0.1903 0.9108 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3367(6) 0.0113(18) 0.8525(5) 0.020(3) Uani 1 1 d . U . . .
H24 H 0.2887 0.0086 0.8407 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3045(6) -0.8887(18) 1.0861(5) 0.018(3) Uani 1 1 d . U . . .
C26 C 0.3103(6) -0.8793(18) 1.0311(5) 0.019(3) Uani 1 1 d . U . . .
H26 H 0.2853 -0.9619 1.0072 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3543(6) -0.7433(18) 1.0130(5) 0.017(3) Uani 1 1 d . U . . .
H27 H 0.3602 -0.7368 0.9759 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3899(6) -0.6168(17) 1.0465(5) 0.014(2) Uani 1 1 d . U . . .
C29 C 0.3812(6) -0.6304(18) 1.1004(5) 0.017(3) Uani 1 1 d . U . . .
H29 H 0.4051 -0.5457 1.1242 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3383(6) -0.7652(19) 1.1205(5) 0.022(3) Uani 1 1 d . U . . .
H30 H 0.3324 -0.7714 1.1577 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4640(6) -0.2324(19) 0.9553(4) 0.015(2) Uani 1 1 d . U . . .
C32 C 0.4437(6) -0.4835(17) 1.0243(5) 0.015(2) Uani 1 1 d . U . . .
C33 C 0.4096(6) -0.3579(17) 0.9797(5) 0.015(3) Uani 1 1 d . U . . .
H33A H 0.3865 -0.4369 0.9514 0.018 Uiso 1 1 calc R U . . .
H33B H 0.3736 -0.2792 0.9945 0.018 Uiso 1 1 calc R U . . .
C34 C 0.5000 -0.112(2) 1.0000 0.015(4) Uani 1 2 d S TU P . .
H34A H 0.4650 -0.0314 1.0153 0.018 Uiso 0.5 1 calc R U P . .
H34B H 0.5350 -0.0314 0.9847 0.018 Uiso 0.5 1 calc R U P . .
C35 C 0.4802(6) -0.3591(16) 1.0678(5) 0.014(3) Uani 1 1 d . U . . .
H35A H 0.5026 -0.4386 1.0962 0.016 Uiso 1 1 calc R U . . .
H35B H 0.4450 -0.2806 1.0838 0.016 Uiso 1 1 calc R U . . .
C36 C 0.5000 -0.606(2) 1.0000 0.018(4) Uani 1 2 d S TU P . .
H36A H 0.5224 -0.6871 1.0281 0.021 Uiso 0.5 1 calc R U P . .
H36B H 0.4776 -0.6871 0.9719 0.021 Uiso 0.5 1 calc R U P . .
C38 C 0.4031(8) 1.581(2) 0.2374(5) 0.035(3) Uani 1 1 d . U . . .
C39 C 0.4572(8) 1.462(2) 0.2527(5) 0.035(3) Uani 1 1 d . U . . .
H39 H 0.5033 1.5003 0.2468 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4477(8) 1.288(2) 0.2767(5) 0.042(3) Uani 1 1 d . U . . .
H40 H 0.4854 1.2070 0.2861 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3783(7) 1.243(3) 0.2858(5) 0.045(3) Uani 1 1 d . U . . .
H41 H 0.3696 1.1275 0.3024 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3239(8) 1.354(2) 0.2722(5) 0.042(3) Uani 1 1 d . U . . .
H42 H 0.2779 1.3165 0.2784 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3359(8) 1.530(2) 0.2486(5) 0.042(3) Uani 1 1 d . U . . .
H43 H 0.2982 1.6128 0.2404 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4164(8) 1.772(2) 0.2121(5) 0.053(4) Uani 1 1 d . U . . .
H44A H 0.4640 1.7759 0.2008 0.079 Uiso 1 1 calc R U . . .
H44B H 0.4103 1.8702 0.2383 0.079 Uiso 1 1 calc R U . . .
H44C H 0.3833 1.7906 0.1811 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.912(12) . ?
C1 C2 1.380(16) . ?
C1 C6 1.368(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(16) . ?
Br2 C7 1.898(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(15) . ?
C4 C5 1.390(15) . ?
C4 C13 1.532(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(15) . ?
C7 C12 1.392(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(15) . ?
C10 C11 1.406(15) . ?
C10 C14 1.542(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(16) . ?
C12 H12 0.9500 . ?
C13 C15 1.561(15) . ?
C13 C16 1.504(15) . ?
C13 C18 1.547(14) . ?
C14 C15 1.560(14) . ?
C14 C16 1.566(14) 2_656 ?
C14 C17 1.522(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C14 1.566(14) 2_656 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C14 1.522(14) 2_656 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C13 1.547(14) 2_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Br3 C19 1.907(11) . ?
Br4 C25 1.908(13) . ?
C19 C20 1.393(15) . ?
C19 C24 1.356(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(16) . ?
C22 C23 1.409(14) . ?
C22 C31 1.512(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.424(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(16) . ?
C25 C30 1.370(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(15) . ?
C28 C29 1.382(15) . ?
C28 C32 1.544(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(16) . ?
C30 H30 0.9500 . ?
C31 C33 1.544(15) . ?
C31 C34 1.541(14) . ?
C31 C35 1.553(15) 2_657 ?
C32 C33 1.548(15) . ?
C32 C35 1.542(15) . ?
C32 C36 1.557(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C31 1.541(14) 2_657 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C31 1.553(15) 2_657 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C32 1.557(15) 2_657 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C39 1.379(18) . ?
C38 C43 1.391(19) . ?
C38 C44 1.54(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.411(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.343(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.42(2) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
C2 C1 Br1 118.6(9) . . ?
C6 C1 Br1 119.7(10) . . ?
C6 C1 C2 121.7(12) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(11) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(12) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.7(11) . . ?
C3 C4 C13 120.7(12) . . ?
C5 C4 C13 120.4(11) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(11) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 118.1(12) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C8 C7 Br2 119.5(10) . . ?
C8 C7 C12 121.3(12) . . ?
C12 C7 Br2 119.1(9) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.3(12) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(13) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 118.4(12) . . ?
C9 C10 C14 122.9(12) . . ?
C11 C10 C14 118.7(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(12) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.6(12) . . ?
C11 C12 H12 120.7 . . ?
C4 C13 C15 110.7(9) . . ?
C4 C13 C18 107.4(10) . . ?
C16 C13 C4 114.3(10) . . ?
C16 C13 C15 108.0(10) . . ?
C16 C13 C18 108.5(9) . . ?
C18 C13 C15 107.7(9) . . ?
C10 C14 C15 111.5(9) . . ?
C10 C14 C16 109.8(9) . 2_656 ?
C15 C14 C16 108.9(10) . 2_656 ?
C17 C14 C10 111.0(10) . . ?
C17 C14 C15 107.9(9) . . ?
C17 C14 C16 107.6(9) . 2_656 ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C14 C15 C13 110.7(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C13 C16 C14 112.5(9) . 2_656 ?
C13 C16 H16A 109.1 . . ?
C13 C16 H16B 109.1 . . ?
C14 C16 H16A 109.1 2_656 . ?
C14 C16 H16B 109.1 2_656 . ?
H16A C16 H16B 107.8 . . ?
C14 C17 C14 113.1(15) 2_656 . ?
C14 C17 H17A 109.0 2_656 . ?
C14 C17 H17A 109.0 . . ?
C14 C17 H17B 109.0 2_656 . ?
C14 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C13 C18 C13 113.3(14) . 2_656 ?
C13 C18 H18A 108.9 . . ?
C13 C18 H18A 108.9 2_656 . ?
C13 C18 H18B 108.9 . . ?
C13 C18 H18B 108.9 2_656 . ?
H18A C18 H18B 107.7 . . ?
C20 C19 Br3 117.5(10) . . ?
C24 C19 Br3 120.9(9) . . ?
C24 C19 C20 121.5(12) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.5(12) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 118.0 . . ?
C22 C21 C20 124.1(12) . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C23 116.9(12) . . ?
C21 C22 C31 121.2(10) . . ?
C23 C22 C31 121.9(12) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(12) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.0(11) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 Br4 118.7(10) . . ?
C30 C25 Br4 119.6(9) . . ?
C30 C25 C26 121.7(12) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(12) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(12) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C32 120.1(11) . . ?
C29 C28 C27 117.4(12) . . ?
C29 C28 C32 122.1(11) . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(12) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C29 119.1(12) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C22 C31 C33 113.9(9) . . ?
C22 C31 C34 108.9(11) . . ?
C22 C31 C35 108.7(9) . 2_657 ?
C33 C31 C35 108.3(10) . 2_657 ?
C34 C31 C33 108.6(9) . . ?
C34 C31 C35 108.3(8) . 2_657 ?
C28 C32 C33 111.4(9) . . ?
C28 C32 C36 107.2(10) . . ?
C33 C32 C36 108.4(10) . . ?
C35 C32 C28 112.7(10) . . ?
C35 C32 C33 108.9(10) . . ?
C35 C32 C36 108.2(9) . . ?
C31 C33 C32 111.4(9) . . ?
C31 C33 H33A 109.3 . . ?
C31 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C31 C34 C31 112.0(14) . 2_657 ?
C31 C34 H34A 109.2 2_657 . ?
C31 C34 H34A 109.2 . . ?
C31 C34 H34B 109.2 . . ?
C31 C34 H34B 109.2 2_657 . ?
H34A C34 H34B 107.9 . . ?
C31 C35 H35A 109.3 2_657 . ?
C31 C35 H35B 109.3 2_657 . ?
C32 C35 C31 111.5(10) . 2_657 ?
C32 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C32 C36 C32 111.0(14) 2_657 . ?
C32 C36 H36A 109.4 . . ?
C32 C36 H36A 109.4 2_657 . ?
C32 C36 H36B 109.4 . . ?
C32 C36 H36B 109.4 2_657 . ?
H36A C36 H36B 108.0 . . ?
C39 C38 C43 118.5(17) . . ?
C39 C38 C44 121.3(14) . . ?
C43 C38 C44 120.1(15) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.3(15) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 H40 122.3 . . ?
C39 C40 C41 115.5(16) . . ?
C41 C40 H40 122.3 . . ?
C40 C41 H41 118.3 . . ?
C42 C41 C40 123.5(17) . . ?
C42 C41 H41 118.3 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(16) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C42 120.0(17) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 176.6(8) . . . . ?
Br1 C1 C6 C5 -176.4(8) . . . . ?
C1 C2 C3 C4 1.6(17) . . . . ?
C2 C1 C6 C5 4.8(18) . . . . ?
C2 C3 C4 C5 0.9(17) . . . . ?
C2 C3 C4 C13 -174.4(10) . . . . ?
Br2 C7 C8 C9 177.0(9) . . . . ?
Br2 C7 C12 C11 -175.1(9) . . . . ?
C3 C4 C5 C6 -0.6(17) . . . . ?
C3 C4 C13 C15 -127.8(12) . . . . ?
C3 C4 C13 C16 -5.6(16) . . . . ?
C3 C4 C13 C18 114.9(12) . . . . ?
C4 C5 C6 C1 -2.2(17) . . . . ?
C4 C13 C15 C14 -174.9(10) . . . . ?
C4 C13 C16 C14 177.0(9) . . . 2_656 ?
C4 C13 C18 C13 177.6(11) . . . 2_656 ?
C5 C4 C13 C15 57.0(14) . . . . ?
C5 C4 C13 C16 179.2(11) . . . . ?
C5 C4 C13 C18 -60.3(13) . . . . ?
C6 C1 C2 C3 -4.6(19) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C7 C12 C11 2.3(18) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C8 C9 C10 C14 -175.4(11) . . . . ?
C9 C10 C11 C12 -0.4(19) . . . . ?
C9 C10 C14 C15 -5.0(16) . . . . ?
C9 C10 C14 C16 115.8(13) . . . 2_656 ?
C9 C10 C14 C17 -125.4(12) . . . . ?
C10 C11 C12 C7 -1.9(19) . . . . ?
C10 C14 C15 C13 179.2(9) . . . . ?
C10 C14 C17 C14 -178.2(10) . . . 2_656 ?
C11 C10 C14 C15 177.1(10) . . . . ?
C11 C10 C14 C16 -62.1(14) . . . 2_656 ?
C11 C10 C14 C17 56.7(13) . . . . ?
C12 C7 C8 C9 -0.3(19) . . . . ?
C13 C4 C5 C6 174.7(10) . . . . ?
C14 C10 C11 C12 177.6(11) . . . . ?
C15 C13 C16 C14 -59.3(12) . . . 2_656 ?
C15 C13 C18 C13 58.4(7) . . . 2_656 ?
C15 C14 C17 C14 59.3(7) . . . 2_656 ?
C16 C13 C15 C14 59.3(12) . . . . ?
C16 C13 C18 C13 -58.3(7) . . . 2_656 ?
C16 C14 C15 C13 57.9(12) 2_656 . . . ?
C16 C14 C17 C14 -58.0(7) 2_656 . . 2_656 ?
C17 C14 C15 C13 -58.6(12) . . . . ?
C18 C13 C15 C14 -57.8(12) . . . . ?
C18 C13 C16 C14 57.2(13) . . . 2_656 ?
Br3 C19 C20 C21 -177.1(9) . . . . ?
Br3 C19 C24 C23 177.2(9) . . . . ?
Br4 C25 C26 C27 -175.3(8) . . . . ?
Br4 C25 C30 C29 175.8(9) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C20 C21 C22 C31 179.3(12) . . . . ?
C21 C22 C23 C24 0.5(18) . . . . ?
C21 C22 C31 C33 178.9(12) . . . . ?
C21 C22 C31 C34 57.6(14) . . . . ?
C21 C22 C31 C35 -60.2(15) . . . 2_657 ?
C22 C23 C24 C19 -0.7(19) . . . . ?
C22 C31 C33 C32 -179.9(10) . . . . ?
C22 C31 C34 C31 -176.6(10) . . . 2_657 ?
C23 C22 C31 C33 -1.5(17) . . . . ?
C23 C22 C31 C34 -122.9(11) . . . . ?
C23 C22 C31 C35 119.4(12) . . . 2_657 ?
C24 C19 C20 C21 -0.4(19) . . . . ?
C25 C26 C27 C28 -1.9(18) . . . . ?
C26 C25 C30 C29 -2.1(18) . . . . ?
C26 C27 C28 C29 0.7(17) . . . . ?
C26 C27 C28 C32 173.6(10) . . . . ?
C27 C28 C29 C30 -0.1(17) . . . . ?
C27 C28 C32 C33 59.7(14) . . . . ?
C27 C28 C32 C35 -177.6(10) . . . . ?
C27 C28 C32 C36 -58.7(13) . . . . ?
C28 C29 C30 C25 0.8(18) . . . . ?
C28 C32 C33 C31 -176.8(10) . . . . ?
C28 C32 C35 C31 177.7(9) . . . 2_657 ?
C28 C32 C36 C32 179.2(10) . . . 2_657 ?
C29 C28 C32 C33 -127.8(12) . . . . ?
C29 C28 C32 C35 -5.1(15) . . . . ?
C29 C28 C32 C36 113.8(11) . . . . ?
C30 C25 C26 C27 2.6(18) . . . . ?
C31 C22 C23 C24 -179.1(11) . . . . ?
C32 C28 C29 C30 -172.8(10) . . . . ?
C33 C31 C34 C31 58.9(7) . . . 2_657 ?
C33 C32 C35 C31 -58.3(12) . . . 2_657 ?
C33 C32 C36 C32 58.9(7) . . . 2_657 ?
C34 C31 C33 C32 -58.3(13) . . . . ?
C35 C31 C33 C32 59.1(12) 2_657 . . . ?
C35 C31 C34 C31 -58.5(7) 2_657 . . 2_657 ?
C35 C32 C33 C31 58.3(13) . . . . ?
C35 C32 C36 C32 -59.0(7) . . . 2_657 ?
C36 C32 C33 C31 -59.1(12) . . . . ?
C36 C32 C35 C31 59.4(12) . . . 2_657 ?
C38 C39 C40 C41 -2(2) . . . . ?
C39 C38 C43 C42 -4(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C41 C42 C43 C38 3(2) . . . . ?
C43 C38 C39 C40 3(2) . . . . ?
C44 C38 C39 C40 178.9(12) . . . . ?
C44 C38 C43 C42 -179.5(12) . . . . ?

_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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.880
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.892(3)
2 0.108(3)

####################################################################### 
# 
# 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_nl-19cryo8
_database_code_depnum_ccdc_archive 'CCDC 2289644'
loop_
_audit_author_name
_audit_author_address
'Gonzalo Campillo-Alvarado'
;Reed College
United States of America
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Br4'
_chemical_formula_sum            'C34 H28 Br4'
_chemical_formula_weight         756.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H28 Br4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8095(7)
_cell_length_b                   15.4233(9)
_cell_length_c                   19.8301(10)
_cell_angle_alpha                67.615(5)
_cell_angle_beta                 80.075(5)
_cell_angle_gamma                74.356(5)
_cell_volume                     2934.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10103
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.8690
_cell_measurement_theta_min      1.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1120
0 0 -1 0.0342
0 -1 1 0.0853
0 1 -1 0.0109
1 0 0 0.0502
2 2 1 0.0431
-1 0 0 0.5994
0 -1 0 0.0420
0 1 0 0.0015

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0034 -0.0076 0.9965 -0.0302 0.0242 -0.0031
0.0034 0.0076 -0.9965 0.0302 -0.0242 0.0031
-0.0046 -1.0058 0.9971 -0.0743 -0.0010 0.0002
0.0046 1.0058 -0.9971 0.0743 0.0010 -0.0002
1.0040 0.0159 0.0077 -0.0067 -0.0086 0.0675
2.0072 2.0206 1.0106 0.0446 0.0573 0.1253
-1.0040 -0.0159 -0.0077 0.0067 0.0086 -0.0675
-0.0013 -0.9982 0.0006 -0.0441 -0.0252 0.0033
0.0013 0.9982 -0.0006 0.0441 0.0252 -0.0033

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -34.00   0.50   25.00    --   20.00  54.00-150.00   64
  2  ω     -1.00  49.00   0.50   25.00    --   20.00  54.00-150.00  100
  3  ω     71.00 108.00   0.50   25.00    --   20.00  54.00-150.00   74
  4  ω    -73.00   3.00   0.50   25.00    --   20.00  54.00  60.00  152
  5  ω     21.00  48.00   0.50   25.00    --   20.00  54.00  60.00   54
  6  ω     71.00 105.00   0.50   25.00    --   20.00  54.00  60.00   68
  7  ω    -73.00  -9.00   0.50   25.00    --   20.00  54.00 -60.00  128
  8  ω    -70.00  88.00   0.50   25.00    --   20.00  54.00  90.00  316
  9  ω    -66.00 -13.00   0.50   25.00    --   20.00  54.00 -30.00  106
 10  ω      3.00 107.00   0.50   25.00    --   20.00  54.00 -30.00  208
 11  ω    -65.00 -38.00   0.50   25.00    --   20.00  54.00-180.00   54
 12  ω     34.00  60.00   0.50   25.00    --   20.00  54.00-180.00   52
 13  ω      3.00  28.00   0.50   25.00    --   20.00  54.00 -90.00   50
 14  ω    -64.00  28.00   0.50   25.00    --   20.00  54.00   0.00  184
 15  ω    -71.00 -43.00   0.50   25.00    --   20.00  54.00-120.00   56
 16  ω    -29.00   0.00   0.50   25.00    --   20.00  54.00 150.00   58
 17  ω     13.00  38.00   0.50   25.00    --   20.00  54.00 150.00   50
 18  ω    -69.00  29.00   0.50   25.00    --   20.00  54.00 120.00  196
 19  ω    -65.00   7.00   0.50   25.00    --   20.00  54.00 143.38  144
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071932000
_diffrn_orient_matrix_UB_12      0.0441988000
_diffrn_orient_matrix_UB_13      -0.0299976000
_diffrn_orient_matrix_UB_21      -0.0091954000
_diffrn_orient_matrix_UB_22      0.0252807000
_diffrn_orient_matrix_UB_23      0.0244355000
_diffrn_orient_matrix_UB_31      0.0673477000
_diffrn_orient_matrix_UB_32      -0.0034293000
_diffrn_orient_matrix_UB_33      -0.0029487000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6694
_reflns_number_total             10436
_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 1.171.43.81a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.84a 64-bit (release 16-02-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.032
_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)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C36(H36),
  C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46),
 C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58)
;
_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 0.14350(7) 0.28014(5) -0.13161(4) 0.0437(2) Uani 1 1 d . . . . .
C1 C 0.1724(6) 0.3334(5) -0.0649(3) 0.0301(16) Uani 1 1 d . . . . .
Br2 Br 0.32131(9) 1.02856(5) -0.05317(4) 0.0627(3) Uani 1 1 d . . . . .
C2 C 0.1770(6) 0.4299(5) -0.0911(3) 0.0305(16) Uani 1 1 d . . . . .
H2 H 0.1627 0.4686 -0.1406 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2026(5) 0.4687(4) -0.0445(3) 0.0253(15) Uani 1 1 d . . . . .
H3 H 0.2041 0.5350 -0.0620 0.030 Uiso 1 1 calc R U . . .
Br3 Br 1.01204(7) 0.20086(5) 0.24224(4) 0.0503(2) Uani 1 1 d . . . . .
C4 C 0.2267(6) 0.4118(4) 0.0293(3) 0.0251(15) Uani 1 1 d . . . . .
Br4 Br -0.12687(6) 0.41124(5) 0.49406(3) 0.03080(18) Uani 1 1 d . . . . .
C5 C 0.2174(6) 0.3158(4) 0.0538(3) 0.0277(15) Uani 1 1 d . . . . .
H5 H 0.2306 0.2766 0.1034 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1893(6) 0.2768(5) 0.0077(3) 0.0325(16) Uani 1 1 d . . . . .
H6 H 0.1817 0.2118 0.0256 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3252(8) 0.8933(5) -0.0107(3) 0.0386(18) Uani 1 1 d . . . . .
C8 C 0.4390(7) 0.8294(5) 0.0079(3) 0.0390(18) Uani 1 1 d . . . . .
H8 H 0.5167 0.8512 -0.0020 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4407(6) 0.7327(5) 0.0411(3) 0.0328(16) Uani 1 1 d . . . . .
H9 H 0.5200 0.6881 0.0551 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3284(6) 0.6992(4) 0.0546(3) 0.0241(15) Uani 1 1 d . . . . .
C11 C 0.2131(7) 0.7672(5) 0.0328(3) 0.0349(17) Uani 1 1 d . . . . .
H11 H 0.1354 0.7461 0.0401 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2110(7) 0.8661(5) 0.0004(3) 0.0382(18) Uani 1 1 d . . . . .
H12 H 0.1328 0.9123 -0.0133 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8429(6) 0.2673(5) 0.2154(4) 0.0353(17) Uani 1 1 d . . . . .
C14 C 0.7872(6) 0.2438(5) 0.1689(3) 0.0333(17) Uani 1 1 d . . . . .
H14 H 0.8325 0.1941 0.1507 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6628(6) 0.2946(4) 0.1491(3) 0.0279(15) Uani 1 1 d . . . . .
H15 H 0.6250 0.2792 0.1164 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5925(6) 0.3665(4) 0.1752(3) 0.0220(14) Uani 1 1 d . . . . .
C17 C 0.6529(6) 0.3880(5) 0.2225(3) 0.0288(16) Uani 1 1 d . . . . .
H17 H 0.6078 0.4374 0.2410 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7761(6) 0.3391(5) 0.2429(3) 0.0312(16) Uani 1 1 d . . . . .
H18 H 0.8146 0.3544 0.2753 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0245(6) 0.4297(5) 0.4032(3) 0.0251(15) Uani 1 1 d . . . . .
C20 C -0.0203(6) 0.5221(5) 0.3576(3) 0.0298(16) Uani 1 1 d . . . . .
H20 H -0.0700 0.5753 0.3705 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0582(6) 0.5371(5) 0.2919(3) 0.0297(16) Uani 1 1 d . . . . .
H21 H 0.0602 0.6009 0.2600 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1329(5) 0.4602(4) 0.2727(3) 0.0211(14) Uani 1 1 d . . . . .
C23 C 0.1220(6) 0.3676(4) 0.3199(3) 0.0263(15) Uani 1 1 d . . . . .
H23 H 0.1694 0.3139 0.3071 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0450(6) 0.3521(5) 0.3843(3) 0.0274(15) Uani 1 1 d . . . . .
H24 H 0.0398 0.2886 0.4155 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2713(6) 0.4490(4) 0.0800(3) 0.0226(14) Uani 1 1 d . . . . .
C26 C 0.3240(6) 0.5919(4) 0.0935(3) 0.0218(14) Uani 1 1 d . . . . .
C27 C 0.4566(6) 0.4237(4) 0.1533(3) 0.0231(14) Uani 1 1 d . . . . .
C28 C 0.2244(6) 0.4734(4) 0.2026(3) 0.0229(14) Uani 1 1 d . . . . .
C29 C 0.2757(6) 0.5553(4) 0.0429(3) 0.0245(15) Uani 1 1 d . . . . .
H29A H 0.1884 0.5939 0.0294 0.029 Uiso 1 1 calc R U . . .
H29B H 0.3335 0.5639 -0.0025 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4056(5) 0.3907(4) 0.1025(3) 0.0249(15) Uani 1 1 d . . . . .
H30A H 0.4029 0.3220 0.1273 0.030 Uiso 1 1 calc R U . . .
H30B H 0.4657 0.3964 0.0581 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1766(5) 0.4407(4) 0.1498(3) 0.0218(14) Uani 1 1 d . . . . .
H31A H 0.0904 0.4810 0.1355 0.026 Uiso 1 1 calc R U . . .
H31B H 0.1685 0.3732 0.1746 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4580(6) 0.5311(4) 0.1154(3) 0.0236(15) Uani 1 1 d . . . . .
H32A H 0.4883 0.5535 0.1489 0.028 Uiso 1 1 calc R U . . .
H32B H 0.5191 0.5397 0.0712 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3606(5) 0.4141(4) 0.2227(3) 0.0241(15) Uani 1 1 d . . . . .
H33A H 0.3578 0.3456 0.2488 0.029 Uiso 1 1 calc R U . . .
H33B H 0.3912 0.4365 0.2562 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2320(6) 0.5794(4) 0.1631(3) 0.0259(15) Uani 1 1 d . . . . .
H34A H 0.1449 0.6191 0.1499 0.031 Uiso 1 1 calc R U . . .
H34B H 0.2624 0.6021 0.1963 0.031 Uiso 1 1 calc R U . . .
Br5 Br 0.37306(7) 0.04953(5) 0.20656(3) 0.0400(2) Uani 1 1 d . . . . .
Br6 Br 0.44577(7) 0.77042(5) 0.22353(3) 0.03569(19) Uani 1 1 d . . . . .
Br7 Br 1.16776(6) -0.00098(5) 0.63540(3) 0.03167(18) Uani 1 1 d . . . . .
Br8 Br -0.06347(6) 0.16595(5) 0.80519(3) 0.03677(19) Uani 1 1 d . . . . .
C35 C 0.4027(6) 0.0894(4) 0.2812(3) 0.0288(16) Uani 1 1 d . . . . .
C36 C 0.5150(6) 0.1187(4) 0.2758(3) 0.0291(16) Uani 1 1 d . . . . .
H36 H 0.5783 0.1165 0.2364 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5344(6) 0.1514(4) 0.3282(3) 0.0257(15) Uani 1 1 d . . . . .
H37 H 0.6106 0.1733 0.3235 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4445(5) 0.1531(4) 0.3883(3) 0.0199(14) Uani 1 1 d . . . . .
C39 C 0.3347(6) 0.1197(4) 0.3925(3) 0.0264(15) Uani 1 1 d . . . . .
H39 H 0.2736 0.1175 0.4334 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3111(6) 0.0895(4) 0.3395(3) 0.0282(15) Uani 1 1 d . . . . .
H40 H 0.2339 0.0693 0.3430 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4539(6) 0.6471(4) 0.2976(3) 0.0253(15) Uani 1 1 d . . . . .
C42 C 0.5711(6) 0.5936(4) 0.3221(3) 0.0297(16) Uani 1 1 d . . . . .
H42 H 0.6464 0.6186 0.3038 0.036 Uiso 1 1 calc R U . . .
C43 C 0.5783(6) 0.4990(4) 0.3758(3) 0.0253(15) Uani 1 1 d . . . . .
H43 H 0.6588 0.4621 0.3945 0.030 Uiso 1 1 calc R U . . .
C44 C 0.4693(6) 0.4601(4) 0.4011(3) 0.0193(14) Uani 1 1 d . . . . .
C45 C 0.3530(6) 0.5197(4) 0.3748(3) 0.0262(15) Uani 1 1 d . . . . .
H45 H 0.2765 0.4962 0.3925 0.031 Uiso 1 1 calc R U . . .
C46 C 0.3443(6) 0.6116(4) 0.3240(3) 0.0251(15) Uani 1 1 d . . . . .
H46 H 0.2631 0.6502 0.3073 0.030 Uiso 1 1 calc R U . . .
C47 C 1.0012(5) 0.0631(4) 0.6013(3) 0.0246(15) Uani 1 1 d . . . . .
C48 C 0.8993(6) 0.0781(4) 0.6504(3) 0.0268(15) Uani 1 1 d . . . . .
H48 H 0.9115 0.0583 0.7008 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7777(6) 0.1228(4) 0.6249(3) 0.0249(15) Uani 1 1 d . . . . .
H49 H 0.7070 0.1337 0.6588 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7559(6) 0.1524(4) 0.5513(3) 0.0233(14) Uani 1 1 d . . . . .
C51 C 0.8635(6) 0.1382(4) 0.5029(3) 0.0310(16) Uani 1 1 d . . . . .
H51 H 0.8526 0.1593 0.4522 0.037 Uiso 1 1 calc R U . . .
C52 C 0.9861(6) 0.0941(4) 0.5272(3) 0.0266(15) Uani 1 1 d . . . . .
H52 H 1.0582 0.0854 0.4936 0.032 Uiso 1 1 calc R U . . .
C53 C 0.0747(6) 0.1879(4) 0.7311(3) 0.0256(15) Uani 1 1 d . . . . .
C54 C 0.0450(6) 0.2393(4) 0.6590(3) 0.0262(15) Uani 1 1 d . . . . .
H54 H -0.0420 0.2634 0.6468 0.031 Uiso 1 1 calc R U . . .
C55 C 0.1475(6) 0.2544(4) 0.6048(3) 0.0266(15) Uani 1 1 d . . . . .
H55 H 0.1282 0.2894 0.5554 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2749(5) 0.2205(4) 0.6204(3) 0.0200(14) Uani 1 1 d . . . . .
C57 C 0.3001(6) 0.1689(4) 0.6936(3) 0.0276(15) Uani 1 1 d . . . . .
H57 H 0.3868 0.1444 0.7064 0.033 Uiso 1 1 calc R U . . .
C58 C 0.1993(6) 0.1530(5) 0.7484(3) 0.0289(16) Uani 1 1 d . . . . .
H58 H 0.2181 0.1176 0.7979 0.035 Uiso 1 1 calc R U . . .
C59 C 0.4656(5) 0.1956(4) 0.4421(3) 0.0224(14) Uani 1 1 d . . . . .
C60 C 0.4791(5) 0.3557(4) 0.4492(3) 0.0212(14) Uani 1 1 d . . . . .
C61 C 0.6210(5) 0.1978(4) 0.5231(3) 0.0198(14) Uani 1 1 d . . . . .
C62 C 0.3806(5) 0.2330(4) 0.5591(3) 0.0213(14) Uani 1 1 d . . . . .
C63 C 0.4569(6) 0.3037(4) 0.4005(3) 0.0230(14) Uani 1 1 d . . . . .
H63A H 0.3708 0.3338 0.3814 0.028 Uiso 1 1 calc R U . . .
H63B H 0.5221 0.3122 0.3582 0.028 Uiso 1 1 calc R U . . .
C64 C 0.5975(5) 0.1497(4) 0.4733(3) 0.0233(14) Uani 1 1 d . . . . .
H64A H 0.6027 0.0804 0.5014 0.028 Uiso 1 1 calc R U . . .
H64B H 0.6657 0.1552 0.4325 0.028 Uiso 1 1 calc R U . . .
C65 C 0.3617(5) 0.1840(4) 0.5071(3) 0.0226(14) Uani 1 1 d . . . . .
H65A H 0.3664 0.1147 0.5349 0.027 Uiso 1 1 calc R U . . .
H65B H 0.2753 0.2131 0.4883 0.027 Uiso 1 1 calc R U . . .
C66 C 0.6122(5) 0.3051(4) 0.4792(3) 0.0217(14) Uani 1 1 d . . . . .
H66A H 0.6794 0.3123 0.4379 0.026 Uiso 1 1 calc R U . . .
H66B H 0.6289 0.3364 0.5109 0.026 Uiso 1 1 calc R U . . .
C67 C 0.5162(5) 0.1875(4) 0.5864(3) 0.0230(14) Uani 1 1 d . . . . .
H67A H 0.5304 0.2189 0.6187 0.028 Uiso 1 1 calc R U . . .
H67B H 0.5223 0.1184 0.6156 0.028 Uiso 1 1 calc R U . . .
C68 C 0.3750(5) 0.3416(4) 0.5144(3) 0.0229(14) Uani 1 1 d . . . . .
H68A H 0.2887 0.3728 0.4957 0.027 Uiso 1 1 calc R U . . .
H68B H 0.3879 0.3732 0.5469 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.907(6) . ?
C1 C2 1.389(8) . ?
C1 C6 1.383(8) . ?
Br2 C7 1.921(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(7) . ?
Br3 C13 1.894(6) . ?
C4 C5 1.397(8) . ?
C4 C25 1.526(8) . ?
Br4 C19 1.909(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(9) . ?
C7 C12 1.366(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C10 C11 1.405(8) . ?
C10 C26 1.547(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(9) . ?
C13 C18 1.393(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 C17 1.407(8) . ?
C16 C27 1.534(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(8) . ?
C19 C24 1.376(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C22 C23 1.401(8) . ?
C22 C28 1.540(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C25 C29 1.531(7) . ?
C25 C30 1.526(8) . ?
C25 C31 1.558(7) . ?
C26 C29 1.537(7) . ?
C26 C32 1.530(8) . ?
C26 C34 1.536(7) . ?
C27 C30 1.519(7) . ?
C27 C32 1.540(7) . ?
C27 C33 1.559(7) . ?
C28 C31 1.532(7) . ?
C28 C33 1.536(8) . ?
C28 C34 1.539(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Br5 C35 1.907(6) . ?
Br6 C41 1.900(6) . ?
Br7 C47 1.905(6) . ?
Br8 C53 1.908(5) . ?
C35 C36 1.379(8) . ?
C35 C40 1.387(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(7) . ?
C38 C39 1.395(8) . ?
C38 C59 1.521(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(8) . ?
C41 C46 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.432(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(8) . ?
C44 C45 1.391(8) . ?
C44 C60 1.514(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(8) . ?
C47 C52 1.385(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(7) . ?
C50 C51 1.400(8) . ?
C50 C61 1.537(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(8) . ?
C53 C58 1.360(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.405(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(8) . ?
C56 C57 1.398(8) . ?
C56 C62 1.511(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.400(7) . ?
C58 H58 0.9500 . ?
C59 C63 1.538(7) . ?
C59 C64 1.530(7) . ?
C59 C65 1.545(7) . ?
C60 C63 1.551(7) . ?
C60 C66 1.539(7) . ?
C60 C68 1.549(7) . ?
C61 C64 1.530(7) . ?
C61 C66 1.533(7) . ?
C61 C67 1.529(7) . ?
C62 C65 1.556(7) . ?
C62 C67 1.537(7) . ?
C62 C68 1.558(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 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
C2 C1 Br1 118.4(5) . . ?
C6 C1 Br1 120.5(5) . . ?
C6 C1 C2 121.1(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C25 122.7(5) . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C25 119.6(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 Br2 119.6(6) . . ?
C8 C7 C12 122.9(6) . . ?
C12 C7 Br2 117.5(5) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.7(6) . . ?
C9 C10 C26 123.4(6) . . ?
C11 C10 C26 118.9(5) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 117.7(6) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 Br3 119.6(5) . . ?
C14 C13 C18 120.9(6) . . ?
C18 C13 Br3 119.6(5) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 116.8(6) . . ?
C15 C16 C27 123.3(5) . . ?
C17 C16 C27 119.9(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C20 C19 Br4 118.5(5) . . ?
C20 C19 C24 120.8(5) . . ?
C24 C19 Br4 120.7(5) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(6) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 117.2(5) . . ?
C21 C22 C28 122.7(5) . . ?
C23 C22 C28 120.1(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(6) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C4 C25 C29 111.6(5) . . ?
C4 C25 C31 110.7(5) . . ?
C29 C25 C31 106.8(5) . . ?
C30 C25 C4 109.7(5) . . ?
C30 C25 C29 108.8(5) . . ?
C30 C25 C31 109.2(4) . . ?
C29 C26 C10 110.4(4) . . ?
C32 C26 C10 110.4(5) . . ?
C32 C26 C29 109.3(5) . . ?
C32 C26 C34 108.3(4) . . ?
C34 C26 C10 109.8(5) . . ?
C34 C26 C29 108.6(5) . . ?
C16 C27 C32 109.2(5) . . ?
C16 C27 C33 110.2(4) . . ?
C30 C27 C16 113.0(5) . . ?
C30 C27 C32 109.0(5) . . ?
C30 C27 C33 108.1(5) . . ?
C32 C27 C33 107.2(5) . . ?
C31 C28 C22 110.1(5) . . ?
C31 C28 C33 110.0(5) . . ?
C31 C28 C34 108.0(5) . . ?
C33 C28 C22 109.3(5) . . ?
C33 C28 C34 108.0(5) . . ?
C34 C28 C22 111.4(5) . . ?
C25 C29 C26 111.5(4) . . ?
C25 C29 H29A 109.3 . . ?
C25 C29 H29B 109.3 . . ?
C26 C29 H29A 109.3 . . ?
C26 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C25 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C27 C30 C25 112.7(5) . . ?
C27 C30 H30A 109.0 . . ?
C27 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C28 C31 C25 110.9(5) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C26 C32 C27 111.4(5) . . ?
C26 C32 H32A 109.4 . . ?
C26 C32 H32B 109.4 . . ?
C27 C32 H32A 109.4 . . ?
C27 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C27 C33 H33A 109.4 . . ?
C27 C33 H33B 109.4 . . ?
C28 C33 C27 111.3(4) . . ?
C28 C33 H33A 109.4 . . ?
C28 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C26 C34 C28 111.1(5) . . ?
C26 C34 H34A 109.4 . . ?
C26 C34 H34B 109.4 . . ?
C28 C34 H34A 109.4 . . ?
C28 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 Br5 119.2(5) . . ?
C36 C35 C40 121.1(5) . . ?
C40 C35 Br5 119.8(5) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(6) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.9(6) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C59 120.2(5) . . ?
C39 C38 C37 116.4(5) . . ?
C39 C38 C59 123.3(5) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.7(6) . . ?
C40 C39 H39 118.6 . . ?
C35 C40 H40 120.8 . . ?
C39 C40 C35 118.5(6) . . ?
C39 C40 H40 120.8 . . ?
C42 C41 Br6 118.6(5) . . ?
C42 C41 C46 121.1(6) . . ?
C46 C41 Br6 120.4(5) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.7(6) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C60 121.6(5) . . ?
C45 C44 C43 116.7(5) . . ?
C45 C44 C60 121.5(5) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(6) . . ?
C46 C45 H45 118.7 . . ?
C41 C46 C45 119.7(6) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 Br7 119.4(5) . . ?
C48 C47 C52 121.5(6) . . ?
C52 C47 Br7 119.1(5) . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.7(6) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.2(6) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 116.9(6) . . ?
C49 C50 C61 122.7(5) . . ?
C51 C50 C61 120.4(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(6) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 118.8(6) . . ?
C47 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 Br8 118.5(4) . . ?
C58 C53 Br8 120.7(4) . . ?
C58 C53 C54 120.8(5) . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 118.0(6) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.7(5) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 C57 117.3(5) . . ?
C55 C56 C62 120.1(5) . . ?
C57 C56 C62 122.5(5) . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.9(6) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C57 120.3(6) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C38 C59 C63 107.4(4) . . ?
C38 C59 C64 112.2(5) . . ?
C38 C59 C65 112.2(5) . . ?
C63 C59 C65 108.2(5) . . ?
C64 C59 C63 108.9(5) . . ?
C64 C59 C65 107.8(4) . . ?
C44 C60 C63 106.6(4) . . ?
C44 C60 C66 113.5(5) . . ?
C44 C60 C68 112.9(5) . . ?
C66 C60 C63 107.4(5) . . ?
C66 C60 C68 108.5(4) . . ?
C68 C60 C63 107.6(5) . . ?
C64 C61 C50 110.2(5) . . ?
C64 C61 C66 108.9(4) . . ?
C66 C61 C50 108.8(5) . . ?
C67 C61 C50 111.2(4) . . ?
C67 C61 C64 108.8(4) . . ?
C67 C61 C66 108.9(5) . . ?
C56 C62 C65 108.5(4) . . ?
C56 C62 C67 112.9(5) . . ?
C56 C62 C68 110.9(5) . . ?
C65 C62 C68 108.7(4) . . ?
C67 C62 C65 108.2(5) . . ?
C67 C62 C68 107.4(5) . . ?
C59 C63 C60 112.6(5) . . ?
C59 C63 H63A 109.1 . . ?
C59 C63 H63B 109.1 . . ?
C60 C63 H63A 109.1 . . ?
C60 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C59 C64 H64A 109.3 . . ?
C59 C64 H64B 109.3 . . ?
C61 C64 C59 111.6(5) . . ?
C61 C64 H64A 109.3 . . ?
C61 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C59 C65 C62 111.3(5) . . ?
C59 C65 H65A 109.4 . . ?
C59 C65 H65B 109.4 . . ?
C62 C65 H65A 109.4 . . ?
C62 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C60 C66 H66A 109.3 . . ?
C60 C66 H66B 109.3 . . ?
C61 C66 C60 111.8(5) . . ?
C61 C66 H66A 109.3 . . ?
C61 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C61 C67 C62 111.8(4) . . ?
C61 C67 H67A 109.2 . . ?
C61 C67 H67B 109.2 . . ?
C62 C67 H67A 109.2 . . ?
C62 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C60 C68 C62 111.6(5) . . ?
C60 C68 H68A 109.3 . . ?
C60 C68 H68B 109.3 . . ?
C62 C68 H68A 109.3 . . ?
C62 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 -177.6(4) . . . . ?
Br1 C1 C6 C5 176.4(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
Br2 C7 C8 C9 177.3(5) . . . . ?
Br2 C7 C12 C11 -178.8(4) . . . . ?
C2 C1 C6 C5 -3.2(10) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
C2 C3 C4 C25 172.4(5) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C3 C4 C25 C29 4.4(8) . . . . ?
C3 C4 C25 C30 -116.2(6) . . . . ?
C3 C4 C25 C31 123.2(6) . . . . ?
Br3 C13 C14 C15 -179.2(4) . . . . ?
Br3 C13 C18 C17 179.4(4) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C25 C29 C26 -178.5(5) . . . . ?
C4 C25 C30 C27 -179.9(4) . . . . ?
C4 C25 C31 C28 177.2(5) . . . . ?
Br4 C19 C20 C21 177.6(4) . . . . ?
Br4 C19 C24 C23 -177.3(4) . . . . ?
C5 C4 C25 C29 179.7(5) . . . . ?
C5 C4 C25 C30 59.1(7) . . . . ?
C5 C4 C25 C31 -61.5(7) . . . . ?
C6 C1 C2 C3 1.9(9) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
C8 C7 C12 C11 0.3(10) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C8 C9 C10 C26 -178.3(5) . . . . ?
C9 C10 C11 C12 -1.8(9) . . . . ?
C9 C10 C26 C29 -119.8(6) . . . . ?
C9 C10 C26 C32 1.1(7) . . . . ?
C9 C10 C26 C34 120.5(6) . . . . ?
C10 C11 C12 C7 1.5(9) . . . . ?
C10 C26 C29 C25 179.6(5) . . . . ?
C10 C26 C32 C27 -179.2(4) . . . . ?
C10 C26 C34 C28 179.4(5) . . . . ?
C11 C10 C26 C29 61.6(7) . . . . ?
C11 C10 C26 C32 -177.5(5) . . . . ?
C11 C10 C26 C34 -58.1(7) . . . . ?
C12 C7 C8 C9 -1.7(10) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C13 C18 C17 -0.7(9) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C14 C15 C16 C27 179.3(5) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C15 C16 C27 C30 2.1(8) . . . . ?
C15 C16 C27 C32 -119.3(6) . . . . ?
C15 C16 C27 C33 123.2(6) . . . . ?
C16 C17 C18 C13 0.6(9) . . . . ?
C16 C27 C30 C25 -179.1(5) . . . . ?
C16 C27 C32 C26 -179.1(4) . . . . ?
C16 C27 C33 C28 178.2(5) . . . . ?
C17 C16 C27 C30 -179.5(5) . . . . ?
C17 C16 C27 C32 59.0(6) . . . . ?
C17 C16 C27 C33 -58.5(7) . . . . ?
C18 C13 C14 C15 0.9(9) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C20 C19 C24 C23 1.7(9) . . . . ?
C20 C21 C22 C23 2.8(9) . . . . ?
C20 C21 C22 C28 -177.5(5) . . . . ?
C21 C22 C23 C24 -2.6(9) . . . . ?
C21 C22 C28 C31 -113.7(6) . . . . ?
C21 C22 C28 C33 125.4(6) . . . . ?
C21 C22 C28 C34 6.2(8) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
C22 C28 C31 C25 -177.3(5) . . . . ?
C22 C28 C33 C27 179.0(5) . . . . ?
C22 C28 C34 C26 179.7(5) . . . . ?
C23 C22 C28 C31 66.0(7) . . . . ?
C23 C22 C28 C33 -54.9(7) . . . . ?
C23 C22 C28 C34 -174.2(5) . . . . ?
C24 C19 C20 C21 -1.4(9) . . . . ?
C25 C4 C5 C6 -173.8(5) . . . . ?
C26 C10 C11 C12 176.9(5) . . . . ?
C27 C16 C17 C18 -179.1(5) . . . . ?
C28 C22 C23 C24 177.7(5) . . . . ?
C29 C25 C30 C27 57.8(6) . . . . ?
C29 C25 C31 C28 -61.1(6) . . . . ?
C29 C26 C32 C27 -57.6(6) . . . . ?
C29 C26 C34 C28 58.6(6) . . . . ?
C30 C25 C29 C26 -57.4(6) . . . . ?
C30 C25 C31 C28 56.3(6) . . . . ?
C30 C27 C32 C26 57.1(6) . . . . ?
C30 C27 C33 C28 -57.9(6) . . . . ?
C31 C25 C29 C26 60.3(6) . . . . ?
C31 C25 C30 C27 -58.4(6) . . . . ?
C31 C28 C33 C27 58.1(6) . . . . ?
C31 C28 C34 C26 -59.3(6) . . . . ?
C32 C26 C29 C25 58.1(6) . . . . ?
C32 C26 C34 C28 -60.0(6) . . . . ?
C32 C27 C30 C25 -57.5(6) . . . . ?
C32 C27 C33 C28 59.5(6) . . . . ?
C33 C27 C30 C25 58.7(6) . . . . ?
C33 C27 C32 C26 -59.7(6) . . . . ?
C33 C28 C31 C25 -56.9(6) . . . . ?
C33 C28 C34 C26 59.7(6) . . . . ?
C34 C26 C29 C25 -59.9(6) . . . . ?
C34 C26 C32 C27 60.5(6) . . . . ?
C34 C28 C31 C25 60.8(6) . . . . ?
C34 C28 C33 C27 -59.7(6) . . . . ?
Br5 C35 C36 C37 177.4(4) . . . . ?
Br5 C35 C40 C39 -179.4(4) . . . . ?
Br6 C41 C42 C43 -177.5(4) . . . . ?
Br6 C41 C46 C45 176.3(4) . . . . ?
Br7 C47 C48 C49 -178.5(4) . . . . ?
Br7 C47 C52 C51 178.1(4) . . . . ?
Br8 C53 C54 C55 -179.5(4) . . . . ?
Br8 C53 C58 C57 179.6(4) . . . . ?
C35 C36 C37 C38 1.9(9) . . . . ?
C36 C35 C40 C39 -0.1(9) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C36 C37 C38 C59 -176.1(5) . . . . ?
C37 C38 C39 C40 -2.4(9) . . . . ?
C37 C38 C59 C63 65.4(6) . . . . ?
C37 C38 C59 C64 -54.3(7) . . . . ?
C37 C38 C59 C65 -175.9(5) . . . . ?
C38 C39 C40 C35 2.3(9) . . . . ?
C38 C59 C63 C60 -179.0(5) . . . . ?
C38 C59 C64 C61 176.1(4) . . . . ?
C38 C59 C65 C62 -176.8(5) . . . . ?
C39 C38 C59 C63 -110.6(6) . . . . ?
C39 C38 C59 C64 129.7(6) . . . . ?
C39 C38 C59 C65 8.1(8) . . . . ?
C40 C35 C36 C37 -2.0(9) . . . . ?
C41 C42 C43 C44 2.4(9) . . . . ?
C42 C41 C46 C45 -1.3(9) . . . . ?
C42 C43 C44 C45 -3.6(8) . . . . ?
C42 C43 C44 C60 171.0(5) . . . . ?
C43 C44 C45 C46 2.6(8) . . . . ?
C43 C44 C60 C63 -106.2(6) . . . . ?
C43 C44 C60 C66 11.8(7) . . . . ?
C43 C44 C60 C68 135.9(5) . . . . ?
C44 C45 C46 C41 -0.1(9) . . . . ?
C44 C60 C63 C59 179.3(5) . . . . ?
C44 C60 C66 C61 -176.0(4) . . . . ?
C44 C60 C68 C62 175.3(4) . . . . ?
C45 C44 C60 C63 68.2(6) . . . . ?
C45 C44 C60 C66 -173.8(5) . . . . ?
C45 C44 C60 C68 -49.8(7) . . . . ?
C46 C41 C42 C43 0.2(9) . . . . ?
C47 C48 C49 C50 0.4(9) . . . . ?
C48 C47 C52 C51 -2.4(9) . . . . ?
C48 C49 C50 C51 -2.4(9) . . . . ?
C48 C49 C50 C61 177.2(5) . . . . ?
C49 C50 C51 C52 1.9(9) . . . . ?
C49 C50 C61 C64 -132.0(6) . . . . ?
C49 C50 C61 C66 108.7(6) . . . . ?
C49 C50 C61 C67 -11.2(8) . . . . ?
C50 C51 C52 C47 0.4(9) . . . . ?
C50 C61 C64 C59 -178.1(4) . . . . ?
C50 C61 C66 C60 -179.9(4) . . . . ?
C50 C61 C67 C62 179.8(5) . . . . ?
C51 C50 C61 C64 47.6(7) . . . . ?
C51 C50 C61 C66 -71.7(7) . . . . ?
C51 C50 C61 C67 168.4(5) . . . . ?
C52 C47 C48 C49 2.1(9) . . . . ?
C53 C54 C55 C56 0.0(9) . . . . ?
C54 C53 C58 C57 0.5(9) . . . . ?
C54 C55 C56 C57 0.2(9) . . . . ?
C54 C55 C56 C62 175.6(5) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C55 C56 C62 C65 -57.9(7) . . . . ?
C55 C56 C62 C67 -177.8(5) . . . . ?
C55 C56 C62 C68 61.6(7) . . . . ?
C56 C57 C58 C53 -0.2(9) . . . . ?
C56 C62 C65 C59 179.0(5) . . . . ?
C56 C62 C67 C61 177.8(5) . . . . ?
C56 C62 C68 C60 -177.6(4) . . . . ?
C57 C56 C62 C65 117.2(6) . . . . ?
C57 C56 C62 C67 -2.7(8) . . . . ?
C57 C56 C62 C68 -123.4(6) . . . . ?
C58 C53 C54 C55 -0.4(9) . . . . ?
C59 C38 C39 C40 173.8(5) . . . . ?
C60 C44 C45 C46 -172.1(5) . . . . ?
C61 C50 C51 C52 -177.6(5) . . . . ?
C62 C56 C57 C58 -175.3(5) . . . . ?
C63 C59 C64 C61 57.3(6) . . . . ?
C63 C59 C65 C62 -58.5(6) . . . . ?
C63 C60 C66 C61 -58.5(6) . . . . ?
C63 C60 C68 C62 58.0(6) . . . . ?
C64 C59 C63 C60 -57.3(6) . . . . ?
C64 C59 C65 C62 59.1(6) . . . . ?
C64 C61 C66 C60 60.0(6) . . . . ?
C64 C61 C67 C62 -58.6(6) . . . . ?
C65 C59 C63 C60 59.7(6) . . . . ?
C65 C59 C64 C61 -59.9(6) . . . . ?
C65 C62 C67 C61 57.7(6) . . . . ?
C65 C62 C68 C60 -58.3(6) . . . . ?
C66 C60 C63 C59 57.4(6) . . . . ?
C66 C60 C68 C62 -57.9(6) . . . . ?
C66 C61 C64 C59 -58.8(6) . . . . ?
C66 C61 C67 C62 60.0(6) . . . . ?
C67 C61 C64 C59 59.7(6) . . . . ?
C67 C61 C66 C60 -58.5(6) . . . . ?
C67 C62 C65 C59 -58.1(6) . . . . ?
C67 C62 C68 C60 58.6(6) . . . . ?
C68 C60 C63 C59 -59.2(6) . . . . ?
C68 C60 C66 C61 57.6(6) . . . . ?
C68 C62 C65 C59 58.2(6) . . . . ?
C68 C62 C67 C61 -59.6(6) . . . . ?

_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 1.881
_oxdiff_exptl_absorpt_empirical_full_min 0.574
