# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060267'
loop_
_audit_author_name
_audit_author_address
'Xinrui Miao'
;South China University of Technology
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 Br4'
_chemical_formula_sum            'C50 H32 Br4 O0.50'
_chemical_formula_weight         960.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5007(2)
_cell_length_b                   14.1713(3)
_cell_length_c                   16.1575(4)
_cell_angle_alpha                71.393(2)
_cell_angle_beta                 77.081(2)
_cell_angle_gamma                75.587(2)
_cell_volume                     2179.59(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11341
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3350
_cell_measurement_theta_min      2.9610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22287
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.593
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  87.00   0.50    0.51    --    0.00  38.00  60.00  198
  2  ω    -31.00  -6.00   0.50    0.51    --    0.00 -57.00  60.00   50
  3  ω    -13.00  88.00   0.50    0.51    --    0.00  72.00 -90.00  202
  4  ω    -76.00 -51.00   0.50    0.51    --    0.00 -57.00  60.00   50
  5  ω    -47.00  18.00   0.50    2.03    --    5.00 -72.00-150.00  130
  6  ω     44.00  73.00   0.50    2.03    --    5.00  72.00  60.00   58
  7  ω     -1.00  40.00   0.50    2.03    --    5.00  72.00  60.00   82
  8  ω    -72.00 -30.00   0.50    2.03    --  -98.80  72.00   0.00   84
  9  ω   -107.00 -76.00   0.50    2.03    --  -98.80  72.00   0.00   62
 10  ω   -113.00 -39.00   0.50    2.03    --  -98.80  72.00 120.00  148
 11  ω   -110.00 -85.00   0.50    2.03    --  -98.80  72.00  90.00   50
 12  ω    -66.00 -20.00   0.50    2.03    --  -98.80  72.00  90.00   92
 13  ω   -188.00-156.00   0.50    2.03    --  -98.80 -72.00  30.00   64
 14  ω    -86.00 -38.00   0.50    2.03    --  -98.80  72.00  30.00   96
 15  ω   -104.00 -48.00   0.50    2.03    --  -98.80  72.00-120.00  112
 16  ω   -113.00 -77.00   0.50    2.03    --  -98.80  72.00 150.00   72
 17  ω    -69.00  -9.00   0.50    2.03    --  -98.80  19.00   0.00  120
 18  ω   -188.00-104.00   0.50    2.03    --  -98.80 -19.00 120.00  168
 19  ω    -98.00 -71.00   0.50    2.03    --  -98.80  19.00   0.00   54
 20  ω    -73.00 -47.00   0.50    2.03    --  -98.80  72.00 150.00   52
 21  ω   -102.00 -27.00   0.50    2.03    --  -98.80  72.00 -90.00  150
 22  ω   -104.00 -10.00   0.50    2.03    --  -98.80  72.00-150.00  188
 23  ω   -188.00 -86.00   0.50    2.03    --  -98.80 -19.00  60.00  204
 24  ω    -99.00 -27.00   0.50    2.03    --  -98.80  72.00 -60.00  144
 25  ω   -185.00-140.00   0.50    2.03    --  -98.80 -38.00  30.00   90
 26  ω   -119.00 -91.00   0.50    2.03    --  -98.80 -38.00  30.00   56
 27  ω   -113.00 -53.00   0.50    2.03    --  -98.80  72.00  60.00  120
 28  ω    -75.00 -50.00   0.50    2.03    --  -98.80  72.00 -30.00   50
 29  ω   -169.00 -98.00   0.50    2.03    --  -98.80 -19.00   0.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0686240000
_diffrn_orient_matrix_UB_12      -0.0250807000
_diffrn_orient_matrix_UB_13      -0.0873033000
_diffrn_orient_matrix_UB_21      -0.0274774000
_diffrn_orient_matrix_UB_22      -0.1086497000
_diffrn_orient_matrix_UB_23      0.0396298000
_diffrn_orient_matrix_UB_31      -0.1343933000
_diffrn_orient_matrix_UB_32      0.0350519000
_diffrn_orient_matrix_UB_33      -0.0344238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7180
_reflns_number_total             8403
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+1.0794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br01(0.5) Br02(0.5) Br03(0.5) Br04(0.5) Br1(0.5) Br0A(0.5)
 Br1A(0.5) Br2A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C01A(H01A), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01H(H01H), C01J(H01J)
;
_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 1.3914(3) -0.1245(2) 0.30970(16) 0.0431(4) Uani 0.5 1 d . . P B .
Br02 Br 0.5844(2) 0.67922(16) -0.15188(15) 0.0434(3) Uani 0.5 1 d . . P A .
Br03 Br 0.9428(4) 0.3110(3) 1.2037(3) 0.0486(4) Uani 0.5 1 d . . P C .
Br04 Br 0.0771(4) 1.1456(4) 0.7437(3) 0.0564(4) Uani 0.5 1 d . . P D .
C005 C 1.00830(19) 0.22883(15) 0.43483(13) 0.0246(4) Uani 1 1 d . . . . .
C006 C 0.84869(19) 0.38251(15) 0.51084(13) 0.0243(4) Uani 1 1 d . . . . .
C007 C 0.6660(2) 0.61860(15) 0.23097(14) 0.0264(4) Uani 1 1 d . . . . .
C008 C 0.3497(2) 0.87207(16) 0.64829(14) 0.0274(4) Uani 1 1 d . . . . .
C009 C 0.5659(2) 0.60877(15) 0.38302(14) 0.0261(4) Uani 1 1 d . . . . .
H009 H 0.489897 0.618146 0.424251 0.031 Uiso 1 1 calc R . . . .
C00A C 0.69567(19) 0.55043(15) 0.50731(13) 0.0246(4) Uani 1 1 d . . . . .
C00B C 0.79392(19) 0.33383(16) 0.46868(13) 0.0259(4) Uani 1 1 d . . . . .
H00B H 0.703543 0.352603 0.464927 0.031 Uiso 1 1 calc R . . . .
C00C C 0.9842(2) 0.35151(15) 0.51607(14) 0.0261(4) Uani 1 1 d . . . . .
H00C H 1.022567 0.380831 0.545903 0.031 Uiso 1 1 calc R . . . .
C00D C 0.68992(19) 0.57244(15) 0.41117(13) 0.0244(4) Uani 1 1 d . . . . .
C00E C 0.5541(2) 0.63102(15) 0.29522(14) 0.0266(4) Uani 1 1 d . . . . .
H00E H 0.470227 0.654733 0.278387 0.032 Uiso 1 1 calc R . . . .
C00F C 0.52894(19) 0.60980(15) 0.63061(13) 0.0259(4) Uani 1 1 d . . . . .
H00F H 0.531533 0.542733 0.664431 0.031 Uiso 1 1 calc R . . . .
C00G C 1.06228(19) 0.27794(15) 0.47761(13) 0.0252(4) Uani 1 1 d . . . . .
H00G H 1.153041 0.260525 0.480163 0.030 Uiso 1 1 calc R . . . .
C00H C 0.8719(2) 0.25776(16) 0.43215(14) 0.0271(4) Uani 1 1 d . . . . .
H00H H 0.832450 0.225580 0.405466 0.033 Uiso 1 1 calc R . . . .
C00I C 0.79042(18) 0.44365(16) 0.64590(13) 0.0248(4) Uani 1 1 d . . . . .
C00J C 0.77105(19) 0.46438(15) 0.55252(13) 0.0244(4) Uani 1 1 d . . . . .
C00K C 1.0961(2) 0.14786(15) 0.39669(13) 0.0256(4) Uani 1 1 d . . . . .
C00L C 0.60227(19) 0.73250(16) 0.49937(14) 0.0264(4) Uani 1 1 d . . . . .
H00L H 0.653611 0.748957 0.443745 0.032 Uiso 1 1 calc R . . . .
C00M C 0.60977(19) 0.63057(15) 0.54794(13) 0.0241(4) Uani 1 1 d . . . . .
C00N C 0.4451(2) 0.68650(15) 0.66342(13) 0.0262(4) Uani 1 1 d . . . . .
H00N H 0.392248 0.669995 0.718458 0.031 Uiso 1 1 calc R . . . .
C00O C 0.84054(19) 0.39616(17) 0.82179(14) 0.0290(4) Uani 1 1 d . . . . .
C00P C 0.5198(2) 0.80949(16) 0.53253(14) 0.0274(4) Uani 1 1 d . . . . .
H00P H 0.518318 0.876610 0.499145 0.033 Uiso 1 1 calc R . . . .
C00Q C 0.79179(19) 0.34590(16) 0.70370(14) 0.0270(4) Uani 1 1 d . . . . .
H00Q H 0.777659 0.295102 0.683848 0.032 Uiso 1 1 calc R . . . .
C00R C 0.43888(19) 0.78850(15) 0.61494(14) 0.0254(4) Uani 1 1 d . . . . .
C00S C 0.6480(2) 0.63740(17) 0.13820(14) 0.0305(4) Uani 1 1 d . . . . .
C00T C 0.8427(2) 0.49299(17) 0.76329(14) 0.0299(4) Uani 1 1 d . . . . .
H00T H 0.861618 0.542784 0.782181 0.036 Uiso 1 1 calc R . . . .
C00U C 0.8018(2) 0.56317(16) 0.34667(14) 0.0281(4) Uani 1 1 d . . . . .
H00U H 0.885905 0.541287 0.363335 0.034 Uiso 1 1 calc R . . . .
C00V C 0.8138(2) 0.32354(16) 0.78967(14) 0.0287(4) Uani 1 1 d . . . . .
H00V H 0.810664 0.258595 0.827121 0.034 Uiso 1 1 calc R . . . .
C00W C 0.7903(2) 0.58588(17) 0.25830(14) 0.0302(4) Uani 1 1 d . . . . .
H00W H 0.866658 0.579191 0.216704 0.036 Uiso 1 1 calc R . . . .
C00X C 1.2304(2) 0.15057(17) 0.36462(15) 0.0322(5) Uani 1 1 d . . . . .
H00X H 1.263311 0.206512 0.362765 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.3013(2) 0.96360(16) 0.58928(15) 0.0320(5) Uani 1 1 d . . . . .
H00Y H 0.322286 0.970493 0.528857 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.8172(2) 0.51633(16) 0.67782(14) 0.0277(4) Uani 1 1 d . . . . .
H00Z H 0.818004 0.581765 0.640852 0.033 Uiso 1 1 calc R . . . .
C010 C 0.8667(2) 0.37206(18) 0.91358(14) 0.0333(5) Uani 1 1 d . . . . .
C011 C 1.0496(2) 0.06487(17) 0.39499(16) 0.0332(5) Uani 1 1 d . . . . .
H011 H 0.959678 0.062607 0.413785 0.040 Uiso 1 1 calc R . . . .
C012 C 0.3125(2) 0.86412(18) 0.73842(15) 0.0346(5) Uani 1 1 d . . . . .
H012 H 0.340898 0.803282 0.779271 0.042 Uiso 1 1 calc R . . . .
C013 C 1.1337(2) -0.01468(18) 0.36598(17) 0.0388(5) Uani 1 1 d . . . . .
H013 H 1.100918 -0.069609 0.365328 0.047 Uiso 1 1 calc R . . . .
C014 C 0.5442(2) 0.6049(2) 0.12041(16) 0.0376(5) Uani 1 1 d . . . . .
H014 H 0.486674 0.572145 0.167339 0.045 Uiso 1 1 calc R . . . .
C015 C 1.3160(2) 0.07192(18) 0.33549(17) 0.0375(5) Uani 1 1 d . . . . .
H015 H 1.405270 0.074870 0.314433 0.045 Uiso 1 1 calc R . . . .
C016 C 1.2669(2) -0.01072(18) 0.33813(16) 0.0365(5) Uani 1 1 d . . . . .
C017 C 0.2230(2) 1.04419(17) 0.61863(17) 0.0378(5) Uani 1 1 d . . . . .
H017 H 0.191913 1.104694 0.578339 0.045 Uiso 1 1 calc R . . . .
C018 C 0.7318(2) 0.68647(19) 0.06676(16) 0.0398(5) Uani 1 1 d . . . . .
H018 H 0.801542 0.708809 0.076791 0.048 Uiso 1 1 calc R . . . .
C019 C 0.1914(2) 1.03415(19) 0.70796(18) 0.0409(5) Uani 1 1 d . . . . .
C01A C 0.5249(3) 0.6203(2) 0.03485(17) 0.0457(6) Uani 1 1 d . . . . .
H01A H 0.455330 0.598270 0.024084 0.055 Uiso 1 1 calc R . . . .
C01B C 0.6106(3) 0.6687(2) -0.03406(16) 0.0453(6) Uani 1 1 d . . . . .
C01C C 0.2345(3) 0.9443(2) 0.76854(17) 0.0441(6) Uani 1 1 d . . . . .
H01C H 0.211395 0.937777 0.828851 0.053 Uiso 1 1 calc R . . . .
C01D C 0.7128(3) 0.7027(2) -0.01980(17) 0.0478(6) Uani 1 1 d . . . . .
H01D H 0.768834 0.736263 -0.067256 0.057 Uiso 1 1 calc R . . . .
C01E C 0.9157(3) 0.3295(2) 1.08578(16) 0.0469(6) Uani 1 1 d . . . . .
C01F C 0.9117(3) 0.2735(2) 0.96237(17) 0.0481(6) Uani 1 1 d . . . . .
H01F H 0.926116 0.220620 0.936918 0.058 Uiso 1 1 calc R . . . .
C01G C 0.8485(3) 0.4483(2) 0.95457(18) 0.0533(7) Uani 1 1 d . . . . .
H01G H 0.819076 0.515126 0.923570 0.064 Uiso 1 1 calc R . . . .
C01H C 0.9354(3) 0.2521(2) 1.04799(19) 0.0585(8) Uani 1 1 d . . . . .
H01H H 0.964704 0.185492 1.079693 0.070 Uiso 1 1 calc R . . . .
C01J C 0.8727(3) 0.4279(3) 1.03963(19) 0.0585(8) Uani 1 1 d . . . . .
H01J H 0.859941 0.480275 1.065346 0.070 Uiso 1 1 calc R . . . .
Br1 Br 0.5933(3) 0.6957(2) -0.15214(17) 0.0964(9) Uani 0.5 1 d . . P A 1
Br0A Br 1.3800(3) -0.1195(2) 0.29800(18) 0.0692(7) Uani 0.5 1 d . . P B 1
Br1A Br 0.9657(4) 0.2892(3) 1.1997(3) 0.0673(8) Uani 0.5 1 d . . P C 1
Br2A Br 0.0990(4) 1.1489(4) 0.7494(3) 0.0796(10) Uani 0.5 1 d . . P D 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
Br01 C016 1.917(4) . ?
Br02 C01B 1.938(3) . ?
Br03 C01E 1.915(5) . ?
Br04 C019 1.896(5) . ?
C005 C00G 1.401(3) . ?
C005 C00H 1.395(3) . ?
C005 C00K 1.489(3) . ?
C006 C00B 1.394(3) . ?
C006 C00C 1.394(3) . ?
C006 C00J 1.499(3) . ?
C007 C00E 1.399(3) . ?
C007 C00S 1.484(3) . ?
C007 C00W 1.393(3) . ?
C008 C00R 1.483(3) . ?
C008 C00Y 1.396(3) . ?
C008 C012 1.396(3) . ?
C009 C00D 1.396(3) . ?
C009 C00E 1.379(3) . ?
C00A C00D 1.496(3) . ?
C00A C00J 1.363(3) . ?
C00A C00M 1.495(3) . ?
C00B C00H 1.390(3) . ?
C00C C00G 1.380(3) . ?
C00D C00U 1.395(3) . ?
C00F C00M 1.399(3) . ?
C00F C00N 1.386(3) . ?
C00I C00J 1.493(3) . ?
C00I C00Q 1.401(3) . ?
C00I C00Z 1.398(3) . ?
C00K C00X 1.396(3) . ?
C00K C011 1.391(3) . ?
C00L C00M 1.399(3) . ?
C00L C00P 1.387(3) . ?
C00N C00R 1.400(3) . ?
C00O C00T 1.398(3) . ?
C00O C00V 1.399(3) . ?
C00O C010 1.485(3) . ?
C00P C00R 1.397(3) . ?
C00Q C00V 1.382(3) . ?
C00S C014 1.399(3) . ?
C00S C018 1.389(3) . ?
C00T C00Z 1.385(3) . ?
C00U C00W 1.386(3) . ?
C00X C015 1.385(3) . ?
C00Y C017 1.382(3) . ?
C010 C01F 1.390(4) . ?
C010 C01G 1.392(4) . ?
C011 C013 1.388(3) . ?
C012 C01C 1.382(3) . ?
C013 C016 1.380(3) . ?
C014 C01A 1.382(3) . ?
C015 C016 1.377(3) . ?
C016 Br0A 1.894(4) . ?
C017 C019 1.375(4) . ?
C018 C01D 1.395(3) . ?
C019 C01C 1.378(4) . ?
C019 Br2A 1.911(5) . ?
C01A C01B 1.376(4) . ?
C01B C01D 1.370(4) . ?
C01B Br1 1.864(3) . ?
C01E C01H 1.370(4) . ?
C01E C01J 1.370(4) . ?
C01E Br1A 1.899(5) . ?
C01F C01H 1.385(4) . ?
C01G C01J 1.379(4) . ?

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
C00G C005 C00K 119.60(17) . . ?
C00H C005 C00G 117.19(18) . . ?
C00H C005 C00K 123.19(18) . . ?
C00B C006 C00C 117.76(18) . . ?
C00B C006 C00J 124.36(17) . . ?
C00C C006 C00J 117.86(18) . . ?
C00E C007 C00S 119.40(18) . . ?
C00W C007 C00E 117.71(19) . . ?
C00W C007 C00S 122.87(18) . . ?
C00Y C008 C00R 120.39(19) . . ?
C012 C008 C00R 122.33(19) . . ?
C012 C008 C00Y 117.3(2) . . ?
C00E C009 C00D 121.22(18) . . ?
C00J C00A C00D 122.35(18) . . ?
C00J C00A C00M 124.15(18) . . ?
C00M C00A C00D 113.49(17) . . ?
C00H C00B C006 121.21(18) . . ?
C00G C00C C006 120.94(19) . . ?
C009 C00D C00A 118.45(17) . . ?
C00U C00D C009 117.48(18) . . ?
C00U C00D C00A 124.01(18) . . ?
C009 C00E C007 121.25(19) . . ?
C00N C00F C00M 121.74(19) . . ?
C00C C00G C005 121.69(18) . . ?
C00B C00H C005 121.15(19) . . ?
C00Q C00I C00J 119.84(18) . . ?
C00Z C00I C00J 122.80(19) . . ?
C00Z C00I C00Q 117.20(19) . . ?
C00A C00J C006 122.51(18) . . ?
C00A C00J C00I 124.30(18) . . ?
C00I C00J C006 113.13(17) . . ?
C00X C00K C005 120.74(18) . . ?
C011 C00K C005 121.73(19) . . ?
C011 C00K C00X 117.47(19) . . ?
C00P C00L C00M 121.29(19) . . ?
C00F C00M C00A 123.77(18) . . ?
C00L C00M C00A 119.03(18) . . ?
C00L C00M C00F 117.09(18) . . ?
C00F C00N C00R 120.97(19) . . ?
C00T C00O C00V 117.05(19) . . ?
C00T C00O C010 121.1(2) . . ?
C00V C00O C010 121.9(2) . . ?
C00L C00P C00R 121.48(19) . . ?
C00V C00Q C00I 121.22(19) . . ?
C00N C00R C008 122.10(19) . . ?
C00P C00R C008 120.48(19) . . ?
C00P C00R C00N 117.41(18) . . ?
C014 C00S C007 120.0(2) . . ?
C018 C00S C007 122.2(2) . . ?
C018 C00S C014 117.8(2) . . ?
C00Z C00T C00O 121.4(2) . . ?
C00W C00U C00D 121.41(19) . . ?
C00Q C00V C00O 121.6(2) . . ?
C00U C00W C007 120.87(19) . . ?
C015 C00X C00K 121.5(2) . . ?
C017 C00Y C008 121.5(2) . . ?
C00T C00Z C00I 121.4(2) . . ?
C01F C010 C00O 122.2(2) . . ?
C01F C010 C01G 116.8(2) . . ?
C01G C010 C00O 121.1(2) . . ?
C013 C011 C00K 121.8(2) . . ?
C01C C012 C008 121.7(2) . . ?
C016 C013 C011 118.8(2) . . ?
C01A C014 C00S 121.7(2) . . ?
C016 C015 C00X 119.1(2) . . ?
C013 C016 Br01 120.7(2) . . ?
C013 C016 Br0A 118.2(2) . . ?
C015 C016 Br01 117.9(2) . . ?
C015 C016 C013 121.2(2) . . ?
C015 C016 Br0A 120.5(2) . . ?
Br0A C016 Br01 6.85(12) . . ?
C019 C017 C00Y 119.4(2) . . ?
C00S C018 C01D 121.0(2) . . ?
Br04 C019 Br2A 8.6(2) . . ?
C017 C019 Br04 117.1(2) . . ?
C017 C019 C01C 121.0(2) . . ?
C017 C019 Br2A 120.0(2) . . ?
C01C C019 Br04 121.8(2) . . ?
C01C C019 Br2A 118.9(2) . . ?
C01B C01A C014 118.7(2) . . ?
C01A C01B Br02 116.2(2) . . ?
C01A C01B Br1 122.7(2) . . ?
C01D C01B Br02 122.0(2) . . ?
C01D C01B C01A 121.7(2) . . ?
C01D C01B Br1 115.6(2) . . ?
Br1 C01B Br02 7.88(13) . . ?
C019 C01C C012 119.1(2) . . ?
C01B C01D C018 119.2(2) . . ?
C01H C01E Br03 124.2(2) . . ?
C01H C01E Br1A 114.5(2) . . ?
C01J C01E Br03 115.2(2) . . ?
C01J C01E C01H 120.6(2) . . ?
C01J C01E Br1A 124.7(2) . . ?
Br1A C01E Br03 10.70(17) . . ?
C01H C01F C010 121.5(3) . . ?
C01J C01G C010 122.2(3) . . ?
C01E C01H C01F 119.7(3) . . ?
C01E C01J C01G 119.2(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.527 0.000 0.000 336.2 79.4 ?

_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2060352'
loop_
_audit_author_name
_audit_author_address
'Xinrui Miao'
;South China University of Technology
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 Br4'
_chemical_formula_sum            'C50 H32 Br4'
_chemical_formula_weight         952.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8896(2)
_cell_length_b                   16.4344(3)
_cell_length_c                   24.9108(4)
_cell_angle_alpha                95.290(2)
_cell_angle_beta                 101.814(2)
_cell_angle_gamma                103.211(2)
_cell_volume                     4202.78(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22209
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1110
_cell_measurement_theta_min      2.8040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42286
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  12.00   0.50    0.50    --    0.00 -57.00 120.00  142
  2  ω    -13.00  88.00   0.50    0.50    --    0.00  72.00  90.00  202
  3  ω    -89.00  13.00   0.50    0.50    --    0.00 -72.00-120.00  204
  4  ω    -76.00 -37.00   0.50    0.50    --    0.00 -19.00-150.00   78
  5  ω    -54.00  13.00   0.50    0.50    --    0.00 -19.00 -90.00  134
  6  ω    -56.00 -30.00   0.50    0.50    --    5.00 -72.00  30.00   52
  7  ω   -112.00 -28.00   0.50    0.50    --  -98.80  72.00 -60.00  168
  8  ω   -108.00 -15.00   0.50    0.50    --  -98.80  72.00 120.00  186
  9  ω    -40.00 -15.00   0.50    0.50    --  -98.80  72.00  30.00   50
 10  ω   -113.00 -24.00   0.50    0.50    --  -98.80  72.00   0.00  178
 11  ω    -94.00 -34.00   0.50    0.50    --  -98.80  72.00 -90.00  120
 12  ω    -94.00 -58.00   0.50    0.50    --  -98.80  72.00  60.00   72
 13  ω   -105.00 -43.00   0.50    0.50    --  -98.80  72.00-120.00  124
 14  ω    -78.00  -9.00   0.50    0.50    --  -98.80  57.00  60.00  138
 15  ω   -105.00 -17.00   0.50    0.50    --  -98.80  19.00 -90.00  176
 16  ω    -51.00 -24.00   0.50    0.50    --  -98.80  72.00  90.00   54
 17  ω   -112.00 -56.00   0.50    0.50    --  -98.80  72.00  90.00  112
 18  ω    -78.00 -52.00   0.50    0.50    --  -98.80  72.00-180.00   52
 19  ω   -110.00 -84.00   0.50    0.50    --  -98.80  72.00-180.00   52
 20  ω   -111.00 -12.00   0.50    0.50    --  -98.80  19.00   0.00  198
 21  ω   -101.00 -76.00   0.50    0.50    --  -98.80  72.00 150.00   50
 22  ω    -65.00 -29.00   0.50    0.50    --  -98.80  72.00 150.00   72
 23  ω    -79.00 -10.00   0.50    0.50    --  -98.80  57.00   0.00  138
 24  ω   -101.00 -26.00   0.50    0.50    --  -98.80  72.00-150.00  150
 25  ω   -108.00 -83.00   0.50    0.50    --  -98.80  72.00  30.00   50
 26  ω   -188.00 -10.00   0.50    0.50    --  -98.80   0.00  60.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074191000
_diffrn_orient_matrix_UB_12      0.0781240000
_diffrn_orient_matrix_UB_13      -0.0301279000
_diffrn_orient_matrix_UB_21      0.1385902000
_diffrn_orient_matrix_UB_22      -0.0007340000
_diffrn_orient_matrix_UB_23      -0.0047657000
_diffrn_orient_matrix_UB_31      -0.0553739000
_diffrn_orient_matrix_UB_32      -0.0580441000
_diffrn_orient_matrix_UB_33      -0.0561094000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13205
_reflns_number_total             14712
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.046
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.073
_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)+(0.0973P)²+10.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C02D) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02W) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C027) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02I) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C00A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(C02N)=Sof(C031)=Sof(H031)=Sof(C02Z)=Sof(H02Z)=Sof(C02T)=Sof(H02T)=
 Sof(C02W)=Sof(H02W)=Sof(C02D)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C11)=FVAR(1)
 Sof(Br05)=Sof(C2)=Sof(C3)=Sof(C2AA)=Sof(H5AA)=Sof(C0AA)=Sof(H6AA)=Sof(C3AA)=
 Sof(H7AA)=Sof(C1AA)=Sof(H8AA)=1-FVAR(2)
 Sof(C027)=Sof(HT)=Sof(C00B)=Sof(C030)=Sof(C02Y)=Sof(HU)=Sof(C02M)=Sof(HV)=
 Sof(C02I)=Sof(HW)=Sof(Br0A)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C00D(H), C00G(HA), C00I(HB), C00K(HC), C00L(H00L), C00N(HD), C00S(H00S),
 C00V(HE), C00X(H00X), C00Y(HF), C00Z(HG), C010(HH), C011(H011), C012(HI),
 C013(H013), C014(H014), C015(HJ), C016(H016), C018(H018), C01B(HK), C01G(HL),
 C01H(HM), C01J(HN), C01M(H01M), C01N(H01N), C01O(HO), C01P(HP), C01Q(H01Q),
 C01R(H01R), C01S(HQ), C01T(H01T), C01U(H01U), C01W(H01W), C01Y(H01Y), C022(HR),
  C024(HS), C025(H025), C02O(H02O), C02X(H02X), C02V(H02V), C00A(H00A),
 C027(HT), C02Y(HU), C02M(HV), C02I(HW), C028(H028), C029(HX), C02B(HY),
 C02C(HZ), C02E(H0AA), C02F(H1AA), C02G(H02G), C02H(H2AA), C02J(H02J),
 C02K(H02K), C02L(H02L), C031(H031), C02Z(H02Z), C02T(H02T), C02W(H02W),
 C02P(H02P), C02Q(H3AA), C02S(H02S), C02U(H4AA), C4(H4), C5(H5), C7(H7), C8(H8),
  C2AA(H5AA), C0AA(H6AA), C3AA(H7AA), C1AA(H8AA)
4.b Fitted hexagon refined as free rotating group:
 C026(C02R,C02O,C02X,C02V,C00A), C027(C00B,C030,C02Y,C02M,C02I), C02N(C031,
 C02Z,C02T,C02W,C02D)
;
_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 0.51048(5) 0.94292(3) 0.63771(2) 0.03897(14) Uani 1 1 d . . . . .
Br02 Br 0.09068(5) 0.91943(3) 0.13204(2) 0.04308(14) Uani 1 1 d . . . . .
Br03 Br 0.00840(5) 0.56101(3) -0.13686(2) 0.04557(15) Uani 1 1 d . . . . .
Br04 Br -0.02853(6) 1.39317(3) 0.46485(2) 0.04730(15) Uani 1 1 d . . . . .
Br05 Br 0.16315(8) 0.56977(4) 0.40015(3) 0.0559(3) Uani 0.877(2) 1 d . . P A 2
Br06 Br 0.88089(6) 0.62109(4) 0.30412(3) 0.0387(3) Uani 0.719(3) 1 d . . . B 1
Br07 Br 0.39180(7) 0.93409(4) 0.06857(4) 0.0775(2) Uani 1 1 d . . . . .
Br08 Br 0.38134(7) 0.12899(6) 0.19347(4) 0.0941(3) Uani 1 1 d . . . . .
C00C C 0.0747(4) 1.1051(2) 0.41250(15) 0.0256(8) Uani 1 1 d . . . . .
C00D C 0.0218(4) 0.9830(3) 0.24900(16) 0.0284(8) Uani 1 1 d . . . . .
H H 0.038885 1.021489 0.224659 0.034 Uiso 1 1 calc R . . . .
C00E C 0.3779(3) 0.5323(2) 0.09766(16) 0.0246(8) Uani 1 1 d . . . . .
C00F C 0.1824(4) 0.8958(2) 0.42345(16) 0.0263(8) Uani 1 1 d . . . . .
C00G C 0.2329(4) 0.8447(2) 0.39059(17) 0.0276(8) Uani 1 1 d . . . . .
HA H 0.236616 0.855853 0.354942 0.033 Uiso 1 1 calc R . . . .
C00H C 0.3330(3) 0.6043(2) 0.07454(16) 0.0249(8) Uani 1 1 d . . . . .
C00I C 0.1866(4) 1.0966(2) 0.53342(17) 0.0280(8) Uani 1 1 d . . . . .
HB H 0.104659 1.106788 0.527039 0.034 Uiso 1 1 calc R . . . .
C00J C 0.1020(4) 0.4011(2) -0.09454(16) 0.0247(8) Uani 1 1 d . . . . .
C00K C 0.2622(4) 1.1110(2) 0.58709(16) 0.0272(8) Uani 1 1 d . . . . .
HC H 0.230000 1.130131 0.616310 0.033 Uiso 1 1 calc R . . . .
C00L C 0.2842(4) 0.6580(2) 0.10646(16) 0.0263(8) Uani 1 1 d . . . . .
H00L H 0.280663 0.649098 0.142510 0.032 Uiso 1 1 calc R . . . .
C00M C 0.0628(4) 0.9475(2) 0.34195(16) 0.0258(8) Uani 1 1 d . . . . .
C00N C 0.2780(4) 0.7775(3) 0.40989(18) 0.0303(9) Uani 1 1 d . . . . .
HD H 0.311255 0.744481 0.387130 0.036 Uiso 1 1 calc R . . . .
C00O C 0.2318(4) 1.0674(2) 0.48920(16) 0.0256(8) Uani 1 1 d . . . . .
C00P C 0.4224(4) 0.3892(3) 0.08711(16) 0.0266(8) Uani 1 1 d . . . . .
C00Q C 0.4455(4) 0.5509(2) 0.15728(16) 0.0257(8) Uani 1 1 d . . . . .
C00R C 0.1325(4) 0.9666(2) 0.40137(16) 0.0247(8) Uani 1 1 d . . . . .
C00S C 0.2263(4) 0.3895(3) -0.08774(17) 0.0300(8) Uani 1 1 d . . . . .
H00S H 0.254237 0.371401 -0.118572 0.036 Uiso 1 1 calc R . . . .
C00T C 0.1469(4) 1.0424(2) 0.43205(16) 0.0254(8) Uani 1 1 d . . . . .
C00U C 0.2698(4) 0.4322(2) 0.01093(16) 0.0245(8) Uani 1 1 d . . . . .
C00V C -0.0916(4) 0.8494(3) 0.26706(17) 0.0287(8) Uani 1 1 d . . . . .
HE H -0.151456 0.797370 0.254826 0.034 Uiso 1 1 calc R . . . .
C00W C 0.3866(4) 1.0970(2) 0.59781(16) 0.0250(8) Uani 1 1 d . . . . .
C00X C 0.5451(4) 0.6249(2) 0.17657(17) 0.0280(8) Uani 1 1 d . . . . .
H00X H 0.568014 0.661787 0.152013 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.1742(4) 0.8755(2) 0.47645(17) 0.0288(8) Uani 1 1 d . . . . .
HF H 0.137426 0.906940 0.498647 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.0862(4) 1.0033(2) 0.30393(17) 0.0289(8) Uani 1 1 d . . . . .
HG H 0.146603 1.055144 0.316025 0.035 Uiso 1 1 calc R . . . .
C010 C -0.0270(4) 0.8696(2) 0.32214(16) 0.0273(8) Uani 1 1 d . . . . .
HH H -0.043396 0.830880 0.346398 0.033 Uiso 1 1 calc R . . . .
C011 C 0.3521(4) 0.3041(3) 0.07521(18) 0.0322(9) Uani 1 1 d . . . . .
H011 H 0.266914 0.289960 0.054403 0.039 Uiso 1 1 calc R . . . .
C012 C -0.0576(4) 1.0821(2) 0.38961(16) 0.0280(8) Uani 1 1 d . . . . .
HI H -0.102648 1.025695 0.385548 0.034 Uiso 1 1 calc R . . . .
C013 C 0.2406(4) 0.7247(3) 0.08526(18) 0.0303(8) Uani 1 1 d . . . . .
H013 H 0.209252 0.759818 0.107501 0.036 Uiso 1 1 calc R . . . .
C014 C 0.3409(4) 0.6222(3) 0.02138(16) 0.0285(8) Uani 1 1 d . . . . .
H014 H 0.376328 0.588962 -0.000245 0.034 Uiso 1 1 calc R . . . .
C015 C 0.1398(4) 1.1908(3) 0.41813(18) 0.0332(9) Uani 1 1 d . . . . .
HJ H 0.228424 1.208312 0.433764 0.040 Uiso 1 1 calc R . . . .
C016 C 0.1421(4) 0.4391(2) 0.00422(16) 0.0258(8) Uani 1 1 d . . . . .
H016 H 0.112130 0.453826 0.035191 0.031 Uiso 1 1 calc R . . . .
C017 C 0.2434(4) 0.7396(3) 0.03134(19) 0.0348(9) Uani 1 1 d . . . . .
C018 C 0.4105(4) 0.4996(3) 0.19613(17) 0.0318(9) Uani 1 1 d . . . . .
H018 H 0.343186 0.450919 0.184346 0.038 Uiso 1 1 calc R . . . .
C019 C 0.4651(4) 1.1092(2) 0.65572(16) 0.0255(8) Uani 1 1 d . . . . .
C01A C 0.2735(4) 0.7596(3) 0.46318(19) 0.0340(9) Uani 1 1 d . . . . .
C01B C 0.0728(4) 1.2495(3) 0.40055(18) 0.0341(9) Uani 1 1 d . . . . .
HK H 0.117930 1.305785 0.403793 0.041 Uiso 1 1 calc R . . . .
C01C C -0.0689(4) 0.9057(3) 0.22929(16) 0.0275(8) Uani 1 1 d . . . . .
C01D C 0.5967(4) 0.1925(3) 0.14604(18) 0.0341(9) Uani 1 1 d . . . . .
C01E C 0.3593(4) 0.4556(2) 0.06720(16) 0.0259(8) Uani 1 1 d . . . . .
C01F C -0.1459(4) 0.8801(3) 0.17072(17) 0.0300(8) Uani 1 1 d . . . . .
C01G C 0.6043(4) 1.0664(3) 0.73184(18) 0.0347(9) Uani 1 1 d . . . . .
HL H 0.647823 1.027228 0.745279 0.042 Uiso 1 1 calc R . . . .
C01H C 0.4784(4) 1.1840(3) 0.69077(17) 0.0331(9) Uani 1 1 d . . . . .
HM H 0.437584 1.224359 0.677352 0.040 Uiso 1 1 calc R . . . .
C01I C 0.5288(4) 1.0507(3) 0.67815(17) 0.0284(8) Uani 1 1 d . . . . .
C01J C 0.3591(4) 1.0594(3) 0.49937(16) 0.0280(8) Uani 1 1 d . . . . .
HN H 0.393169 1.044286 0.469750 0.034 Uiso 1 1 calc R . . . .
C01K C 0.5349(4) 0.2586(3) 0.12511(17) 0.0301(8) Uani 1 1 d . . . . .
C01L C 0.0148(4) 0.3863(3) -0.15096(16) 0.0280(8) Uani 1 1 d . . . . .
C01M C 0.2976(5) 0.6879(3) 0.00016(18) 0.0352(9) Uani 1 1 d . . . . .
H01M H 0.304360 0.698056 -0.035359 0.042 Uiso 1 1 calc R . . . .
C01N C 0.5520(4) 0.4067(3) 0.11625(17) 0.0298(8) Uani 1 1 d . . . . .
H01N H 0.602622 0.462099 0.123170 0.036 Uiso 1 1 calc R . . . .
C01O C 0.4355(4) 1.0737(2) 0.55267(16) 0.0274(8) Uani 1 1 d . . . . .
HO H 0.519889 1.067742 0.558531 0.033 Uiso 1 1 calc R . . . .
C01P C -0.1245(4) 1.1410(3) 0.37261(16) 0.0297(8) Uani 1 1 d . . . . .
HP H -0.213256 1.123467 0.357273 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.6062(4) 0.3433(3) 0.13497(17) 0.0304(8) Uani 1 1 d . . . . .
H01Q H 0.692301 0.357126 0.154640 0.036 Uiso 1 1 calc R . . . .
C01R C 0.4076(4) 0.2404(3) 0.09403(19) 0.0367(10) Uani 1 1 d . . . . .
H01R H 0.358537 0.184571 0.085642 0.044 Uiso 1 1 calc R . . . .
C01S C 0.2201(4) 0.8096(3) 0.49585(18) 0.0334(9) Uani 1 1 d . . . . .
HQ H 0.215552 0.798086 0.531353 0.040 Uiso 1 1 calc R . . . .
C01T C 0.3094(4) 0.4043(3) -0.03570(17) 0.0294(8) Uani 1 1 d . . . . .
H01T H 0.392010 0.395701 -0.031865 0.035 Uiso 1 1 calc R . . . .
C01U C 0.0597(4) 0.4242(2) -0.04790(16) 0.0265(8) Uani 1 1 d . . . . .
H01U H -0.024663 0.429769 -0.051692 0.032 Uiso 1 1 calc R . . . .
C01V C -0.0603(4) 1.2263(3) 0.37820(16) 0.0297(8) Uani 1 1 d . . . . .
C01W C 0.4725(5) 0.5191(3) 0.25129(18) 0.0363(10) Uani 1 1 d . . . . .
H01W H 0.445658 0.484193 0.276252 0.044 Uiso 1 1 calc R . . . .
C01X C -0.0380(4) 0.4482(3) -0.17473(17) 0.0327(9) Uani 1 1 d . . . . .
C01Y C 0.6097(4) 0.6436(3) 0.23197(18) 0.0334(9) Uani 1 1 d . . . . .
H01Y H 0.677091 0.692262 0.243912 0.040 Uiso 1 1 calc R . . . .
C01Z C -0.1281(5) 1.3636(3) 0.39094(19) 0.0382(10) Uani 1 1 d . . . . .
C020 C -0.0923(4) 0.8815(3) 0.12485(18) 0.0344(9) Uani 1 1 d . . . . .
C021 C -0.1353(4) 1.2873(3) 0.35917(19) 0.0364(10) Uani 1 1 d . . . . .
C022 C -0.2804(4) 0.8484(3) 0.16104(18) 0.0357(10) Uani 1 1 d . . . . .
HR H -0.319465 0.846623 0.190942 0.043 Uiso 1 1 calc R . . . .
C023 C 0.5757(4) 0.5909(3) 0.27017(18) 0.0342(9) Uani 1 1 d . . . . .
C024 C 0.5516(5) 1.1993(3) 0.74542(18) 0.0404(10) Uani 1 1 d . . . . .
HS H 0.557656 1.248799 0.768261 0.048 Uiso 1 1 calc R . . . .
C025 C -0.0182(4) 0.3066(3) -0.18253(18) 0.0368(10) Uani 1 1 d . . . . .
H025 H 0.017221 0.264356 -0.168502 0.044 Uiso 1 1 calc R . . . .
C026 C 0.1689(3) 0.79838(17) 0.00145(12) 0.0473(12) Uani 1 1 d . . . . .
C02R C 0.2282(3) 0.88433(18) 0.01482(13) 0.0503(12) Uani 1 1 d G . . . .
C02O C 0.1687(3) 0.94226(14) -0.00988(15) 0.0539(13) Uani 1 1 d G . . . .
H02O H 0.208422 0.999772 -0.000932 0.065 Uiso 1 1 calc R . . . .
C02X C 0.0498(3) 0.91423(18) -0.04795(15) 0.0578(15) Uani 1 1 d G . . . .
H02X H 0.009967 0.952990 -0.064473 0.069 Uiso 1 1 calc R . . . .
C02V C -0.0096(3) 0.8283(2) -0.06132(13) 0.0585(14) Uani 1 1 d G . . . .
H02V H -0.089114 0.809522 -0.086789 0.070 Uiso 1 1 calc R . . . .
C00A C 0.0500(3) 0.77035(14) -0.03662(12) 0.0231(7) Uani 1 1 d G U . . .
H00A H 0.010259 0.712835 -0.045563 0.028 Uiso 1 1 calc R . . . .
C027 C 0.230(2) 0.5860(13) 0.4171(7) 0.006(5) Uani 0.123(2) 1 d . U P A 1
HT H 0.180139 0.591029 0.383036 0.008 Uiso 0.123(2) 1 calc R . P A 1
C00B C 0.285(2) 0.6566(11) 0.4573(9) 0.043(10) Uani 0.123(2) 1 d G . P A 1
C030 C 0.359(2) 0.6491(15) 0.5081(9) 0.034(7) Uani 0.123(2) 1 d G U P A 1
C02Y C 0.379(3) 0.5708(19) 0.5188(9) 0.046(13) Uani 0.123(2) 1 d G U P A 1
HU H 0.428533 0.565774 0.552821 0.055 Uiso 0.123(2) 1 calc R . P A 1
C02M C 0.324(3) 0.5002(14) 0.4786(11) 0.043(9) Uani 0.123(2) 1 d G U P A 1
HV H 0.336706 0.447835 0.485731 0.052 Uiso 0.123(2) 1 calc R . P A 1
C02I C 0.249(3) 0.5077(11) 0.4277(9) 0.069(12) Uani 0.123(2) 1 d G U P A 1
HW H 0.212508 0.460461 0.400838 0.083 Uiso 0.123(2) 1 calc R . P A 1
C028 C -0.1222(5) 0.4312(4) -0.2263(2) 0.0476(12) Uani 1 1 d . . . . .
H028 H -0.155797 0.473589 -0.241161 0.057 Uiso 1 1 calc R . . . .
C029 C -0.1675(5) 0.8530(3) 0.07122(19) 0.0453(12) Uani 1 1 d . . . . .
HX H -0.129297 0.854617 0.041053 0.054 Uiso 1 1 calc R . . . .
C02A C 0.5428(5) 0.1318(3) 0.1753(2) 0.0437(11) Uani 1 1 d . . . . .
C02B C -0.3568(5) 0.8197(3) 0.1079(2) 0.0459(12) Uani 1 1 d . . . . .
HY H -0.446027 0.798929 0.102231 0.055 Uiso 1 1 calc R . . . .
C02C C 0.6145(5) 1.1407(3) 0.76522(18) 0.0412(11) Uani 1 1 d . . . . .
HZ H 0.664363 1.151125 0.801396 0.049 Uiso 1 1 calc R . . . .
C02E C -0.2003(6) 1.4196(3) 0.3716(3) 0.0542(13) Uani 1 1 d . . . . .
H0AA H -0.192591 1.470485 0.393317 0.065 Uiso 1 1 calc R . . . .
C02F C -0.2996(6) 0.8223(3) 0.0636(2) 0.0491(13) Uani 1 1 d . . . . .
H1AA H -0.350806 0.802974 0.027988 0.059 Uiso 1 1 calc R . . . .
C02G C 0.7270(6) 0.0728(3) 0.1860(3) 0.0565(14) Uani 1 1 d . . . . .
H02G H 0.770096 0.033338 0.199191 0.068 Uiso 1 1 calc R . . . .
C02H C -0.2218(5) 1.2681(3) 0.3073(2) 0.0475(12) Uani 1 1 d . . . . .
H2AA H -0.231774 1.217105 0.285310 0.057 Uiso 1 1 calc R . . . .
C02J C 0.7186(6) 0.1900(4) 0.1372(2) 0.0528(13) Uani 1 1 d . . . . .
H02J H 0.758218 0.229129 0.117355 0.063 Uiso 1 1 calc R . . . .
C02K C 0.6053(5) 0.0726(3) 0.1956(3) 0.0575(15) Uani 1 1 d . . . . .
H02K H 0.566523 0.033145 0.215543 0.069 Uiso 1 1 calc R . . . .
C02L C -0.1032(5) 0.2888(4) -0.2347(2) 0.0501(13) Uani 1 1 d . . . . .
H02L H -0.123834 0.235249 -0.255123 0.060 Uiso 1 1 calc R . . . .
C02N C 0.6295(13) 0.6253(9) 0.3696(7) 0.028(5) Uani 0.224(11) 1 d . U P C 2
C031 C 0.7109(17) 0.6563(10) 0.4217(6) 0.027(5) Uani 0.224(11) 1 d G U P C 2
H031 H 0.676044 0.660602 0.452659 0.032 Uiso 0.224(11) 1 calc R . P C 2
C02Z C 0.8444(16) 0.6809(11) 0.4276(5) 0.050(10) Uani 0.224(11) 1 d G U P C 2
H02Z H 0.898907 0.701615 0.462506 0.060 Uiso 0.224(11) 1 calc R . P C 2
C02T C 0.8965(12) 0.6745(10) 0.3814(6) 0.046(6) Uani 0.224(11) 1 d G U P C 2
H02T H 0.985884 0.690923 0.385340 0.055 Uiso 0.224(11) 1 calc R . P C 2
C02W C 0.8151(14) 0.6435(9) 0.3293(5) 0.025(4) Uani 0.224(11) 1 d G U P C 2
H02W H 0.849998 0.639218 0.298326 0.030 Uiso 0.224(11) 1 calc R . P C 2
C02D C 0.6816(13) 0.6189(10) 0.3234(5) 0.033(7) Uani 0.224(11) 1 d G U P C 2
C02P C 0.7820(6) 0.1315(4) 0.1570(3) 0.0629(16) Uani 1 1 d . . . . .
H02P H 0.863281 0.132115 0.150485 0.075 Uiso 1 1 calc R . . . .
C02Q C -0.2830(6) 1.3981(4) 0.3197(3) 0.0618(16) Uani 1 1 d . . . . .
H3AA H -0.331880 1.434649 0.306413 0.074 Uiso 1 1 calc R . . . .
C02S C -0.1563(5) 0.3507(4) -0.2560(2) 0.0540(14) Uani 1 1 d . . . . .
H02S H -0.215181 0.338408 -0.290225 0.065 Uiso 1 1 calc R . . . .
C02U C -0.2938(6) 1.3240(4) 0.2879(2) 0.0598(15) Uani 1 1 d . . . . .
H4AA H -0.349543 1.310328 0.252902 0.072 Uiso 1 1 calc R . . . .
Br1 Br 0.4438(2) 0.59531(12) 0.36476(7) 0.0477(8) Uani 0.289(3) 1 d . . . C 2
C4 C 0.7526(8) 0.6711(5) 0.4442(3) 0.046(2) Uani 0.776(11) 1 d . . P B 1
H4 H 0.791417 0.691429 0.481332 0.056 Uiso 0.776(11) 1 calc R . P C 1
C5 C 0.6216(9) 0.6501(4) 0.4269(3) 0.048(2) Uani 0.776(11) 1 d . . P B 1
H5 H 0.571485 0.654892 0.452564 0.057 Uiso 0.776(11) 1 calc R . P C 1
C7 C 0.8284(8) 0.6625(5) 0.4074(4) 0.049(2) Uani 0.776(11) 1 d . . P B 1
H7 H 0.918156 0.675125 0.419688 0.059 Uiso 0.776(11) 1 calc R . P C 1
C8 C 0.5605(8) 0.6212(4) 0.3709(2) 0.0360(17) Uani 0.776(11) 1 d . . P B 1
H8 H 0.470473 0.606373 0.359709 0.043 Uiso 0.776(11) 1 calc R . P C 1
C9 C 0.7696(6) 0.6347(4) 0.3510(3) 0.0332(15) Uani 0.776(11) 1 d . . P B 1
C11 C 0.6360(8) 0.6145(4) 0.3314(3) 0.0304(16) Uani 0.776(11) 1 d . . P B 1
Br0A Br 0.4534(5) 0.7396(3) 0.5676(3) 0.0517(17) Uani 0.123(2) 1 d . . P A 1
C2 C 0.3313(5) 0.6943(3) 0.4891(2) 0.0333(10) Uani 0.877(2) 1 d . . P A 2
C3 C 0.2932(6) 0.6087(4) 0.4672(2) 0.0385(12) Uani 0.877(2) 1 d . . P A 2
C2AA C 0.4780(6) 0.6571(4) 0.5653(3) 0.0518(15) Uani 0.877(2) 1 d . . P A 2
H5AA H 0.542155 0.673651 0.598006 0.062 Uiso 0.877(2) 1 calc R . P A 2
C0AA C 0.3437(6) 0.5492(4) 0.4938(3) 0.0460(14) Uani 0.877(2) 1 d . . P A 2
H6AA H 0.315313 0.492448 0.478415 0.055 Uiso 0.877(2) 1 calc R . P A 2
C3AA C 0.4260(8) 0.7174(5) 0.5399(4) 0.0430(15) Uani 0.877(2) 1 d . . P A 2
H7AA H 0.453682 0.773568 0.556362 0.052 Uiso 0.877(2) 1 calc R . P A 2
C1AA C 0.4360(6) 0.5740(4) 0.5429(3) 0.0490(14) Uani 0.877(2) 1 d . . P A 2
H8AA H 0.469732 0.533981 0.560859 0.059 Uiso 0.877(2) 1 calc R . P A 2


_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 C01I 1.902(4) . ?
Br02 C020 1.912(5) . ?
Br03 C01X 1.906(5) . ?
Br04 C01Z 1.892(5) . ?
Br05 C3 1.903(6) . ?
Br06 C9 1.881(7) . ?
Br07 C02R 1.947(2) . ?
Br08 C02A 1.895(5) . ?
C00C C00T 1.491(5) . ?
C00C C012 1.385(6) . ?
C00C C015 1.405(6) . ?
C00D C00Z 1.375(6) . ?
C00D C01C 1.394(6) . ?
C00E C00H 1.499(5) . ?
C00E C00Q 1.486(5) . ?
C00E C01E 1.360(6) . ?
C00F C00G 1.394(6) . ?
C00F C00R 1.496(5) . ?
C00F C00Y 1.406(6) . ?
C00G C00N 1.393(6) . ?
C00H C00L 1.396(6) . ?
C00H C014 1.398(6) . ?
C00I C00K 1.387(6) . ?
C00I C00O 1.386(6) . ?
C00J C00S 1.389(5) . ?
C00J C01L 1.490(5) . ?
C00J C01U 1.387(6) . ?
C00K C00W 1.401(5) . ?
C00L C013 1.396(6) . ?
C00M C00R 1.487(5) . ?
C00M C00Z 1.398(6) . ?
C00M C010 1.398(5) . ?
C00N C01A 1.394(6) . ?
C00O C00T 1.494(5) . ?
C00O C01J 1.395(6) . ?
C00P C011 1.404(6) . ?
C00P C01E 1.487(5) . ?
C00P C01N 1.399(6) . ?
C00Q C00X 1.401(5) . ?
C00Q C018 1.395(6) . ?
C00R C00T 1.360(5) . ?
C00S C01T 1.385(6) . ?
C00U C016 1.399(5) . ?
C00U C01E 1.494(5) . ?
C00U C01T 1.393(6) . ?
C00V C010 1.379(6) . ?
C00V C01C 1.398(6) . ?
C00W C019 1.488(5) . ?
C00W C01O 1.398(6) . ?
C00X C01Y 1.386(6) . ?
C00Y C01S 1.380(6) . ?
C011 C01R 1.395(6) . ?
C012 C01P 1.384(6) . ?
C013 C017 1.392(6) . ?
C014 C01M 1.379(6) . ?
C015 C01B 1.388(6) . ?
C016 C01U 1.384(5) . ?
C017 C01M 1.402(6) . ?
C017 C026 1.546(5) . ?
C018 C01W 1.374(6) . ?
C019 C01H 1.401(6) . ?
C019 C01I 1.402(6) . ?
C01A C01S 1.401(6) . ?
C01A C00B 1.721(17) . ?
C01A C2 1.496(6) . ?
C01B C01V 1.390(6) . ?
C01C C01F 1.494(5) . ?
C01D C01K 1.484(6) . ?
C01D C02A 1.384(7) . ?
C01D C02J 1.398(7) . ?
C01F C020 1.385(6) . ?
C01F C022 1.399(6) . ?
C01G C01I 1.386(6) . ?
C01G C02C 1.381(7) . ?
C01H C024 1.397(6) . ?
C01J C01O 1.382(6) . ?
C01K C01Q 1.402(6) . ?
C01K C01R 1.393(6) . ?
C01L C01X 1.399(6) . ?
C01L C025 1.393(6) . ?
C01N C01Q 1.383(6) . ?
C01P C01V 1.397(6) . ?
C01V C021 1.483(6) . ?
C01W C023 1.397(6) . ?
C01X C028 1.380(6) . ?
C01Y C023 1.394(6) . ?
C01Z C021 1.397(6) . ?
C01Z C02E 1.398(7) . ?
C020 C029 1.391(6) . ?
C021 C02H 1.395(6) . ?
C022 C02B 1.387(6) . ?
C023 C02D 1.522(11) . ?
C023 C11 1.508(7) . ?
C024 C02C 1.376(7) . ?
C025 C02L 1.395(6) . ?
C026 C02R 1.3900 . ?
C026 C00A 1.3900 . ?
C02R C02O 1.3900 . ?
C02O C02X 1.3900 . ?
C02X C02V 1.3900 . ?
C02V C00A 1.3900 . ?
C027 C00B 1.3900 . ?
C027 C02I 1.3900 . ?
C00B C030 1.3900 . ?
C030 C02Y 1.3900 . ?
C030 Br0A 1.931(18) . ?
C02Y C02M 1.3900 . ?
C02M C02I 1.3900 . ?
C028 C02S 1.384(8) . ?
C029 C02F 1.379(8) . ?
C02A C02K 1.385(7) . ?
C02B C02F 1.371(8) . ?
C02E C02Q 1.378(8) . ?
C02G C02K 1.394(9) . ?
C02G C02P 1.361(9) . ?
C02H C02U 1.395(7) . ?
C02J C02P 1.376(7) . ?
C02L C02S 1.375(8) . ?
C02N C031 1.3900 . ?
C02N C02D 1.3900 . ?
C02N Br1 1.944(14) . ?
C031 C02Z 1.3900 . ?
C02Z C02T 1.3900 . ?
C02T C02W 1.3900 . ?
C02W C02D 1.3900 . ?
C02Q C02U 1.358(8) . ?
C4 C5 1.354(11) . ?
C4 C7 1.372(12) . ?
C5 C8 1.403(9) . ?
C7 C9 1.404(10) . ?
C8 C11 1.416(10) . ?
C9 C11 1.388(9) . ?
C2 C3 1.395(8) . ?
C2 C3AA 1.415(11) . ?
C3 C0AA 1.384(8) . ?
C2AA C3AA 1.389(9) . ?
C2AA C1AA 1.362(9) . ?
C0AA C1AA 1.375(10) . ?

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
C012 C00C C00T 122.0(3) . . ?
C012 C00C C015 117.7(4) . . ?
C015 C00C C00T 120.2(4) . . ?
C00Z C00D C01C 120.9(4) . . ?
C00Q C00E C00H 114.6(3) . . ?
C01E C00E C00H 123.5(3) . . ?
C01E C00E C00Q 121.8(3) . . ?
C00G C00F C00R 120.5(4) . . ?
C00G C00F C00Y 117.8(4) . . ?
C00Y C00F C00R 121.7(4) . . ?
C00N C00G C00F 121.6(4) . . ?
C00L C00H C00E 120.6(3) . . ?
C00L C00H C014 117.3(3) . . ?
C014 C00H C00E 122.1(3) . . ?
C00O C00I C00K 120.8(4) . . ?
C00S C00J C01L 120.2(3) . . ?
C01U C00J C00S 118.8(3) . . ?
C01U C00J C01L 120.9(3) . . ?
C00I C00K C00W 120.8(4) . . ?
C00H C00L C013 121.2(4) . . ?
C00Z C00M C00R 122.8(3) . . ?
C00Z C00M C010 117.8(4) . . ?
C010 C00M C00R 119.4(3) . . ?
C00G C00N C01A 120.3(4) . . ?
C00I C00O C00T 121.6(4) . . ?
C00I C00O C01J 118.3(4) . . ?
C01J C00O C00T 120.0(4) . . ?
C011 C00P C01E 119.7(3) . . ?
C01N C00P C011 117.1(4) . . ?
C01N C00P C01E 123.1(4) . . ?
C00X C00Q C00E 119.4(3) . . ?
C018 C00Q C00E 122.9(3) . . ?
C018 C00Q C00X 117.7(4) . . ?
C00M C00R C00F 114.4(3) . . ?
C00T C00R C00F 124.2(3) . . ?
C00T C00R C00M 121.5(3) . . ?
C01T C00S C00J 120.9(4) . . ?
C00C C00T C00O 114.9(3) . . ?
C00R C00T C00C 122.8(3) . . ?
C00R C00T C00O 122.2(3) . . ?
C016 C00U C01E 119.4(3) . . ?
C01T C00U C016 118.3(3) . . ?
C01T C00U C01E 122.3(3) . . ?
C010 C00V C01C 121.3(4) . . ?
C00K C00W C019 120.5(3) . . ?
C01O C00W C00K 118.1(3) . . ?
C01O C00W C019 121.3(3) . . ?
C01Y C00X C00Q 120.5(4) . . ?
C01S C00Y C00F 120.7(4) . . ?
C00D C00Z C00M 121.4(4) . . ?
C00V C010 C00M 120.8(4) . . ?
C01R C011 C00P 121.2(4) . . ?
C00C C012 C01P 121.7(4) . . ?
C017 C013 C00L 121.0(4) . . ?
C01M C014 C00H 121.7(4) . . ?
C01B C015 C00C 120.5(4) . . ?
C01U C016 C00U 120.8(4) . . ?
C013 C017 C01M 117.7(4) . . ?
C013 C017 C026 122.8(4) . . ?
C01M C017 C026 118.6(4) . . ?
C01W C018 C00Q 121.9(4) . . ?
C01H C019 C00W 118.9(4) . . ?
C01H C019 C01I 116.7(4) . . ?
C01I C019 C00W 124.4(4) . . ?
C00N C01A C01S 118.3(4) . . ?
C00N C01A C00B 100.9(8) . . ?
C00N C01A C2 123.7(4) . . ?
C01S C01A C00B 135.9(8) . . ?
C01S C01A C2 117.8(4) . . ?
C015 C01B C01V 121.6(4) . . ?
C00D C01C C00V 117.9(4) . . ?
C00D C01C C01F 124.2(4) . . ?
C00V C01C C01F 117.9(4) . . ?
C02A C01D C01K 124.4(4) . . ?
C02A C01D C02J 115.9(4) . . ?
C02J C01D C01K 119.8(4) . . ?
C00E C01E C00P 123.5(3) . . ?
C00E C01E C00U 121.0(3) . . ?
C00P C01E C00U 115.5(3) . . ?
C020 C01F C01C 124.3(4) . . ?
C020 C01F C022 117.1(4) . . ?
C022 C01F C01C 118.6(4) . . ?
C02C C01G C01I 119.5(4) . . ?
C024 C01H C019 121.6(4) . . ?
C019 C01I Br01 121.8(3) . . ?
C01G C01I Br01 116.1(3) . . ?
C01G C01I C019 122.1(4) . . ?
C01O C01J C00O 121.2(4) . . ?
C01Q C01K C01D 120.0(4) . . ?
C01R C01K C01D 122.8(4) . . ?
C01R C01K C01Q 117.1(4) . . ?
C01X C01L C00J 123.7(4) . . ?
C025 C01L C00J 119.4(4) . . ?
C025 C01L C01X 116.9(4) . . ?
C014 C01M C017 121.0(4) . . ?
C01Q C01N C00P 121.3(4) . . ?
C01J C01O C00W 120.4(4) . . ?
C012 C01P C01V 120.8(4) . . ?
C01N C01Q C01K 121.8(4) . . ?
C01K C01R C011 121.4(4) . . ?
C00Y C01S C01A 121.4(4) . . ?
C00S C01T C00U 120.4(4) . . ?
C016 C01U C00J 120.4(4) . . ?
C01B C01V C01P 117.7(4) . . ?
C01B C01V C021 123.1(4) . . ?
C01P C01V C021 119.2(4) . . ?
C018 C01W C023 120.5(4) . . ?
C01L C01X Br03 120.4(3) . . ?
C028 C01X Br03 117.7(4) . . ?
C028 C01X C01L 122.0(4) . . ?
C00X C01Y C023 121.3(4) . . ?
C021 C01Z Br04 121.4(3) . . ?
C021 C01Z C02E 122.3(4) . . ?
C02E C01Z Br04 116.1(4) . . ?
C01F C020 Br02 121.6(3) . . ?
C01F C020 C029 122.2(4) . . ?
C029 C020 Br02 116.2(4) . . ?
C01Z C021 C01V 123.9(4) . . ?
C02H C021 C01V 119.6(4) . . ?
C02H C021 C01Z 116.5(4) . . ?
C02B C022 C01F 121.5(5) . . ?
C01W C023 C02D 133.1(7) . . ?
C01W C023 C11 119.6(5) . . ?
C01Y C023 C01W 118.1(4) . . ?
C01Y C023 C02D 107.6(7) . . ?
C01Y C023 C11 121.9(4) . . ?
C02C C024 C01H 119.6(4) . . ?
C01L C025 C02L 121.4(5) . . ?
C02R C026 C017 115.7(2) . . ?
C02R C026 C00A 120.0 . . ?
C00A C026 C017 124.3(2) . . ?
C026 C02R Br07 125.17(17) . . ?
C02O C02R Br07 114.81(17) . . ?
C02O C02R C026 120.0 . . ?
C02R C02O C02X 120.0 . . ?
C02V C02X C02O 120.0 . . ?
C00A C02V C02X 120.0 . . ?
C02V C00A C026 120.0 . . ?
C00B C027 C02I 120.0 . . ?
C027 C00B C01A 134.5(14) . . ?
C027 C00B C030 120.0 . . ?
C030 C00B C01A 105.3(14) . . ?
C00B C030 C02Y 120.0 . . ?
C00B C030 Br0A 126.7(15) . . ?
C02Y C030 Br0A 113.1(15) . . ?
C02M C02Y C030 120.0 . . ?
C02I C02M C02Y 120.0 . . ?
C02M C02I C027 120.0 . . ?
C01X C028 C02S 119.7(5) . . ?
C02F C029 C020 118.7(5) . . ?
C01D C02A Br08 121.3(3) . . ?
C01D C02A C02K 122.7(5) . . ?
C02K C02A Br08 115.9(4) . . ?
C02F C02B C022 119.5(5) . . ?
C024 C02C C01G 120.6(4) . . ?
C02Q C02E C01Z 118.8(5) . . ?
C02B C02F C029 121.0(4) . . ?
C02P C02G C02K 119.2(5) . . ?
C021 C02H C02U 121.2(5) . . ?
C02P C02J C01D 122.2(5) . . ?
C02A C02K C02G 119.3(5) . . ?
C02S C02L C025 119.9(5) . . ?
C031 C02N C02D 120.0 . . ?
C031 C02N Br1 117.3(9) . . ?
C02D C02N Br1 122.6(9) . . ?
C02N C031 C02Z 120.0 . . ?
C031 C02Z C02T 120.0 . . ?
C02W C02T C02Z 120.0 . . ?
C02T C02W C02D 120.0 . . ?
C02N C02D C023 111.4(10) . . ?
C02W C02D C023 128.4(10) . . ?
C02W C02D C02N 120.0 . . ?
C02G C02P C02J 120.7(6) . . ?
C02U C02Q C02E 120.6(5) . . ?
C02L C02S C028 120.0(4) . . ?
C02Q C02U C02H 120.5(5) . . ?
C5 C4 C7 120.6(7) . . ?
C4 C5 C8 120.9(7) . . ?
C4 C7 C9 119.5(8) . . ?
C5 C8 C11 120.0(6) . . ?
C7 C9 Br06 116.5(5) . . ?
C11 C9 Br06 121.8(5) . . ?
C11 C9 C7 121.6(7) . . ?
C8 C11 C023 122.1(6) . . ?
C9 C11 C023 120.6(6) . . ?
C9 C11 C8 117.3(6) . . ?
C3 C2 C01A 123.4(5) . . ?
C3 C2 C3AA 116.5(5) . . ?
C3AA C2 C01A 120.0(5) . . ?
C2 C3 Br05 120.2(4) . . ?
C0AA C3 Br05 117.7(5) . . ?
C0AA C3 C2 122.0(6) . . ?
C1AA C2AA C3AA 120.7(6) . . ?
C1AA C0AA C3 119.9(6) . . ?
C2AA C3AA C2 120.8(7) . . ?
C2AA C1AA C0AA 120.1(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.166 0.302 0.259 181.2 39.1 ?
2 -0.166 0.698 0.741 181.2 39.6 ?
3 0.274 0.031 0.718 14.7 0.0 ?
4 0.450 0.099 0.016 7.2 0.0 ?
5 0.550 0.901 0.984 7.2 0.0 ?
6 0.726 0.969 0.282 14.7 0.0 ?

_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 2.365
_oxdiff_exptl_absorpt_empirical_full_min 0.666
