# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_js-db-a01a
_database_code_depnum_ccdc_archive 'CCDC 2183888'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br4 F10'
_chemical_formula_weight         725.82

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   13.3920(12)
_cell_length_b                   10.6012(12)
_cell_length_c                   14.1313(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.079(9)
_cell_angle_gamma                90
_cell_volume                     1968.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    1935
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.0

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.143
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 23 0.0593
21 0 10 0.0736
0 11 -23 0.0576
-21 0 -10 0.0857
-13 -17 3 0.0478
0 0 -4 0.0796
-1 0 3 0.0759
3 0 -1 0.0871
1 1 2 0.0497
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
0.0316 11.0100 22.9037 -0.6715 0.1142 -1.2049
20.9194 0.0052 10.0106 -1.0600 0.7965 -0.0445
0.0454 11.0034 -22.9279 1.2476 0.5951 0.0490
-20.9194 -0.0052 -10.0106 1.0600 -0.7965 0.0445
-13.0124 -17.0123 2.9785 -0.1723 -1.1373 0.6703
0.0009 -0.0601 -3.5626 0.1476 0.0355 0.1006
-0.6219 -0.4664 2.7654 -0.1090 -0.0707 -0.0579
2.7723 0.0004 -0.7030 -0.0555 0.1268 0.0496
0.6154 0.7464 1.8458 -0.0766 0.0311 -0.0830
_exptl_absorpt_coefficient_mu    8.273
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_oxdiff_exptl_absorpt_empirical_full_max 1.273
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      170(2)
_diffrn_reflns_number            3519
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1935
_reflns_number_gt                1513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.0204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1935
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.62680(3) 0.74664(4) 0.51529(3) 0.04347(15) Uani 1 1 d . . . . .
F1 F 0.5141(2) 0.8848(3) 0.64665(16) 0.0579(7) Uani 1 1 d . . . . .
C1 C 0.4904(3) 0.8003(4) 0.4897(3) 0.0315(8) Uani 1 1 d . . . . .
Br2 Br 0.23885(3) 0.79968(5) 0.26629(3) 0.05557(17) Uani 1 1 d . . . . .
F2 F 0.3203(2) 0.9721(3) 0.61335(18) 0.0652(8) Uani 1 1 d . . . . .
C2 C 0.4539(3) 0.8643(4) 0.5610(3) 0.0396(10) Uani 1 1 d . . . . .
F3 F 0.1982(2) 0.9340(3) 0.4428(2) 0.0643(8) Uani 1 1 d . . . . .
C3 C 0.3553(4) 0.9090(4) 0.5442(3) 0.0454(11) Uani 1 1 d . . . . .
F4 F 0.500000 0.8959(3) 0.250000 0.0417(8) Uani 1 2 d S T P . .
C4 C 0.2931(3) 0.8890(4) 0.4571(3) 0.0439(10) Uani 1 1 d . . . . .
C5 C 0.3279(3) 0.8243(4) 0.3851(3) 0.0370(9) Uani 1 1 d . . . . .
F5 F 0.43560(17) 0.5129(2) 0.39209(16) 0.0474(6) Uani 1 1 d . . . . .
C6 C 0.4276(3) 0.7788(3) 0.4005(2) 0.0301(9) Uani 1 1 d . . . . .
F6 F 0.500000 0.3850(3) 0.250000 0.0490(9) Uani 1 2 d S T P . .
C7 C 0.4652(3) 0.7074(4) 0.3239(2) 0.0294(8) Uani 1 1 d . . . . .
C10 C 0.500000 0.5106(5) 0.250000 0.0332(12) Uani 1 2 d S T P . .
C9 C 0.4670(3) 0.5772(4) 0.3221(3) 0.0342(9) Uani 1 1 d . . . . .
C8 C 0.500000 0.7697(5) 0.250000 0.0298(12) Uani 1 2 d S T P . .


_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 1.881(4) . ?
F1 C2 1.337(4) . ?
C1 C2 1.380(5) . ?
C1 C6 1.393(5) . ?
Br2 C5 1.882(4) . ?
F2 C3 1.342(4) . ?
C2 C3 1.380(6) . ?
F3 C4 1.336(5) . ?
C3 C4 1.363(6) . ?
F4 C8 1.338(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.396(5) . ?
F5 C9 1.335(4) . ?
C6 C7 1.486(5) . ?
F6 C10 1.331(6) . ?
C7 C9 1.381(5) . ?
C7 C8 1.390(4) . ?
C10 C9 1.380(5) . ?
C10 C9 1.380(5) 2_655 ?

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 C6 120.3(4) . . ?
C2 C1 Br1 118.4(3) . . ?
C6 C1 Br1 121.3(3) . . ?
F1 C2 C3 119.4(4) . . ?
F1 C2 C1 120.3(4) . . ?
C3 C2 C1 120.3(4) . . ?
F2 C3 C4 119.8(4) . . ?
F2 C3 C2 120.2(4) . . ?
C4 C3 C2 120.1(4) . . ?
F3 C4 C3 118.7(4) . . ?
F3 C4 C5 120.8(4) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 Br2 118.7(3) . . ?
C6 C5 Br2 120.9(3) . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C9 C7 C8 116.8(3) . . ?
C9 C7 C6 122.2(3) . . ?
C8 C7 C6 121.0(4) . . ?
F6 C10 C9 120.8(3) . . ?
F6 C10 C9 120.8(3) . 2_655 ?
C9 C10 C9 118.4(5) . 2_655 ?
F5 C9 C10 118.4(4) . . ?
F5 C9 C7 119.2(3) . . ?
C10 C9 C7 122.4(3) . . ?
F4 C8 C7 118.4(2) . 2_655 ?
F4 C8 C7 118.4(2) . . ?
C7 C8 C7 123.3(5) 2_655 . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of pentane'
####################################################################### 
# 
# 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_js-db-a04a
_database_code_depnum_ccdc_archive 'CCDC 2183891'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br2 F12'
_chemical_formula_weight         604.00

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4453(6)
_cell_length_b                   7.8772(6)
_cell_length_c                   11.0644(9)
_cell_angle_alpha                71.140(7)
_cell_angle_beta                 86.893(8)
_cell_angle_gamma                79.296(8)
_cell_volume                     441.29(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    1811
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      26.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_F_000             286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 11 5 0.0529
0 -2 0 0.0374
1 1 0 0.1083
0 -1 -2 0.1165
-1 -1 -1 0.1316
0 1 -2 0.0906
0 0 1 0.0877
1 0 2 0.0894
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
-1.0599 10.5229 4.9030 0.5878 0.8090 -0.0000
0.0692 -1.6859 0.3309 -0.1522 -0.0816 -0.0144
1.0751 1.2587 0.3183 0.0510 0.0477 0.1513
0.0800 -0.7870 -2.3985 0.0668 -0.1421 0.0033
-1.0361 -1.3452 -1.4807 0.0045 -0.1004 -0.1457
-0.0583 0.5856 -1.7590 0.1435 -0.0366 0.0033
0.2617 0.0286 0.5525 -0.0353 0.0154 0.0324
0.5523 -0.1622 1.5463 -0.1126 0.0356 0.0647
_exptl_absorpt_coefficient_mu    4.719
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      170(2)
_diffrn_reflns_number            2671
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.777
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1811
_reflns_number_gt                1660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282053000
_diffrn_orient_matrix_UB_12      0.0784257000
_diffrn_orient_matrix_UB_13      -0.0545330000
_diffrn_orient_matrix_UB_21      -0.0318738000
_diffrn_orient_matrix_UB_22      0.0549585000
_diffrn_orient_matrix_UB_23      0.0401620000
_diffrn_orient_matrix_UB_31      0.1255501000
_diffrn_orient_matrix_UB_32      0.0133946000
_diffrn_orient_matrix_UB_33      -0.0016061000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00 118.00   0.50   10.00    --   30.00  54.00 -30.00  212
  2  ω    -11.00  16.00   0.50   10.00    --   30.00  54.00-120.00   54
  3  ω     90.00 117.00   0.50   10.00    --   30.00  54.00-120.00   54
  4  ω    -66.00 118.00   0.50   10.00    --   30.00  54.00  90.00  368
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.0706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1811
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.15009(6) 0.53837(4) 0.17419(3) 0.03605(15) Uani 1 1 d . . . . .
F1 F 0.3356(4) 0.2875(3) 0.01895(19) 0.0456(5) Uani 1 1 d . . . . .
F2 F 0.7498(4) 0.0296(3) 0.05003(19) 0.0466(5) Uani 1 1 d . . . . .
F3 F 1.0763(4) -0.0325(3) 0.2435(2) 0.0492(6) Uani 1 1 d . . . . .
F4 F 0.9854(4) 0.1625(3) 0.40835(18) 0.0392(5) Uani 1 1 d . . . . .
F5 F 0.4863(4) 0.1393(2) 0.55665(17) 0.0354(4) Uani 1 1 d . . . . .
F6 F 0.3901(4) 0.2961(2) 0.73989(16) 0.0338(4) Uani 1 1 d . . . . .
C1 C 0.4406(6) 0.3582(4) 0.2007(3) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.4912(6) 0.2594(5) 0.1170(3) 0.0316(7) Uani 1 1 d . . . . .
C3 C 0.7032(6) 0.1246(4) 0.1317(3) 0.0333(7) Uani 1 1 d . . . . .
C4 C 0.8682(6) 0.0938(4) 0.2302(3) 0.0328(7) Uani 1 1 d . . . . .
C5 C 0.8176(6) 0.1922(4) 0.3141(3) 0.0287(7) Uani 1 1 d . . . . .
C6 C 0.6030(6) 0.3242(4) 0.3036(3) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.5499(6) 0.4161(4) 0.4029(3) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.4955(6) 0.3187(4) 0.5272(3) 0.0284(6) Uani 1 1 d . . . . .
C9 C 0.4449(6) 0.3992(4) 0.6216(3) 0.0272(6) 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 1.884(3) . ?
F1 C2 1.348(4) . ?
F2 C3 1.335(3) . ?
F3 C4 1.342(4) . ?
F4 C5 1.358(3) . ?
F5 C8 1.353(3) . ?
F6 C9 1.349(3) . ?
C1 C2 1.377(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.393(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.377(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.489(4) . ?
C7 C8 1.388(4) . ?
C7 C9 1.396(4) 2_666 ?
C8 C9 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
C2 C1 C6 120.4(3) . . ?
C2 C1 Br1 118.6(2) . . ?
C6 C1 Br1 121.0(2) . . ?
F1 C2 C1 121.3(3) . . ?
F1 C2 C3 117.5(3) . . ?
C1 C2 C3 121.2(3) . . ?
F2 C3 C4 120.4(3) . . ?
F2 C3 C2 120.6(3) . . ?
C4 C3 C2 119.0(3) . . ?
F3 C4 C5 120.6(3) . . ?
F3 C4 C3 119.6(3) . . ?
C5 C4 C3 119.8(3) . . ?
F4 C5 C4 118.8(3) . . ?
F4 C5 C6 119.0(3) . . ?
C4 C5 C6 122.3(3) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 119.6(3) . . ?
C1 C6 C7 123.1(3) . . ?
C8 C7 C9 116.4(3) . 2_666 ?
C8 C7 C6 120.6(3) . . ?
C9 C7 C6 122.9(3) 2_666 . ?
F5 C8 C9 118.6(3) . . ?
F5 C8 C7 119.1(3) . . ?
C9 C8 C7 122.2(3) . . ?
F6 C9 C8 118.8(3) . . ?
F6 C9 C7 119.8(3) . 2_666 ?
C8 C9 C7 121.3(3) . 2_666 ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of pentane'
####################################################################### 
# 
# 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_js-db-a02a
_database_code_depnum_ccdc_archive 'CCDC 2183890'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br4 F10'
_chemical_formula_weight         725.82

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7805(5)
_cell_length_b                   12.9312(8)
_cell_length_c                   19.6717(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.599(7)
_cell_angle_gamma                90
_cell_volume                     1972.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3876
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.166
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 16 0.0579
0 1 -6 0.1449
-2 -2 -1 0.1909
0 -3 3 0.1194
2 2 0 0.2158
-1 4 9 0.0984
2 -15 -16 0.0820
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
-0.3613 14.9483 15.9023 0.7952 -0.5777 0.1843
0.2059 0.5602 -5.6008 -0.1800 -0.0957 -0.0134
-2.3118 -2.2281 -1.3485 -0.0544 0.0772 -0.2341
0.1694 -3.3466 2.6263 0.0275 0.2060 0.0067
1.8853 2.3447 0.3989 0.0301 -0.0987 0.1904
-1.0375 4.2907 9.4537 0.4034 -0.1143 0.0003
1.8903 -14.8320 -15.7722 -0.8082 0.5872 -0.0447
_exptl_absorpt_coefficient_mu    8.257
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.848
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      170(2)
_diffrn_reflns_number            8627
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3876
_reflns_number_gt                3138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0126962000
_diffrn_orient_matrix_UB_12      0.0173549000
_diffrn_orient_matrix_UB_13      0.0334006000
_diffrn_orient_matrix_UB_21      0.0090726000
_diffrn_orient_matrix_UB_22      -0.0514812000
_diffrn_orient_matrix_UB_23      0.0122697000
_diffrn_orient_matrix_UB_31      0.0901409000
_diffrn_orient_matrix_UB_32      0.0076262000
_diffrn_orient_matrix_UB_33      0.0064679000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 113.00   0.50   15.00    --   30.00  54.00-120.00  122
  2  ω    -69.00  48.00   0.50   15.00    --   30.00  54.00  90.00  234
  3  ω    -68.00  15.00   0.50   15.00    --   30.00  54.00-120.00  166
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.5693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3876
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.13663(5) 0.46546(3) 0.42446(2) 0.03387(12) Uani 1 1 d . . . . .
Br2 Br 0.86815(6) 0.87785(3) 0.40734(2) 0.04005(13) Uani 1 1 d . . . . .
Br3 Br 0.52099(7) 0.74548(4) 0.16273(3) 0.05592(16) Uani 1 1 d . . . . .
Br4 Br 0.45498(7) 0.35583(4) 0.29327(3) 0.05376(16) Uani 1 1 d . . . . .
F1 F 1.3802(3) 0.5706(2) 0.52813(13) 0.0444(6) Uani 1 1 d . . . . .
F2 F 1.3928(3) 0.7689(2) 0.56794(14) 0.0523(7) Uani 1 1 d . . . . .
F3 F 1.1637(4) 0.9066(2) 0.51324(14) 0.0533(7) Uani 1 1 d . . . . .
F4 F 0.6673(3) 0.67186(18) 0.44576(11) 0.0331(5) Uani 1 1 d . . . . .
F5 F 0.4162(3) 0.61377(19) 0.35446(12) 0.0364(6) Uani 1 1 d . . . . .
F6 F 0.8223(3) 0.5471(2) 0.19563(11) 0.0402(6) Uani 1 1 d . . . . .
F7 F 1.0748(3) 0.60822(19) 0.28634(11) 0.0349(5) Uani 1 1 d . . . . .
F8 F 0.2287(4) 0.6550(3) 0.07259(16) 0.0839(12) Uani 1 1 d . . . . .
F9 F 0.0631(4) 0.4729(4) 0.08351(17) 0.0977(15) Uani 1 1 d . . . . .
F10 F 0.1643(4) 0.3392(3) 0.18259(19) 0.0862(12) Uani 1 1 d . . . . .
C1 C 1.1409(5) 0.6056(3) 0.44907(19) 0.0253(8) Uani 1 1 d . . . . .
C2 C 1.2656(5) 0.6373(3) 0.4984(2) 0.0298(9) Uani 1 1 d . . . . .
C3 C 1.2733(5) 0.7392(4) 0.5193(2) 0.0363(10) Uani 1 1 d . . . . .
C4 C 1.1548(5) 0.8089(3) 0.4914(2) 0.0360(10) Uani 1 1 d . . . . .
C5 C 1.0278(5) 0.7783(3) 0.4424(2) 0.0298(9) Uani 1 1 d . . . . .
C6 C 1.0184(4) 0.6754(3) 0.42061(18) 0.0245(8) Uani 1 1 d . . . . .
C7 C 0.8803(5) 0.6409(3) 0.36970(19) 0.0236(8) Uani 1 1 d . . . . .
C8 C 0.7086(5) 0.6406(3) 0.38456(19) 0.0263(8) Uani 1 1 d . . . . .
C9 C 0.5792(4) 0.6102(3) 0.3375(2) 0.0270(8) Uani 1 1 d . . . . .
C10 C 0.6118(5) 0.5770(3) 0.2726(2) 0.0270(8) Uani 1 1 d . . . . .
C11 C 0.7825(5) 0.5773(3) 0.25774(19) 0.0287(9) Uani 1 1 d . . . . .
C12 C 0.9124(4) 0.6084(3) 0.30467(19) 0.0259(8) Uani 1 1 d . . . . .
C13 C 0.4675(5) 0.5480(3) 0.2218(2) 0.0318(9) Uani 1 1 d . . . . .
C14 C 0.4132(5) 0.6154(4) 0.1702(2) 0.0411(11) Uani 1 1 d . . . . .
C15 C 0.2777(6) 0.5901(5) 0.1231(2) 0.0549(14) Uani 1 1 d . . . . .
C16 C 0.1944(6) 0.4967(6) 0.1288(3) 0.0614(17) Uani 1 1 d . . . . .
C17 C 0.2463(6) 0.4303(5) 0.1799(3) 0.0550(14) Uani 1 1 d . . . . .
C18 C 0.3822(5) 0.4536(4) 0.2262(2) 0.0405(10) 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 1.876(4) . ?
Br2 C5 1.881(4) . ?
Br3 C14 1.891(5) . ?
Br4 C18 1.882(5) . ?
F1 C2 1.341(4) . ?
F2 C3 1.335(5) . ?
F3 C4 1.334(5) . ?
F4 C8 1.334(4) . ?
F5 C9 1.338(4) . ?
F6 C11 1.342(4) . ?
F7 C12 1.342(4) . ?
F8 C15 1.333(6) . ?
F9 C16 1.336(6) . ?
F10 C17 1.343(6) . ?
C1 C2 1.377(6) . ?
C1 C6 1.397(5) . ?
C2 C3 1.380(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.382(6) . ?
C5 C6 1.398(5) . ?
C6 C7 1.478(5) . ?
C7 C12 1.388(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.370(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.383(5) . ?
C10 C13 1.490(5) . ?
C11 C12 1.373(5) . ?
C13 C14 1.378(6) . ?
C13 C18 1.396(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.380(9) . ?
C16 C17 1.358(8) . ?
C17 C18 1.373(7) . ?

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 C6 120.6(3) . . ?
C2 C1 Br1 117.8(3) . . ?
C6 C1 Br1 121.5(3) . . ?
F1 C2 C1 121.5(3) . . ?
F1 C2 C3 118.1(4) . . ?
C1 C2 C3 120.4(4) . . ?
F2 C3 C4 120.3(4) . . ?
F2 C3 C2 120.0(4) . . ?
C4 C3 C2 119.7(4) . . ?
F3 C4 C3 118.5(4) . . ?
F3 C4 C5 120.8(4) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 Br2 118.3(3) . . ?
C6 C5 Br2 121.5(3) . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C7 120.9(3) . . ?
C12 C7 C8 116.1(3) . . ?
C12 C7 C6 122.8(3) . . ?
C8 C7 C6 121.1(3) . . ?
F4 C8 C9 118.7(3) . . ?
F4 C8 C7 119.6(3) . . ?
C9 C8 C7 121.7(3) . . ?
F5 C9 C8 118.8(3) . . ?
F5 C9 C10 119.1(3) . . ?
C8 C9 C10 122.1(3) . . ?
C11 C10 C9 116.3(3) . . ?
C11 C10 C13 122.9(3) . . ?
C9 C10 C13 120.7(3) . . ?
F6 C11 C12 119.1(3) . . ?
F6 C11 C10 119.2(3) . . ?
C12 C11 C10 121.7(3) . . ?
F7 C12 C11 118.5(3) . . ?
F7 C12 C7 119.4(3) . . ?
C11 C12 C7 122.1(3) . . ?
C14 C13 C18 118.7(4) . . ?
C14 C13 C10 120.4(4) . . ?
C18 C13 C10 121.0(4) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 Br3 120.5(3) . . ?
C15 C14 Br3 118.5(4) . . ?
F8 C15 C16 120.2(5) . . ?
F8 C15 C14 120.4(6) . . ?
C16 C15 C14 119.3(5) . . ?
F9 C16 C17 120.9(6) . . ?
F9 C16 C15 119.1(6) . . ?
C17 C16 C15 120.0(4) . . ?
F10 C17 C16 118.0(5) . . ?
F10 C17 C18 120.6(6) . . ?
C16 C17 C18 121.4(5) . . ?
C17 C18 C13 119.7(5) . . ?
C17 C18 Br4 119.4(4) . . ?
C13 C18 Br4 120.9(3) . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of pentane'
####################################################################### 
# 
# 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_js-db-pbr4i
_database_code_depnum_ccdc_archive 'CCDC 2183893'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Br4 F10 I N3'
_chemical_formula_weight         1020.98

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   21.3852(16)
_cell_length_b                   20.391(2)
_cell_length_c                   7.5673(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.255(7)
_cell_angle_gamma                90
_cell_volume                     3290.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3416
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.947
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 28 2 0.0928
-7 -5 6 0.2073
10 21 6 0.1701
1 -24 -6 0.1052
-2 -29 0 0.0791
5 5 -10 0.1594
-24 17 0 0.3294
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
-0.7276 28.3061 1.8551 -0.9937 0.1044 -0.0400
-7.4516 -4.6693 6.3396 -0.0092 -0.6401 -0.1036
10.1263 20.9520 6.0902 -0.8635 -0.2806 0.4191
1.3777 -23.7180 -6.0256 0.9505 0.3088 -0.0345
-1.8657 -28.6915 0.2791 0.9511 -0.3090 -0.0000
5.3658 5.0836 -10.4438 0.1044 0.9932 -0.0512
-24.1230 17.0196 -0.2498 -0.5539 0.0582 -0.8305
_exptl_absorpt_coefficient_mu    5.911
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.706
_oxdiff_exptl_absorpt_empirical_full_max 1.916
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      170(2)
_diffrn_reflns_number            6802
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3416
_reflns_number_gt                2834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003184000
_diffrn_orient_matrix_UB_12      -0.0333839000
_diffrn_orient_matrix_UB_13      -0.0264091000
_diffrn_orient_matrix_UB_21      0.0052510000
_diffrn_orient_matrix_UB_22      0.0095753000
_diffrn_orient_matrix_UB_23      -0.0877428000
_diffrn_orient_matrix_UB_31      0.0328496000
_diffrn_orient_matrix_UB_32      -0.0019334000
_diffrn_orient_matrix_UB_33      0.0208403000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -37.00   0.50   18.00    --   30.00  54.00 -30.00   62
  2  ω     15.00  41.00   0.50   18.00    --   30.00  54.00 -30.00   52
  3  ω    -64.00 118.00   0.50   18.00    --   30.00  54.00 120.00  364
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+0.3865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3416
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
I1A^a I 0.500000 0.16566(2) 0.250000 0.0496(3) Uani 0.980(3) 2 d S T P A 1
I1B^b I 0.469(3) 0.1681(15) 0.300(6) 0.0496(3) Uani 0.0099(15) 1 d . . P A 2
N1 N 0.500000 0.0690(3) 0.750000 0.0478(13) Uani 1 2 d S T P . .
N2 N 0.41736(15) 0.22351(18) 0.6578(5) 0.0404(8) Uani 1 1 d . . . . .
C10 C 0.4459(2) 0.0335(2) 0.6709(7) 0.0505(11) Uani 1 1 d . . . . .
H10A H 0.435124 0.050105 0.551031 0.076 Uiso 1 1 calc R U . . .
H10B H 0.410222 0.039730 0.743337 0.076 Uiso 1 1 calc R U . . .
H10C H 0.455897 -0.013353 0.665194 0.076 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.1335(3) 0.750000 0.0404(12) Uani 1 2 d S T P . .
C12 C 0.46998(18) 0.19188(19) 0.7131(5) 0.0344(8) Uani 1 1 d . . . . .
C13 C 0.4203(2) 0.2935(2) 0.6148(6) 0.0471(10) Uani 1 1 d . . . . .
H13A H 0.435688 0.298890 0.496794 0.071 Uiso 1 1 calc R U . . .
H13B H 0.448896 0.315720 0.702742 0.071 Uiso 1 1 calc R U . . .
H13C H 0.378381 0.312815 0.616050 0.071 Uiso 1 1 calc R U . . .
C14 C 0.36509(18) 0.1854(2) 0.5747(7) 0.0480(11) Uani 1 1 d . . . . .
H14A H 0.375097 0.171728 0.455934 0.072 Uiso 1 1 calc R U . . .
H14B H 0.327116 0.212502 0.565739 0.072 Uiso 1 1 calc R U . . .
H14C H 0.358054 0.146581 0.646848 0.072 Uiso 1 1 calc R U . . .
Br1A^a Br 0.41615(12) 0.67009(16) 0.6054(4) 0.0569(6) Uani 0.673(6) 1 d . . P B
1
Br2A^a Br 0.16607(8) 0.58688(8) 0.41378(19) 0.0551(4) Uani 0.673(6) 1 d . . P B
1
F1A^a F 0.2310(4) 0.4543(3) 0.4341(10) 0.093(2) Uani 0.673(6) 1 d . . P B 1
F2A^a F 0.3521(5) 0.4258(3) 0.5179(11) 0.116(3) Uani 0.673(6) 1 d . . P B 1
F3A^a F 0.4361(3) 0.5223(5) 0.5974(11) 0.099(3) Uani 0.673(6) 1 d . . P B 1
C1A^a C 0.3579(4) 0.6034(6) 0.5480(15) 0.038(2) Uani 0.673(6) 1 d . . P B 1
C2A^a C 0.3760(6) 0.5406(10) 0.5523(19) 0.076(4) Uani 0.673(6) 1 d . . P B 1
C3A^a C 0.3335(7) 0.4889(5) 0.5121(14) 0.066(3) Uani 0.673(6) 1 d . . P B 1
C4A^a C 0.2713(6) 0.5037(5) 0.4707(13) 0.059(2) Uani 0.673(6) 1 d . . P B 1
C5A^a C 0.2507(4) 0.5685(4) 0.4679(12) 0.0404(17) Uani 0.673(6) 1 d . . P B 1
C6A^a C 0.2939(3) 0.6195(6) 0.5059(14) 0.0289(17) Uani 0.673(6) 1 d . . P B 1
Br1B^b Br 0.4237(2) 0.69045(17) 0.6097(8) 0.0366(6) Uani 0.327(6) 1 d . . P B 2
Br2B^b Br 0.1893(3) 0.5625(3) 0.4244(5) 0.0890(14) Uani 0.327(6) 1 d . . P B 2
F1B^b F 0.2729(9) 0.4446(7) 0.451(2) 0.093(2) Uani 0.327(6) 1 d . . P B 2
F2B^b F 0.3998(10) 0.4395(7) 0.528(3) 0.116(3) Uani 0.327(6) 1 d . . P B 2
F3B^b F 0.4667(7) 0.5489(10) 0.597(3) 0.099(3) Uani 0.327(6) 1 d . . P B 2
C1B^b C 0.3759(11) 0.6173(15) 0.561(4) 0.038(2) Uani 0.327(6) 1 d . . P B 2
C2B^b C 0.4022(14) 0.545(2) 0.564(5) 0.076(4) Uani 0.327(6) 1 d . . P B 2
C3B^b C 0.3699(12) 0.4974(13) 0.530(3) 0.066(3) Uani 0.327(6) 1 d . . P B 2
C4B^b C 0.3054(16) 0.4994(13) 0.490(3) 0.059(2) Uani 0.327(6) 1 d . . P B 2
C5B^b C 0.2760(8) 0.5584(11) 0.481(3) 0.0404(17) Uani 0.327(6) 1 d . . P B 2
C6B^b C 0.3131(10) 0.6144(15) 0.521(4) 0.0289(17) Uani 0.327(6) 1 d . . P B 2
F4 F 0.28475(11) 0.69340(12) 0.8160(3) 0.0411(5) Uani 1 1 d . . . . .
F5 F 0.23814(11) 0.81603(12) 0.8066(3) 0.0407(5) Uani 1 1 d . . . . .
C7 C 0.27451(17) 0.68586(19) 0.5043(5) 0.0325(8) Uani 1 1 d . . . . .
C8 C 0.26800(15) 0.72054(19) 0.6594(5) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.24424(16) 0.7840(2) 0.6544(5) 0.0338(8) 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
I1B^b I1B^b_$1 1.57(13) 2_655 ?
N1 C11 1.315(8) . ?
N1 C10 1.456(5) . ?
N1 C10_$2 1.456(5) 2_656 ?
N2 C12 1.337(5) . ?
N2 C14 1.464(5) . ?
N2 C13 1.467(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12_$2 1.372(7) 2_656 ?
C11 C12 1.372(7) . ?
C12 C12_$2 1.362(8) 2_656 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Br1A^a C1A^a 1.875(7) . ?
Br2A^a C5A^a 1.863(8) . ?
F1A^a C4A^a 1.341(13) . ?
F2A^a C3A^a 1.346(12) . ?
F3A^a C2A^a 1.358(10) . ?
C1A^a C2A^a 1.34(2) . ?
C1A^a C6A^a 1.421(10) . ?
C2A^a C3A^a 1.41(3) . ?
C3A^a C4A^a 1.377(14) . ?
C4A^a C5A^a 1.393(12) . ?
C5A^a C6A^a 1.407(15) . ?
C6A^a C7 1.414(12) . ?
Br1B^b C1B^b 1.83(2) . ?
Br2B^b C5B^b 1.874(18) . ?
F1B^b C4B^b 1.34(3) . ?
F2B^b C3B^b 1.34(3) . ?
F3B^b C2B^b 1.39(3) . ?
C1B^b C6B^b 1.35(2) . ?
C1B^b C2B^b 1.57(5) . ?
C2B^b C3B^b 1.21(6) . ?
C3B^b C4B^b 1.39(3) . ?
C4B^b C5B^b 1.36(4) . ?
C5B^b C6B^b 1.41(4) . ?
C6B^b C7 1.67(3) . ?
F4 C8 1.333(4) . ?
F5 C9 1.339(4) . ?
C7 C9_$3 1.382(5) 7_566 ?
C7 C8 1.387(5) . ?
C8 C9 1.390(6) . ?

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
C11 N1 C10 119.8(3) . . ?
C11 N1 C10_$2 119.8(3) . 2_656 ?
C10 N1 C10_$2 120.3(5) . 2_656 ?
C12 N2 C14 118.5(4) . . ?
C12 N2 C13 119.3(4) . . ?
C14 N2 C13 117.7(3) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12_$2 150.2(2) . 2_656 ?
N1 C11 C12 150.2(2) . . ?
C12 C11 C12 59.5(4) 2_656 . ?
N2 C12 C12_$2 151.0(2) . 2_656 ?
N2 C12 C11 148.5(4) . . ?
C12 C12 C11 60.2(2) 2_656 . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2A^a C1A^a C6A^a 120.0(10) . . ?
C2A^a C1A^a Br1A^a 120.2(9) . . ?
C6A^a C1A^a Br1A^a 119.8(9) . . ?
C1A^a C2A^a F3A^a 122.4(17) . . ?
C1A^a C2A^a C3A^a 122.0(9) . . ?
F3A^a C2A^a C3A^a 115.7(15) . . ?
F2A^a C3A^a C4A^a 119.6(11) . . ?
F2A^a C3A^a C2A^a 121.6(12) . . ?
C4A^a C3A^a C2A^a 118.8(10) . . ?
F1A^a C4A^a C3A^a 118.5(9) . . ?
F1A^a C4A^a C5A^a 120.8(10) . . ?
C3A^a C4A^a C5A^a 120.6(9) . . ?
C4A^a C5A^a C6A^a 119.8(8) . . ?
C4A^a C5A^a Br2A^a 119.7(8) . . ?
C6A^a C5A^a Br2A^a 120.5(6) . . ?
C5A^a C6A^a C7 121.2(5) . . ?
C5A^a C6A^a C1A^a 118.7(10) . . ?
C7 C6A^a C1A^a 120.0(9) . . ?
C6B^b C1B^b C2B^b 108(2) . . ?
C6B^b C1B^b Br1B^b 128(2) . . ?
C2B^b C1B^b Br1B^b 124(2) . . ?
C3B^b C2B^b F3B^b 129(3) . . ?
C3B^b C2B^b C1B^b 123(2) . . ?
F3B^b C2B^b C1B^b 108(3) . . ?
C2B^b C3B^b F2B^b 116(2) . . ?
C2B^b C3B^b C4B^b 124(3) . . ?
F2B^b C3B^b C4B^b 119(3) . . ?
F1B^b C4B^b C5B^b 120(3) . . ?
F1B^b C4B^b C3B^b 121(3) . . ?
C5B^b C4B^b C3B^b 119(2) . . ?
C4B^b C5B^b C6B^b 117(2) . . ?
C4B^b C5B^b Br2B^b 120(2) . . ?
C6B^b C5B^b Br2B^b 123.0(15) . . ?
C1B^b C6B^b C5B^b 128(2) . . ?
C1B^b C6B^b C7 117(2) . . ?
C5B^b C6B^b C7 115.0(14) . . ?
C9 C7 C8 117.9(4) 7_566 . ?
C9 C7 C6A^a 119.9(5) 7_566 . ?
C8 C7 C6A^a 121.9(5) . . ?
C9 C7 C6B^b 124.3(10) 7_566 . ?
C8 C7 C6B^b 117.3(10) . . ?
F4 C8 C7 120.3(3) . . ?
F4 C8 C9 119.0(3) . . ?
C7 C8 C9 120.8(3) . . ?
F5 C9 C7_$3 119.4(4) . 7_566 ?
F5 C9 C8 119.3(3) . . ?
C7 C9 C8 121.3(4) 7_566 . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.128


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of dichloromethane'
####################################################################### 
# 
# 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_JS-1-4-2Br4-Br
_database_code_depnum_ccdc_archive 'CCDC 2183892'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Br2 F12'
_chemical_formula_weight         603.98

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.8665(2)
_cell_length_b                   20.2579(3)
_cell_length_c                   22.2780(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3550.19(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      66.5

_exptl_crystal_description       'cut plate'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.038
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 11 0.0176
5 0 -2 0.0193
-1 -8 -11 0.0195
0 7 -13 0.0231
0 -12 6 0.0241
-2 8 11 0.0099
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
0.3373 8.3560 11.1264 0.2006 -0.3673 -0.9082
5.0364 -0.0252 -2.3876 0.4196 -0.7725 0.4767
-0.9296 -8.3591 -10.8539 -0.2501 0.4584 0.8528
0.2004 6.5758 -12.5014 -0.8128 -0.4416 0.3800
-0.1836 -11.7619 6.4509 0.7507 0.6422 0.1553
-1.7977 7.6777 10.5673 -0.0205 -0.0187 -0.9996
_exptl_absorpt_coefficient_mu    7.029
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.703
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      169.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            12960
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.969
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_full        66.494
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3127
_reflns_number_gt                2844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1046029000
_diffrn_orient_matrix_UB_12      -0.0405879000
_diffrn_orient_matrix_UB_13      0.0453433000
_diffrn_orient_matrix_UB_21      -0.1500039000
_diffrn_orient_matrix_UB_22      -0.0480685000
_diffrn_orient_matrix_UB_23      0.0076324000
_diffrn_orient_matrix_UB_31      0.0699129000
_diffrn_orient_matrix_UB_32      -0.0426534000
_diffrn_orient_matrix_UB_33      -0.0517114000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  19.00   0.50    0.83    --  -47.45  75.00 -66.00  176
  2  ω   -134.00 -96.00   0.50    3.34    --  -86.25 -95.00  70.00   76
  3  ω    -48.00 -23.00   0.50    3.34    --  -86.25  55.00  81.00   50
  4  ω     41.00  66.00   0.50    3.34    --  106.49 -55.00 -61.00   50
  5  ω     89.00 178.00   0.50    3.34    --  106.49  75.00 -66.00  178
  6  ω   -118.00 -87.00   0.50    0.83    --  -47.45-125.00-120.00   62
  7  ω    -23.00   6.00   0.50    0.83    --  -47.45  19.00 150.00   58
  8  ω    -11.00  27.00   0.50    0.83    --   47.45 -19.00 150.00   76
  9  ω     35.00  65.00   0.50    3.34    --  106.49 -61.00  90.00   60
 10  ω    114.00 140.00   0.50    3.34    --  106.49  30.00  60.00   52
 11  ω    146.00 178.00   0.50    3.34    --  106.49  30.00  60.00   64
 12  ω     47.00  73.00   0.50    3.34    --  106.49 -61.00 150.00   52
 13  ω     37.00  74.00   0.50    3.34    --  106.49 -61.00   0.00   74
 14  ω     45.00  70.00   0.50    3.34    --  106.49 -61.00  60.00   50
 15  ω     36.00  71.00   0.50    3.34    --  106.49 -61.00-180.00   70
 16  ω     34.00  59.00   0.50    3.34    --  106.49 -61.00-150.00   50
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+10.9787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3127
_refine_ls_number_parameters     357
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
F5 F 0.1663(3) 0.33064(13) 0.63345(15) 0.0494(7) Uani 1 1 d . . . . .
F6 F 0.4073(3) 0.23840(11) 0.63131(13) 0.0443(7) Uani 1 1 d . . . . .
F7 F 0.8261(3) 0.40432(12) 0.62030(13) 0.0451(7) Uani 1 1 d . . . . .
F8 F 0.5843(3) 0.49667(11) 0.62108(12) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.3658(5) 0.4165(2) 0.62786(19) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.5376(5) 0.43262(19) 0.6234(2) 0.0319(9) Uani 1 1 d . . . . .
C9 C 0.6623(5) 0.3852(2) 0.62296(19) 0.0324(9) Uani 1 1 d . . . . .
C10 C 0.6244(5) 0.3186(2) 0.62560(18) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.4540(6) 0.3017(2) 0.6284(2) 0.0333(9) Uani 1 1 d . . . . .
C12 C 0.3286(5) 0.3498(2) 0.6295(2) 0.0354(10) Uani 1 1 d . . . . .
C1A C 0.1760(7) 0.5081(3) 0.5895(3) 0.0341(12) Uani 0.8188(18) 1 d . . P A 1
C2A C 0.0507(10) 0.5558(4) 0.5996(3) 0.0407(18) Uani 0.8188(18) 1 d . . P A 1
C3A C -0.0180(8) 0.5630(4) 0.6556(4) 0.0440(16) Uani 0.8188(18) 1 d . . P A 1
C4A C 0.0327(7) 0.5240(3) 0.7016(3) 0.0397(13) Uani 0.8188(18) 1 d . . P A 1
C5A C 0.1548(8) 0.4762(3) 0.6918(3) 0.0360(14) Uani 0.8188(18) 1 d . . P A 1
C6A C 0.2307(10) 0.4664(3) 0.6361(3) 0.0300(15) Uani 0.8188(18) 1 d . . P A 1
F1A F 0.0019(5) 0.59654(19) 0.5557(2) 0.0617(10) Uani 0.8188(18) 1 d . . P A 1
F2A F -0.1379(5) 0.60970(18) 0.66452(19) 0.0597(10) Uani 0.8188(18) 1 d . . P A
1
F3A F -0.0329(5) 0.53288(18) 0.75660(17) 0.0590(10) Uani 0.8188(18) 1 d . . P A
1
F4A F 0.1463(5) 0.43191(17) 0.73435(15) 0.0261(8) Uani 0.8188(18) 1 d . . P A 1
Br1A Br 0.26814(10) 0.49965(5) 0.51246(4) 0.0479(2) Uani 0.8188(18) 1 d . . P A
1
C13A C 0.7588(11) 0.2679(4) 0.6293(3) 0.0324(16) Uani 0.904(2) 1 d D . P B 1
C14A C 0.8467(7) 0.2596(4) 0.6823(3) 0.0371(16) Uani 0.904(2) 1 d D . P B 1
C15A C 0.9697(7) 0.2113(3) 0.6899(3) 0.0415(10) Uani 0.904(2) 1 d D . P B 1
C16A C 1.0105(7) 0.1713(3) 0.6426(3) 0.0415(10) Uani 0.904(2) 1 d D . P B 1
C17A C 0.9266(8) 0.1781(3) 0.5889(3) 0.0425(14) Uani 0.904(2) 1 d D . P B 1
C18A C 0.8023(8) 0.2261(3) 0.5823(2) 0.0378(14) Uani 0.904(2) 1 d D . P B 1
F9A F 0.8386(6) 0.3020(3) 0.7295(2) 0.0419(12) Uani 0.904(2) 1 d . . P B 1
F10A F 1.0520(5) 0.20389(18) 0.74210(19) 0.0615(10) Uani 0.904(2) 1 d . . P B 1
F11A F 1.1308(4) 0.12470(16) 0.6485(2) 0.0592(10) Uani 0.904(2) 1 d . . P B 1
F12A F 0.9656(5) 0.13728(17) 0.54349(18) 0.0597(10) Uani 0.904(2) 1 d . . P B 1
Br2A Br 0.69023(10) 0.23322(3) 0.50766(3) 0.0505(2) Uani 0.904(2) 1 d . . P B 1
C1B C 0.139(5) 0.4781(19) 0.6653(15) 0.0360(14) Uani 0.1812(18) 1 d . . P A 2
C2B C 0.015(4) 0.5348(17) 0.6629(19) 0.0397(13) Uani 0.1812(18) 1 d . . P A 2
C3B C 0.007(5) 0.566(2) 0.617(3) 0.0440(16) Uani 0.1812(18) 1 d . . P A 2
C4B C 0.094(4) 0.5573(14) 0.5651(14) 0.0407(18) Uani 0.1812(18) 1 d . . P A 2
C5B C 0.235(4) 0.5052(14) 0.5628(13) 0.0341(12) Uani 0.1812(18) 1 d . . P A 2
C6B C 0.233(6) 0.475(2) 0.6153(17) 0.0300(15) Uani 0.1812(18) 1 d . . P A 2
F1B F -0.079(3) 0.5447(9) 0.7094(8) 0.0590(10) Uani 0.1812(18) 1 d . . P A 2
F2B F -0.114(2) 0.6182(8) 0.6084(9) 0.0597(10) Uani 0.1812(18) 1 d . . P A 2
F3B F 0.089(2) 0.5934(9) 0.5137(10) 0.067(5) Uani 0.1812(18) 1 d . . P A 2
F4B F 0.328(2) 0.4995(10) 0.5193(8) 0.0261(8) Uani 0.1812(18) 1 d . . P A 2
Br1B Br 0.2043(6) 0.4394(2) 0.7400(2) 0.0479(2) Uani 0.1812(18) 1 d . . P A 2
C13B C 0.777(14) 0.257(5) 0.620(3) 0.0324(16) Uani 0.096(2) 1 d D . P B 2
C14B C 0.767(9) 0.228(3) 0.564(3) 0.0378(14) Uani 0.096(2) 1 d D . P B 2
C15B C 0.892(8) 0.180(3) 0.565(3) 0.0425(14) Uani 0.096(2) 1 d D . P B 2
C16B C 0.987(8) 0.168(3) 0.616(3) 0.0415(10) Uani 0.096(2) 1 d D . P B 2
C17B C 1.002(7) 0.204(3) 0.669(2) 0.0415(10) Uani 0.096(2) 1 d D . P B 2
C18B C 0.882(9) 0.254(4) 0.670(3) 0.0371(16) Uani 0.096(2) 1 d D . P B 2
F9B F 0.745(5) 0.2586(17) 0.5081(15) 0.0419(12) Uani 0.096(2) 1 d . . P B 2
F10B F 0.909(5) 0.1405(17) 0.5106(18) 0.0597(10) Uani 0.096(2) 1 d . . P B 2
F11B F 1.115(4) 0.1193(16) 0.606(2) 0.0592(10) Uani 0.096(2) 1 d . . P B 2
F12B F 1.089(5) 0.1899(18) 0.7071(18) 0.0615(10) Uani 0.096(2) 1 d . . P B 2
Br2B Br 0.7977(16) 0.2968(7) 0.7357(6) 0.0505(2) Uani 0.096(2) 1 d . . P B 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
F5 C12 1.338(5) . ?
F6 C11 1.336(5) . ?
F7 C9 1.347(5) . ?
F8 C8 1.350(5) . ?
C7 C12 1.383(6) . ?
C7 C8 1.393(6) . ?
C7 C6A 1.478(9) . ?
C7 C6B 1.61(5) . ?
C8 C9 1.373(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.385(6) . ?
C10 C13A 1.475(8) . ?
C10 C13B 1.74(10) . ?
C11 C12 1.387(6) . ?
C1A C2A 1.399(10) . ?
C1A C6A 1.406(8) . ?
C1A Br1A 1.871(6) . ?
C2A F1A 1.336(8) . ?
C2A C3A 1.368(11) . ?
C3A F2A 1.351(7) . ?
C3A C4A 1.354(10) . ?
C4A F3A 1.342(8) . ?
C4A C5A 1.382(9) . ?
C5A F4A 1.306(7) . ?
C5A C6A 1.392(9) . ?
C13A C14A 1.378(7) . ?
C13A C18A 1.390(7) . ?
C14A F9A 1.359(9) . ?
C14A C15A 1.386(7) . ?
C15A F10A 1.340(7) . ?
C15A C16A 1.367(8) . ?
C16A F11A 1.343(6) . ?
C16A C17A 1.374(7) . ?
C17A F12A 1.342(7) . ?
C17A C18A 1.387(7) . ?
C18A Br2A 1.887(5) . ?
C1B C6B 1.34(5) . ?
C1B C2B 1.51(5) . ?
C1B Br1B 1.91(3) . ?
C2B C3B 1.21(7) . ?
C2B F1B 1.29(4) . ?
C3B C4B 1.35(6) . ?
C3B F2B 1.43(4) . ?
C4B F3B 1.36(4) . ?
C4B C5B 1.53(4) . ?
C5B F4B 1.22(4) . ?
C5B C6B 1.32(5) . ?
C13B C18B 1.386(16) . ?
C13B C14B 1.386(16) . ?
C14B C15B 1.386(16) . ?
C14B F9B 1.40(7) . ?
C15B C16B 1.383(16) . ?
C15B F10B 1.46(7) . ?
C16B C17B 1.383(16) . ?
C16B F11B 1.43(7) . ?
C17B F12B 1.13(6) . ?
C17B C18B 1.386(16) . ?
C18B Br2B 1.82(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C7 C8 115.8(4) . . ?
C12 C7 C6A 120.8(4) . . ?
C8 C7 C6A 123.1(4) . . ?
C12 C7 C6B 126.0(15) . . ?
C8 C7 C6B 116.5(15) . . ?
F8 C8 C9 118.6(4) . . ?
F8 C8 C7 119.5(4) . . ?
C9 C8 C7 122.0(4) . . ?
F7 C9 C8 118.8(4) . . ?
F7 C9 C10 119.3(4) . . ?
C8 C9 C10 121.9(4) . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C13A 121.8(5) . . ?
C11 C10 C13A 121.3(5) . . ?
C9 C10 C13B 123(4) . . ?
C11 C10 C13B 120(4) . . ?
F6 C11 C10 120.3(4) . . ?
F6 C11 C12 118.6(4) . . ?
C10 C11 C12 121.1(4) . . ?
F5 C12 C7 119.2(4) . . ?
F5 C12 C11 118.4(4) . . ?
C7 C12 C11 122.4(4) . . ?
C2A C1A C6A 120.8(6) . . ?
C2A C1A Br1A 118.9(5) . . ?
C6A C1A Br1A 120.3(5) . . ?
F1A C2A C3A 119.3(8) . . ?
F1A C2A C1A 120.8(6) . . ?
C3A C2A C1A 119.9(7) . . ?
F2A C3A C4A 120.2(7) . . ?
F2A C3A C2A 119.0(8) . . ?
C4A C3A C2A 120.8(7) . . ?
F3A C4A C3A 120.0(6) . . ?
F3A C4A C5A 120.3(6) . . ?
C3A C4A C5A 119.7(7) . . ?
F4A C5A C4A 109.4(5) . . ?
F4A C5A C6A 124.9(6) . . ?
C4A C5A C6A 122.6(6) . . ?
C5A C6A C1A 116.3(7) . . ?
C5A C6A C7 121.1(5) . . ?
C1A C6A C7 122.6(6) . . ?
C14A C13A C18A 116.6(6) . . ?
C14A C13A C10 119.5(4) . . ?
C18A C13A C10 123.9(6) . . ?
F9A C14A C13A 124.2(5) . . ?
F9A C14A C15A 112.6(6) . . ?
C13A C14A C15A 122.7(6) . . ?
F10A C15A C16A 119.2(5) . . ?
F10A C15A C14A 121.5(5) . . ?
C16A C15A C14A 119.3(6) . . ?
F11A C16A C15A 120.5(5) . . ?
F11A C16A C17A 119.6(6) . . ?
C15A C16A C17A 119.9(5) . . ?
F12A C17A C16A 119.0(6) . . ?
F12A C17A C18A 120.9(6) . . ?
C16A C17A C18A 120.1(5) . . ?
C17A C18A C13A 121.4(6) . . ?
C17A C18A Br2A 118.4(4) . . ?
C13A C18A Br2A 120.2(5) . . ?
C6B C1B C2B 111(3) . . ?
C6B C1B Br1B 124(3) . . ?
C2B C1B Br1B 121(3) . . ?
C3B C2B F1B 125(4) . . ?
C3B C2B C1B 117(3) . . ?
F1B C2B C1B 117(4) . . ?
C2B C3B C4B 129(4) . . ?
C2B C3B F2B 122(5) . . ?
C4B C3B F2B 109(5) . . ?
C3B C4B F3B 129(3) . . ?
C3B C4B C5B 119(3) . . ?
F3B C4B C5B 111(3) . . ?
F4B C5B C6B 132(3) . . ?
F4B C5B C4B 122(3) . . ?
C6B C5B C4B 106(3) . . ?
C5B C6B C1B 137(4) . . ?
C5B C6B C7 119(3) . . ?
C1B C6B C7 104(3) . . ?
C18B C13B C14B 138(9) . . ?
C18B C13B C10 112(5) . . ?
C14B C13B C10 109(5) . . ?
C15B C14B C13B 104(7) . . ?
C15B C14B F9B 115(6) . . ?
C13B C14B F9B 128(7) . . ?
C16B C15B C14B 122(6) . . ?
C16B C15B F10B 123(5) . . ?
C14B C15B F10B 116(5) . . ?
C15B C16B C17B 130(6) . . ?
C15B C16B F11B 111(5) . . ?
C17B C16B F11B 117(5) . . ?
F12B C17B C16B 123(6) . . ?
F12B C17B C18B 126(6) . . ?
C16B C17B C18B 111(6) . . ?
C13B C18B C17B 115(8) . . ?
C13B C18B Br2B 114(5) . . ?
C17B C18B Br2B 128(5) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of pentane'
####################################################################### 
# 
# 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_js-pbr4i
_database_code_depnum_ccdc_archive 'CCDC 2183889'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 Br4 F10, C9 H18 N3, I'
_chemical_formula_sum            'C27 H18 Br4 F10 I N3'
_chemical_formula_weight         1020.98

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   20.3907(4)
_cell_length_b                   7.68010(10)
_cell_length_c                   42.9380(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6724.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5995
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      66.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.057
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-33 0 -43 0.0349
20 12 0 0.0384
-20 -12 0 0.0243
33 0 43 0.0285
-20 12 0 0.0328
20 -12 0 0.0238
-2 2 -5 0.0205
0 0 0 0.0275
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
-33.0209 0.0189 -43.0536 -2.2447 -1.8834 0.1420
20.0230 11.9805 0.0650 0.5445 1.5296 2.3300
-20.0230 -11.9805 -0.0650 -0.5445 -1.5296 -2.3300
33.0209 -0.0189 43.0536 2.2447 1.8834 -0.1420
-20.0471 12.0043 -0.0500 -0.4041 -1.3412 2.4736
20.0471 -12.0043 0.0500 0.4041 1.3412 -2.4736
-1.9668 2.2325 -4.9811 -0.2029 -0.0673 0.4567
-0.0116 -0.2317 -0.0002 -0.0016 -0.0027 -0.0464
_exptl_absorpt_coefficient_mu    13.782
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_oxdiff_exptl_absorpt_empirical_full_max 2.104
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      169.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            39157
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         66.496
_diffrn_reflns_theta_full        66.496
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5995
_reflns_number_gt                5328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235784000
_diffrn_orient_matrix_UB_12      0.0058554000
_diffrn_orient_matrix_UB_13      0.0340557000
_diffrn_orient_matrix_UB_21      0.0716818000
_diffrn_orient_matrix_UB_22      0.0079351000
_diffrn_orient_matrix_UB_23      -0.0112294000
_diffrn_orient_matrix_UB_31      -0.0034626000
_diffrn_orient_matrix_UB_32      0.2002735000
_diffrn_orient_matrix_UB_33      -0.0005552000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  26.00   0.50    1.30    --  -47.45   5.00 -34.00  114
  2  ω    -40.00   8.00   0.50    1.30    --  -47.45  38.00   0.00   96
  3  ω    -48.00 -23.00   0.50    7.50    --  -86.25  45.00 -90.00   50
  4  ω    -54.00 -14.00   0.50    7.50    --  -86.25  61.00-180.00   80
  5  ω    -86.00 -44.00   0.50    7.50    --  -86.25 125.00  60.00   84
  6  ω   -120.00 -25.00   0.50    1.30    --  -47.45  -5.00 149.00  190
  7  ω    -18.00   7.00   0.50    1.30    --   47.45  -5.00 149.00   50
  8  ω     44.00  70.00   0.50    7.50    --  106.49 -61.00  30.00   52
  9  ω     77.00 105.00   0.50    7.50    --  106.49 -94.00 -30.00   56
 10  ω     73.00  99.00   0.50    7.50    --  106.49-125.00  60.00   52
 11  ω     86.00 111.00   0.50    7.50    --  106.49-125.00 150.00   50
 12  ω     41.00  72.00   0.50    7.50    --  106.49-125.00 150.00   62
 13  ω     35.00  62.00   0.50    7.50    --  106.49 -61.00   0.00   54
 14  ω     45.00  70.00   0.50    7.50    --  106.49 -61.00 -60.00   50
 15  ω     34.00  59.00   0.50    7.50    --  106.49 -61.00-120.00   50
 16  ω     77.00 108.00   0.50    7.50    --  106.49 -77.00-150.00   62
 17  ω     60.00  86.00   0.50    1.30    --   47.45   5.00 -34.00   52
 18  ω     66.00 178.00   0.50    7.50    --  106.49   5.00 -34.00  224
 19  ω    140.00 177.00   0.50    7.50    --  106.49  15.00-150.00   74
 20  ω    128.00 153.00   0.50    7.50    --  106.49  45.00-180.00   50
 21  ω    110.00 136.00   0.50    7.50    --  106.49  15.00-150.00   52
 22  ω     39.00  64.00   0.50    7.50    --  106.49 -77.00-150.00   50
 23  ω     36.00  62.00   0.50    7.50    --  106.49 -61.00 -30.00   52
 24  ω     34.00  68.00   0.50    7.50    --  106.49 -94.00 -30.00   68
 25  ω   -132.00 -92.00   0.50    7.50    --  -86.25  -5.00 149.00   80
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+20.2053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5995
_refine_ls_number_parameters     532
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I2 I 0.14272(3) 0.250000 0.500000 0.04968(14) Uani 1 2 d S T P . .
N1 N 0.2738(4) 0.750000 0.500000 0.073(2) Uani 1 2 d S T P . .
N2 N 0.1173(2) 0.6735(6) 0.45959(11) 0.0531(11) Uani 1 1 d . . . . .
C19 C 0.3104(4) 0.6875(11) 0.4729(2) 0.099(3) Uani 1 1 d . . . . .
H19A H 0.328557 0.787078 0.461534 0.149 Uiso 1 1 calc R U . . .
H19B H 0.280939 0.621948 0.459214 0.149 Uiso 1 1 calc R U . . .
H19C H 0.346191 0.611721 0.479843 0.149 Uiso 1 1 calc R U . . .
C20 C 0.2080(4) 0.750000 0.500000 0.058(2) Uani 1 2 d S T P . .
C21 C 0.1496(3) 0.7193(7) 0.48532(15) 0.0492(13) Uani 1 1 d . . . . .
C22 C 0.0466(3) 0.6423(10) 0.46133(15) 0.0648(17) Uani 1 1 d . . . . .
H22A H 0.026450 0.668830 0.441155 0.097 Uiso 1 1 calc R U . . .
H22B H 0.027388 0.717302 0.477400 0.097 Uiso 1 1 calc R U . . .
H22C H 0.038528 0.520054 0.466612 0.097 Uiso 1 1 calc R U . . .
C23 C 0.1511(4) 0.6065(9) 0.43283(15) 0.0693(18) Uani 1 1 d . . . . .
H23A H 0.122512 0.614942 0.414532 0.104 Uiso 1 1 calc R U . . .
H23B H 0.162689 0.484327 0.436424 0.104 Uiso 1 1 calc R U . . .
H23C H 0.191035 0.674461 0.429259 0.104 Uiso 1 1 calc R U . . .
F4 F 0.26753(16) 0.0097(4) 0.38318(8) 0.0537(8) Uani 1 1 d . . . . .
F5 F 0.32705(17) 0.5964(4) 0.39160(9) 0.0676(10) Uani 1 1 d . . . . .
F6 F 0.21363(19) 0.6907(4) 0.36402(10) 0.0699(10) Uani 1 1 d . . . . .
F7 F 0.12652(18) 0.4473(4) 0.34651(9) 0.0628(9) Uani 1 1 d . . . . .
C7 C 0.3000(3) 0.2997(7) 0.38772(13) 0.0461(13) Uani 1 1 d . . . . .
C8 C 0.2851(3) 0.4730(7) 0.38287(15) 0.0535(15) Uani 1 1 d . . . . .
C9 C 0.2271(3) 0.5212(7) 0.36870(15) 0.0554(15) Uani 1 1 d . . . . .
C10 C 0.1827(3) 0.3964(7) 0.35973(13) 0.0483(13) Uani 1 1 d . . . . .
C11 C 0.1948(3) 0.2209(6) 0.36457(12) 0.0427(12) Uani 1 1 d . . . . .
C12 C 0.2539(3) 0.1802(7) 0.37842(13) 0.0455(13) Uani 1 1 d . . . . .
Br1A Br 0.40692(16) 0.2897(3) 0.33637(8) 0.0742(8) Uani 0.619(9) 1 d . . P A 1
Br2A Br 0.2881(3) 0.1927(10) 0.45617(18) 0.0514(8) Uani 0.619(9) 1 d . . P A 1
Br3A Br 0.2080(3) 0.1177(10) 0.29642(18) 0.0558(10) Uani 0.58(3) 1 d . . P B 1
Br4A Br 0.1072(4) 0.0890(10) 0.4166(2) 0.0413(8) Uani 0.58(3) 1 d . . P B 1
F1A F 0.5308(5) 0.201(2) 0.3731(3) 0.114(4) Uani 0.619(9) 1 d D . P A 1
F2A F 0.5422(6) 0.103(3) 0.4332(3) 0.105(4) Uani 0.619(9) 1 d D . P A 1
F3A F 0.4372(9) 0.101(3) 0.4705(3) 0.085(3) Uani 0.619(9) 1 d D . P A 1
F8A F 0.01471(19) -0.1710(5) 0.38828(9) 0.0757(11) Uani 0.58(3) 1 d . . P B 1
F9A F 0.010(2) -0.280(4) 0.3256(8) 0.073(6) Uani 0.58(3) 1 d . . P B 1
F10A F 0.0827(16) -0.132(4) 0.2853(3) 0.077(7) Uani 0.58(3) 1 d D . P B 1
C1A C 0.4169(10) 0.248(3) 0.3795(3) 0.056(4) Uani 0.619(9) 1 d . . P A 1
C2A C 0.4761(5) 0.1950(18) 0.3910(3) 0.064(2) Uani 0.619(9) 1 d D . P A 1
C3A C 0.4841(6) 0.155(2) 0.4226(4) 0.060(3) Uani 0.619(9) 1 d D . P A 1
C4A C 0.4303(7) 0.151(2) 0.4414(3) 0.064(2) Uani 0.619(9) 1 d D . P A 1
C5A C 0.3719(10) 0.194(3) 0.4299(6) 0.045(3) Uani 0.619(9) 1 d . . P A 1
C6A C 0.3636(3) 0.2471(8) 0.40174(18) 0.0587(16) Uani 0.619(9) 1 d . . P A 1
C13A C 0.1462(3) 0.0874(6) 0.35509(13) 0.0446(12) Uani 0.58(3) 1 d . . P B 1
C14A C 0.1037(3) 0.0172(7) 0.37686(13) 0.0474(11) Uani 0.58(3) 1 d . . P B 1
C15A C 0.0579(3) -0.1032(8) 0.36761(15) 0.0585(11) Uani 0.58(3) 1 d . . P B 1
C16A C 0.0529(3) -0.1527(8) 0.33703(16) 0.0625(17) Uani 0.58(3) 1 d D . P B 1
C17A C 0.0956(3) -0.0849(7) 0.31519(15) 0.0585(11) Uani 0.58(3) 1 d D . P B 1
C18A C 0.1455(7) 0.027(2) 0.3238(7) 0.0474(11) Uani 0.58(3) 1 d D . P B 1
Br1B Br 0.4299(4) 0.3118(7) 0.3488(2) 0.1039(16) Uani 0.381(9) 1 d . . P A 2
Br2B Br 0.2962(6) 0.1836(19) 0.4610(3) 0.064(2) Uani 0.381(9) 1 d . . P A 2
Br3B Br 0.1970(8) 0.1125(14) 0.2917(3) 0.073(2) Uani 0.42(3) 1 d . . P B 2
Br4B Br 0.1135(5) 0.0706(14) 0.4231(3) 0.0393(10) Uani 0.42(3) 1 d . . P B 2
F1B F 0.5401(8) 0.198(4) 0.3908(5) 0.114(4) Uani 0.381(9) 1 d D . P A 2
F2B F 0.5382(11) 0.104(5) 0.4494(5) 0.105(4) Uani 0.381(9) 1 d D . P A 2
F3B F 0.4225(17) 0.080(6) 0.4802(6) 0.085(3) Uani 0.381(9) 1 d D . P A 2
F8B F 0.01471(19) -0.1710(5) 0.38828(9) 0.0757(11) Uani 0.42(3) 1 d . . P B 2
F9B F 0.006(3) -0.253(6) 0.3323(12) 0.078(9) Uani 0.42(3) 1 d . . P B 2
F10B F 0.098(2) -0.150(5) 0.2861(4) 0.072(8) Uani 0.42(3) 1 d D . P B 2
C1B C 0.4269(18) 0.241(6) 0.3915(6) 0.056(4) Uani 0.381(9) 1 d . . P A 2
C2B C 0.4836(10) 0.194(4) 0.4072(7) 0.064(2) Uani 0.381(9) 1 d D . P A 2
C3B C 0.4788(11) 0.137(4) 0.4371(5) 0.060(3) Uani 0.381(9) 1 d D . P A 2
C4B C 0.4185(12) 0.134(4) 0.4508(6) 0.064(2) Uani 0.381(9) 1 d D . P A 2
C5B C 0.3574(19) 0.191(6) 0.4371(11) 0.045(3) Uani 0.381(9) 1 d . . P A 2
C6B C 0.3636(3) 0.2471(8) 0.40174(18) 0.0587(16) Uani 0.381(9) 1 d . . P A 2
C13B C 0.1462(3) 0.0874(6) 0.35509(13) 0.0446(12) Uani 0.42(3) 1 d . . P B 2
C14B C 0.1037(3) 0.0172(7) 0.37686(13) 0.0474(11) Uani 0.42(3) 1 d . . P B 2
C15B C 0.0579(3) -0.1032(8) 0.36761(15) 0.0585(11) Uani 0.42(3) 1 d . . P B 2
C16B C 0.0529(3) -0.1527(8) 0.33703(16) 0.0625(17) Uani 0.42(3) 1 d D . P B 2
C17B C 0.0956(3) -0.0849(7) 0.31519(15) 0.0585(11) Uani 0.42(3) 1 d D . P B 2
C18B C 0.1381(10) 0.042(3) 0.3244(9) 0.0474(11) Uani 0.42(3) 1 d D . P B 2
N3A N 0.2350(7) 0.6791(14) 0.250000 0.074(4) Uani 0.652(8) 2 d S T P C 1
N5A N 0.3803(4) 0.8356(11) 0.29206(18) 0.061(2) Uani 0.652(8) 1 d . . P C 1
C24A C 0.3496(3) 0.7978(8) 0.26601(14) 0.0562(15) Uani 0.652(8) 1 d . . P C 1
C25A C 0.2951(7) 0.7489(16) 0.250000 0.056(3) Uani 0.652(8) 2 d S T P C 1
C26A C 0.2090(6) 0.6083(15) 0.2795(3) 0.087(4) Uani 0.652(8) 1 d . . P C 1
H26A H 0.164453 0.564234 0.276098 0.130 Uiso 0.652(8) 1 calc R U P C 1
H26B H 0.208054 0.700503 0.295238 0.130 Uiso 0.652(8) 1 calc R U P C 1
H26C H 0.237227 0.513124 0.286642 0.130 Uiso 0.652(8) 1 calc R U P C 1
C27A C 0.3479(16) 0.800(4) 0.3197(5) 0.072(4) Uani 0.652(8) 1 d . . P C 1
H27A H 0.375412 0.834390 0.337326 0.087 Uiso 0.652(8) 1 calc R U P C 1
H27B H 0.338711 0.674610 0.320938 0.087 Uiso 0.652(8) 1 calc R U P C 1
H27C H 0.306514 0.864611 0.320315 0.087 Uiso 0.652(8) 1 calc R U P C 1
C28A C 0.4490(6) 0.892(2) 0.2915(3) 0.085(4) Uani 0.652(8) 1 d . . P C 1
H28A H 0.465291 0.903216 0.312850 0.127 Uiso 0.652(8) 1 calc R U P C 1
H28B H 0.452244 1.004763 0.280900 0.127 Uiso 0.652(8) 1 calc R U P C 1
H28C H 0.475398 0.805695 0.280265 0.127 Uiso 0.652(8) 1 calc R U P C 1
I1A I 0.3453(3) 0.2862(5) 0.250000 0.0621(7) Uani 0.725(17) 2 d S T P D 1
N3B N 0.4636(8) 0.919(3) 0.250000 0.049(5) Uani 0.348(8) 2 d S T P C 2
N5B N 0.3200(8) 0.747(2) 0.2929(4) 0.066(5) Uani 0.348(8) 1 d . . P C 2
C24B C 0.3496(3) 0.7978(8) 0.26601(14) 0.0562(15) Uani 0.348(8) 1 d . . P C 2
C25B C 0.4043(16) 0.842(3) 0.250000 0.063(8) Uani 0.348(8) 2 d S T P C 2
C26B C 0.4890(10) 0.989(3) 0.2789(4) 0.061(5) Uani 0.348(8) 1 d . . P C 2
H26D H 0.536897 0.998458 0.277605 0.092 Uiso 0.348(8) 1 calc R U P C 2
H26E H 0.477196 0.911634 0.296157 0.092 Uiso 0.348(8) 1 calc R U P C 2
H26F H 0.470230 1.104825 0.282588 0.092 Uiso 0.348(8) 1 calc R U P C 2
C27B C 0.357(3) 0.777(9) 0.3267(12) 0.072(4) Uani 0.348(8) 1 d . . P C 2
H27D H 0.324644 0.812146 0.342358 0.108 Uiso 0.348(8) 1 calc R U P C 2
H27E H 0.390173 0.868806 0.324525 0.108 Uiso 0.348(8) 1 calc R U P C 2
H27F H 0.378242 0.668709 0.333247 0.108 Uiso 0.348(8) 1 calc R U P C 2
C28B C 0.2573(12) 0.656(3) 0.2935(6) 0.082(7) Uani 0.348(8) 1 d . . P C 2
H28D H 0.264341 0.534030 0.299615 0.122 Uiso 0.348(8) 1 calc R U P C 2
H28E H 0.237449 0.659310 0.272709 0.122 Uiso 0.348(8) 1 calc R U P C 2
H28F H 0.227979 0.711894 0.308492 0.122 Uiso 0.348(8) 1 calc R U P C 2
I1B I 0.3633(4) 0.3072(10) 0.250000 0.0621(7) Uani 0.275(17) 2 d S T P D 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
N1 C20 1.343(11) . ?
N1 C19 1.463(9) 4_566 ?
N1 C19 1.463(9) . ?
N2 C21 1.333(8) . ?
N2 C23 1.435(8) . ?
N2 C22 1.464(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.367(9) . ?
C20 C21 1.367(9) 4_566 ?
C21 C21 1.347(12) 4_566 ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F4 C12 1.354(6) . ?
F5 C8 1.330(6) . ?
F6 C9 1.345(6) . ?
F7 C10 1.337(7) . ?
C7 C12 1.373(8) . ?
C7 C8 1.381(8) . ?
C7 C6B 1.486(9) . ?
C7 C6A 1.486(9) . ?
C8 C9 1.382(9) . ?
C9 C10 1.374(8) . ?
C10 C11 1.386(7) . ?
C11 C12 1.379(8) . ?
C11 C13B 1.484(7) . ?
C11 C13A 1.484(7) . ?
Br1A C1A 1.893(12) . ?
Br2A C5A 2.047(14) . ?
Br3A C18A 1.87(3) . ?
Br4A C14A 1.796(10) . ?
F1A C2A 1.355(11) . ?
F2A C3A 1.330(12) . ?
F3A C4A 1.315(13) . ?
F8A C15A 1.355(7) . ?
F9A C16A 1.40(4) . ?
F10A C17A 1.359(12) . ?
C1A C2A 1.37(2) . ?
C1A C6A 1.45(2) . ?
C2A C3A 1.398(17) . ?
C3A C4A 1.364(17) . ?
C4A C5A 1.33(3) . ?
C5A C6A 1.29(3) . ?
C13A C14A 1.384(8) . ?
C13A C18A 1.42(3) . ?
C14A C15A 1.373(8) . ?
C15A C16A 1.371(9) . ?
C16A C17A 1.381(8) . ?
C17A C18A 1.381(11) . ?
Br1B C1B 1.91(3) . ?
Br2B C5B 1.62(3) . ?
Br3B C18B 1.92(4) . ?
Br4B C14B 2.036(13) . ?
F1B C2B 1.351(17) . ?
F2B C3B 1.347(16) . ?
F3B C4B 1.327(17) . ?
F8B C15B 1.355(7) . ?
F9B C16B 1.25(6) . ?
F10B C17B 1.347(15) . ?
C1B C6B 1.37(4) . ?
C1B C2B 1.39(4) . ?
C2B C3B 1.36(3) . ?
C3B C4B 1.37(3) . ?
C4B C5B 1.45(6) . ?
C5B C6B 1.58(5) . ?
C13B C18B 1.37(4) . ?
C13B C14B 1.384(8) . ?
C14B C15B 1.373(8) . ?
C15B C16B 1.371(9) . ?
C16B C17B 1.381(8) . ?
C17B C18B 1.363(14) . ?
N3A C25A 1.339(19) . ?
N3A C26A 1.476(14) . ?
N3A C26A 1.476(14) 6_556 ?
N5A C24A 1.315(10) . ?
N5A C27A 1.39(3) . ?
N5A C28A 1.466(16) . ?
C24A C25A 1.359(14) . ?
C24A C24A 1.375(12) 6_556 ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
N3B C25B 1.35(4) . ?
N3B C26B 1.45(2) . ?
N3B C26B 1.45(2) 6_556 ?
N5B C24B 1.362(16) . ?
N5B C28B 1.46(3) . ?
N5B C27B 1.65(5) . ?
C24B C25B 1.35(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 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
C20 N1 C19 120.7(4) . 4_566 ?
C20 N1 C19 120.7(4) . . ?
C19 N1 C19 118.7(9) 4_566 . ?
C21 N2 C23 121.4(5) . . ?
C21 N2 C22 119.2(5) . . ?
C23 N2 C22 117.1(6) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 150.5(3) . . ?
N1 C20 C21 150.5(3) . 4_566 ?
C21 C20 C21 59.0(6) . 4_566 ?
N2 C21 C21 150.3(3) . 4_566 ?
N2 C21 C20 149.0(6) . . ?
C21 C21 C20 60.5(3) 4_566 . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C7 C8 116.8(6) . . ?
C12 C7 C6B 122.2(5) . . ?
C8 C7 C6B 121.0(5) . . ?
C12 C7 C6A 122.2(5) . . ?
C8 C7 C6A 121.0(5) . . ?
F5 C8 C7 120.2(6) . . ?
F5 C8 C9 118.9(5) . . ?
C7 C8 C9 120.9(5) . . ?
F6 C9 C10 120.0(6) . . ?
F6 C9 C8 120.0(5) . . ?
C10 C9 C8 120.1(5) . . ?
F7 C10 C9 118.6(5) . . ?
F7 C10 C11 120.1(5) . . ?
C9 C10 C11 121.3(6) . . ?
C12 C11 C10 116.2(5) . . ?
C12 C11 C13B 123.1(5) . . ?
C10 C11 C13B 120.8(5) . . ?
C12 C11 C13A 123.1(5) . . ?
C10 C11 C13A 120.8(5) . . ?
F4 C12 C7 117.5(5) . . ?
F4 C12 C11 117.6(5) . . ?
C7 C12 C11 124.9(5) . . ?
C2A C1A C6A 115.2(10) . . ?
C2A C1A Br1A 120.0(13) . . ?
C6A C1A Br1A 124.4(11) . . ?
F1A C2A C1A 120.9(13) . . ?
F1A C2A C3A 117.4(11) . . ?
C1A C2A C3A 121.2(11) . . ?
F2A C3A C4A 120.4(14) . . ?
F2A C3A C2A 120.1(12) . . ?
C4A C3A C2A 119.1(11) . . ?
F3A C4A C5A 121.5(13) . . ?
F3A C4A C3A 119.0(12) . . ?
C5A C4A C3A 119.5(13) . . ?
C6A C5A C4A 123.1(9) . . ?
C6A C5A Br2A 114.3(16) . . ?
C4A C5A Br2A 122.6(16) . . ?
C5A C6A C1A 121.5(11) . . ?
C5A C6A C7 125.5(9) . . ?
C1A C6A C7 112.9(8) . . ?
C14A C13A C18A 120.3(8) . . ?
C14A C13A C11 120.2(5) . . ?
C18A C13A C11 119.5(8) . . ?
C15A C14A C13A 119.5(5) . . ?
C15A C14A Br4A 120.6(5) . . ?
C13A C14A Br4A 119.9(5) . . ?
F8A C15A C16A 118.2(6) . . ?
F8A C15A C14A 120.8(6) . . ?
C16A C15A C14A 120.9(6) . . ?
C15A C16A C17A 119.9(6) . . ?
C15A C16A F9A 125.1(15) . . ?
C17A C16A F9A 114.8(15) . . ?
F10A C17A C18A 124.1(18) . . ?
F10A C17A C16A 114.8(14) . . ?
C18A C17A C16A 121.0(13) . . ?
C17A C18A C13A 117.7(18) . . ?
C17A C18A Br3A 124.4(17) . . ?
C13A C18A Br3A 117.7(7) . . ?
C6B C1B C2B 130(2) . . ?
C6B C1B Br1B 109.3(16) . . ?
C2B C1B Br1B 121(3) . . ?
F1B C2B C3B 124(2) . . ?
F1B C2B C1B 117(3) . . ?
C3B C2B C1B 119(2) . . ?
F2B C3B C2B 112(2) . . ?
F2B C3B C4B 129(2) . . ?
C2B C3B C4B 119(2) . . ?
F3B C4B C3B 111(2) . . ?
F3B C4B C5B 122(2) . . ?
C3B C4B C5B 126(2) . . ?
C4B C5B C6B 113.9(18) . . ?
C4B C5B Br2B 113(3) . . ?
C6B C5B Br2B 133(3) . . ?
C1B C6B C7 134.7(12) . . ?
C1B C6B C5B 112.1(18) . . ?
C7 C6B C5B 113.1(16) . . ?
C18B C13B C14B 118.4(11) . . ?
C18B C13B C11 121.2(11) . . ?
C14B C13B C11 120.2(5) . . ?
C15B C14B C13B 119.5(5) . . ?
C15B C14B Br4B 119.0(5) . . ?
C13B C14B Br4B 121.2(5) . . ?
F8B C15B C16B 118.2(6) . . ?
F8B C15B C14B 120.8(6) . . ?
C16B C15B C14B 120.9(6) . . ?
F9B C16B C15B 112(2) . . ?
F9B C16B C17B 127(2) . . ?
C15B C16B C17B 119.9(6) . . ?
F10B C17B C18B 121(2) . . ?
F10B C17B C16B 121.0(15) . . ?
C18B C17B C16B 118.3(17) . . ?
C17B C18B C13B 122(3) . . ?
C17B C18B Br3B 113(2) . . ?
C13B C18B Br3B 123.7(10) . . ?
C25A N3A C26A 118.5(8) . . ?
C25A N3A C26A 118.5(8) . 6_556 ?
C26A N3A C26A 118.1(14) . 6_556 ?
C24A N5A C27A 117.1(14) . . ?
C24A N5A C28A 120.4(8) . . ?
C27A N5A C28A 122.0(13) . . ?
N5A C24A C25A 151.7(7) . . ?
N5A C24A C24A 148.3(5) . 6_556 ?
C25A C24A C24A 59.6(4) . 6_556 ?
N3A C25A C24A 149.3(4) . 6_556 ?
N3A C25A C24A 149.3(4) . . ?
C24A C25A C24A 60.8(8) 6_556 . ?
N3A C26A H26A 109.5 . . ?
N3A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N3A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N5A C27A H27A 109.5 . . ?
N5A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N5A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N5A C28A H28A 109.5 . . ?
N5A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N5A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25B N3B C26B 119.0(10) . . ?
C25B N3B C26B 119.0(10) . 6_556 ?
C26B N3B C26B 118(2) . 6_556 ?
C24B N5B C28B 122.7(16) . . ?
C24B N5B C27B 120(3) . . ?
C28B N5B C27B 117(3) . . ?
C25B C24B N5B 150.3(12) . . ?
N3B C25B C24B 148.2(10) . . ?
N3B C26B H26D 109.5 . . ?
N3B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N3B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N5B C27B H27D 109.5 . . ?
N5B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N5B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N5B C28B H28D 109.5 . . ?
N5B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N5B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Slow evaporation of dichloromethane'
