#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:42:13 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557406
loop_
_publ_author_name
'Yuan, K.'
'Kahan, R. J.'
'Si, C.'
'Williams, A.'
'Kirschner, S.'
'Uzelac, M.'
'Zysman-Colman, E.'
'Ingleson, M. J.'
_publ_section_title
;
 The synthesis of brominated-boron-doped PAHs by alkyne 1,1-bromoboration:
 mechanistic and functionalisation studies
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3258
_journal_page_last               3267
_journal_paper_doi               10.1039/C9SC05404A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.5(C58 H54 B2 Br2), 0.5[C6H14], 0.5[C6H14]'
_chemical_formula_sum            'C64 H68 B2 Br2'
_chemical_formula_weight         1018.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-25 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.36(3)
_cell_angle_beta                 92.15(3)
_cell_angle_gamma                116.43(3)
_cell_formula_units_Z            2
_cell_length_a                   13.450(3)
_cell_length_b                   14.624(3)
_cell_length_c                   15.214(3)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.68
_cell_volume                     2675.1(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.398
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.189
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8797.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10942
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0790P)²+6.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7912
_reflns_number_total             10942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05404a2.cif
_cod_data_source_block           mi19004
_cod_depositor_comments
;Adding full bibliography for 1557396--1557406.cif.

 Adding full bibliography for 1557396--1557406.cif.
;
_cod_original_cell_volume        2675.1(11)
_cod_database_code               1557406
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C32, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38A, C40A, C39A, C41A, C38B, C40B, C39B, C41B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
C38A \\sim C40A \\sim C39A \\sim C41A \\sim C38B \\sim C40B \\sim C39B \\sim
C41B: within 2A with sigma of 0.012 and sigma for terminal atoms of 0.024
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with sigma of
0.012 and sigma for terminal atoms of 0.024
C57: within 2A with sigma of 0.016 and sigma for terminal atoms of 0.032
4. Others
 Sof(C38B)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C39B)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C38A)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C14(H14), C25(H25), C23(H23), C33(H33), C34(H34),
 C36(H36), C37(H37), C44(H44), C43(H43), C52(H52), C54(H54), C49(H49), C12(H12),
  C11(H11), C4(H4), C5(H5)
5.b Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C9(H9A,H9B,H9C), C8(H8A,H8B,
 H8C), C10(H10A,H10B,H10C), C40A(H40A,H40B,H40C), C39A(H39A,H39B,H39C),
 C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C39B(H39D,H39E,H39F), C41B(H41D,
 H41E,H41F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br2 Br 0.44871(4) 1.10822(4) 0.27471(4) 0.06634(19) Uani 1 1 d . . . . .
Br1 Br 0.97156(4) 0.59150(4) 0.22116(5) 0.0721(2) Uani 1 1 d . . . . .
C18 C 0.6145(3) 0.5022(3) 0.0760(3) 0.0379(9) Uani 1 1 d . . . . .
C19 C 0.7008(3) 0.6034(3) 0.0638(3) 0.0437(10) Uani 1 1 d . . . . .
C17 C 0.5106(3) 0.4685(3) 0.0307(3) 0.0380(9) Uani 1 1 d . . . . .
C2 C 0.7448(3) 0.4637(3) 0.1735(3) 0.0426(9) Uani 1 1 d . . . . .
C20 C 0.6792(4) 0.6636(3) 0.0067(4) 0.0546(12) Uani 1 1 d . . . . .
H20 H 0.735003 0.729020 -0.001000 0.065 Uiso 1 1 calc R . . . .
C13 C 0.6354(3) 0.4356(3) 0.1308(3) 0.0422(9) Uani 1 1 d . . . . .
C1 C 0.8293(4) 0.5588(3) 0.1663(3) 0.0492(11) Uani 1 1 d . . . . .
C16 C 0.4240(4) 0.3686(3) 0.0418(3) 0.0510(11) Uani 1 1 d . . . . .
C15 C 0.4456(4) 0.3066(4) 0.0995(4) 0.0743(18) Uani 1 1 d . . . . .
H15 H 0.389335 0.242207 0.109776 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5489(4) 0.3386(4) 0.1420(4) 0.0622(14) Uani 1 1 d . . . . .
H14 H 0.561253 0.294484 0.179006 0.075 Uiso 1 1 calc R . . . .
C26 C 0.9845(4) 0.7706(4) 0.0340(4) 0.0657(15) Uani 1 1 d . . . . .
C22 C 0.9161(4) 0.8334(4) 0.1552(4) 0.0650(15) Uani 1 1 d . . . . .
C21 C 0.9104(4) 0.7520(3) 0.1008(4) 0.0538(12) Uani 1 1 d . . . . .
C24 C 1.0720(5) 0.9511(4) 0.0754(5) 0.078(2) Uani 1 1 d . . . . .
C25 C 1.0634(4) 0.8710(5) 0.0218(5) 0.079(2) Uani 1 1 d . . . . .
H25 H 1.111230 0.883670 -0.023826 0.095 Uiso 1 1 calc R . . . .
C27 C 0.8340(5) 0.8152(4) 0.2238(5) 0.0793(18) Uani 1 1 d . . . . .
H27A H 0.765506 0.809118 0.196747 0.119 Uiso 1 1 calc GR . . . .
H27B H 0.862784 0.871550 0.266497 0.119 Uiso 1 1 calc GR . . . .
H27C H 0.820651 0.753315 0.252400 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.9984(5) 0.9329(4) 0.1413(5) 0.0727(18) Uani 1 1 d . . . . .
H23 H 1.003269 0.987288 0.177178 0.087 Uiso 1 1 calc R . . . .
C28 C 1.1592(6) 1.0604(5) 0.0643(6) 0.112(3) Uani 1 1 d . . . . .
H28A H 1.134403 1.107173 0.089187 0.168 Uiso 1 1 calc GR . . . .
H28B H 1.170001 1.072013 0.002744 0.168 Uiso 1 1 calc GR . . . .
H28C H 1.228033 1.071042 0.093787 0.168 Uiso 1 1 calc GR . . . .
C29 C 0.9781(5) 0.6859(5) -0.0258(5) 0.0798(17) Uani 1 1 d . . . . .
H29A H 0.980891 0.632783 0.008575 0.120 Uiso 1 1 calc GR . . . .
H29B H 1.039589 0.711326 -0.063352 0.120 Uiso 1 1 calc GR . . . .
H29C H 0.909616 0.658906 -0.061097 0.120 Uiso 1 1 calc GR . . . .
B1 B 0.8160(4) 0.6408(4) 0.1124(4) 0.0479(12) Uani 1 1 d . . . . .
B2 B 0.2962(4) 1.1510(4) 0.3854(4) 0.0482(12) Uani 1 1 d . . . . .
C47 C 0.1130(3) 1.0023(3) 0.4294(3) 0.0407(9) Uani 1 1 d . . . . .
C31 C 0.2441(3) 0.9671(3) 0.3359(3) 0.0441(10) Uani 1 1 d . . . . .
C46 C 0.0136(3) 0.9665(3) 0.4747(3) 0.0403(9) Uani 1 1 d . . . . .
C48 C 0.1873(3) 1.1104(3) 0.4339(3) 0.0419(9) Uani 1 1 d . . . . .
C42 C 0.1391(4) 0.9327(3) 0.3818(3) 0.0429(10) Uani 1 1 d . . . . .
C32 C 0.2686(3) 0.8882(2) 0.29097(19) 0.0460(9) Uani 1 1 d . U . . .
C33 C 0.3427(3) 0.8574(3) 0.33090(17) 0.0705(14) Uani 1 1 d G U . . .
H33 H 0.374963 0.884204 0.386599 0.085 Uiso 1 1 calc R . . . .
C34 C 0.3686(4) 0.7867(3) 0.2876(2) 0.0850(17) Uani 1 1 d G U . . .
H34 H 0.418218 0.766127 0.314294 0.102 Uiso 1 1 calc R . . . .
C35 C 0.3204(4) 0.7467(3) 0.2043(2) 0.0742(14) Uani 1 1 d G U . . .
C36 C 0.2463(3) 0.7775(3) 0.16440(18) 0.0615(11) Uani 1 1 d G U . . .
H36 H 0.214013 0.750697 0.108706 0.074 Uiso 1 1 calc R . . . .
C37 C 0.2204(3) 0.8482(3) 0.2077(2) 0.0564(11) Uani 1 1 d G U . . .
H37 H 0.170757 0.868774 0.181011 0.068 Uiso 1 1 calc R . . . .
C44 C -0.0330(4) 0.7931(3) 0.4218(3) 0.0487(11) Uani 1 1 d . . . . .
H44 H -0.081338 0.723649 0.417905 0.058 Uiso 1 1 calc R . . . .
C43 C 0.0653(4) 0.8287(3) 0.3793(3) 0.0483(11) Uani 1 1 d . . . . .
H43 H 0.082652 0.782524 0.348343 0.058 Uiso 1 1 calc R . . . .
C45 C -0.0613(4) 0.8596(3) 0.4707(3) 0.0459(10) Uani 1 1 d . . . . .
C50 C 0.3798(4) 1.2674(3) 0.3836(3) 0.0484(11) Uani 1 1 d . . . . .
C53 C 0.5345(4) 1.4734(4) 0.3736(4) 0.0638(14) Uani 1 1 d . . . . .
C51 C 0.3616(4) 1.3296(4) 0.3236(4) 0.0574(12) Uani 1 1 d . . . . .
C52 C 0.4407(5) 1.4315(4) 0.3196(4) 0.0682(15) Uani 1 1 d . . . . .
H52 H 0.428849 1.472205 0.278554 0.082 Uiso 1 1 calc R . . . .
C55 C 0.4753(4) 1.3096(4) 0.4405(4) 0.0587(13) Uani 1 1 d . . . . .
C57 C 0.2587(5) 1.2868(5) 0.2623(5) 0.091(2) Uani 1 1 d . U . . .
H57A H 0.196970 1.285112 0.293084 0.136 Uiso 1 1 calc GR . . . .
H57B H 0.242841 1.218708 0.242155 0.136 Uiso 1 1 calc GR . . . .
H57C H 0.270982 1.329221 0.212766 0.136 Uiso 1 1 calc GR . . . .
C58 C 0.6218(5) 1.5830(4) 0.3667(6) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.593209 1.618068 0.328508 0.138 Uiso 1 1 calc GR . . . .
H58B H 0.687290 1.583580 0.343141 0.138 Uiso 1 1 calc GR . . . .
H58C H 0.640174 1.616740 0.424095 0.138 Uiso 1 1 calc GR . . . .
C54 C 0.5509(4) 1.4139(4) 0.4345(4) 0.0681(16) Uani 1 1 d . . . . .
H54 H 0.613290 1.442686 0.473212 0.082 Uiso 1 1 calc R . . . .
C56 C 0.4957(6) 1.2455(6) 0.5065(5) 0.090(2) Uani 1 1 d . . . . .
H56A H 0.556438 1.288424 0.546683 0.135 Uiso 1 1 calc GR . . . .
H56B H 0.513852 1.196640 0.476940 0.135 Uiso 1 1 calc GR . . . .
H56C H 0.430095 1.210277 0.538535 0.135 Uiso 1 1 calc GR . . . .
C30 C 0.3158(4) 1.0678(4) 0.3372(3) 0.0505(11) Uani 1 1 d . . . . .
C49 C 0.1596(4) 1.1747(3) 0.4836(3) 0.0459(10) Uani 1 1 d . . . . .
H49 H 0.208227 1.244108 0.487145 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7706(5) 0.1126(4) 0.3294(4) 0.0695(15) Uani 1 1 d . . . . .
C9 C 0.6949(6) 0.0179(4) 0.2707(5) 0.094(2) Uani 1 1 d . . . . .
H9A H 0.694528 -0.042074 0.295344 0.141 Uiso 1 1 calc GR . . . .
H9B H 0.722354 0.025253 0.212678 0.141 Uiso 1 1 calc GR . . . .
H9C H 0.620668 0.011528 0.267562 0.141 Uiso 1 1 calc GR . . . .
C8 C 0.8910(6) 0.1270(5) 0.3311(6) 0.099(2) Uani 1 1 d . . . . .
H8A H 0.938254 0.188183 0.365277 0.148 Uiso 1 1 calc GR . . . .
H8B H 0.915196 0.132436 0.272091 0.148 Uiso 1 1 calc GR . . . .
H8C H 0.894729 0.069327 0.357098 0.148 Uiso 1 1 calc GR . . . .
C10 C 0.7257(7) 0.0940(6) 0.4216(5) 0.103(3) Uani 1 1 d . . . . .
H10A H 0.770928 0.151624 0.460376 0.155 Uiso 1 1 calc GR . . . .
H10B H 0.727636 0.033626 0.443187 0.155 Uiso 1 1 calc GR . . . .
H10C H 0.650528 0.085095 0.418953 0.155 Uiso 1 1 calc GR . . . .
C3 C 0.7600(3) 0.3791(3) 0.2179(3) 0.0435(10) Uani 1 1 d . . . . .
C6 C 0.7694(4) 0.2088(4) 0.2918(4) 0.0553(12) Uani 1 1 d . . . . .
C12 C 0.7442(5) 0.3624(4) 0.3050(4) 0.0674(15) Uani 1 1 d . . . . .
H12 H 0.730743 0.407797 0.340716 0.081 Uiso 1 1 calc R . . . .
C11 C 0.7483(6) 0.2772(5) 0.3404(4) 0.0722(16) Uani 1 1 d . . . . .
H11 H 0.736144 0.266397 0.399895 0.087 Uiso 1 1 calc R . . . .
C4 C 0.7847(7) 0.3145(5) 0.1694(4) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.798921 0.326281 0.110351 0.109 Uiso 1 1 calc R . . . .
C5 C 0.7892(7) 0.2308(5) 0.2064(4) 0.092(2) Uani 1 1 d . . . . .
H5 H 0.806565 0.187804 0.171046 0.110 Uiso 1 1 calc R . . . .
C38A C 0.379(2) 0.6933(15) 0.1491(13) 0.077(3) Uani 0.416(9) 1 d . U P A 1
C40A C 0.4285(15) 0.7470(14) 0.0656(11) 0.090(4) Uani 0.416(9) 1 d . U P A 1
H40A H 0.429052 0.697992 0.022721 0.135 Uiso 0.416(9) 1 calc GR . P A 1
H40B H 0.503199 0.798456 0.078999 0.135 Uiso 0.416(9) 1 calc GR . P A 1
H40C H 0.384357 0.778336 0.042447 0.135 Uiso 0.416(9) 1 calc GR . P A 1
C39A C 0.2863(18) 0.5905(17) 0.1256(16) 0.101(4) Uani 0.416(9) 1 d . U P A 1
H39A H 0.254239 0.557522 0.178342 0.151 Uiso 0.416(9) 1 calc GR . P A 1
H39B H 0.314078 0.549879 0.094005 0.151 Uiso 0.416(9) 1 calc GR . P A 1
H39C H 0.230526 0.597826 0.089293 0.151 Uiso 0.416(9) 1 calc GR . P A 1
C41A C 0.4737(18) 0.6838(18) 0.2004(14) 0.082(4) Uani 0.416(9) 1 d . U P A 1
H41A H 0.446040 0.646947 0.252510 0.124 Uiso 0.416(9) 1 calc GR . P A 1
H41B H 0.531574 0.750763 0.216657 0.124 Uiso 0.416(9) 1 calc GR . P A 1
H41C H 0.502889 0.647704 0.164267 0.124 Uiso 0.416(9) 1 calc GR . P A 1
C38B C 0.3201(15) 0.6501(13) 0.1609(9) 0.082(3) Uani 0.584(9) 1 d . U P A 2
C40B C 0.2595(12) 0.5507(9) 0.2099(9) 0.092(3) Uani 0.584(9) 1 d . U P A 2
H40D H 0.182196 0.534386 0.211818 0.138 Uiso 0.584(9) 1 calc GR . P A 2
H40E H 0.291665 0.559902 0.268773 0.138 Uiso 0.584(9) 1 calc GR . P A 2
H40F H 0.267023 0.496009 0.179501 0.138 Uiso 0.584(9) 1 calc GR . P A 2
C39B C 0.2662(13) 0.6204(11) 0.0663(9) 0.096(3) Uani 0.584(9) 1 d . U P A 2
H39D H 0.186753 0.591206 0.068538 0.144 Uiso 0.584(9) 1 calc GR . P A 2
H39E H 0.286280 0.571235 0.039589 0.144 Uiso 0.584(9) 1 calc GR . P A 2
H39F H 0.291966 0.680167 0.032053 0.144 Uiso 0.584(9) 1 calc GR . P A 2
C41B C 0.4382(15) 0.6691(15) 0.1616(11) 0.100(4) Uani 0.584(9) 1 d . U P A 2
H41D H 0.466168 0.672943 0.221231 0.149 Uiso 0.584(9) 1 calc GR . P A 2
H41E H 0.481390 0.732440 0.134475 0.149 Uiso 0.584(9) 1 calc GR . P A 2
H41F H 0.443493 0.614292 0.129426 0.149 Uiso 0.584(9) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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'
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
C17 C18 C19 119.9(4) . . ?
C17 C18 C13 119.9(4) . . ?
C13 C18 C19 120.2(4) . . ?
C18 C19 B1 120.3(4) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 B1 121.2(4) . . ?
C18 C17 C17 121.3(4) . 2_665 ?
C18 C17 C16 120.7(4) . . ?
C16 C17 C17 117.9(5) . 2_665 ?
C13 C2 C3 116.2(4) . . ?
C1 C2 C13 120.7(4) . . ?
C1 C2 C3 122.9(4) . . ?
C19 C20 H20 118.3 . . ?
C19 C20 C16 123.4(4) . 2_665 ?
C16 C20 H20 118.3 2_665 . ?
C18 C13 C2 122.1(4) . . ?
C14 C13 C18 118.4(4) . . ?
C14 C13 C2 119.4(4) . . ?
C2 C1 Br1 119.3(3) . . ?
C2 C1 B1 122.4(4) . . ?
B1 C1 Br1 118.2(3) . . ?
C20 C16 C17 119.1(4) 2_665 . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C20 123.0(4) . 2_665 ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C21 C26 C25 119.1(6) . . ?
C21 C26 C29 121.0(4) . . ?
C25 C26 C29 119.9(6) . . ?
C21 C22 C27 120.6(5) . . ?
C21 C22 C23 118.6(6) . . ?
C23 C22 C27 120.8(6) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 B1 120.3(5) . . ?
C22 C21 B1 119.6(5) . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 C28 122.3(7) . . ?
C23 C24 C28 118.5(7) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.7(7) . . ?
C24 C25 H25 119.1 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.4 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 B1 C21 120.8(4) . . ?
C1 B1 C19 114.0(4) . . ?
C1 B1 C21 125.1(4) . . ?
C48 B2 C50 123.5(4) . . ?
C30 B2 C48 114.1(4) . . ?
C30 B2 C50 122.3(4) . . ?
C46 C47 C48 119.0(4) . . ?
C42 C47 C46 120.0(4) . . ?
C42 C47 C48 121.0(4) . . ?
C42 C31 C32 118.3(4) . . ?
C30 C31 C42 119.8(4) . . ?
C30 C31 C32 121.9(4) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C46 C47 121.6(5) 2_576 . ?
C46 C46 C45 118.6(5) 2_576 . ?
C47 C48 B2 119.9(4) . . ?
C49 C48 B2 121.4(4) . . ?
C49 C48 C47 118.7(4) . . ?
C47 C42 C31 121.5(4) . . ?
C43 C42 C47 119.3(4) . . ?
C43 C42 C31 119.2(4) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 C31 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C38A 116.2(8) . . ?
C34 C35 C38B 123.6(6) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C38A 121.5(8) . . ?
C36 C35 C38B 114.6(6) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(4) . . ?
C45 C44 H44 119.3 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C44 C45 C46 118.4(4) . . ?
C44 C45 C49 122.6(4) . 2_576 ?
C49 C45 C46 119.0(4) 2_576 . ?
C51 C50 B2 120.3(4) . . ?
C51 C50 C55 119.1(4) . . ?
C55 C50 B2 120.6(4) . . ?
C52 C53 C58 122.0(6) . . ?
C52 C53 C54 118.6(5) . . ?
C54 C53 C58 119.3(6) . . ?
C50 C51 C52 119.2(5) . . ?
C50 C51 C57 120.3(4) . . ?
C52 C51 C57 120.5(5) . . ?
C53 C52 C51 122.5(5) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C50 C55 C54 118.9(5) . . ?
C50 C55 C56 120.3(5) . . ?
C54 C55 C56 120.9(5) . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C54 C55 121.7(5) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
B2 C30 Br2 118.3(3) . . ?
C31 C30 Br2 118.1(3) . . ?
C31 C30 B2 123.7(4) . . ?
C48 C49 C45 123.1(4) . 2_576 ?
C48 C49 H49 118.4 . . ?
C45 C49 H49 118.4 2_576 . ?
C9 C7 C6 109.9(5) . . ?
C8 C7 C9 110.0(6) . . ?
C8 C7 C6 107.8(5) . . ?
C10 C7 C9 106.9(6) . . ?
C10 C7 C8 110.9(6) . . ?
C10 C7 C6 111.5(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C3 C2 122.2(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 C12 118.3(4) . . ?
C11 C6 C7 123.5(5) . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 C11 115.3(5) . . ?
C3 C12 H12 120.2 . . ?
C3 C12 C11 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C6 C11 C12 122.9(5) . . ?
C6 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 122.9(5) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C40A C38A C35 114.1(13) . . ?
C40A C38A C41A 106.0(19) . . ?
C39A C38A C35 102.6(17) . . ?
C39A C38A C40A 109.7(17) . . ?
C39A C38A C41A 110.8(18) . . ?
C41A C38A C35 113.8(14) . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C35 C38B C39B 115.7(9) . . ?
C40B C38B C35 115.7(10) . . ?
C40B C38B C39B 103.1(14) . . ?
C41B C38B C35 106.2(14) . . ?
C41B C38B C40B 105.5(12) . . ?
C41B C38B C39B 110.2(13) . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
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
Br2 C30 1.914(4) . ?
Br1 C1 1.905(4) . ?
C18 C19 1.439(5) . ?
C18 C17 1.404(6) . ?
C18 C13 1.410(6) . ?
C19 C20 1.364(6) . ?
C19 B1 1.545(7) . ?
C17 C17 1.433(8) 2_665 ?
C17 C16 1.425(5) . ?
C2 C13 1.460(6) . ?
C2 C1 1.360(6) . ?
C2 C3 1.511(6) . ?
C20 H20 0.9300 . ?
C20 C16 1.421(6) 2_665 ?
C13 C14 1.397(6) . ?
C1 B1 1.539(7) . ?
C16 C15 1.390(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.381(7) . ?
C14 H14 0.9300 . ?
C26 C21 1.395(8) . ?
C26 C25 1.399(7) . ?
C26 C29 1.488(9) . ?
C22 C21 1.406(8) . ?
C22 C27 1.489(9) . ?
C22 C23 1.409(7) . ?
C21 B1 1.575(6) . ?
C24 C25 1.371(10) . ?
C24 C23 1.381(10) . ?
C24 C28 1.523(7) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B2 C48 1.540(7) . ?
B2 C50 1.569(7) . ?
B2 C30 1.533(7) . ?
C47 C46 1.415(6) . ?
C47 C48 1.444(6) . ?
C47 C42 1.408(6) . ?
C31 C42 1.481(6) . ?
C31 C32 1.492(5) . ?
C31 C30 1.353(6) . ?
C46 C46 1.411(8) 2_576 ?
C46 C45 1.433(6) . ?
C48 C49 1.376(6) . ?
C42 C43 1.397(6) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38A 1.58(2) . ?
C35 C38B 1.544(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.380(6) . ?
C44 C45 1.400(6) . ?
C43 H43 0.9300 . ?
C45 C49 1.407(6) 2_576 ?
C50 C51 1.395(7) . ?
C50 C55 1.401(7) . ?
C53 C52 1.361(8) . ?
C53 C58 1.517(7) . ?
C53 C54 1.363(9) . ?
C51 C52 1.398(7) . ?
C51 C57 1.509(8) . ?
C52 H52 0.9300 . ?
C55 C54 1.415(8) . ?
C55 C56 1.488(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C54 H54 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C49 H49 0.9300 . ?
C7 C9 1.539(9) . ?
C7 C8 1.536(9) . ?
C7 C10 1.529(9) . ?
C7 C6 1.539(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 C12 1.360(7) . ?
C3 C4 1.346(7) . ?
C6 C11 1.364(8) . ?
C6 C5 1.353(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(7) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9300 . ?
C38A C40A 1.52(3) . ?
C38A C39A 1.49(3) . ?
C38A C41A 1.53(3) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C38B C40B 1.54(2) . ?
C38B C39B 1.55(2) . ?
C38B C41B 1.49(2) . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 286.6 68.7 '0.7 hexane'
2 0.500 1.000 0.000 153.6 42.2 '0.3 hexane'
3 0.500 0.000 0.500 12.3 0.7 ?
