#------------------------------------------------------------------------------
#$Date: 2025-01-06 12:19:21 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133974.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_7133974
loop_
_publ_author_name
'Bohlen, Josina L.'
'Wieprecht, Nele'
'Arrowsmith, Merle'
'Häfner, Alena'
'Neder, Marco'
'Braunschweig, Holger'
_publ_section_title
;
 One-step selective synthesis of doubly and triply fused chiral
 boroloborole derivatives.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14782
_journal_page_last               14785
_journal_paper_doi               10.1039/d4cc04433a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H18 B2 Cl2'
_chemical_formula_sum            'C26 H18 B2 Cl2'
_chemical_formula_weight         422.92
_chemical_name_systematic        3Bz-Ph
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-14
_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.172(2)
_cell_angle_beta                 93.665(2)
_cell_angle_gamma                109.945(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5722(3)
_cell_length_b                   12.2762(4)
_cell_length_c                   21.3971(5)
_cell_measurement_reflns_used    11075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0010
_cell_measurement_theta_min      4.1860
_cell_volume                     2097.22(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.90a 64-bit (release 15-09-2023))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)''
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -92.00 -32.00   0.50    0.20    --  -76.37 112.00 150.00  120
  2  ω    -65.00 -31.00   0.50    0.20    --  -76.37 112.00  90.00   68
  3  ω    -95.00 -32.00   0.50    0.20    --  -78.00 114.00 -84.79  126
  4  ω    -64.00 -35.00   0.50    0.20    --  -76.37 112.00-120.00   58
  5  ω    -66.00 -22.00   0.50    0.20    --  -60.36 126.00 -60.00   88
  6  ω     46.00 108.00   0.50    0.20    --   58.45  15.00 -90.00  124
  7  ω     61.00 110.00   0.50    0.20    --   84.34  15.00-180.00   98
  8  ω     46.00  78.00   0.50    0.20    --   58.45  15.00-180.00   64
  9  ω     83.00 108.00   0.50    0.20    --   58.45  15.00-180.00   50
 10  ω     50.00 133.00   0.50    0.20    --   84.34  15.00-120.00  166
 11  ω     48.00 122.00   0.50    0.20    --   84.34  15.00 -30.00  148
 12  ω     44.00 125.00   0.50    0.20    --   76.32  15.00  30.00  162
 13  ω     51.00  76.00   0.50    0.20    --   84.34  15.00  90.00   50
 14  ω     96.00 130.00   0.50    0.20    --   84.34  15.00  90.00   68
 15  ω     40.00 117.00   0.50    0.20    --   76.32  15.00 120.00  154
 16  ω     66.00  91.00   0.50    0.20    --   84.34 -95.00  30.00   50
 17  ω     41.00  75.00   0.50    0.20    --   76.32-112.00 -90.00   68
 18  ω     28.00  56.00   0.50    0.20    --   58.45-126.00-150.00   56
 19  ω     39.00  64.00   0.50    0.20    --   84.34-112.00-180.00   50
 20  ω     34.00  59.00   0.50    0.20    --   58.45-126.00 -90.00   50
 21  ω     25.00  55.00   0.50    0.20    --   58.45-126.00 -30.00   60
 22  ω     43.00  79.00   0.50    0.20    --   76.32 -95.00  30.00   72
 23  ω     31.00  93.00   0.50    0.20    --   76.32-112.00 120.00  124
 24  ω     29.00  54.00   0.50    0.20    --   71.26 -95.00  90.00   50
 25  ω     52.00  91.00   0.50    0.20    --   84.34 -95.00  90.00   78
 26  ω     16.00  42.00   0.50    0.20    --   58.45 -95.00  60.00   52
 27  ω     38.00  63.00   0.50    0.20    --   76.32 -95.00   0.00   50
 28  ω     42.00  88.00   0.50    0.20    --   84.34 -95.00  60.00   92
 29  ω     63.00  90.00   0.50    0.20    --   84.34 -95.00   0.00   54
 30  ω     65.00  91.00   0.50    0.20    --   84.34 -95.00 -30.00   52
 31  ω     29.00  54.00   0.50    0.20    --   71.26 -95.00   0.00   50
 32  ω     47.00  79.00   0.50    0.20    --   84.34 -95.00 -60.00   64
 33  ω     66.00  92.00   0.50    0.20    --   84.34 -95.00-120.00   52
 34  ω     64.00  90.00   0.50    0.20    --   84.34 -95.00-180.00   52
 35  ω     51.00  91.00   0.50    0.20    --   84.34 -95.00-150.00   80
 36  ω     66.00  91.00   0.50    0.20    --   84.34 -95.00 -90.00   50
 37  ω     66.00  91.00   0.50    0.20    --   84.34 -95.00 120.00   50
 38  ω     65.00  90.00   0.50    0.20    --   84.34 -95.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0671119000
_diffrn_orient_matrix_UB_12      -0.0813350000
_diffrn_orient_matrix_UB_13      -0.0622675000
_diffrn_orient_matrix_UB_21      -0.1602589000
_diffrn_orient_matrix_UB_22      0.0303907000
_diffrn_orient_matrix_UB_23      -0.0019033000
_diffrn_orient_matrix_UB_31      0.0821108000
_diffrn_orient_matrix_UB_32      0.1026677000
_diffrn_orient_matrix_UB_33      -0.0374087000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24271
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.858
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1405P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5701
_reflns_number_total             7613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04433a3.cif
_cod_data_source_block           MaNe018-2_MaNe_a
_cod_depositor_comments
'Adding full bibliography for 7133971--7133976.cif.'
_cod_database_code               7133974
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.895
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
C1 C 0.0171(4) 0.5080(3) 0.40518(16) 0.0291(7) Uani 1 1 d . . . . .
C2 C -0.1056(5) 0.4021(3) 0.41220(17) 0.0355(8) Uani 1 1 d . . . . .
H2 H -0.075315 0.341919 0.428573 0.043 Uiso 1 1 calc R U . . .
C3 C -0.2708(5) 0.3848(3) 0.39542(17) 0.0357(8) Uani 1 1 d . . . . .
H3 H -0.353929 0.311926 0.399497 0.043 Uiso 1 1 calc R U . . .
C4 C -0.3172(4) 0.4741(3) 0.37226(17) 0.0336(8) Uani 1 1 d . . . . .
H4 H -0.432037 0.460453 0.361248 0.040 Uiso 1 1 calc R U . . .
C5 C -0.2040(4) 0.5783(3) 0.36527(15) 0.0279(7) Uani 1 1 d . . . . .
H5 H -0.237584 0.637905 0.349840 0.033 Uiso 1 1 calc R U . . .
C6 C -0.0309(4) 0.5973(3) 0.38171(16) 0.0280(7) Uani 1 1 d . . . . .
C7 C 0.1146(4) 0.7107(3) 0.37825(16) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.2815(4) 0.6800(3) 0.39540(16) 0.0271(7) Uani 1 1 d . . . . .
C9 C 0.1051(4) 0.7557(3) 0.31474(17) 0.0291(7) Uani 1 1 d . . . . .
C10 C 0.2753(4) 0.8246(3) 0.48204(16) 0.0299(8) Uani 1 1 d . . . . .
C11 C 0.3398(5) 0.8983(3) 0.53930(17) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.274439 0.936771 0.559756 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4994(5) 0.9139(3) 0.56535(17) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.544004 0.963966 0.603586 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5954(5) 0.8563(3) 0.53566(18) 0.0384(9) Uani 1 1 d . . . . .
H13 H 0.706008 0.870776 0.553493 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5357(4) 0.7805(3) 0.48232(16) 0.0282(7) Uani 1 1 d . . . . .
H14 H 0.600832 0.739290 0.464253 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3719(4) 0.7639(3) 0.45377(16) 0.0286(7) Uani 1 1 d . . . . .
C16 C 0.1414(5) 0.8739(3) 0.3089(2) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.174051 0.929158 0.345632 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1304(5) 0.9118(3) 0.2497(2) 0.0437(10) Uani 1 1 d . . . . .
H17 H 0.154491 0.992481 0.246639 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0854(5) 0.8341(4) 0.1963(2) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.079334 0.860809 0.156194 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0481(5) 0.7149(3) 0.20076(18) 0.0356(8) Uani 1 1 d . . . . .
H19 H 0.015914 0.660275 0.163762 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0584(4) 0.6772(3) 0.25946(17) 0.0301(8) Uani 1 1 d . . . . .
H20 H 0.033370 0.596274 0.262268 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3886(4) 0.6835(3) 0.34107(16) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.3672(4) 0.5836(3) 0.29981(16) 0.0293(7) Uani 1 1 d . . . . .
H22 H 0.286517 0.511524 0.306761 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4607(5) 0.5866(3) 0.24888(16) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.444390 0.517297 0.221589 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5781(5) 0.6916(3) 0.23825(17) 0.0348(8) Uani 1 1 d . . . . .
H24 H 0.641933 0.694612 0.203326 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6022(5) 0.7914(3) 0.27831(18) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.683007 0.863046 0.270831 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5092(4) 0.7888(3) 0.32978(17) 0.0313(8) Uani 1 1 d . . . . .
H26 H 0.527572 0.858256 0.357199 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32186(11) 0.47717(8) 0.45101(4) 0.0372(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03899(13) 0.85675(10) 0.45273(6) 0.0530(3) Uani 1 1 d . . . . .
B1 B 0.2062(5) 0.5535(3) 0.41681(18) 0.0285(8) Uani 1 1 d . . . . .
B2 B 0.1175(5) 0.7978(4) 0.4382(2) 0.0319(9) Uani 1 1 d . . . . .
B1_2 B 0.0273(5) 0.9331(4) 0.89421(18) 0.0281(8) Uani 1 1 d . . . . .
C1_2 C 0.2039(4) 1.0196(3) 0.89670(16) 0.0273(7) Uani 1 1 d . . . . .
C2_2 C 0.2785(5) 1.1378(3) 0.92173(17) 0.0337(8) Uani 1 1 d . . . . .
H2_2 H 0.213938 1.177136 0.941948 0.040 Uiso 1 1 calc R U . . .
C3_2 C 0.4454(5) 1.1965(3) 0.91690(17) 0.0364(9) Uani 1 1 d . . . . .
H3_2 H 0.495618 1.276446 0.933309 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.5405(4) 1.1375(3) 0.88766(17) 0.0335(8) Uani 1 1 d . . . . .
H4_2 H 0.655585 1.178226 0.884890 0.040 Uiso 1 1 calc R U . . .
C5_2 C 0.4710(4) 1.0222(3) 0.86291(17) 0.0328(8) Uani 1 1 d . . . . .
H5_2 H 0.537073 0.983469 0.843233 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.3010(4) 0.9625(3) 0.86712(15) 0.0271(7) Uani 1 1 d . . . . .
C7_2 C 0.2017(4) 0.8386(3) 0.83736(16) 0.0250(7) Uani 1 1 d . . . . .
C8_2 C 0.0152(4) 0.8109(3) 0.85815(15) 0.0240(7) Uani 1 1 d . . . . .
C9_2 C -0.0970(4) 0.7906(3) 0.79681(16) 0.0256(7) Uani 1 1 d . . . . .
C10_2 C -0.0118(4) 0.8086(3) 0.74243(16) 0.0286(7) Uani 1 1 d . . . . .
C11_2 C -0.1010(5) 0.7938(3) 0.68317(17) 0.0326(8) Uani 1 1 d . . . . .
H11_2 H -0.043509 0.806933 0.646498 0.039 Uiso 1 1 calc R U . . .
C12_2 C -0.2714(5) 0.7602(3) 0.67837(17) 0.0335(8) Uani 1 1 d . . . . .
H12_2 H -0.332406 0.748463 0.638178 0.040 Uiso 1 1 calc R U . . .
C13_2 C -0.3562(5) 0.7431(3) 0.73274(17) 0.0321(8) Uani 1 1 d . . . . .
H13_2 H -0.474355 0.720388 0.728850 0.038 Uiso 1 1 calc R U . . .
C14_2 C -0.2709(4) 0.7587(3) 0.79177(16) 0.0281(7) Uani 1 1 d . . . . .
H14_2 H -0.329256 0.748000 0.828309 0.034 Uiso 1 1 calc R U . . .
C15_2 C 0.2793(4) 0.7473(3) 0.85251(16) 0.0258(7) Uani 1 1 d . . . . .
C16_2 C 0.2366(4) 0.6443(3) 0.81075(17) 0.0295(8) Uani 1 1 d . . . . .
H16_2 H 0.165870 0.634849 0.773092 0.035 Uiso 1 1 calc R U . . .
C17_2 C 0.2965(4) 0.5560(3) 0.82380(17) 0.0310(8) Uani 1 1 d . . . . .
H17_2 H 0.265832 0.486212 0.795489 0.037 Uiso 1 1 calc R U . . .
C18_2 C 0.4013(5) 0.5704(3) 0.87848(18) 0.0345(8) Uani 1 1 d . . . . .
H18_2 H 0.442093 0.510219 0.887810 0.041 Uiso 1 1 calc R U . . .
C19_2 C 0.4465(4) 0.6727(3) 0.91946(17) 0.0328(8) Uani 1 1 d . . . . .
H19_2 H 0.520690 0.683548 0.956294 0.039 Uiso 1 1 calc R U . . .
C20_2 C 0.3831(4) 0.7596(3) 0.90659(16) 0.0317(8) Uani 1 1 d . . . . .
H20_2 H 0.411861 0.828429 0.935545 0.038 Uiso 1 1 calc R U . . .
C21_2 C -0.0456(4) 0.7111(3) 0.89835(16) 0.0251(7) Uani 1 1 d . . . . .
C22_2 C -0.0190(5) 0.7308(3) 0.96407(17) 0.0333(8) Uani 1 1 d . . . . .
H22_2 H 0.042300 0.807285 0.984030 0.040 Uiso 1 1 calc R U . . .
C23_2 C -0.0799(5) 0.6414(3) 1.00073(18) 0.0387(9) Uani 1 1 d . . . . .
H23_2 H -0.061640 0.657040 1.045403 0.046 Uiso 1 1 calc R U . . .
C24_2 C -0.1673(5) 0.5292(3) 0.97256(19) 0.0392(9) Uani 1 1 d . . . . .
H24_2 H -0.211395 0.467916 0.997704 0.047 Uiso 1 1 calc R U . . .
C25_2 C -0.1899(4) 0.5069(3) 0.90795(19) 0.0355(9) Uani 1 1 d . . . . .
H25_2 H -0.246735 0.429414 0.888515 0.043 Uiso 1 1 calc R U . . .
C26_2 C -0.1306(4) 0.5963(3) 0.87065(17) 0.0305(8) Uani 1 1 d . . . . .
H26_2 H -0.147830 0.579457 0.826011 0.037 Uiso 1 1 calc R U . . .
Cl1_2 Cl -0.14308(10) 0.96137(7) 0.92473(4) 0.0291(2) Uani 1 1 d . . . . .
Cl2_2 Cl 0.33385(11) 0.88404(8) 0.71378(4) 0.0345(2) Uani 1 1 d . . . . .
B2_2 B 0.1741(5) 0.8429(3) 0.76368(19) 0.0275(8) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.1049
1 -1 1 0.0949
-1 -1 2 0.0709
-2 1 1 0.1072
-2 2 1 0.1036
2 -2 -1 0.1036
-1 1 1 0.1002
-1 1 2 0.0979
0 1 -1 0.0171
0 -2 -1 0.0158
0 2 1 0.0321
0 1 2 0.0481
0 -1 -2 0.0157
0 0 1 0.0518
0 0 -1 0.0127
0 -1 2 0.0270
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 119.1(3) . . ?
C2 C1 B1 133.3(3) . . ?
C6 C1 B1 107.5(3) . . ?
C3 C2 C1 120.0(4) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 121.9(3) . . ?
C4 C5 C6 118.3(3) . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 C7 114.2(3) . . ?
C5 C6 C7 125.6(3) . . ?
C9 C7 C6 111.5(3) . . ?
C9 C7 B2 115.8(3) . . ?
C6 C7 B2 106.8(3) . . ?
C9 C7 C8 114.9(3) . . ?
C6 C7 C8 104.9(3) . . ?
B2 C7 C8 101.7(3) . . ?
C21 C8 C15 114.0(3) . . ?
C21 C8 B1 112.8(3) . . ?
C15 C8 B1 107.6(3) . . ?
C21 C8 C7 114.1(3) . . ?
C15 C8 C7 105.2(3) . . ?
B1 C8 C7 102.2(3) . . ?
C16 C9 C20 117.8(3) . . ?
C16 C9 C7 122.5(3) . . ?
C20 C9 C7 119.7(3) . . ?
C11 C10 C15 119.4(3) . . ?
C11 C10 B2 133.2(4) . . ?
C15 C10 B2 107.3(3) . . ?
C12 C11 C10 119.3(4) . . ?
C11 C12 C13 120.5(4) . . ?
C14 C13 C12 122.2(4) . . ?
C13 C14 C15 118.5(3) . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 C8 113.8(3) . . ?
C14 C15 C8 126.2(3) . . ?
C9 C16 C17 120.8(4) . . ?
C18 C17 C16 120.7(4) . . ?
C17 C18 C19 119.8(4) . . ?
C20 C19 C18 119.6(4) . . ?
C19 C20 C9 121.4(3) . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 C8 121.3(3) . . ?
C26 C21 C8 120.8(3) . . ?
C23 C22 C21 121.8(3) . . ?
C24 C23 C22 119.4(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C26 C21 120.1(3) . . ?
C1 B1 C8 110.5(3) . . ?
C1 B1 Cl1 124.0(3) . . ?
C8 B1 Cl1 125.5(3) . . ?
C10 B2 C7 110.8(3) . . ?
C10 B2 Cl2 123.8(3) . . ?
C7 B2 Cl2 125.5(3) . . ?
C1_2 B1_2 C8_2 109.9(3) . . ?
C1_2 B1_2 Cl1_2 126.2(3) . . ?
C8_2 B1_2 Cl1_2 123.9(3) . . ?
C6_2 C1_2 C2_2 119.3(3) . . ?
C6_2 C1_2 B1_2 108.2(3) . . ?
C2_2 C1_2 B1_2 132.5(3) . . ?
C3_2 C2_2 C1_2 120.1(3) . . ?
C2_2 C3_2 C4_2 119.7(3) . . ?
C5_2 C4_2 C3_2 121.5(3) . . ?
C4_2 C5_2 C6_2 119.0(3) . . ?
C5_2 C6_2 C1_2 120.4(3) . . ?
C5_2 C6_2 C7_2 125.7(3) . . ?
C1_2 C6_2 C7_2 113.7(3) . . ?
C6_2 C7_2 C15_2 114.7(3) . . ?
C6_2 C7_2 B2_2 107.1(3) . . ?
C15_2 C7_2 B2_2 112.2(3) . . ?
C6_2 C7_2 C8_2 105.8(2) . . ?
C15_2 C7_2 C8_2 113.8(2) . . ?
B2_2 C7_2 C8_2 102.3(3) . . ?
C21_2 C8_2 C9_2 112.4(3) . . ?
C21_2 C8_2 B1_2 112.5(3) . . ?
C9_2 C8_2 B1_2 107.6(3) . . ?
C21_2 C8_2 C7_2 116.1(3) . . ?
C9_2 C8_2 C7_2 105.4(3) . . ?
B1_2 C8_2 C7_2 102.0(2) . . ?
C14_2 C9_2 C10_2 120.0(3) . . ?
C14_2 C9_2 C8_2 125.4(3) . . ?
C10_2 C9_2 C8_2 114.6(3) . . ?
C11_2 C10_2 C9_2 120.1(3) . . ?
C11_2 C10_2 B2_2 132.8(3) . . ?
C9_2 C10_2 B2_2 107.2(3) . . ?
C12_2 C11_2 C10_2 119.7(3) . . ?
C11_2 C12_2 C13_2 120.2(3) . . ?
C14_2 C13_2 C12_2 121.2(3) . . ?
C13_2 C14_2 C9_2 118.9(3) . . ?
C20_2 C15_2 C16_2 118.6(3) . . ?
C20_2 C15_2 C7_2 123.0(3) . . ?
C16_2 C15_2 C7_2 118.4(3) . . ?
C17_2 C16_2 C15_2 120.8(3) . . ?
C18_2 C17_2 C16_2 119.6(3) . . ?
C19_2 C18_2 C17_2 120.0(3) . . ?
C18_2 C19_2 C20_2 119.9(3) . . ?
C15_2 C20_2 C19_2 121.0(3) . . ?
C22_2 C21_2 C26_2 117.5(3) . . ?
C22_2 C21_2 C8_2 121.3(3) . . ?
C26_2 C21_2 C8_2 121.2(3) . . ?
C23_2 C22_2 C21_2 121.4(4) . . ?
C22_2 C23_2 C24_2 120.2(4) . . ?
C25_2 C24_2 C23_2 119.5(3) . . ?
C24_2 C25_2 C26_2 120.8(4) . . ?
C25_2 C26_2 C21_2 120.5(3) . . ?
C10_2 B2_2 C7_2 110.3(3) . . ?
C10_2 B2_2 Cl2_2 124.7(3) . . ?
C7_2 B2_2 Cl2_2 125.1(3) . . ?
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
C1 C2 1.394(5) . ?
C1 C6 1.415(5) . ?
C1 B1 1.518(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.407(5) . ?
C4 C5 1.344(5) . ?
C5 C6 1.436(5) . ?
C6 C7 1.531(5) . ?
C7 C9 1.521(5) . ?
C7 B2 1.587(5) . ?
C7 C8 1.627(5) . ?
C8 C21 1.522(4) . ?
C8 C15 1.524(5) . ?
C8 B1 1.587(5) . ?
C9 C16 1.394(5) . ?
C9 C20 1.400(5) . ?
C10 C11 1.413(5) . ?
C10 C15 1.418(5) . ?
C10 B2 1.515(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.356(5) . ?
C14 C15 1.435(5) . ?
C16 C17 1.397(6) . ?
C17 C18 1.364(6) . ?
C18 C19 1.402(5) . ?
C19 C20 1.385(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.405(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.377(5) . ?
C25 C26 1.396(5) . ?
Cl1 B1 1.750(4) . ?
Cl2 B2 1.760(4) . ?
B1_2 C1_2 1.518(5) . ?
B1_2 C8_2 1.592(5) . ?
B1_2 Cl1_2 1.763(4) . ?
C1_2 C6_2 1.403(5) . ?
C1_2 C2_2 1.409(5) . ?
C2_2 C3_2 1.381(5) . ?
C3_2 C4_2 1.402(5) . ?
C4_2 C5_2 1.374(5) . ?
C5_2 C6_2 1.403(5) . ?
C6_2 C7_2 1.522(4) . ?
C7_2 C15_2 1.533(4) . ?
C7_2 B2_2 1.588(5) . ?
C7_2 C8_2 1.617(4) . ?
C8_2 C21_2 1.524(4) . ?
C8_2 C9_2 1.525(5) . ?
C9_2 C14_2 1.400(5) . ?
C9_2 C10_2 1.408(4) . ?
C10_2 C11_2 1.402(5) . ?
C10_2 B2_2 1.529(5) . ?
C11_2 C12_2 1.370(5) . ?
C12_2 C13_2 1.405(5) . ?
C13_2 C14_2 1.382(5) . ?
C15_2 C20_2 1.378(5) . ?
C15_2 C16_2 1.404(5) . ?
C16_2 C17_2 1.391(5) . ?
C17_2 C18_2 1.388(5) . ?
C18_2 C19_2 1.387(5) . ?
C19_2 C20_2 1.392(5) . ?
C21_2 C22_2 1.396(5) . ?
C21_2 C26_2 1.401(5) . ?
C22_2 C23_2 1.382(5) . ?
C23_2 C24_2 1.382(6) . ?
C24_2 C25_2 1.373(6) . ?
C25_2 C26_2 1.389(5) . ?
Cl2_2 B2_2 1.756(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(5) . . . . ?
B1 C1 C2 C3 -177.8(4) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
B1 C1 C6 C5 178.9(3) . . . . ?
C2 C1 C6 C7 178.1(3) . . . . ?
B1 C1 C6 C7 -2.8(4) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C1 C6 C7 C9 132.3(3) . . . . ?
C5 C6 C7 C9 -49.6(4) . . . . ?
C1 C6 C7 B2 -100.3(3) . . . . ?
C5 C6 C7 B2 77.8(4) . . . . ?
C1 C6 C7 C8 7.2(4) . . . . ?
C5 C6 C7 C8 -174.7(3) . . . . ?
C9 C7 C8 C21 -8.9(4) . . . . ?
C6 C7 C8 C21 114.0(3) . . . . ?
B2 C7 C8 C21 -134.9(3) . . . . ?
C9 C7 C8 C15 116.8(3) . . . . ?
C6 C7 C8 C15 -120.3(3) . . . . ?
B2 C7 C8 C15 -9.2(3) . . . . ?
C9 C7 C8 B1 -131.0(3) . . . . ?
C6 C7 C8 B1 -8.1(3) . . . . ?
B2 C7 C8 B1 103.1(3) . . . . ?
C6 C7 C9 C16 139.1(3) . . . . ?
B2 C7 C9 C16 16.7(5) . . . . ?
C8 C7 C9 C16 -101.6(4) . . . . ?
C6 C7 C9 C20 -40.9(4) . . . . ?
B2 C7 C9 C20 -163.3(3) . . . . ?
C8 C7 C9 C20 78.4(4) . . . . ?
C15 C10 C11 C12 2.8(5) . . . . ?
B2 C10 C11 C12 -173.0(3) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C12 C13 C14 C15 3.4(5) . . . . ?
C11 C10 C15 C14 -1.9(5) . . . . ?
B2 C10 C15 C14 174.9(3) . . . . ?
C11 C10 C15 C8 175.1(3) . . . . ?
B2 C10 C15 C8 -8.1(4) . . . . ?
C13 C14 C15 C10 -1.1(5) . . . . ?
C13 C14 C15 C8 -177.8(3) . . . . ?
C21 C8 C15 C10 137.0(3) . . . . ?
B1 C8 C15 C10 -97.1(3) . . . . ?
C7 C8 C15 C10 11.3(4) . . . . ?
C21 C8 C15 C14 -46.2(5) . . . . ?
B1 C8 C15 C14 79.7(4) . . . . ?
C7 C8 C15 C14 -171.9(3) . . . . ?
C20 C9 C16 C17 0.4(5) . . . . ?
C7 C9 C16 C17 -179.7(3) . . . . ?
C9 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C9 0.2(5) . . . . ?
C16 C9 C20 C19 -0.1(5) . . . . ?
C7 C9 C20 C19 179.9(3) . . . . ?
C15 C8 C21 C22 147.0(3) . . . . ?
B1 C8 C21 C22 23.9(5) . . . . ?
C7 C8 C21 C22 -92.1(4) . . . . ?
C15 C8 C21 C26 -34.9(5) . . . . ?
B1 C8 C21 C26 -158.0(3) . . . . ?
C7 C8 C21 C26 86.0(4) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C8 C21 C22 C23 177.9(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C8 C21 C26 C25 -177.6(3) . . . . ?
C2 C1 B1 C8 175.9(4) . . . . ?
C6 C1 B1 C8 -3.0(4) . . . . ?
C2 C1 B1 Cl1 -5.6(6) . . . . ?
C6 C1 B1 Cl1 175.5(3) . . . . ?
C21 C8 B1 C1 -116.0(3) . . . . ?
C15 C8 B1 C1 117.5(3) . . . . ?
C7 C8 B1 C1 7.0(3) . . . . ?
C21 C8 B1 Cl1 65.6(4) . . . . ?
C15 C8 B1 Cl1 -61.0(4) . . . . ?
C7 C8 B1 Cl1 -171.5(3) . . . . ?
C11 C10 B2 C7 177.6(3) . . . . ?
C15 C10 B2 C7 1.3(4) . . . . ?
C11 C10 B2 Cl2 -2.3(6) . . . . ?
C15 C10 B2 Cl2 -178.5(3) . . . . ?
C9 C7 B2 C10 -120.3(3) . . . . ?
C6 C7 B2 C10 114.8(3) . . . . ?
C8 C7 B2 C10 5.1(4) . . . . ?
C9 C7 B2 Cl2 59.6(4) . . . . ?
C6 C7 B2 Cl2 -65.3(4) . . . . ?
C8 C7 B2 Cl2 -175.1(3) . . . . ?
C8_2 B1_2 C1_2 C6_2 -1.1(4) . . . . ?
Cl1_2 B1_2 C1_2 C6_2 -179.9(3) . . . . ?
C8_2 B1_2 C1_2 C2_2 178.7(4) . . . . ?
Cl1_2 B1_2 C1_2 C2_2 -0.1(6) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.2(5) . . . . ?
B1_2 C1_2 C2_2 C3_2 -179.6(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.7(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.6(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 174.4(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.5(5) . . . . ?
B1_2 C1_2 C6_2 C5_2 -179.7(3) . . . . ?
C2_2 C1_2 C6_2 C7_2 -175.0(3) . . . . ?
B1_2 C1_2 C6_2 C7_2 4.8(4) . . . . ?
C5_2 C6_2 C7_2 C15_2 52.0(4) . . . . ?
C1_2 C6_2 C7_2 C15_2 -132.8(3) . . . . ?
C5_2 C6_2 C7_2 B2_2 -73.2(4) . . . . ?
C1_2 C6_2 C7_2 B2_2 102.1(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 178.3(3) . . . . ?
C1_2 C6_2 C7_2 C8_2 -6.4(4) . . . . ?
C1_2 B1_2 C8_2 C21_2 122.4(3) . . . . ?
Cl1_2 B1_2 C8_2 C21_2 -58.7(4) . . . . ?
C1_2 B1_2 C8_2 C9_2 -113.2(3) . . . . ?
Cl1_2 B1_2 C8_2 C9_2 65.7(3) . . . . ?
C1_2 B1_2 C8_2 C7_2 -2.6(4) . . . . ?
Cl1_2 B1_2 C8_2 C7_2 176.2(3) . . . . ?
C6_2 C7_2 C8_2 C21_2 -117.6(3) . . . . ?
C15_2 C7_2 C8_2 C21_2 9.3(4) . . . . ?
B2_2 C7_2 C8_2 C21_2 130.5(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 117.4(3) . . . . ?
C15_2 C7_2 C8_2 C9_2 -115.8(3) . . . . ?
B2_2 C7_2 C8_2 C9_2 5.4(3) . . . . ?
C6_2 C7_2 C8_2 B1_2 5.1(3) . . . . ?
C15_2 C7_2 C8_2 B1_2 132.0(3) . . . . ?
B2_2 C7_2 C8_2 B1_2 -106.9(3) . . . . ?
C21_2 C8_2 C9_2 C14_2 49.8(4) . . . . ?
B1_2 C8_2 C9_2 C14_2 -74.7(4) . . . . ?
C7_2 C8_2 C9_2 C14_2 177.1(3) . . . . ?
C21_2 C8_2 C9_2 C10_2 -131.4(3) . . . . ?
B1_2 C8_2 C9_2 C10_2 104.2(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 -4.1(4) . . . . ?
C14_2 C9_2 C10_2 C11_2 -0.5(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 -179.4(3) . . . . ?
C14_2 C9_2 C10_2 B2_2 179.6(3) . . . . ?
C8_2 C9_2 C10_2 B2_2 0.7(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.8(5) . . . . ?
B2_2 C10_2 C11_2 C12_2 179.0(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 1.3(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.5(5) . . . . ?
C12_2 C13_2 C14_2 C9_2 -0.9(5) . . . . ?
C10_2 C9_2 C14_2 C13_2 1.4(5) . . . . ?
C8_2 C9_2 C14_2 C13_2 -179.8(3) . . . . ?
C6_2 C7_2 C15_2 C20_2 26.6(4) . . . . ?
B2_2 C7_2 C15_2 C20_2 149.1(3) . . . . ?
C8_2 C7_2 C15_2 C20_2 -95.4(4) . . . . ?
C6_2 C7_2 C15_2 C16_2 -156.3(3) . . . . ?
B2_2 C7_2 C15_2 C16_2 -33.9(4) . . . . ?
C8_2 C7_2 C15_2 C16_2 81.6(4) . . . . ?
C20_2 C15_2 C16_2 C17_2 0.5(5) . . . . ?
C7_2 C15_2 C16_2 C17_2 -176.7(3) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.7(5) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.4(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.7(5) . . . . ?
C16_2 C15_2 C20_2 C19_2 0.8(5) . . . . ?
C7_2 C15_2 C20_2 C19_2 177.9(3) . . . . ?
C18_2 C19_2 C20_2 C15_2 -2.0(5) . . . . ?
C9_2 C8_2 C21_2 C22_2 -148.9(3) . . . . ?
B1_2 C8_2 C21_2 C22_2 -27.2(4) . . . . ?
C7_2 C8_2 C21_2 C22_2 89.7(4) . . . . ?
C9_2 C8_2 C21_2 C26_2 31.0(4) . . . . ?
B1_2 C8_2 C21_2 C26_2 152.7(3) . . . . ?
C7_2 C8_2 C21_2 C26_2 -90.4(4) . . . . ?
C26_2 C21_2 C22_2 C23_2 -2.6(5) . . . . ?
C8_2 C21_2 C22_2 C23_2 177.3(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 0.9(6) . . . . ?
C22_2 C23_2 C24_2 C25_2 1.4(6) . . . . ?
C23_2 C24_2 C25_2 C26_2 -2.0(6) . . . . ?
C24_2 C25_2 C26_2 C21_2 0.3(5) . . . . ?
C22_2 C21_2 C26_2 C25_2 1.9(5) . . . . ?
C8_2 C21_2 C26_2 C25_2 -178.0(3) . . . . ?
C11_2 C10_2 B2_2 C7_2 -176.7(4) . . . . ?
C9_2 C10_2 B2_2 C7_2 3.2(4) . . . . ?
C11_2 C10_2 B2_2 Cl2_2 4.6(6) . . . . ?
C9_2 C10_2 B2_2 Cl2_2 -175.5(3) . . . . ?
C6_2 C7_2 B2_2 C10_2 -116.3(3) . . . . ?
C15_2 C7_2 B2_2 C10_2 117.0(3) . . . . ?
C8_2 C7_2 B2_2 C10_2 -5.3(3) . . . . ?
C6_2 C7_2 B2_2 Cl2_2 62.4(4) . . . . ?
C15_2 C7_2 B2_2 Cl2_2 -64.3(4) . . . . ?
C8_2 C7_2 B2_2 Cl2_2 173.4(3) . . . . ?
