# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JoBo012_JoBo_a
_database_code_depnum_ccdc_archive 'CCDC 2379410'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_JoBo012_JoBo_a      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00478 Ang.
RESPONSE: crystal was poorly diffracting
;
_vrf_PLAT911_JoBo012_JoBo_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: reflections omitted as outliers
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-28
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C18 H24 B2 Cl2'
_chemical_formula_sum            'C18 H24 B2 Cl2'
_chemical_formula_weight         332.89
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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'


_cell_length_a                   15.1263(2)
_cell_length_b                   8.8273(2)
_cell_length_c                   26.4394(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3530.31(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12575
_cell_measurement_theta_min      3.2400
_cell_measurement_theta_max      74.6690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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_preparation       
;
 Crystals were grown at -30 °C from saturated solution in pentane. 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).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.0863
2 -1 0 0.1654
-1 0 0 0.0636
-2 -1 0 0.0441
-2 2 -1 0.0856
-1 2 -1 0.1002
1 -2 1 0.1204
-2 1 -1 0.0809
0 -2 1 0.1195
-1 1 -1 0.0936
2 0 1 0.1140
-1 2 -2 0.1070
-1 -2 1 0.0965
1 -2 2 0.1155
2 -1 2 0.1143
-2 -1 -1 0.0743
-1 0 -1 0.0885
0 -1 1 0.1063
-2 -1 -2 0.0878
0 -1 2 0.1030
-1 -1 0 0.0534
2 1 2 0.1172
1 1 0 0.1115
1 2 1 0.1208
-1 -2 -1 0.1048
-2 -1 2 0.0779
0 1 1 0.1081
0 -1 -1 0.1275
1 2 0 0.1182
2 0 -1 0.1422
1 -2 -1 0.1424
-1 2 1 0.0850
-2 0 1 0.0672
-1 -2 0 0.0726
0 1 0 0.0935
1 1 -1 0.1167

_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.627
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     22.00  47.00   0.50    0.05    --   58.75-103.00 102.00   50
  2  ω    -43.00 -16.00   0.50    0.05    --  -60.36 103.00-155.00   54
  3  ω    -78.00 -53.00   0.50    0.05    --  -69.85 103.00-155.00   50
  4  ω     32.00  57.00   0.50    0.05    --   71.46-103.00 102.00   50
  5  ω     59.00  84.00   0.50    0.05    --   76.32-103.00 102.00   50
  6  ω    -89.00 -42.00   0.50    0.05    --  -76.37 103.00-155.00   94
  7  ω     42.00  67.00   0.50    0.05    --   84.34-103.00 102.00   50
  8  ω     20.00  63.00   0.50    0.05    --   58.75-126.00   0.00   86
  9  ω     16.00  42.00   0.50    0.05    --   58.75 -95.00-150.00   52
 10  ω   -111.00 -35.00   0.50    0.05    --  -60.36 -15.00   0.00  152
 11  ω     30.00  71.00   0.50    0.05    --   71.46 -95.00-150.00   82
 12  ω     32.00  63.00   0.50    0.05    --   76.32-112.00 -60.00   62
 13  ω     35.00  71.00   0.50    0.05    --   76.32 -95.00 -30.00   72
 14  ω     44.00  82.00   0.50    0.05    --   76.32 -95.00  30.00   76
 15  ω    -71.00 -45.00   0.50    0.05    --  -76.37 -15.00-120.00   52
 16  ω   -126.00 -81.00   0.50    0.05    --  -76.37 -15.00-120.00   90
 17  ω     39.00  76.00   0.50    0.05    --   84.34-112.00  90.00   74
 18  ω     61.00 105.00   0.50    0.05    --   84.34  15.00-180.00   88
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0002718000
_diffrn_orient_matrix_UB_12      0.0307154000
_diffrn_orient_matrix_UB_13      0.1482670000
_diffrn_orient_matrix_UB_21      -0.0559491000
_diffrn_orient_matrix_UB_22      0.0414263000
_diffrn_orient_matrix_UB_23      -0.0766607000
_diffrn_orient_matrix_UB_31      -0.0851255000
_diffrn_orient_matrix_UB_32      -0.0271333000
_diffrn_orient_matrix_UB_33      0.0507951000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            16689
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.343
_diffrn_reflns_theta_max         70.059
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.871
_reflns_number_total             5740
_reflns_number_gt                5459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_max     0.714
_reflns_Friedel_fraction_full    0.737

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'


_refine_special_details          
;
 Refined as a 2-component inversion twin. The BASF parameter was refined to 
 10.3%. Three reflections (0 8 -16, 0 9 -11, 3 7 -22) were removed from refinement as 
 outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.2414P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.103(16)
_chemical_absolute_configuration unknown
_refine_ls_number_reflns         5740
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
C1_1 C 0.53483(18) 0.5936(4) 0.55001(13) 0.0200(7) Uani 1 1 d . . . . .
B1_1 B 0.5541(2) 0.4470(4) 0.57813(14) 0.0207(7) Uani 1 1 d . . . . .
Cl2_1 Cl 0.79351(5) 0.78932(11) 0.58370(4) 0.02748(19) Uani 1 1 d . . . . .
C2_1 C 0.48589(19) 0.6239(4) 0.50610(12) 0.0222(7) Uani 1 1 d . . . . .
H2_1 H 0.459303 0.543440 0.487704 0.027 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.52572(5) 0.26586(10) 0.55665(4) 0.0254(2) Uani 1 1 d . . . . .
B2_1 B 0.7290(2) 0.6417(5) 0.60933(14) 0.0210(7) Uani 1 1 d . . . . .
C3_1 C 0.4767(2) 0.7714(5) 0.48990(16) 0.0242(8) Uani 1 1 d . . . . .
H3_1 H 0.442390 0.792999 0.460695 0.029 Uiso 1 1 calc R U . . .
C4_1 C 0.5173(2) 0.8880(4) 0.51594(13) 0.0249(8) Uani 1 1 d . . . . .
H4_1 H 0.511619 0.988852 0.503799 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.56638(19) 0.8609(4) 0.55963(13) 0.0215(7) Uani 1 1 d . . . . .
H5_1 H 0.593806 0.942302 0.577148 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.57466(19) 0.7129(4) 0.57725(12) 0.0187(6) Uani 1 1 d . . . . .
C7_1 C 0.62730(18) 0.6583(4) 0.62285(12) 0.0193(6) Uani 1 1 d . . . . .
C8_1 C 0.60165(18) 0.4855(4) 0.63065(12) 0.0183(6) Uani 1 1 d . . . . .
C9_1 C 0.68891(19) 0.3999(4) 0.63420(11) 0.0193(6) Uani 1 1 d . . . . .
C10_1 C 0.76140(19) 0.4838(4) 0.62171(11) 0.0200(6) Uani 1 1 d . . . . .
C11_1 C 0.6186(2) 0.7616(4) 0.66959(16) 0.0232(9) Uani 1 1 d . . . . .
H11A_1 H 0.624292 0.868207 0.658403 0.028 Uiso 1 1 calc R U . . .
H11B_1 H 0.558511 0.748986 0.683791 0.028 Uiso 1 1 calc R U . . .
C12_1 C 0.6862(2) 0.7331(4) 0.71197(17) 0.0269(9) Uani 1 1 d . . . . .
H12A_1 H 0.684430 0.626140 0.721813 0.040 Uiso 1 1 calc R U . . .
H12B_1 H 0.671606 0.796408 0.741262 0.040 Uiso 1 1 calc R U . . .
H12C_1 H 0.745559 0.758682 0.699850 0.040 Uiso 1 1 calc R U . . .
C13_1 C 0.53690(19) 0.4497(4) 0.67470(12) 0.0228(7) Uani 1 1 d . . . . .
H13A_1 H 0.535878 0.338773 0.680189 0.027 Uiso 1 1 calc R U . . .
H13B_1 H 0.559636 0.497330 0.706004 0.027 Uiso 1 1 calc R U . . .
C14_1 C 0.44236(19) 0.5044(4) 0.66571(14) 0.0247(8) Uani 1 1 d . . . . .
H14A_1 H 0.442257 0.614720 0.661469 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.405447 0.477101 0.694772 0.037 Uiso 1 1 calc R U . . .
H14C_1 H 0.418735 0.456568 0.635116 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.6909(2) 0.2347(4) 0.64808(16) 0.0232(8) Uani 1 1 d . . . . .
H15A_1 H 0.733476 0.181684 0.625836 0.028 Uiso 1 1 calc R U . . .
H15B_1 H 0.631713 0.190347 0.642097 0.028 Uiso 1 1 calc R U . . .
C16_1 C 0.7172(2) 0.2084(5) 0.70353(15) 0.0313(8) Uani 1 1 d . . . . .
H16A_1 H 0.775794 0.251976 0.709694 0.047 Uiso 1 1 calc R U . . .
H16B_1 H 0.718734 0.099327 0.710456 0.047 Uiso 1 1 calc R U . . .
H16C_1 H 0.673846 0.256941 0.725787 0.047 Uiso 1 1 calc R U . . .
C17_1 C 0.85540(18) 0.4265(4) 0.62008(12) 0.0238(7) Uani 1 1 d . . . . .
H17A_1 H 0.882525 0.455273 0.587380 0.029 Uiso 1 1 calc R U . . .
H17B_1 H 0.855169 0.314584 0.622245 0.029 Uiso 1 1 calc R U . . .
C18_1 C 0.9110(2) 0.4909(5) 0.66329(14) 0.0308(8) Uani 1 1 d . . . . .
H18A_1 H 0.910288 0.601767 0.661743 0.046 Uiso 1 1 calc R U . . .
H18B_1 H 0.972035 0.454633 0.660125 0.046 Uiso 1 1 calc R U . . .
H18C_1 H 0.886483 0.457389 0.695723 0.046 Uiso 1 1 calc R U . . .
C1_2 C 0.70847(19) 0.4069(4) 0.44853(13) 0.0201(7) Uani 1 1 d . . . . .
Cl1_2 Cl 0.71699(5) 0.73451(10) 0.44138(4) 0.0258(2) Uani 1 1 d . . . . .
B1_2 B 0.6888(2) 0.5527(4) 0.41994(14) 0.0202(7) Uani 1 1 d . . . . .
Cl2_2 Cl 0.44949(5) 0.21122(11) 0.41494(4) 0.02760(19) Uani 1 1 d . . . . .
C2_2 C 0.7575(2) 0.3782(4) 0.49225(13) 0.0233(7) Uani 1 1 d . . . . .
H2_2 H 0.783962 0.459368 0.510337 0.028 Uiso 1 1 calc R U . . .
B2_2 B 0.5140(2) 0.3583(5) 0.38890(13) 0.0210(8) Uani 1 1 d . . . . .
C3_2 C 0.7674(2) 0.2298(5) 0.50917(16) 0.0245(8) Uani 1 1 d . . . . .
H3_2 H 0.801605 0.208807 0.538495 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.7265(2) 0.1113(4) 0.48251(13) 0.0241(7) Uani 1 1 d . . . . .
H4_2 H 0.732648 0.010238 0.494371 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.6771(2) 0.1390(4) 0.43908(13) 0.0217(6) Uani 1 1 d . . . . .
H5_2 H 0.649343 0.057829 0.421592 0.026 Uiso 1 1 calc R U . . .
C6_2 C 0.6687(2) 0.2876(4) 0.42152(12) 0.0198(7) Uani 1 1 d . . . . .
C7_2 C 0.61613(18) 0.3411(4) 0.37584(11) 0.0184(6) Uani 1 1 d . . . . .
C8_2 C 0.64173(18) 0.5138(4) 0.36762(12) 0.0193(6) Uani 1 1 d . . . . .
C9_2 C 0.55448(19) 0.5997(4) 0.36373(11) 0.0200(6) Uani 1 1 d . . . . .
C10_2 C 0.48177(18) 0.5161(4) 0.37628(12) 0.0203(6) Uani 1 1 d . . . . .
C11_2 C 0.6254(2) 0.2367(4) 0.32889(16) 0.0223(8) Uani 1 1 d . . . . .
H11A_2 H 0.685249 0.250691 0.314476 0.027 Uiso 1 1 calc R U . . .
H11B_2 H 0.620681 0.130100 0.340185 0.027 Uiso 1 1 calc R U . . .
C12_2 C 0.5574(2) 0.2634(4) 0.28694(17) 0.0271(9) Uani 1 1 d . . . . .
H12A_2 H 0.498387 0.236390 0.299289 0.041 Uiso 1 1 calc R U . . .
H12B_2 H 0.572167 0.200450 0.257600 0.041 Uiso 1 1 calc R U . . .
H12C_2 H 0.558143 0.370402 0.277085 0.041 Uiso 1 1 calc R U . . .
C13_2 C 0.70708(18) 0.5480(4) 0.32370(12) 0.0218(7) Uani 1 1 d . . . . .
H13A_2 H 0.684786 0.498939 0.292536 0.026 Uiso 1 1 calc R U . . .
H13B_2 H 0.707961 0.658678 0.317678 0.026 Uiso 1 1 calc R U . . .
C14_2 C 0.80178(19) 0.4942(4) 0.33322(14) 0.0257(7) Uani 1 1 d . . . . .
H14A_2 H 0.826373 0.548365 0.362356 0.039 Uiso 1 1 calc R U . . .
H14B_2 H 0.838006 0.514678 0.303255 0.039 Uiso 1 1 calc R U . . .
H14C_2 H 0.801628 0.385146 0.340136 0.039 Uiso 1 1 calc R U . . .
C15_2 C 0.5526(2) 0.7641(4) 0.34917(17) 0.0238(8) Uani 1 1 d . . . . .
H15A_2 H 0.611720 0.808833 0.355195 0.029 Uiso 1 1 calc R U . . .
H15B_2 H 0.509693 0.817995 0.370939 0.029 Uiso 1 1 calc R U . . .
C16_2 C 0.5271(2) 0.7873(5) 0.29353(15) 0.0295(8) Uani 1 1 d . . . . .
H16A_2 H 0.570069 0.735625 0.271791 0.044 Uiso 1 1 calc R U . . .
H16B_2 H 0.526933 0.895818 0.285725 0.044 Uiso 1 1 calc R U . . .
H16C_2 H 0.468076 0.745267 0.287553 0.044 Uiso 1 1 calc R U . . .
C17_2 C 0.38787(18) 0.5731(4) 0.37811(12) 0.0251(7) Uani 1 1 d . . . . .
H17A_2 H 0.388139 0.685165 0.376842 0.030 Uiso 1 1 calc R U . . .
H17B_2 H 0.360551 0.542077 0.410524 0.030 Uiso 1 1 calc R U . . .
C18_2 C 0.3324(2) 0.5121(4) 0.33435(15) 0.0303(8) Uani 1 1 d . . . . .
H18A_2 H 0.358222 0.545042 0.302191 0.045 Uiso 1 1 calc R U . . .
H18B_2 H 0.271879 0.550923 0.337115 0.045 Uiso 1 1 calc R U . . .
H18C_2 H 0.331434 0.401144 0.335667 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.403(4) . ?
C1_1 C6_1 1.411(5) . ?
C1_1 B1_1 1.520(5) . ?
B1_1 C8_1 1.601(5) . ?
B1_1 Cl1_1 1.750(4) . ?
Cl2_1 B2_1 1.763(4) . ?
C2_1 C3_1 1.377(5) . ?
C2_1 H2_1 0.9500 . ?
B2_1 C10_1 1.513(5) . ?
B2_1 C7_1 1.587(4) . ?
C3_1 C4_1 1.383(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.394(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.523(4) . ?
C7_1 C11_1 1.542(5) . ?
C7_1 C8_1 1.587(4) . ?
C8_1 C9_1 1.524(4) . ?
C8_1 C13_1 1.554(4) . ?
C9_1 C10_1 1.364(4) . ?
C9_1 C15_1 1.503(5) . ?
C10_1 C17_1 1.510(4) . ?
C11_1 C12_1 1.537(5) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.528(4) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.537(6) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 C18_1 1.528(4) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C1_2 C2_2 1.397(5) . ?
C1_2 C6_2 1.408(5) . ?
C1_2 B1_2 1.522(5) . ?
Cl1_2 B1_2 1.755(4) . ?
B1_2 C8_2 1.593(5) . ?
Cl2_2 B2_2 1.764(4) . ?
C2_2 C3_2 1.392(5) . ?
C2_2 H2_2 0.9500 . ?
B2_2 C10_2 1.512(5) . ?
B2_2 C7_2 1.591(4) . ?
C3_2 C4_2 1.405(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.392(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.398(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.521(4) . ?
C7_2 C11_2 1.552(5) . ?
C7_2 C8_2 1.588(4) . ?
C8_2 C9_2 1.526(4) . ?
C8_2 C13_2 1.555(4) . ?
C9_2 C10_2 1.366(4) . ?
C9_2 C15_2 1.501(5) . ?
C10_2 C17_2 1.508(4) . ?
C11_2 C12_2 1.531(5) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C14_2 1.530(4) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C16_2 1.535(6) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 C18_2 1.528(5) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C6_1 120.4(3) . . ?
C2_1 C1_1 B1_1 131.9(3) . . ?
C6_1 C1_1 B1_1 107.7(3) . . ?
C1_1 B1_1 C8_1 109.2(3) . . ?
C1_1 B1_1 Cl1_1 124.9(3) . . ?
C8_1 B1_1 Cl1_1 125.9(3) . . ?
C3_1 C2_1 C1_1 119.4(3) . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C10_1 B2_1 C7_1 110.5(3) . . ?
C10_1 B2_1 Cl2_1 125.8(2) . . ?
C7_1 B2_1 Cl2_1 123.7(3) . . ?
C2_1 C3_1 C4_1 120.3(4) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 121.4(3) . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C6_1 C5_1 C4_1 119.1(3) . . ?
C6_1 C5_1 H5_1 120.5 . . ?
C4_1 C5_1 H5_1 120.5 . . ?
C5_1 C6_1 C1_1 119.4(3) . . ?
C5_1 C6_1 C7_1 127.5(3) . . ?
C1_1 C6_1 C7_1 113.0(3) . . ?
C6_1 C7_1 C11_1 113.8(3) . . ?
C6_1 C7_1 B2_1 111.0(3) . . ?
C11_1 C7_1 B2_1 108.5(3) . . ?
C6_1 C7_1 C8_1 106.2(3) . . ?
C11_1 C7_1 C8_1 116.3(3) . . ?
B2_1 C7_1 C8_1 100.2(3) . . ?
C9_1 C8_1 C13_1 113.5(3) . . ?
C9_1 C8_1 C7_1 105.8(2) . . ?
C13_1 C8_1 C7_1 116.6(3) . . ?
C9_1 C8_1 B1_1 109.7(2) . . ?
C13_1 C8_1 B1_1 108.9(2) . . ?
C7_1 C8_1 B1_1 101.6(2) . . ?
C10_1 C9_1 C15_1 124.7(3) . . ?
C10_1 C9_1 C8_1 114.3(3) . . ?
C15_1 C9_1 C8_1 120.9(3) . . ?
C9_1 C10_1 C17_1 125.6(3) . . ?
C9_1 C10_1 B2_1 107.0(3) . . ?
C17_1 C10_1 B2_1 127.4(3) . . ?
C12_1 C11_1 C7_1 115.5(3) . . ?
C12_1 C11_1 H11A_1 108.4 . . ?
C7_1 C11_1 H11A_1 108.4 . . ?
C12_1 C11_1 H11B_1 108.4 . . ?
C7_1 C11_1 H11B_1 108.4 . . ?
H11A_1 C11_1 H11B_1 107.5 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 C13_1 C8_1 114.1(3) . . ?
C14_1 C13_1 H13A_1 108.7 . . ?
C8_1 C13_1 H13A_1 108.7 . . ?
C14_1 C13_1 H13B_1 108.7 . . ?
C8_1 C13_1 H13B_1 108.7 . . ?
H13A_1 C13_1 H13B_1 107.6 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C9_1 C15_1 C16_1 112.6(3) . . ?
C9_1 C15_1 H15A_1 109.1 . . ?
C16_1 C15_1 H15A_1 109.1 . . ?
C9_1 C15_1 H15B_1 109.1 . . ?
C16_1 C15_1 H15B_1 109.1 . . ?
H15A_1 C15_1 H15B_1 107.8 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C10_1 C17_1 C18_1 111.9(3) . . ?
C10_1 C17_1 H17A_1 109.2 . . ?
C18_1 C17_1 H17A_1 109.2 . . ?
C10_1 C17_1 H17B_1 109.2 . . ?
C18_1 C17_1 H17B_1 109.2 . . ?
H17A_1 C17_1 H17B_1 107.9 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C17_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C2_2 C1_2 C6_2 120.7(3) . . ?
C2_2 C1_2 B1_2 132.0(3) . . ?
C6_2 C1_2 B1_2 107.3(3) . . ?
C1_2 B1_2 C8_2 109.7(3) . . ?
C1_2 B1_2 Cl1_2 124.4(3) . . ?
C8_2 B1_2 Cl1_2 125.9(3) . . ?
C3_2 C2_2 C1_2 119.6(3) . . ?
C3_2 C2_2 H2_2 120.2 . . ?
C1_2 C2_2 H2_2 120.2 . . ?
C10_2 B2_2 C7_2 110.7(3) . . ?
C10_2 B2_2 Cl2_2 125.9(2) . . ?
C7_2 B2_2 Cl2_2 123.5(3) . . ?
C2_2 C3_2 C4_2 119.4(3) . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C5_2 C4_2 C3_2 121.3(3) . . ?
C5_2 C4_2 H4_2 119.3 . . ?
C3_2 C4_2 H4_2 119.3 . . ?
C4_2 C5_2 C6_2 119.2(3) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 119.7(3) . . ?
C5_2 C6_2 C7_2 127.0(3) . . ?
C1_2 C6_2 C7_2 113.2(3) . . ?
C6_2 C7_2 C11_2 113.8(3) . . ?
C6_2 C7_2 C8_2 106.2(2) . . ?
C11_2 C7_2 C8_2 116.0(3) . . ?
C6_2 C7_2 B2_2 111.4(3) . . ?
C11_2 C7_2 B2_2 108.5(2) . . ?
C8_2 C7_2 B2_2 100.1(3) . . ?
C9_2 C8_2 C13_2 113.8(3) . . ?
C9_2 C8_2 C7_2 106.0(2) . . ?
C13_2 C8_2 C7_2 116.3(3) . . ?
C9_2 C8_2 B1_2 109.8(3) . . ?
C13_2 C8_2 B1_2 108.8(2) . . ?
C7_2 C8_2 B1_2 101.4(2) . . ?
C10_2 C9_2 C15_2 124.8(3) . . ?
C10_2 C9_2 C8_2 114.3(3) . . ?
C15_2 C9_2 C8_2 120.9(3) . . ?
C9_2 C10_2 C17_2 125.9(3) . . ?
C9_2 C10_2 B2_2 107.0(3) . . ?
C17_2 C10_2 B2_2 127.1(3) . . ?
C12_2 C11_2 C7_2 115.3(3) . . ?
C12_2 C11_2 H11A_2 108.4 . . ?
C7_2 C11_2 H11A_2 108.4 . . ?
C12_2 C11_2 H11B_2 108.4 . . ?
C7_2 C11_2 H11B_2 108.4 . . ?
H11A_2 C11_2 H11B_2 107.5 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C14_2 C13_2 C8_2 114.3(3) . . ?
C14_2 C13_2 H13A_2 108.7 . . ?
C8_2 C13_2 H13A_2 108.7 . . ?
C14_2 C13_2 H13B_2 108.7 . . ?
C8_2 C13_2 H13B_2 108.7 . . ?
H13A_2 C13_2 H13B_2 107.6 . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C9_2 C15_2 C16_2 112.3(3) . . ?
C9_2 C15_2 H15A_2 109.1 . . ?
C16_2 C15_2 H15A_2 109.1 . . ?
C9_2 C15_2 H15B_2 109.1 . . ?
C16_2 C15_2 H15B_2 109.1 . . ?
H15A_2 C15_2 H15B_2 107.9 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C10_2 C17_2 C18_2 112.1(3) . . ?
C10_2 C17_2 H17A_2 109.2 . . ?
C18_2 C17_2 H17A_2 109.2 . . ?
C10_2 C17_2 H17B_2 109.2 . . ?
C18_2 C17_2 H17B_2 109.2 . . ?
H17A_2 C17_2 H17B_2 107.9 . . ?
C17_2 C18_2 H18A_2 109.5 . . ?
C17_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C17_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.052



_chemical_name_systematic        3Bz-Et
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AlHa036_AlHa_a
_database_code_depnum_ccdc_archive 'CCDC 2379412'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_AlHa036_AlHa_a      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00825 Ang.
RESPONSE: crystal was poorly diffracting
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-28
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C34 H24 B2 Cl2, C6 H6'
_chemical_formula_sum            'C40 H30 B2 Cl2'
_chemical_formula_weight         603.16
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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'


_cell_length_a                   13.0142(3)
_cell_length_b                   12.5146(4)
_cell_length_c                   19.1376(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3116.89(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5981
_cell_measurement_theta_min      4.1970
_cell_measurement_theta_max      71.5510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_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).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -1 0.0591
1 0 2 0.0519
-1 0 -2 0.0602
-2 -1 2 0.0921
-2 -1 1 0.0792
2 1 -2 0.0595
0 0 1 0.0397
0 0 -1 0.0645
2 1 2 0.0542
2 1 0 0.0696
2 1 1 0.0656
-2 -1 -1 0.0788
-2 -1 0 0.0847
-2 -1 -2 0.0641
-1 -1 -2 0.0627
1 1 2 0.0406
1 1 0 0.0468
-1 -1 0 0.0838
1 2 2 0.0302
-1 -2 -2 0.0596
2 2 -1 0.0480
-2 -2 1 0.0566
-1 0 2 0.0693
1 1 -1 0.0426
1 0 -2 0.0726
0 1 1 0.0275
0 -1 -1 0.0596
-1 2 2 0.0302
1 -2 -2 0.0887
1 2 -1 0.0341
-1 -2 1 0.0598
1 -2 -1 0.0902
-1 2 1 0.0313
1 2 -2 0.0271
1 -2 0 0.0746
0 0 -1 0.0496

_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.835
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    101.00 132.00   0.50    0.93    --   85.25 131.00-174.80   62
  2  ω    101.00 126.00   0.50    0.93    --   85.25 118.00 -82.52   50
  3  ω    100.00 132.00   0.50    0.93    --   85.25 123.00 -53.01   64
  4  ω    105.00 130.00   0.50    0.93    --   85.25 112.00 115.75   50
  5  ω    104.00 129.00   0.50    0.93    --   85.25 112.00   3.05   50
  6  ω    104.00 138.00   0.50    0.93    --   85.25  26.00-123.88   68
  7  ω     52.00  87.00   0.50    0.93    --   85.25 -86.00-102.47   70
  8  ω     45.00  91.00   0.50    0.93    --   85.25-117.00  26.02   92
  9  ω     50.00  91.00   0.50    0.93    --   85.25 -99.00  53.11   82
 10  ω     16.00  66.00   0.50    0.93    --   58.60 -95.00  90.00  100
 11  ω     47.00  73.00   0.50    0.93    --   85.25 -95.00 132.24   52
 12  ω     41.00  83.00   0.50    0.93    --   85.25-102.00  98.28   84
 13  ω     49.00  91.00   0.50    0.93    --   85.25-109.00  86.12   84
 14  ω     61.00  89.00   0.50    0.93    --   82.35 -95.00-120.00   56
 15  ω   -130.00-101.00   0.50    0.93    --  -79.50 -31.00 -45.56   58
 16  ω   -107.00 -72.00   0.50    0.93    --  -58.00 -49.00 -41.16   70
 17  ω   -111.00 -76.00   0.50    0.93    --  -62.00 -50.00-179.78   70
 18  ω   -124.00 -94.00   0.50    0.93    --  -79.50 -64.00-109.78   60
 19  ω   -102.00 -67.00   0.50    0.93    --  -54.00 -52.00  43.59   70
 20  ω   -124.00 -94.00   0.50    0.93    --  -79.50 -64.00  47.53   60
 21  ω   -126.00 -93.00   0.50    0.93    --  -79.50-120.00 -17.58   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0247543000
_diffrn_orient_matrix_UB_12      0.0866814000
_diffrn_orient_matrix_UB_13      0.0547350000
_diffrn_orient_matrix_UB_21      -0.0869337000
_diffrn_orient_matrix_UB_22      0.0703660000
_diffrn_orient_matrix_UB_23      -0.0295130000
_diffrn_orient_matrix_UB_31      -0.0763731000
_diffrn_orient_matrix_UB_32      -0.0519550000
_diffrn_orient_matrix_UB_33      0.0511201000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            17134
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.221
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.684
_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 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             5541
_reflns_number_gt                4671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.872
_reflns_Friedel_fraction_full    0.880

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+2.6574P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5541
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1_1 C 0.3345(4) 0.5001(4) 0.5043(3) 0.0189(11) Uani 1 1 d . . . . .
C2_1 C 0.4117(4) 0.5661(4) 0.4775(3) 0.0179(12) Uani 1 1 d . . . . .
C3_1 C 0.3880(4) 0.6504(4) 0.4334(3) 0.0218(12) Uani 1 1 d . . . . .
H3_1 H 0.440619 0.695655 0.415723 0.026 Uiso 1 1 calc R U . . .
C4_1 C 0.2859(4) 0.6674(5) 0.4154(3) 0.0271(14) Uani 1 1 d . . . . .
H4_1 H 0.268584 0.724995 0.385257 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.2087(4) 0.6014(5) 0.4409(3) 0.0280(14) Uani 1 1 d . . . . .
H5_1 H 0.139455 0.613783 0.427417 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.2313(4) 0.5182(5) 0.4855(3) 0.0225(12) Uani 1 1 d . . . . .
H6_1 H 0.178175 0.473821 0.503335 0.027 Uiso 1 1 calc R U . . .
C3_2 C 0.5204(4) 0.5363(4) 0.5030(3) 0.0164(11) Uani 1 1 d . . . . .
B1_2 B 0.3829(5) 0.4188(5) 0.5534(4) 0.0203(13) Uani 1 1 d . . . . .
Cl1_2 Cl 0.31379(9) 0.32888(11) 0.60484(9) 0.0289(3) Uani 1 1 d . . . . .
C4_2 C 0.5049(4) 0.4278(4) 0.5469(3) 0.0182(11) Uani 1 1 d . . . . .
B2_2 B 0.5801(5) 0.4955(5) 0.4372(4) 0.0211(14) Uani 1 1 d . . . . .
Cl2_2 Cl 0.62777(10) 0.57944(10) 0.36990(8) 0.0268(3) Uani 1 1 d . . . . .
C5_2 C 0.5394(4) 0.3383(4) 0.4960(3) 0.0181(11) Uani 1 1 d . . . . .
C6_2 C 0.5850(4) 0.3745(4) 0.4361(3) 0.0188(12) Uani 1 1 d . . . . .
C1_3 C 0.5689(4) 0.6279(4) 0.5442(3) 0.0207(12) Uani 1 1 d . . . . .
C2_3 C 0.5101(4) 0.6924(5) 0.5870(3) 0.0278(14) Uani 1 1 d . . . . .
H2_3 H 0.438319 0.679821 0.590536 0.033 Uiso 1 1 calc R U . . .
C3_3 C 0.5536(5) 0.7749(5) 0.6249(3) 0.0326(15) Uani 1 1 d . . . . .
H3_3 H 0.511603 0.818749 0.653651 0.039 Uiso 1 1 calc R U . . .
C4_3 C 0.6578(5) 0.7938(5) 0.6211(3) 0.0333(15) Uani 1 1 d . . . . .
H4_3 H 0.688240 0.850944 0.646375 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.7169(5) 0.7279(6) 0.5796(4) 0.0385(17) Uani 1 1 d . . . . .
H5_3 H 0.788976 0.739289 0.577280 0.046 Uiso 1 1 calc R U . . .
C6_3 C 0.6743(4) 0.6463(5) 0.5416(4) 0.0291(14) Uani 1 1 d . . . . .
H6_3 H 0.716914 0.602127 0.513504 0.035 Uiso 1 1 calc R U . . .
C1_4 C 0.5676(4) 0.4278(4) 0.6141(3) 0.0187(11) Uani 1 1 d . . . . .
C2_4 C 0.5256(4) 0.4549(4) 0.6778(3) 0.0215(12) Uani 1 1 d . . . . .
H2_4 H 0.454378 0.470881 0.680422 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.5842(4) 0.4594(5) 0.7380(3) 0.0244(13) Uani 1 1 d . . . . .
H3_4 H 0.552992 0.478287 0.781122 0.029 Uiso 1 1 calc R U . . .
C4_4 C 0.6883(4) 0.4366(4) 0.7355(3) 0.0232(12) Uani 1 1 d . . . . .
H4_4 H 0.728638 0.438796 0.776818 0.028 Uiso 1 1 calc R U . . .
C5_4 C 0.7327(4) 0.4106(5) 0.6721(3) 0.0252(13) Uani 1 1 d . . . . .
H5_4 H 0.804267 0.396111 0.669566 0.030 Uiso 1 1 calc R U . . .
C6_4 C 0.6735(4) 0.4056(4) 0.6127(3) 0.0220(12) Uani 1 1 d . . . . .
H6_4 H 0.704916 0.386771 0.569643 0.026 Uiso 1 1 calc R U . . .
C1_5 C 0.5152(4) 0.2247(4) 0.5119(3) 0.0190(12) Uani 1 1 d . . . . .
C2_5 C 0.5289(4) 0.1788(4) 0.5775(3) 0.0204(12) Uani 1 1 d . . . . .
H2_5 H 0.558100 0.219614 0.614350 0.024 Uiso 1 1 calc R U . . .
C3_5 C 0.4999(4) 0.0724(4) 0.5893(3) 0.0239(13) Uani 1 1 d . . . . .
H3_5 H 0.512214 0.040590 0.633639 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.4536(4) 0.0136(5) 0.5373(3) 0.0256(13) Uani 1 1 d . . . . .
H4_5 H 0.431732 -0.057525 0.546176 0.031 Uiso 1 1 calc R U . . .
C5_5 C 0.4390(4) 0.0583(5) 0.4723(4) 0.0270(14) Uani 1 1 d . . . . .
H5_5 H 0.407871 0.017373 0.436228 0.032 Uiso 1 1 calc R U . . .
C6_5 C 0.4694(4) 0.1628(4) 0.4591(3) 0.0226(12) Uani 1 1 d . . . . .
H6_5 H 0.459232 0.192747 0.414032 0.027 Uiso 1 1 calc R U . . .
C1_6 C 0.6364(4) 0.3066(4) 0.3829(3) 0.0198(12) Uani 1 1 d . . . . .
C2_6 C 0.7149(4) 0.2372(5) 0.4001(3) 0.0236(13) Uani 1 1 d . . . . .
H2_6 H 0.732330 0.226559 0.447798 0.028 Uiso 1 1 calc R U . . .
C3_6 C 0.7685(5) 0.1829(5) 0.3487(3) 0.0289(14) Uani 1 1 d . . . . .
H3_6 H 0.822578 0.135868 0.361565 0.035 Uiso 1 1 calc R U . . .
C4_6 C 0.7448(4) 0.1960(4) 0.2796(3) 0.0255(13) Uani 1 1 d . . . . .
H4_6 H 0.782747 0.159153 0.244651 0.031 Uiso 1 1 calc R U . . .
C5_6 C 0.6652(5) 0.2632(5) 0.2612(3) 0.0254(13) Uani 1 1 d . . . . .
H5_6 H 0.647423 0.271422 0.213343 0.031 Uiso 1 1 calc R U . . .
C6_6 C 0.6111(4) 0.3188(4) 0.3116(3) 0.0224(13) Uani 1 1 d . . . . .
H6_6 H 0.556843 0.365306 0.298243 0.027 Uiso 1 1 calc R U . . .
C1_7 C 1.0247(5) 0.5006(6) 0.2921(4) 0.0374(16) Uani 1 1 d . . . . .
H1_7 H 1.083764 0.458657 0.302110 0.045 Uiso 1 1 calc R U . . .
C2_7 C 0.9318(6) 0.4521(5) 0.2814(4) 0.0374(17) Uani 1 1 d . . . . .
H2_7 H 0.925943 0.376640 0.285027 0.045 Uiso 1 1 calc R U . . .
C3_7 C 0.8463(5) 0.5133(7) 0.2653(4) 0.0417(18) Uani 1 1 d . . . . .
H3_7 H 0.781873 0.479818 0.257161 0.050 Uiso 1 1 calc R U . . .
C4_7 C 0.8550(5) 0.6222(6) 0.2611(4) 0.0391(17) Uani 1 1 d . . . . .
H4_7 H 0.796126 0.664086 0.250645 0.047 Uiso 1 1 calc R U . . .
C5_7 C 0.9471(6) 0.6710(5) 0.2718(4) 0.0364(16) Uani 1 1 d . . . . .
H5_7 H 0.952549 0.746501 0.267927 0.044 Uiso 1 1 calc R U . . .
C6_7 C 1.0327(5) 0.6109(6) 0.2882(4) 0.0347(16) Uani 1 1 d . . . . .
H6_7 H 1.096756 0.644859 0.296876 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.398(7) . ?
C1_1 C6_1 1.408(7) . ?
C1_1 B1_2 1.522(9) . ?
C2_1 C3_1 1.386(8) . ?
C2_1 C3_2 1.542(7) . ?
C3_1 C4_1 1.390(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.389(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.379(9) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C3_2 C1_3 1.528(7) . ?
C3_2 B2_2 1.565(9) . ?
C3_2 C4_2 1.610(7) . ?
B1_2 C4_2 1.596(8) . ?
B1_2 Cl1_2 1.746(7) . ?
C4_2 C1_4 1.524(8) . ?
C4_2 C5_2 1.550(7) . ?
B2_2 C6_2 1.516(8) . ?
B2_2 Cl2_2 1.773(7) . ?
C5_2 C6_2 1.368(8) . ?
C5_2 C1_5 1.489(7) . ?
C6_2 C1_6 1.486(7) . ?
C1_3 C2_3 1.382(8) . ?
C1_3 C6_3 1.392(7) . ?
C2_3 C3_3 1.383(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.378(9) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.379(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.370(9) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.377(8) . ?
C1_4 C6_4 1.407(7) . ?
C2_4 C3_4 1.382(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.385(8) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.383(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.374(8) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.393(8) . ?
C1_5 C6_5 1.404(8) . ?
C2_5 C3_5 1.402(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.377(9) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.376(9) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.391(8) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.381(8) . ?
C1_6 C6_6 1.412(8) . ?
C2_6 C3_6 1.385(8) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.367(9) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.381(8) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.382(8) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.368(10) . ?
C1_7 C6_7 1.386(10) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.385(10) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.370(11) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.361(10) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.381(10) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C6_1 119.8(5) . . ?
C2_1 C1_1 B1_2 108.9(5) . . ?
C6_1 C1_1 B1_2 131.3(5) . . ?
C3_1 C2_1 C1_1 120.9(5) . . ?
C3_1 C2_1 C3_2 125.5(5) . . ?
C1_1 C2_1 C3_2 113.6(5) . . ?
C2_1 C3_1 C4_1 118.7(5) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C5_1 C4_1 C3_1 120.9(6) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C6_1 C5_1 C4_1 120.8(5) . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 118.8(5) . . ?
C5_1 C6_1 H6_1 120.6 . . ?
C1_1 C6_1 H6_1 120.6 . . ?
C1_3 C3_2 C2_1 111.1(4) . . ?
C1_3 C3_2 B2_2 117.0(4) . . ?
C2_1 C3_2 B2_2 106.3(5) . . ?
C1_3 C3_2 C4_2 114.5(5) . . ?
C2_1 C3_2 C4_2 104.7(4) . . ?
B2_2 C3_2 C4_2 102.0(4) . . ?
C1_1 B1_2 C4_2 108.5(5) . . ?
C1_1 B1_2 Cl1_2 124.5(4) . . ?
C4_2 B1_2 Cl1_2 127.0(5) . . ?
C1_4 C4_2 C5_2 112.1(4) . . ?
C1_4 C4_2 B1_2 117.8(5) . . ?
C5_2 C4_2 B1_2 106.6(4) . . ?
C1_4 C4_2 C3_2 111.9(4) . . ?
C5_2 C4_2 C3_2 104.2(4) . . ?
B1_2 C4_2 C3_2 103.0(4) . . ?
C6_2 B2_2 C3_2 110.9(5) . . ?
C6_2 B2_2 Cl2_2 124.6(5) . . ?
C3_2 B2_2 Cl2_2 124.4(4) . . ?
C6_2 C5_2 C1_5 125.4(5) . . ?
C6_2 C5_2 C4_2 114.4(5) . . ?
C1_5 C5_2 C4_2 120.0(5) . . ?
C5_2 C6_2 C1_6 125.5(5) . . ?
C5_2 C6_2 B2_2 107.5(5) . . ?
C1_6 C6_2 B2_2 126.9(5) . . ?
C2_3 C1_3 C6_3 118.0(5) . . ?
C2_3 C1_3 C3_2 121.1(5) . . ?
C6_3 C1_3 C3_2 120.9(5) . . ?
C1_3 C2_3 C3_3 121.4(5) . . ?
C1_3 C2_3 H2_3 119.3 . . ?
C3_3 C2_3 H2_3 119.3 . . ?
C4_3 C3_3 C2_3 120.2(6) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C3_3 C4_3 C5_3 118.5(6) . . ?
C3_3 C4_3 H4_3 120.8 . . ?
C5_3 C4_3 H4_3 120.8 . . ?
C6_3 C5_3 C4_3 121.7(6) . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 120.2(6) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C1_3 C6_3 H6_3 119.9 . . ?
C2_4 C1_4 C6_4 117.0(5) . . ?
C2_4 C1_4 C4_2 122.4(4) . . ?
C6_4 C1_4 C4_2 120.6(5) . . ?
C1_4 C2_4 C3_4 121.9(5) . . ?
C1_4 C2_4 H2_4 119.0 . . ?
C3_4 C2_4 H2_4 119.0 . . ?
C2_4 C3_4 C4_4 120.1(5) . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C5_4 C4_4 C3_4 119.2(6) . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C6_4 C5_4 C4_4 120.1(5) . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 121.7(6) . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C1_4 C6_4 H6_4 119.2 . . ?
C2_5 C1_5 C6_5 118.4(5) . . ?
C2_5 C1_5 C5_2 123.5(5) . . ?
C6_5 C1_5 C5_2 118.0(5) . . ?
C1_5 C2_5 C3_5 120.2(5) . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C4_5 C3_5 C2_5 120.5(6) . . ?
C4_5 C3_5 H3_5 119.7 . . ?
C2_5 C3_5 H3_5 119.7 . . ?
C5_5 C4_5 C3_5 119.8(5) . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 120.4(6) . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C1_5 120.6(6) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C1_5 C6_5 H6_5 119.7 . . ?
C2_6 C1_6 C6_6 118.2(5) . . ?
C2_6 C1_6 C6_2 121.9(5) . . ?
C6_6 C1_6 C6_2 119.7(5) . . ?
C1_6 C2_6 C3_6 120.8(6) . . ?
C1_6 C2_6 H2_6 119.6 . . ?
C3_6 C2_6 H2_6 119.6 . . ?
C4_6 C3_6 C2_6 121.0(6) . . ?
C4_6 C3_6 H3_6 119.5 . . ?
C2_6 C3_6 H3_6 119.5 . . ?
C3_6 C4_6 C5_6 119.2(5) . . ?
C3_6 C4_6 H4_6 120.4 . . ?
C5_6 C4_6 H4_6 120.4 . . ?
C4_6 C5_6 C6_6 120.7(6) . . ?
C4_6 C5_6 H5_6 119.6 . . ?
C6_6 C5_6 H5_6 119.6 . . ?
C5_6 C6_6 C1_6 120.1(5) . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C1_6 C6_6 H6_6 120.0 . . ?
C2_7 C1_7 C6_7 120.0(6) . . ?
C2_7 C1_7 H1_7 120.0 . . ?
C6_7 C1_7 H1_7 120.0 . . ?
C1_7 C2_7 C3_7 119.9(6) . . ?
C1_7 C2_7 H2_7 120.1 . . ?
C3_7 C2_7 H2_7 120.1 . . ?
C4_7 C3_7 C2_7 119.7(6) . . ?
C4_7 C3_7 H3_7 120.1 . . ?
C2_7 C3_7 H3_7 120.1 . . ?
C5_7 C4_7 C3_7 120.7(7) . . ?
C5_7 C4_7 H4_7 119.6 . . ?
C3_7 C4_7 H4_7 119.6 . . ?
C4_7 C5_7 C6_7 120.0(6) . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C5_7 C6_7 C1_7 119.6(6) . . ?
C5_7 C6_7 H6_7 120.2 . . ?
C1_7 C6_7 H6_7 120.2 . . ?

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_1 C1_1 C2_1 C3_1 0.9(8) . . . . ?
B1_2 C1_1 C2_1 C3_1 -177.3(5) . . . . ?
C6_1 C1_1 C2_1 C3_2 179.9(5) . . . . ?
B1_2 C1_1 C2_1 C3_2 1.7(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(8) . . . . ?
C3_2 C2_1 C3_1 C4_1 -179.6(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.1(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.9(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.1(8) . . . . ?
B1_2 C1_1 C6_1 C5_1 177.7(6) . . . . ?
C3_1 C2_1 C3_2 C1_3 60.5(7) . . . . ?
C1_1 C2_1 C3_2 C1_3 -118.4(5) . . . . ?
C3_1 C2_1 C3_2 B2_2 -67.8(7) . . . . ?
C1_1 C2_1 C3_2 B2_2 113.2(5) . . . . ?
C3_1 C2_1 C3_2 C4_2 -175.3(5) . . . . ?
C1_1 C2_1 C3_2 C4_2 5.8(6) . . . . ?
C2_1 C1_1 B1_2 C4_2 -8.6(6) . . . . ?
C6_1 C1_1 B1_2 C4_2 173.5(6) . . . . ?
C2_1 C1_1 B1_2 Cl1_2 173.6(5) . . . . ?
C6_1 C1_1 B1_2 Cl1_2 -4.4(9) . . . . ?
C1_1 B1_2 C4_2 C1_4 135.2(5) . . . . ?
Cl1_2 B1_2 C4_2 C1_4 -47.1(7) . . . . ?
C1_1 B1_2 C4_2 C5_2 -97.8(5) . . . . ?
Cl1_2 B1_2 C4_2 C5_2 79.9(6) . . . . ?
C1_1 B1_2 C4_2 C3_2 11.5(6) . . . . ?
Cl1_2 B1_2 C4_2 C3_2 -170.7(5) . . . . ?
C1_3 C3_2 C4_2 C1_4 -15.6(6) . . . . ?
C2_1 C3_2 C4_2 C1_4 -137.6(4) . . . . ?
B2_2 C3_2 C4_2 C1_4 111.8(5) . . . . ?
C1_3 C3_2 C4_2 C5_2 -137.0(4) . . . . ?
C2_1 C3_2 C4_2 C5_2 101.0(5) . . . . ?
B2_2 C3_2 C4_2 C5_2 -9.6(5) . . . . ?
C1_3 C3_2 C4_2 B1_2 111.8(5) . . . . ?
C2_1 C3_2 C4_2 B1_2 -10.1(5) . . . . ?
B2_2 C3_2 C4_2 B1_2 -120.7(5) . . . . ?
C1_3 C3_2 B2_2 C6_2 133.9(5) . . . . ?
C2_1 C3_2 B2_2 C6_2 -101.3(5) . . . . ?
C4_2 C3_2 B2_2 C6_2 8.1(6) . . . . ?
C1_3 C3_2 B2_2 Cl2_2 -50.2(7) . . . . ?
C2_1 C3_2 B2_2 Cl2_2 74.6(6) . . . . ?
C4_2 C3_2 B2_2 Cl2_2 -176.0(4) . . . . ?
C1_4 C4_2 C5_2 C6_2 -112.2(5) . . . . ?
B1_2 C4_2 C5_2 C6_2 117.4(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 9.0(6) . . . . ?
C1_4 C4_2 C5_2 C1_5 72.0(6) . . . . ?
B1_2 C4_2 C5_2 C1_5 -58.3(6) . . . . ?
C3_2 C4_2 C5_2 C1_5 -166.8(4) . . . . ?
C1_5 C5_2 C6_2 C1_6 -12.5(9) . . . . ?
C4_2 C5_2 C6_2 C1_6 172.1(5) . . . . ?
C1_5 C5_2 C6_2 B2_2 171.6(5) . . . . ?
C4_2 C5_2 C6_2 B2_2 -3.9(6) . . . . ?
C3_2 B2_2 C6_2 C5_2 -3.1(6) . . . . ?
Cl2_2 B2_2 C6_2 C5_2 -179.0(4) . . . . ?
C3_2 B2_2 C6_2 C1_6 -179.0(5) . . . . ?
Cl2_2 B2_2 C6_2 C1_6 5.1(8) . . . . ?
C2_1 C3_2 C1_3 C2_3 35.8(7) . . . . ?
B2_2 C3_2 C1_3 C2_3 158.1(6) . . . . ?
C4_2 C3_2 C1_3 C2_3 -82.6(6) . . . . ?
C2_1 C3_2 C1_3 C6_3 -146.6(5) . . . . ?
B2_2 C3_2 C1_3 C6_3 -24.3(8) . . . . ?
C4_2 C3_2 C1_3 C6_3 95.0(7) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.8(9) . . . . ?
C3_2 C1_3 C2_3 C3_3 179.5(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.7(10) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.9(10) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.2(10) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0(11) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.5(10) . . . . ?
C3_2 C1_3 C6_3 C5_3 -179.2(6) . . . . ?
C5_2 C4_2 C1_4 C2_4 -145.7(5) . . . . ?
B1_2 C4_2 C1_4 C2_4 -21.4(7) . . . . ?
C3_2 C4_2 C1_4 C2_4 97.6(6) . . . . ?
C5_2 C4_2 C1_4 C6_4 37.9(7) . . . . ?
B1_2 C4_2 C1_4 C6_4 162.2(5) . . . . ?
C3_2 C4_2 C1_4 C6_4 -78.7(6) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.5(8) . . . . ?
C4_2 C1_4 C2_4 C3_4 -177.0(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.1(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.8(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.2(9) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.8(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0(8) . . . . ?
C4_2 C1_4 C6_4 C5_4 176.6(5) . . . . ?
C6_2 C5_2 C1_5 C2_5 139.4(6) . . . . ?
C4_2 C5_2 C1_5 C2_5 -45.3(7) . . . . ?
C6_2 C5_2 C1_5 C6_5 -45.2(8) . . . . ?
C4_2 C5_2 C1_5 C6_5 130.1(5) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.6(8) . . . . ?
C5_2 C1_5 C2_5 C3_5 177.0(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 -2.7(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 2.3(8) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.9(9) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.2(9) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.2(8) . . . . ?
C5_2 C1_5 C6_5 C5_5 -175.8(5) . . . . ?
C5_2 C6_2 C1_6 C2_6 -55.3(8) . . . . ?
B2_2 C6_2 C1_6 C2_6 119.9(6) . . . . ?
C5_2 C6_2 C1_6 C6_6 130.2(6) . . . . ?
B2_2 C6_2 C1_6 C6_6 -54.6(8) . . . . ?
C6_6 C1_6 C2_6 C3_6 1.3(8) . . . . ?
C6_2 C1_6 C2_6 C3_6 -173.3(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.4(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.9(9) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.4(9) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.5(9) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.8(8) . . . . ?
C6_2 C1_6 C6_6 C5_6 173.9(5) . . . . ?
C6_7 C1_7 C2_7 C3_7 1.4(10) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.9(11) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.8(11) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.1(11) . . . . ?
C4_7 C5_7 C6_7 C1_7 1.6(11) . . . . ?
C2_7 C1_7 C6_7 C5_7 -1.7(10) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.059



_chemical_name_systematic        3Bz-Ph
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6H6'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_JoBo014_JoBo_a
_database_code_depnum_ccdc_archive 'CCDC 2379415'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4n (K.Radacki, 2005-23)'
_audit_creation_date             2023-09-28
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C38 H26 B2 Br2'
_chemical_formula_sum            'C38 H26 B2 Br2'
_chemical_formula_weight         664.03
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'
Br Br -0.6763 1.2805 '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                   9.80220(10)
_cell_length_b                   8.80000(10)
_cell_length_c                   33.2868(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3100(10)
_cell_angle_gamma                90
_cell_volume                     2871.26(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18157
_cell_measurement_theta_min      4.6840
_cell_measurement_theta_max      74.0990

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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_preparation       
;
 Crystals were grown at 20 °C from saturated solution in pentane. 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).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0305
0 0 -1 0.0743
-2 1 -2 0.0670
2 -1 2 0.0377
-1 0 -1 0.0644
-1 0 1 0.0604
-2 -1 -1 0.0656
-2 -1 -2 0.0660
-1 -1 0 0.0616
-1 -1 1 0.0565
0 1 1 0.0333
0 -1 -1 0.0543
0 1 0 0.0336
0 -1 0 0.0365
0 1 -1 0.0378
0 -1 1 0.0396
-1 1 1 0.0532

_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.778
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     43.00  90.00   0.50    0.30    --   82.26 -95.00  90.00   94
  2  ω     32.00  62.00   0.50    0.30    --   58.45 -95.00 150.00   60
  3  ω     47.00 133.00   0.50    0.30    --   82.26  15.00  60.00  172
  4  ω     65.00  90.00   0.50    0.30    --   82.26 -95.00   0.00   50
  5  ω     68.00  93.00   0.50    0.30    --   85.25 -97.00 146.55   50
  6  ω     52.00  90.00   0.50    0.30    --   82.26 -95.00 -90.00   76
  7  ω     41.00  90.00   0.50    0.30    --   82.26 -95.00-180.00   98
  8  ω     46.00 113.00   0.50    0.30    --   82.26  15.00-120.00  134
  9  ω     44.00  87.00   0.50    0.30    --   82.26 -95.00-120.00   86
 10  ω     51.00  89.00   0.50    0.30    --   82.26 -95.00 -30.00   76
 11  ω     48.00  88.00   0.50    0.30    --   82.26  15.00 150.00   80
 12  ω     44.00  92.00   0.50    0.30    --   85.25 -95.00-136.30   96
 13  ω    -51.00 -26.00   0.50    0.30    --  -69.54 126.00 -90.00   50
 14  ω   -119.00 -42.00   0.50    0.30    --  -76.37 -15.00  90.00  154
 15  ω     95.00 127.00   0.50    0.30    --   82.26  15.00 150.00   64
 16  ω     17.00  43.00   0.50    0.30    --   58.45 -95.00-150.00   52
 17  ω    -68.00 -38.00   0.50    0.30    --  -76.37 112.00-150.00   60
 18  ω    -71.00 -31.00   0.50    0.30    --  -76.37 112.00   0.00   80
 19  ω    103.00 130.00   0.50    0.30    --   82.26  15.00 -60.00   54
 20  ω     63.00  88.00   0.50    0.30    --   82.26 -95.00 120.00   50
 21  ω     22.00  48.00   0.50    0.30    --   58.45 -95.00  60.00   52
 22  ω     56.00  90.00   0.50    0.30    --   82.26 -95.00  60.00   68
 23  ω    -61.00 -33.00   0.50    0.30    --  -76.37 112.00 -60.00   56
 24  ω    -97.00 -44.00   0.50    0.30    --  -79.50 115.00-107.48  106
 25  ω    -76.00 -41.00   0.50    0.30    --  -76.37 -15.00   0.00   70
 26  ω    -97.00 -63.00   0.50    0.30    --  -79.50 116.00 -26.11   68
 27  ω    -91.00 -43.00   0.50    0.30    --  -76.37 112.00 150.00   96
 28  ω    -57.00 -32.00   0.50    0.30    --  -76.37 112.00 -90.00   50
 29  ω   -121.00 -56.00   0.50    0.30    --  -76.37 -15.00 -30.00  130
 30  ω     52.00  78.00   0.50    0.30    --   58.45  15.00   0.00   52
 31  ω    -66.00 -35.00   0.50    0.30    --  -76.37 112.00  60.00   62
 32  ω    -97.00 -35.00   0.50    0.30    --  -79.50 115.00  99.51  124
 33  ω     52.00 100.00   0.50    0.30    --   82.26  15.00 -60.00   96
 34  ω   -119.00 -44.00   0.50    0.30    --  -76.37 -15.00-150.00  150
 35  ω     83.00 109.00   0.50    0.30    --   58.45  15.00   0.00   52
 36  ω     22.00  56.00   0.50    0.30    --   58.45-126.00 -90.00   68
 37  ω     40.00  69.00   0.50    0.30    --   82.26-112.00  30.00   58
 38  ω     40.00  65.00   0.50    0.30    --   82.26 -95.00 -60.00   50
 39  ω     68.00  93.00   0.50    0.30    --   85.25 -98.00  45.51   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0610147000
_diffrn_orient_matrix_UB_12      0.1594001000
_diffrn_orient_matrix_UB_13      -0.0064683000
_diffrn_orient_matrix_UB_21      -0.1277195000
_diffrn_orient_matrix_UB_22      0.0464707000
_diffrn_orient_matrix_UB_23      -0.0242304000
_diffrn_orient_matrix_UB_31      -0.0682383000
_diffrn_orient_matrix_UB_32      0.0554640000
_diffrn_orient_matrix_UB_33      0.0389129000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            35555
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         74.940
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5714
_reflns_number_gt                5096
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0814P)²+3.3518P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5714
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.113
_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_
_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
B1_1 B 0.6495(3) 0.4930(4) 0.61982(10) 0.0274(7) Uani 1 1 d . . . . .
B2_1 B 0.6609(3) 0.1180(4) 0.59788(10) 0.0278(6) Uani 1 1 d . . . . .
Br1_1 Br 0.75519(3) 0.67459(4) 0.62595(2) 0.03570(12) Uani 1 1 d . . . . .
Br2_1 Br 0.59599(3) -0.01236(4) 0.55548(2) 0.03751(12) Uani 1 1 d . . . . .
C1_1 C 0.5340(3) 0.4744(3) 0.58974(9) 0.0282(6) Uani 1 1 d . . . . .
C2_1 C 0.4793(3) 0.5732(3) 0.56145(9) 0.0288(6) Uani 1 1 d . . . . .
H2_1 H 0.514211 0.673564 0.559385 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.3731(3) 0.5267(3) 0.53585(9) 0.0292(6) Uani 1 1 d . . . . .
C4_1 C 0.3160(3) 0.6248(4) 0.50629(9) 0.0317(6) Uani 1 1 d . . . . .
H4_1 H 0.351281 0.724677 0.503247 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.2112(3) 0.5774(4) 0.48222(9) 0.0345(7) Uani 1 1 d . . . . .
H5_1 H 0.172996 0.645036 0.462978 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.1593(3) 0.4286(4) 0.48573(9) 0.0358(7) Uani 1 1 d . . . . .
H6_1 H 0.087423 0.396178 0.468496 0.043 Uiso 1 1 calc R U . . .
C7_1 C 0.2116(3) 0.3304(4) 0.51381(9) 0.0332(7) Uani 1 1 d . . . . .
H7_1 H 0.174980 0.230772 0.516010 0.040 Uiso 1 1 calc R U . . .
C8_1 C 0.3201(3) 0.3759(3) 0.53970(8) 0.0294(6) Uani 1 1 d . . . . .
C9_1 C 0.3756(3) 0.2767(3) 0.56910(9) 0.0295(6) Uani 1 1 d . . . . .
H9_1 H 0.339128 0.177362 0.572208 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.4818(3) 0.3236(3) 0.59305(9) 0.0280(6) Uani 1 1 d . . . . .
C11_1 C 0.5619(3) 0.2248(3) 0.62249(8) 0.0274(6) Uani 1 1 d . . . . .
C12_1 C 0.8100(3) 0.1458(3) 0.60976(8) 0.0275(6) Uani 1 1 d . . . . .
C13_1 C 0.8114(3) 0.2725(3) 0.63366(8) 0.0264(6) Uani 1 1 d . . . . .
C14_1 C 0.6709(3) 0.3372(3) 0.64419(8) 0.0266(6) Uani 1 1 d . . . . .
C1_2 C 0.4725(3) 0.1376(3) 0.65212(9) 0.0287(6) Uani 1 1 d . . . . .
C2_2 C 0.3575(3) 0.2060(4) 0.66890(9) 0.0307(6) Uani 1 1 d . . . . .
H2_2 H 0.330921 0.304600 0.660260 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.2816(3) 0.1321(4) 0.69797(9) 0.0346(7) Uani 1 1 d . . . . .
H3_2 H 0.205460 0.181756 0.709661 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.3160(4) -0.0140(4) 0.71016(10) 0.0375(7) Uani 1 1 d . . . . .
H4_2 H 0.262375 -0.065471 0.729565 0.045 Uiso 1 1 calc R U . . .
C5_2 C 0.4297(4) -0.0838(4) 0.69363(10) 0.0370(7) Uani 1 1 d . . . . .
H5_2 H 0.455046 -0.183160 0.702006 0.044 Uiso 1 1 calc R U . . .
C6_2 C 0.5067(3) -0.0083(4) 0.66477(10) 0.0328(7) Uani 1 1 d . . . . .
H6_2 H 0.583920 -0.057299 0.653514 0.039 Uiso 1 1 calc R U . . .
C1_3 C 0.9328(3) 0.0581(3) 0.59764(9) 0.0285(6) Uani 1 1 d . . . . .
C2_3 C 0.9442(3) -0.0031(4) 0.55905(10) 0.0338(7) Uani 1 1 d . . . . .
H2_3 H 0.873977 0.014353 0.539818 0.041 Uiso 1 1 calc R U . . .
C3_3 C 1.0581(3) -0.0896(4) 0.54850(10) 0.0375(7) Uani 1 1 d . . . . .
H3_3 H 1.064599 -0.131288 0.522256 0.045 Uiso 1 1 calc R U . . .
C4_3 C 1.1612(3) -0.1146(4) 0.57622(10) 0.0365(7) Uani 1 1 d . . . . .
H4_3 H 1.238986 -0.172566 0.568956 0.044 Uiso 1 1 calc R U . . .
C5_3 C 1.1508(3) -0.0552(4) 0.61458(10) 0.0351(7) Uani 1 1 d . . . . .
H5_3 H 1.221510 -0.072513 0.633672 0.042 Uiso 1 1 calc R U . . .
C6_3 C 1.0375(3) 0.0297(3) 0.62518(9) 0.0316(6) Uani 1 1 d . . . . .
H6_3 H 1.031015 0.069130 0.651659 0.038 Uiso 1 1 calc R U . . .
C1_4 C 0.9356(3) 0.3614(3) 0.64451(8) 0.0275(6) Uani 1 1 d . . . . .
C2_4 C 1.0243(3) 0.4040(4) 0.61329(9) 0.0308(6) Uani 1 1 d . . . . .
H2_4 H 1.011405 0.362025 0.587248 0.037 Uiso 1 1 calc R U . . .
C3_4 C 1.1296(3) 0.5053(4) 0.61974(10) 0.0353(7) Uani 1 1 d . . . . .
H3_4 H 1.185821 0.534929 0.597951 0.042 Uiso 1 1 calc R U . . .
C4_4 C 1.1540(3) 0.5644(4) 0.65774(10) 0.0370(7) Uani 1 1 d . . . . .
H4_4 H 1.226129 0.634665 0.662099 0.044 Uiso 1 1 calc R U . . .
C5_4 C 1.0715(3) 0.5192(4) 0.68928(10) 0.0353(7) Uani 1 1 d . . . . .
H5_4 H 1.089057 0.556586 0.715570 0.042 Uiso 1 1 calc R U . . .
C6_4 C 0.9631(3) 0.4194(4) 0.68283(9) 0.0314(6) Uani 1 1 d . . . . .
H6_4 H 0.907181 0.390498 0.704761 0.038 Uiso 1 1 calc R U . . .
C1_5 C 0.6458(3) 0.3522(3) 0.68916(8) 0.0280(6) Uani 1 1 d . . . . .
C2_5 C 0.6910(3) 0.2400(4) 0.71566(9) 0.0322(6) Uani 1 1 d . . . . .
H2_5 H 0.741661 0.156184 0.705678 0.039 Uiso 1 1 calc R U . . .
C3_5 C 0.6630(4) 0.2492(4) 0.75653(9) 0.0383(7) Uani 1 1 d . . . . .
H3_5 H 0.694886 0.171989 0.774192 0.046 Uiso 1 1 calc R U . . .
C4_5 C 0.5891(4) 0.3698(4) 0.77151(10) 0.0421(8) Uani 1 1 d . . . . .
H4_5 H 0.570592 0.376399 0.799434 0.050 Uiso 1 1 calc R U . . .
C5_5 C 0.5426(4) 0.4806(4) 0.74565(11) 0.0401(8) Uani 1 1 d . . . . .
H5_5 H 0.490681 0.563087 0.755811 0.048 Uiso 1 1 calc R U . . .
C6_5 C 0.5707(3) 0.4728(4) 0.70473(10) 0.0332(7) Uani 1 1 d . . . . .
H6_5 H 0.538467 0.550483 0.687276 0.040 Uiso 1 1 calc R U . . .


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
B1_1 C1_1 1.516(5) . ?
B1_1 C14_1 1.607(4) . ?
B1_1 Br1_1 1.915(3) . ?
B2_1 C12_1 1.531(4) . ?
B2_1 C11_1 1.583(4) . ?
B2_1 Br2_1 1.924(3) . ?
C1_1 C2_1 1.387(4) . ?
C1_1 C10_1 1.427(4) . ?
C2_1 C3_1 1.403(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.422(4) . ?
C3_1 C8_1 1.431(4) . ?
C4_1 C5_1 1.365(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.410(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.371(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.423(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.418(4) . ?
C9_1 C10_1 1.371(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.524(4) . ?
C11_1 C1_2 1.530(4) . ?
C11_1 C14_1 1.623(4) . ?
C12_1 C13_1 1.370(4) . ?
C12_1 C1_3 1.487(4) . ?
C13_1 C1_4 1.490(4) . ?
C13_1 C14_1 1.532(4) . ?
C14_1 C1_5 1.524(4) . ?
C1_2 C6_2 1.391(4) . ?
C1_2 C2_2 1.397(4) . ?
C2_2 C3_2 1.386(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.389(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.393(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.396(4) . ?
C1_3 C2_3 1.398(4) . ?
C2_3 C3_3 1.397(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.382(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.385(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.399(4) . ?
C1_4 C2_4 1.410(4) . ?
C2_4 C3_4 1.379(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.387(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.387(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.393(4) . ?
C1_5 C2_5 1.395(4) . ?
C2_5 C3_5 1.391(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.380(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.377(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.393(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 B1_1 C14_1 109.7(3) . . ?
C1_1 B1_1 Br1_1 124.2(2) . . ?
C14_1 B1_1 Br1_1 126.1(2) . . ?
C12_1 B2_1 C11_1 111.0(3) . . ?
C12_1 B2_1 Br2_1 126.6(2) . . ?
C11_1 B2_1 Br2_1 122.1(2) . . ?
C2_1 C1_1 C10_1 119.8(3) . . ?
C2_1 C1_1 B1_1 131.7(3) . . ?
C10_1 C1_1 B1_1 108.4(3) . . ?
C1_1 C2_1 C3_1 120.8(3) . . ?
C1_1 C2_1 H2_1 119.6 . . ?
C3_1 C2_1 H2_1 119.6 . . ?
C2_1 C3_1 C4_1 122.1(3) . . ?
C2_1 C3_1 C8_1 119.0(3) . . ?
C4_1 C3_1 C8_1 118.9(3) . . ?
C5_1 C4_1 C3_1 120.9(3) . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 120.4(3) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C7_1 C6_1 C5_1 120.6(3) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C8_1 120.7(3) . . ?
C6_1 C7_1 H7_1 119.6 . . ?
C8_1 C7_1 H7_1 119.6 . . ?
C9_1 C8_1 C7_1 121.8(3) . . ?
C9_1 C8_1 C3_1 119.7(3) . . ?
C7_1 C8_1 C3_1 118.5(3) . . ?
C10_1 C9_1 C8_1 120.2(3) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C9_1 C10_1 C1_1 120.4(3) . . ?
C9_1 C10_1 C11_1 126.1(3) . . ?
C1_1 C10_1 C11_1 113.4(3) . . ?
C10_1 C11_1 C1_2 114.0(2) . . ?
C10_1 C11_1 B2_1 108.7(2) . . ?
C1_2 C11_1 B2_1 113.0(2) . . ?
C10_1 C11_1 C14_1 105.9(2) . . ?
C1_2 C11_1 C14_1 113.4(2) . . ?
B2_1 C11_1 C14_1 100.8(2) . . ?
C13_1 C12_1 C1_3 125.1(3) . . ?
C13_1 C12_1 B2_1 106.6(3) . . ?
C1_3 C12_1 B2_1 128.3(3) . . ?
C12_1 C13_1 C1_4 125.0(3) . . ?
C12_1 C13_1 C14_1 115.4(3) . . ?
C1_4 C13_1 C14_1 119.0(2) . . ?
C1_5 C14_1 C13_1 114.0(2) . . ?
C1_5 C14_1 B1_1 113.6(2) . . ?
C13_1 C14_1 B1_1 108.4(2) . . ?
C1_5 C14_1 C11_1 112.4(2) . . ?
C13_1 C14_1 C11_1 105.2(2) . . ?
B1_1 C14_1 C11_1 102.2(2) . . ?
C6_2 C1_2 C2_2 118.1(3) . . ?
C6_2 C1_2 C11_1 121.3(3) . . ?
C2_2 C1_2 C11_1 120.5(3) . . ?
C3_2 C2_2 C1_2 120.9(3) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C2_2 C3_2 C4_2 120.5(3) . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 119.2(3) . . ?
C3_2 C4_2 H4_2 120.4 . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C4_2 C5_2 C6_2 120.0(3) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C1_2 C6_2 C5_2 121.2(3) . . ?
C1_2 C6_2 H6_2 119.4 . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C6_3 C1_3 C2_3 118.2(3) . . ?
C6_3 C1_3 C12_1 120.6(3) . . ?
C2_3 C1_3 C12_1 121.2(3) . . ?
C3_3 C2_3 C1_3 120.6(3) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 120.1(3) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 119.9(3) . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.1(3) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 121.2(3) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C1_3 C6_3 H6_3 119.4 . . ?
C6_4 C1_4 C2_4 117.3(3) . . ?
C6_4 C1_4 C13_1 124.5(3) . . ?
C2_4 C1_4 C13_1 117.9(3) . . ?
C3_4 C2_4 C1_4 121.4(3) . . ?
C3_4 C2_4 H2_4 119.3 . . ?
C1_4 C2_4 H2_4 119.3 . . ?
C2_4 C3_4 C4_4 120.6(3) . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C5_4 C4_4 C3_4 119.0(3) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 120.8(3) . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 120.9(3) . . ?
C5_4 C6_4 H6_4 119.6 . . ?
C1_4 C6_4 H6_4 119.6 . . ?
C6_5 C1_5 C2_5 118.1(3) . . ?
C6_5 C1_5 C14_1 121.3(3) . . ?
C2_5 C1_5 C14_1 120.5(3) . . ?
C3_5 C2_5 C1_5 120.9(3) . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C4_5 C3_5 C2_5 120.3(3) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C5_5 C4_5 C3_5 119.5(3) . . ?
C5_5 C4_5 H4_5 120.3 . . ?
C3_5 C4_5 H4_5 120.3 . . ?
C4_5 C5_5 C6_5 120.7(3) . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C5_5 C6_5 C1_5 120.6(3) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C1_5 C6_5 H6_5 119.7 . . ?



_chemical_name_systematic        3Naph-Ph
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaNe018-2_MaNe_a
_database_code_depnum_ccdc_archive 'CCDC 2379414'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_MaNe018-2_MaNe_a    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00516 Ang.
RESPONSE: crystal was poorly diffracting
;
_vrf_PLAT911_MaNe018-2_MaNe_a    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         61 Report
RESPONSE: reflections omitted as outliers or affected by beamstop
;
_vrf_PLAT934_MaNe018-2_MaNe_a    
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
RESPONSE: No (Iobs-Icalc)/Sigma(W) > 10 outlier found in .lst file. Highest (Iobs-Icalc)/Sigma(W) = 9.20
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-06-14
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C26 H18 B2 Cl2'
_chemical_formula_sum            'C26 H18 B2 Cl2'
_chemical_formula_weight         422.92
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'

_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                   8.5722(3)
_cell_length_b                   12.2762(4)
_cell_length_c                   21.3971(5)
_cell_angle_alpha                95.172(2)
_cell_angle_beta                 93.665(2)
_cell_angle_gamma                109.945(3)
_cell_volume                     2097.22(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11075
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      74.0010

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  1.000
_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_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).
;
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

_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.895
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_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_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_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            24271
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.858
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7613
_reflns_number_gt                5701
_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 system (CCD 43.90a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
 Two reflections were removed from refinement as outliers (-1 12 8, -1 11 9)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1405P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7613
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.101
_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_
_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_
_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_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_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) . . . . ?



_chemical_name_systematic        3Bz-Ph
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_JoBo017_JoBo_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2379413'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_JoBo017_JoBo_a_sq   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         78 Report
RESPONSE: reflections omitted as outliers or affected by beamstop
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-11-21
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'C52 H56 B2 Cl2 N4, C H2 Cl2, [+ 0.5 DCM squeezed]'
_chemical_formula_sum            'C53.50 H59 B2 Cl5 N4, [solvent squeezed]'
_chemical_formula_weight         956.91
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'
N N 0.0311 0.0180 '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'
Sn Sn 0.0259 5.4591 '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                   12.6381(3)
_cell_length_b                   12.7947(3)
_cell_length_c                   15.9160(2)
_cell_angle_alpha                98.8360(10)
_cell_angle_beta                 91.4760(10)
_cell_angle_gamma                98.891(2)
_cell_volume                     2509.29(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13336
_cell_measurement_theta_min      2.7840
_cell_measurement_theta_max      74.0070

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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_preparation       
;
 Crystals were grown at 20 °C from saturated solution in CD2Cl2. 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).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 1 0.0507
0 1 -1 0.0461
0 -1 1 0.0229
1 1 0 0.0470
1 -1 2 0.0312
-1 -1 -2 0.0712
-1 -2 -1 0.0478
0 -2 1 0.0239
-1 2 0 0.0559
1 -2 0 0.0474
-1 1 2 0.0389
0 -1 2 0.0223
0 1 -2 0.0670
-1 0 2 0.0230
-1 0 1 0.0249
-1 2 -2 0.0665
-1 -2 2 0.0176
0 -2 -1 0.0406
0 2 1 0.0534
0 1 2 0.0354
0 0 1 0.0215
1 -2 -2 0.0630

_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.848
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -97.00 -34.00   0.50    0.38    --  -79.50 115.00 132.73  126
  2  ω   -104.00 -39.00   0.50    0.38    --  -60.16 -15.00 -90.00  130
  3  ω   -117.00 -74.00   0.50    0.38    --  -69.54 -15.00-150.00   86
  4  ω    -72.00 -46.00   0.50    0.38    --  -69.54 -15.00-150.00   52
  5  ω    -64.00 -20.00   0.50    0.38    --  -60.16 126.00-150.00   88
  6  ω   -107.00 -43.00   0.50    0.38    --  -76.37 -15.00  60.00  128
  7  ω   -127.00 -41.00   0.50    0.38    --  -76.37 -15.00 150.00  172
  8  ω     56.00 106.00   0.50    0.38    --   58.45  15.00-150.00  100
  9  ω     48.00 124.00   0.50    0.38    --   76.32  15.00   0.00  152
 10  ω     60.00 118.00   0.50    0.38    --   84.34  15.00  60.00  116
 11  ω     59.00 131.00   0.50    0.38    --   84.34  15.00 120.00  144
 12  ω     57.00 104.00   0.50    0.38    --   58.45  15.00  90.00   94
 13  ω     50.00  90.00   0.50    0.38    --   84.34 -95.00   0.00   80
 14  ω     38.00  92.00   0.50    0.38    --   76.32-112.00   0.00  108
 15  ω     33.00  78.00   0.50    0.38    --   76.32-112.00  60.00   90
 16  ω     43.00  93.00   0.50    0.38    --   76.32-112.00 120.00  100
 17  ω     19.00  48.00   0.50    0.38    --   58.45 -95.00 150.00   58
 18  ω     35.00  61.00   0.50    0.38    --   76.32 -95.00 150.00   52
 19  ω     16.00  58.00   0.50    0.38    --   58.45 -95.00  90.00   84
 20  ω     29.00  55.00   0.50    0.38    --   71.26 -95.00  30.00   52
 21  ω     18.00  54.00   0.50    0.38    --   58.45 -95.00 -30.00   72
 22  ω     31.00  92.00   0.50    0.38    --   76.32-112.00 -90.00  122
 23  ω     43.00  92.00   0.50    0.38    --   84.34 -95.00-150.00   98
 24  ω     20.00  54.00   0.50    0.38    --   58.45 -95.00-150.00   68
 25  ω     29.00  54.00   0.50    0.38    --   71.26 -95.00 -90.00   50
 26  ω     53.00  92.00   0.50    0.38    --   84.34 -95.00 -90.00   78
 27  ω     42.00  92.00   0.50    0.38    --   84.34 -95.00 -60.00  100
 28  ω     65.00  90.00   0.50    0.38    --   84.34 -95.00  30.00   50
 29  ω     46.00  92.00   0.50    0.38    --   84.34 -95.00  60.00   92
 30  ω     66.00  92.00   0.50    0.38    --   84.34 -95.00  90.00   52
 31  ω     67.00  92.00   0.50    0.38    --   84.34 -95.00 150.00   50
 32  ω     51.00  90.00   0.50    0.38    --   84.34 -95.00 120.00   78
 33  ω     67.00  92.00   0.50    0.38    --   84.34 -95.00 -30.00   50
 34  ω     66.00  91.00   0.50    0.38    --   84.34 -95.00-120.00   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1220333000
_diffrn_orient_matrix_UB_12      -0.0299072000
_diffrn_orient_matrix_UB_13      0.0064461000
_diffrn_orient_matrix_UB_21      -0.0025855000
_diffrn_orient_matrix_UB_22      -0.0928338000
_diffrn_orient_matrix_UB_23      -0.0745668000
_diffrn_orient_matrix_UB_31      0.0190592000
_diffrn_orient_matrix_UB_32      -0.0756829000
_diffrn_orient_matrix_UB_33      0.0633900000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            30823
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         74.913
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9719
_reflns_number_gt                7888
_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. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;Two reflections (14 -4 8, 15 -4 5) were removed from refinement as outliers. 
 A highly disordered DCM molecule positioned an inversion centre was treated as a diffuse contribution 
 to the overall scattering without specific atom positions by SQUEEZE/PLATON.
41 electrons were thus removed from the unit cell, corresponding to one DCM molecule.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0649P)²+1.0501P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9719
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.057
_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_
_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_1 C 0.58545(17) 0.73237(17) 0.32717(13) 0.0217(4) Uani 1 1 d . . . . .
B1_1 B 0.6002(2) 0.7565(2) 0.23043(15) 0.0244(5) Uani 1 1 d . . . . .
Cl2_1 Cl 0.48879(4) 0.83392(4) 0.20812(3) 0.02904(13) Uani 1 1 d . . . . .
C2_1 C 0.64358(18) 0.80909(18) 0.39155(14) 0.0265(5) Uani 1 1 d . . . . .
H2_1 H 0.695584 0.863007 0.374950 0.032 Uiso 1 1 calc R U . . .
B2_1 B 0.31326(19) 0.54854(19) 0.27264(14) 0.0202(5) Uani 1 1 d . . . . .
C3_1 C 0.62931(19) 0.81050(18) 0.47782(14) 0.0284(5) Uani 1 1 d . . . . .
H3_1 H 0.670079 0.864524 0.518789 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.55451(18) 0.73170(18) 0.50328(13) 0.0273(5) Uani 1 1 d . . . . .
H4_1 H 0.543100 0.731109 0.561980 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.49701(17) 0.65434(17) 0.44223(13) 0.0235(4) Uani 1 1 d . . . . .
H5_1 H 0.446122 0.600541 0.460217 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.51026(17) 0.65142(16) 0.35438(12) 0.0208(4) Uani 1 1 d . . . . .
Cl1_1 Cl 0.58768(4) 0.64062(4) 0.14016(3) 0.02702(13) Uani 1 1 d . . . . .
C7_1 C 0.44232(16) 0.56277(16) 0.29653(12) 0.0199(4) Uani 1 1 d . . . . .
C8_1 C 0.47850(16) 0.47265(16) 0.26228(12) 0.0192(4) Uani 1 1 d . . . . .
C9_1 C 0.39534(17) 0.39874(16) 0.20481(12) 0.0197(4) Uani 1 1 d . . . . .
C10_1 C 0.30132(16) 0.43779(16) 0.20120(12) 0.0191(4) Uani 1 1 d . . . . .
C11_1 C 0.58534(17) 0.44191(16) 0.27792(13) 0.0218(4) Uani 1 1 d . . . . .
C12_1 C 0.62808(18) 0.44678(17) 0.36075(13) 0.0245(4) Uani 1 1 d . . . . .
H12_1 H 0.590381 0.474326 0.407853 0.029 Uiso 1 1 calc R U . . .
C13_1 C 0.72498(19) 0.41187(19) 0.37507(15) 0.0305(5) Uani 1 1 d . . . . .
H13_1 H 0.752619 0.415823 0.431748 0.037 Uiso 1 1 calc R U . . .
C14_1 C 0.78147(19) 0.37141(18) 0.30746(15) 0.0309(5) Uani 1 1 d . . . . .
H14_1 H 0.847176 0.346840 0.317406 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.74061(18) 0.36724(18) 0.22471(14) 0.0281(5) Uani 1 1 d . . . . .
H15_1 H 0.779045 0.340515 0.177772 0.034 Uiso 1 1 calc R U . . .
C16_1 C 0.64426(17) 0.40189(17) 0.21060(13) 0.0243(4) Uani 1 1 d . . . . .
H16_1 H 0.617435 0.398404 0.153763 0.029 Uiso 1 1 calc R U . . .
C17_1 C 0.41332(16) 0.28877(16) 0.16842(13) 0.0209(4) Uani 1 1 d . . . . .
C18_1 C 0.42508(18) 0.25756(18) 0.08144(13) 0.0259(5) Uani 1 1 d . . . . .
H18_1 H 0.420667 0.307380 0.043455 0.031 Uiso 1 1 calc R U . . .
C19_1 C 0.44313(19) 0.15467(19) 0.04978(15) 0.0318(5) Uani 1 1 d . . . . .
H19_1 H 0.449990 0.134549 -0.009571 0.038 Uiso 1 1 calc R U . . .
C20_1 C 0.45116(19) 0.08135(19) 0.10434(16) 0.0341(5) Uani 1 1 d . . . . .
H20_1 H 0.462923 0.010912 0.082586 0.041 Uiso 1 1 calc R U . . .
C21_1 C 0.44188(19) 0.11165(18) 0.19097(16) 0.0316(5) Uani 1 1 d . . . . .
H21_1 H 0.448591 0.062279 0.228938 0.038 Uiso 1 1 calc R U . . .
C22_1 C 0.42279(18) 0.21409(18) 0.22222(14) 0.0264(5) Uani 1 1 d . . . . .
H22_1 H 0.416038 0.233733 0.281640 0.032 Uiso 1 1 calc R U . . .
C23_1 C 0.20278(17) 0.37144(17) 0.15607(13) 0.0224(4) Uani 1 1 d . . . . .
C24_1 C 0.19631(19) 0.33980(18) 0.06744(13) 0.0268(5) Uani 1 1 d . . . . .
H24_1 H 0.255964 0.361168 0.035376 0.032 Uiso 1 1 calc R U . . .
C25_1 C 0.1040(2) 0.27750(19) 0.02526(14) 0.0325(5) Uani 1 1 d . . . . .
H25_1 H 0.102116 0.255796 -0.034650 0.039 Uiso 1 1 calc R U . . .
C26_1 C 0.0152(2) 0.24732(19) 0.07046(16) 0.0335(5) Uani 1 1 d . . . . .
H26_1 H -0.048460 0.207153 0.041645 0.040 Uiso 1 1 calc R U . . .
C27_1 C 0.02028(19) 0.2762(2) 0.15761(16) 0.0336(5) Uani 1 1 d . . . . .
H27_1 H -0.040050 0.255036 0.189057 0.040 Uiso 1 1 calc R U . . .
C28_1 C 0.11319(18) 0.33619(18) 0.20023(14) 0.0270(5) Uani 1 1 d . . . . .
H28_1 H 0.115684 0.353501 0.260542 0.032 Uiso 1 1 calc R U . . .
C29_1 C 0.23990(17) 0.50565(16) 0.34836(12) 0.0205(4) Uani 1 1 d . . . . .
C30_1 C 0.27296(17) 0.43137(17) 0.39572(12) 0.0230(4) Uani 1 1 d . . . . .
H30_1 H 0.345091 0.418931 0.393418 0.028 Uiso 1 1 calc R U . . .
C31_1 C 0.20397(18) 0.37565(18) 0.44566(13) 0.0268(5) Uani 1 1 d . . . . .
H31_1 H 0.228951 0.325467 0.476399 0.032 Uiso 1 1 calc R U . . .
C32_1 C 0.09835(18) 0.39294(18) 0.45093(13) 0.0277(5) Uani 1 1 d . . . . .
H32_1 H 0.050317 0.353526 0.483959 0.033 Uiso 1 1 calc R U . . .
C33_1 C 0.06382(18) 0.46848(18) 0.40735(13) 0.0262(5) Uani 1 1 d . . . . .
H33_1 H -0.007483 0.482918 0.412064 0.031 Uiso 1 1 calc R U . . .
C34_1 C 0.13385(18) 0.52310(17) 0.35671(13) 0.0238(4) Uani 1 1 d . . . . .
H34_1 H 0.108717 0.573966 0.326794 0.029 Uiso 1 1 calc R U . . .
N1_2 N 0.81073(14) 0.78005(15) 0.23345(11) 0.0250(4) Uani 1 1 d . . . . .
C1_2 C 0.72051(18) 0.82373(17) 0.22236(13) 0.0244(4) Uani 1 1 d . . . . .
N2_2 N 0.75662(15) 0.92467(15) 0.20695(12) 0.0289(4) Uani 1 1 d . . . . .
C2_2 C 0.90063(19) 0.8530(2) 0.22524(16) 0.0330(5) Uani 1 1 d . . . . .
H2_2 H 0.972998 0.841969 0.230183 0.040 Uiso 1 1 calc R U . . .
C3_2 C 0.86704(19) 0.9424(2) 0.20902(16) 0.0351(5) Uani 1 1 d . . . . .
H3_2 H 0.911377 1.006511 0.200461 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.81767(18) 0.67151(18) 0.25302(13) 0.0262(5) Uani 1 1 d . . . . .
H4_2 H 0.743420 0.632720 0.257051 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.6943(2) 1.01181(18) 0.19708(16) 0.0319(5) Uani 1 1 d . . . . .
H5_2 H 0.617937 0.978714 0.181864 0.038 Uiso 1 1 calc R U . . .
C6_2 C 0.8711(2) 0.6103(2) 0.18073(16) 0.0354(5) Uani 1 1 d . . . . .
H6A_2 H 0.826228 0.600565 0.128105 0.053 Uiso 1 1 calc R U . . .
H6B_2 H 0.879953 0.540089 0.194716 0.053 Uiso 1 1 calc R U . . .
H6C_2 H 0.941538 0.650887 0.172850 0.053 Uiso 1 1 calc R U . . .
C7_2 C 0.8789(2) 0.6815(2) 0.33846(15) 0.0348(5) Uani 1 1 d . . . . .
H7A_2 H 0.879387 0.609968 0.353202 0.052 Uiso 1 1 calc R U . . .
H7B_2 H 0.843798 0.724205 0.382542 0.052 Uiso 1 1 calc R U . . .
H7C_2 H 0.952746 0.716732 0.334542 0.052 Uiso 1 1 calc R U . . .
C8_2 C 0.7362(2) 1.0700(2) 0.12497(18) 0.0405(6) Uani 1 1 d . . . . .
H8A_2 H 0.739521 1.017662 0.073642 0.061 Uiso 1 1 calc R U . . .
H8B_2 H 0.808146 1.110128 0.141526 0.061 Uiso 1 1 calc R U . . .
H8C_2 H 0.687996 1.119757 0.113402 0.061 Uiso 1 1 calc R U . . .
C9_2 C 0.6981(3) 1.0861(2) 0.28119(19) 0.0468(7) Uani 1 1 d . . . . .
H9A_2 H 0.772973 1.113504 0.300278 0.070 Uiso 1 1 calc R U . . .
H9B_2 H 0.662915 1.046718 0.323705 0.070 Uiso 1 1 calc R U . . .
H9C_2 H 0.660888 1.146149 0.274067 0.070 Uiso 1 1 calc R U . . .
N1_3 N 0.24128(14) 0.67813(14) 0.17212(11) 0.0229(4) Uani 1 1 d . . . . .
C1_3 C 0.27246(17) 0.65660(17) 0.24956(13) 0.0219(4) Uani 1 1 d . . . . .
N2_3 N 0.25624(15) 0.74404(14) 0.30575(11) 0.0249(4) Uani 1 1 d . . . . .
C2_3 C 0.20738(19) 0.77659(18) 0.18093(15) 0.0298(5) Uani 1 1 d . . . . .
H2_3 H 0.182041 0.809163 0.136247 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.21666(19) 0.81775(18) 0.26358(15) 0.0300(5) Uani 1 1 d . . . . .
H3_3 H 0.199359 0.884897 0.288666 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.24261(18) 0.61018(18) 0.08865(13) 0.0248(4) Uani 1 1 d . . . . .
H4_3 H 0.275688 0.546225 0.097214 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.28171(18) 0.76722(18) 0.39921(13) 0.0280(5) Uani 1 1 d . . . . .
H5_3 H 0.310273 0.704752 0.416782 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.12789(19) 0.5713(2) 0.05314(14) 0.0314(5) Uani 1 1 d . . . . .
H6A_3 H 0.094050 0.632909 0.044251 0.047 Uiso 1 1 calc R U . . .
H6B_3 H 0.087451 0.532264 0.093537 0.047 Uiso 1 1 calc R U . . .
H6C_3 H 0.128325 0.523575 -0.001240 0.047 Uiso 1 1 calc R U . . .
C7_3 C 0.3106(2) 0.6708(2) 0.02885(15) 0.0382(6) Uani 1 1 d . . . . .
H7A_3 H 0.317998 0.622219 -0.023836 0.057 Uiso 1 1 calc R U . . .
H7B_3 H 0.381760 0.699217 0.056265 0.057 Uiso 1 1 calc R U . . .
H7C_3 H 0.276019 0.730206 0.015552 0.057 Uiso 1 1 calc R U . . .
C8_3 C 0.3673(2) 0.8659(2) 0.42080(16) 0.0349(5) Uani 1 1 d . . . . .
H8A_3 H 0.430126 0.855675 0.387481 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.388183 0.876887 0.481641 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 0.338939 0.928702 0.407210 0.052 Uiso 1 1 calc R U . . .
C9_3 C 0.1806(2) 0.7825(2) 0.44726(15) 0.0369(6) Uani 1 1 d . . . . .
H9A_3 H 0.152699 0.844771 0.431888 0.055 Uiso 1 1 calc R U . . .
H9B_3 H 0.197953 0.794197 0.508683 0.055 Uiso 1 1 calc R U . . .
H9C_3 H 0.126201 0.718369 0.431981 0.055 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.08935(5) -0.01740(5) 0.08119(4) 0.03887(15) Uani 1 1 d . . . . .
C1_4 C 0.1783(2) 0.0780(2) 0.15151(16) 0.0364(5) Uani 1 1 d . . . . .
H1A_4 H 0.178194 0.149798 0.135583 0.044 Uiso 1 1 calc R U . . .
H1B_4 H 0.251836 0.060963 0.146091 0.044 Uiso 1 1 calc R U . . .
Cl2_4 Cl 0.14260(5) 0.08070(5) 0.25868(4) 0.03966(15) Uani 1 1 d . . . . .


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_1 C2_1 1.408(3) . ?
C1_1 C6_1 1.421(3) . ?
C1_1 B1_1 1.626(3) . ?
B1_1 C1_2 1.646(3) . ?
B1_1 Cl1_1 1.884(3) . ?
B1_1 Cl2_1 1.898(3) . ?
C2_1 C3_1 1.387(3) . ?
C2_1 H2_1 0.9500 . ?
B2_1 C1_3 1.637(3) . ?
B2_1 C7_1 1.641(3) . ?
B2_1 C29_1 1.648(3) . ?
B2_1 C10_1 1.659(3) . ?
C3_1 C4_1 1.387(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.378(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.408(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.486(3) . ?
C7_1 C8_1 1.349(3) . ?
C8_1 C9_1 1.488(3) . ?
C8_1 C11_1 1.489(3) . ?
C9_1 C10_1 1.362(3) . ?
C9_1 C17_1 1.491(3) . ?
C10_1 C23_1 1.492(3) . ?
C11_1 C16_1 1.398(3) . ?
C11_1 C12_1 1.400(3) . ?
C12_1 C13_1 1.392(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.385(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.393(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.383(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C22_1 1.394(3) . ?
C17_1 C18_1 1.399(3) . ?
C18_1 C19_1 1.391(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.385(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.387(3) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.388(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C28_1 1.400(3) . ?
C23_1 C24_1 1.403(3) . ?
C24_1 C25_1 1.398(3) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.385(4) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.377(3) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.396(3) . ?
C27_1 H27_1 0.9500 . ?
C28_1 H28_1 0.9500 . ?
C29_1 C34_1 1.399(3) . ?
C29_1 C30_1 1.404(3) . ?
C30_1 C31_1 1.385(3) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.389(3) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.388(3) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.393(3) . ?
C33_1 H33_1 0.9500 . ?
C34_1 H34_1 0.9500 . ?
N1_2 C1_2 1.364(3) . ?
N1_2 C2_2 1.377(3) . ?
N1_2 C4_2 1.484(3) . ?
C1_2 N2_2 1.363(3) . ?
N2_2 C3_2 1.377(3) . ?
N2_2 C5_2 1.485(3) . ?
C2_2 C3_2 1.337(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C6_2 1.523(3) . ?
C4_2 C7_2 1.525(3) . ?
C4_2 H4_2 1.0000 . ?
C5_2 C9_2 1.513(4) . ?
C5_2 C8_2 1.525(3) . ?
C5_2 H5_2 1.0000 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
N1_3 C1_3 1.365(3) . ?
N1_3 C2_3 1.380(3) . ?
N1_3 C4_3 1.474(3) . ?
C1_3 N2_3 1.366(3) . ?
N2_3 C3_3 1.383(3) . ?
N2_3 C5_3 1.488(3) . ?
C2_3 C3_3 1.335(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C7_3 1.520(3) . ?
C4_3 C6_3 1.522(3) . ?
C4_3 H4_3 1.0000 . ?
C5_3 C8_3 1.519(3) . ?
C5_3 C9_3 1.529(3) . ?
C5_3 H5_3 1.0000 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
Cl1_4 C1_4 1.760(3) . ?
C1_4 Cl2_4 1.772(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C6_1 116.56(18) . . ?
C2_1 C1_1 B1_1 115.73(19) . . ?
C6_1 C1_1 B1_1 127.10(19) . . ?
C1_1 B1_1 C1_2 110.09(18) . . ?
C1_1 B1_1 Cl1_1 119.18(16) . . ?
C1_2 B1_1 Cl1_1 103.90(15) . . ?
C1_1 B1_1 Cl2_1 105.54(15) . . ?
C1_2 B1_1 Cl2_1 112.85(15) . . ?
Cl1_1 B1_1 Cl2_1 105.42(12) . . ?
C3_1 C2_1 C1_1 123.8(2) . . ?
C3_1 C2_1 H2_1 118.1 . . ?
C1_1 C2_1 H2_1 118.1 . . ?
C1_3 B2_1 C7_1 114.47(17) . . ?
C1_3 B2_1 C29_1 108.34(16) . . ?
C7_1 B2_1 C29_1 112.45(16) . . ?
C1_3 B2_1 C10_1 121.01(16) . . ?
C7_1 B2_1 C10_1 98.69(16) . . ?
C29_1 B2_1 C10_1 101.06(16) . . ?
C2_1 C3_1 C4_1 118.9(2) . . ?
C2_1 C3_1 H3_1 120.6 . . ?
C4_1 C3_1 H3_1 120.6 . . ?
C5_1 C4_1 C3_1 119.06(19) . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C6_1 123.0(2) . . ?
C4_1 C5_1 H5_1 118.5 . . ?
C6_1 C5_1 H5_1 118.5 . . ?
C5_1 C6_1 C1_1 118.71(19) . . ?
C5_1 C6_1 C7_1 116.53(18) . . ?
C1_1 C6_1 C7_1 124.76(17) . . ?
C8_1 C7_1 C6_1 122.78(18) . . ?
C8_1 C7_1 B2_1 108.64(18) . . ?
C6_1 C7_1 B2_1 128.19(17) . . ?
C7_1 C8_1 C9_1 111.73(18) . . ?
C7_1 C8_1 C11_1 127.81(19) . . ?
C9_1 C8_1 C11_1 120.43(18) . . ?
C10_1 C9_1 C8_1 112.30(18) . . ?
C10_1 C9_1 C17_1 126.28(19) . . ?
C8_1 C9_1 C17_1 120.76(17) . . ?
C9_1 C10_1 C23_1 121.48(19) . . ?
C9_1 C10_1 B2_1 107.31(17) . . ?
C23_1 C10_1 B2_1 129.38(17) . . ?
C16_1 C11_1 C12_1 117.46(19) . . ?
C16_1 C11_1 C8_1 121.23(18) . . ?
C12_1 C11_1 C8_1 121.23(18) . . ?
C13_1 C12_1 C11_1 121.0(2) . . ?
C13_1 C12_1 H12_1 119.5 . . ?
C11_1 C12_1 H12_1 119.5 . . ?
C14_1 C13_1 C12_1 120.6(2) . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C13_1 C14_1 C15_1 119.1(2) . . ?
C13_1 C14_1 H14_1 120.5 . . ?
C15_1 C14_1 H14_1 120.5 . . ?
C16_1 C15_1 C14_1 120.2(2) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 C11_1 121.6(2) . . ?
C15_1 C16_1 H16_1 119.2 . . ?
C11_1 C16_1 H16_1 119.2 . . ?
C22_1 C17_1 C18_1 117.71(19) . . ?
C22_1 C17_1 C9_1 119.79(18) . . ?
C18_1 C17_1 C9_1 122.46(18) . . ?
C19_1 C18_1 C17_1 121.0(2) . . ?
C19_1 C18_1 H18_1 119.5 . . ?
C17_1 C18_1 H18_1 119.5 . . ?
C20_1 C19_1 C18_1 120.3(2) . . ?
C20_1 C19_1 H19_1 119.8 . . ?
C18_1 C19_1 H19_1 119.8 . . ?
C19_1 C20_1 C21_1 119.5(2) . . ?
C19_1 C20_1 H20_1 120.3 . . ?
C21_1 C20_1 H20_1 120.3 . . ?
C20_1 C21_1 C22_1 120.0(2) . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C17_1 121.5(2) . . ?
C21_1 C22_1 H22_1 119.3 . . ?
C17_1 C22_1 H22_1 119.3 . . ?
C28_1 C23_1 C24_1 116.8(2) . . ?
C28_1 C23_1 C10_1 121.64(18) . . ?
C24_1 C23_1 C10_1 121.52(19) . . ?
C25_1 C24_1 C23_1 121.4(2) . . ?
C25_1 C24_1 H24_1 119.3 . . ?
C23_1 C24_1 H24_1 119.3 . . ?
C26_1 C25_1 C24_1 120.3(2) . . ?
C26_1 C25_1 H25_1 119.9 . . ?
C24_1 C25_1 H25_1 119.9 . . ?
C27_1 C26_1 C25_1 119.2(2) . . ?
C27_1 C26_1 H26_1 120.4 . . ?
C25_1 C26_1 H26_1 120.4 . . ?
C26_1 C27_1 C28_1 120.7(2) . . ?
C26_1 C27_1 H27_1 119.7 . . ?
C28_1 C27_1 H27_1 119.7 . . ?
C27_1 C28_1 C23_1 121.5(2) . . ?
C27_1 C28_1 H28_1 119.3 . . ?
C23_1 C28_1 H28_1 119.3 . . ?
C34_1 C29_1 C30_1 116.13(18) . . ?
C34_1 C29_1 B2_1 121.75(17) . . ?
C30_1 C29_1 B2_1 120.83(18) . . ?
C31_1 C30_1 C29_1 122.2(2) . . ?
C31_1 C30_1 H30_1 118.9 . . ?
C29_1 C30_1 H30_1 118.9 . . ?
C30_1 C31_1 C32_1 120.2(2) . . ?
C30_1 C31_1 H31_1 119.9 . . ?
C32_1 C31_1 H31_1 119.9 . . ?
C33_1 C32_1 C31_1 119.2(2) . . ?
C33_1 C32_1 H32_1 120.4 . . ?
C31_1 C32_1 H32_1 120.4 . . ?
C32_1 C33_1 C34_1 119.9(2) . . ?
C32_1 C33_1 H33_1 120.0 . . ?
C34_1 C33_1 H33_1 120.0 . . ?
C33_1 C34_1 C29_1 122.28(19) . . ?
C33_1 C34_1 H34_1 118.9 . . ?
C29_1 C34_1 H34_1 118.9 . . ?
C1_2 N1_2 C2_2 110.12(18) . . ?
C1_2 N1_2 C4_2 127.72(18) . . ?
C2_2 N1_2 C4_2 122.15(19) . . ?
N2_2 C1_2 N1_2 105.09(18) . . ?
N2_2 C1_2 B1_1 133.40(19) . . ?
N1_2 C1_2 B1_1 121.50(18) . . ?
C1_2 N2_2 C3_2 109.83(19) . . ?
C1_2 N2_2 C5_2 128.78(19) . . ?
C3_2 N2_2 C5_2 121.15(19) . . ?
C3_2 C2_2 N1_2 107.2(2) . . ?
C3_2 C2_2 H2_2 126.4 . . ?
N1_2 C2_2 H2_2 126.4 . . ?
C2_2 C3_2 N2_2 107.7(2) . . ?
C2_2 C3_2 H3_2 126.1 . . ?
N2_2 C3_2 H3_2 126.1 . . ?
N1_2 C4_2 C6_2 108.92(17) . . ?
N1_2 C4_2 C7_2 109.44(19) . . ?
C6_2 C4_2 C7_2 112.2(2) . . ?
N1_2 C4_2 H4_2 108.7 . . ?
C6_2 C4_2 H4_2 108.7 . . ?
C7_2 C4_2 H4_2 108.7 . . ?
N2_2 C5_2 C9_2 109.2(2) . . ?
N2_2 C5_2 C8_2 110.3(2) . . ?
C9_2 C5_2 C8_2 112.7(2) . . ?
N2_2 C5_2 H5_2 108.2 . . ?
C9_2 C5_2 H5_2 108.2 . . ?
C8_2 C5_2 H5_2 108.2 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C1_3 N1_3 C2_3 110.46(18) . . ?
C1_3 N1_3 C4_3 127.20(17) . . ?
C2_3 N1_3 C4_3 122.34(17) . . ?
N1_3 C1_3 N2_3 104.28(17) . . ?
N1_3 C1_3 B2_1 128.81(18) . . ?
N2_3 C1_3 B2_1 126.82(17) . . ?
C1_3 N2_3 C3_3 110.68(18) . . ?
C1_3 N2_3 C5_3 128.08(17) . . ?
C3_3 N2_3 C5_3 121.13(18) . . ?
C3_3 C2_3 N1_3 107.62(19) . . ?
C3_3 C2_3 H2_3 126.2 . . ?
N1_3 C2_3 H2_3 126.2 . . ?
C2_3 C3_3 N2_3 107.0(2) . . ?
C2_3 C3_3 H3_3 126.5 . . ?
N2_3 C3_3 H3_3 126.5 . . ?
N1_3 C4_3 C7_3 110.35(19) . . ?
N1_3 C4_3 C6_3 109.24(17) . . ?
C7_3 C4_3 C6_3 112.44(18) . . ?
N1_3 C4_3 H4_3 108.2 . . ?
C7_3 C4_3 H4_3 108.2 . . ?
C6_3 C4_3 H4_3 108.2 . . ?
N2_3 C5_3 C8_3 110.00(18) . . ?
N2_3 C5_3 C9_3 110.47(18) . . ?
C8_3 C5_3 C9_3 110.81(19) . . ?
N2_3 C5_3 H5_3 108.5 . . ?
C8_3 C5_3 H5_3 108.5 . . ?
C9_3 C5_3 H5_3 108.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C5_3 C8_3 H8A_3 109.5 . . ?
C5_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C5_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
Cl1_4 C1_4 Cl2_4 111.86(14) . . ?
Cl1_4 C1_4 H1A_4 109.2 . . ?
Cl2_4 C1_4 H1A_4 109.2 . . ?
Cl1_4 C1_4 H1B_4 109.2 . . ?
Cl2_4 C1_4 H1B_4 109.2 . . ?
H1A_4 C1_4 H1B_4 107.9 . . ?

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
C2_1 C1_1 B1_1 C1_2 30.3(3) . . . . ?
C6_1 C1_1 B1_1 C1_2 -159.02(19) . . . . ?
C2_1 C1_1 B1_1 Cl1_1 150.09(17) . . . . ?
C6_1 C1_1 B1_1 Cl1_1 -39.2(3) . . . . ?
C2_1 C1_1 B1_1 Cl2_1 -91.8(2) . . . . ?
C6_1 C1_1 B1_1 Cl2_1 78.9(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.5(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 170.2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.2(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.7(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.94(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.4(3) . . . . ?
B1_1 C1_1 C6_1 C5_1 -169.2(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 -179.21(19) . . . . ?
B1_1 C1_1 C6_1 C7_1 10.2(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -99.0(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 81.6(3) . . . . ?
C5_1 C6_1 C7_1 B2_1 73.0(3) . . . . ?
C1_1 C6_1 C7_1 B2_1 -106.4(2) . . . . ?
C1_3 B2_1 C7_1 C8_1 -141.00(17) . . . . ?
C29_1 B2_1 C7_1 C8_1 94.80(19) . . . . ?
C10_1 B2_1 C7_1 C8_1 -11.05(19) . . . . ?
C1_3 B2_1 C7_1 C6_1 46.1(3) . . . . ?
C29_1 B2_1 C7_1 C6_1 -78.1(2) . . . . ?
C10_1 B2_1 C7_1 C6_1 176.08(17) . . . . ?
C6_1 C7_1 C8_1 C9_1 -178.25(17) . . . . ?
B2_1 C7_1 C8_1 C9_1 8.4(2) . . . . ?
C6_1 C7_1 C8_1 C11_1 3.6(3) . . . . ?
B2_1 C7_1 C8_1 C11_1 -169.77(18) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.2(2) . . . . ?
C11_1 C8_1 C9_1 C10_1 177.13(17) . . . . ?
C7_1 C8_1 C9_1 C17_1 -172.50(17) . . . . ?
C11_1 C8_1 C9_1 C17_1 5.8(3) . . . . ?
C8_1 C9_1 C10_1 C23_1 -172.39(16) . . . . ?
C17_1 C9_1 C10_1 C23_1 -1.7(3) . . . . ?
C8_1 C9_1 C10_1 B2_1 -6.5(2) . . . . ?
C17_1 C9_1 C10_1 B2_1 164.23(18) . . . . ?
C1_3 B2_1 C10_1 C9_1 135.71(19) . . . . ?
C7_1 B2_1 C10_1 C9_1 10.20(19) . . . . ?
C29_1 B2_1 C10_1 C9_1 -104.85(18) . . . . ?
C1_3 B2_1 C10_1 C23_1 -59.9(3) . . . . ?
C7_1 B2_1 C10_1 C23_1 174.62(18) . . . . ?
C29_1 B2_1 C10_1 C23_1 59.6(2) . . . . ?
C7_1 C8_1 C11_1 C16_1 -133.4(2) . . . . ?
C9_1 C8_1 C11_1 C16_1 48.6(3) . . . . ?
C7_1 C8_1 C11_1 C12_1 50.0(3) . . . . ?
C9_1 C8_1 C11_1 C12_1 -128.1(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.7(3) . . . . ?
C8_1 C11_1 C12_1 C13_1 176.1(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.0(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.7(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.8(3) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.1(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.6(3) . . . . ?
C8_1 C11_1 C16_1 C15_1 -176.1(2) . . . . ?
C10_1 C9_1 C17_1 C22_1 -105.0(2) . . . . ?
C8_1 C9_1 C17_1 C22_1 65.0(3) . . . . ?
C10_1 C9_1 C17_1 C18_1 77.3(3) . . . . ?
C8_1 C9_1 C17_1 C18_1 -112.7(2) . . . . ?
C22_1 C17_1 C18_1 C19_1 1.4(3) . . . . ?
C9_1 C17_1 C18_1 C19_1 179.2(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.8(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 -0.5(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.1(4) . . . . ?
C20_1 C21_1 C22_1 C17_1 -0.5(4) . . . . ?
C18_1 C17_1 C22_1 C21_1 -0.8(3) . . . . ?
C9_1 C17_1 C22_1 C21_1 -178.6(2) . . . . ?
C9_1 C10_1 C23_1 C28_1 112.2(2) . . . . ?
B2_1 C10_1 C23_1 C28_1 -50.3(3) . . . . ?
C9_1 C10_1 C23_1 C24_1 -66.6(3) . . . . ?
B2_1 C10_1 C23_1 C24_1 130.9(2) . . . . ?
C28_1 C23_1 C24_1 C25_1 1.0(3) . . . . ?
C10_1 C23_1 C24_1 C25_1 179.91(19) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.4(3) . . . . ?
C24_1 C25_1 C26_1 C27_1 -2.2(3) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.7(4) . . . . ?
C26_1 C27_1 C28_1 C23_1 1.8(4) . . . . ?
C24_1 C23_1 C28_1 C27_1 -2.6(3) . . . . ?
C10_1 C23_1 C28_1 C27_1 178.5(2) . . . . ?
C1_3 B2_1 C29_1 C34_1 29.5(3) . . . . ?
C7_1 B2_1 C29_1 C34_1 157.07(19) . . . . ?
C10_1 B2_1 C29_1 C34_1 -98.6(2) . . . . ?
C1_3 B2_1 C29_1 C30_1 -163.92(19) . . . . ?
C7_1 B2_1 C29_1 C30_1 -36.4(3) . . . . ?
C10_1 B2_1 C29_1 C30_1 67.9(2) . . . . ?
C34_1 C29_1 C30_1 C31_1 2.1(3) . . . . ?
B2_1 C29_1 C30_1 C31_1 -165.1(2) . . . . ?
C29_1 C30_1 C31_1 C32_1 -0.6(3) . . . . ?
C30_1 C31_1 C32_1 C33_1 -1.6(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 2.3(3) . . . . ?
C32_1 C33_1 C34_1 C29_1 -0.7(3) . . . . ?
C30_1 C29_1 C34_1 C33_1 -1.4(3) . . . . ?
B2_1 C29_1 C34_1 C33_1 165.7(2) . . . . ?
C2_2 N1_2 C1_2 N2_2 0.2(2) . . . . ?
C4_2 N1_2 C1_2 N2_2 179.20(19) . . . . ?
C2_2 N1_2 C1_2 B1_1 -178.71(19) . . . . ?
C4_2 N1_2 C1_2 B1_1 0.3(3) . . . . ?
C1_1 B1_1 C1_2 N2_2 -114.0(3) . . . . ?
Cl1_1 B1_1 C1_2 N2_2 117.3(2) . . . . ?
Cl2_1 B1_1 C1_2 N2_2 3.6(3) . . . . ?
C1_1 B1_1 C1_2 N1_2 64.5(3) . . . . ?
Cl1_1 B1_1 C1_2 N1_2 -64.2(2) . . . . ?
Cl2_1 B1_1 C1_2 N1_2 -177.89(16) . . . . ?
N1_2 C1_2 N2_2 C3_2 -0.3(2) . . . . ?
B1_1 C1_2 N2_2 C3_2 178.4(2) . . . . ?
N1_2 C1_2 N2_2 C5_2 -174.6(2) . . . . ?
B1_1 C1_2 N2_2 C5_2 4.1(4) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.0(3) . . . . ?
C4_2 N1_2 C2_2 C3_2 -179.1(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 -0.2(3) . . . . ?
C1_2 N2_2 C3_2 C2_2 0.3(3) . . . . ?
C5_2 N2_2 C3_2 C2_2 175.1(2) . . . . ?
C1_2 N1_2 C4_2 C6_2 118.5(2) . . . . ?
C2_2 N1_2 C4_2 C6_2 -62.6(3) . . . . ?
C1_2 N1_2 C4_2 C7_2 -118.5(2) . . . . ?
C2_2 N1_2 C4_2 C7_2 60.4(3) . . . . ?
C1_2 N2_2 C5_2 C9_2 96.6(3) . . . . ?
C3_2 N2_2 C5_2 C9_2 -77.2(3) . . . . ?
C1_2 N2_2 C5_2 C8_2 -139.1(2) . . . . ?
C3_2 N2_2 C5_2 C8_2 47.2(3) . . . . ?
C2_3 N1_3 C1_3 N2_3 0.3(2) . . . . ?
C4_3 N1_3 C1_3 N2_3 179.68(19) . . . . ?
C2_3 N1_3 C1_3 B2_1 176.9(2) . . . . ?
C4_3 N1_3 C1_3 B2_1 -3.7(3) . . . . ?
C7_1 B2_1 C1_3 N1_3 107.0(2) . . . . ?
C29_1 B2_1 C1_3 N1_3 -126.7(2) . . . . ?
C10_1 B2_1 C1_3 N1_3 -10.9(3) . . . . ?
C7_1 B2_1 C1_3 N2_3 -77.1(3) . . . . ?
C29_1 B2_1 C1_3 N2_3 49.2(3) . . . . ?
C10_1 B2_1 C1_3 N2_3 165.0(2) . . . . ?
N1_3 C1_3 N2_3 C3_3 -0.4(2) . . . . ?
B2_1 C1_3 N2_3 C3_3 -177.1(2) . . . . ?
N1_3 C1_3 N2_3 C5_3 -176.55(19) . . . . ?
B2_1 C1_3 N2_3 C5_3 6.8(3) . . . . ?
C1_3 N1_3 C2_3 C3_3 -0.1(3) . . . . ?
C4_3 N1_3 C2_3 C3_3 -179.5(2) . . . . ?
N1_3 C2_3 C3_3 N2_3 -0.1(3) . . . . ?
C1_3 N2_3 C3_3 C2_3 0.3(3) . . . . ?
C5_3 N2_3 C3_3 C2_3 176.8(2) . . . . ?
C1_3 N1_3 C4_3 C7_3 -122.3(2) . . . . ?
C2_3 N1_3 C4_3 C7_3 57.0(3) . . . . ?
C1_3 N1_3 C4_3 C6_3 113.6(2) . . . . ?
C2_3 N1_3 C4_3 C6_3 -67.1(3) . . . . ?
C1_3 N2_3 C5_3 C8_3 115.3(2) . . . . ?
C3_3 N2_3 C5_3 C8_3 -60.5(3) . . . . ?
C1_3 N2_3 C5_3 C9_3 -122.0(2) . . . . ?
C3_3 N2_3 C5_3 C9_3 62.2(3) . . . . ?




_chemical_name_systematic        6Bz-Ph
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_NeWi019_NeWi_a
_database_code_depnum_ccdc_archive 'CCDC 2379411'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-06-14
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C46 H32 B2, C6 H6'
_chemical_formula_sum            'C52 H38 B2'
_chemical_formula_weight         684.44
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'

_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                   20.95130(10)
_cell_length_b                   15.16980(10)
_cell_length_c                   23.25820(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7392.08(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56480
_cell_measurement_theta_min      3.7930
_cell_measurement_theta_max      74.7370

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_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).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0668
0 1 0 0.0714
0 -2 1 0.0558
0 2 -1 0.0870
-1 2 2 0.1097
1 -2 -2 0.1126
-1 0 2 0.1308
1 0 -2 0.1243
2 -1 -2 0.1253
-2 1 2 0.1179
0 -1 1 0.0741
0 1 -1 0.0937
-2 2 1 0.1056
1 -1 0 0.0868
-1 1 0 0.0983
1 0 -1 0.1307
-1 -1 2 0.0945
1 1 -2 0.0908
2 -1 0 0.1123
-2 1 0 0.1044
2 -1 1 0.0867
2 -1 2 0.0919
-2 1 -2 0.1063
-2 -1 1 0.0650
-1 0 -1 0.0873
1 0 1 0.1146
2 1 0 0.1015
-2 -1 0 0.0450
1 1 0 0.0752
-1 -1 0 0.0311
-1 0 -2 0.0953
1 0 2 0.1274
-1 -1 -2 0.0770
-1 -2 1 0.0402
1 2 -1 0.0784
1 2 0 0.0682
1 1 2 0.1146

_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.945
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     48.00  92.00   0.50    0.13    --   84.60  15.00 -90.00   88
  2  ω    -97.00 -32.00   0.50    0.13    --  -78.00 114.00 137.32  130
  3  ω    -60.00 -26.00   0.50    0.13    --  -69.86 126.00-180.00   68
  4  ω    -60.00 -25.00   0.50    0.13    --  -69.86 126.00 120.00   70
  5  ω    110.00 135.00   0.50    0.13    --   84.60  15.00 -90.00   50
  6  ω   -107.00 -70.00   0.50    0.13    --  -60.33 -15.00  90.00   74
  7  ω    -58.00 -33.00   0.50    0.13    --  -60.33 -15.00  90.00   50
  8  ω     39.00  64.00   0.50    0.13    --   84.60-112.00  90.00   50
  9  ω     58.00  89.00   0.50    0.13    --   84.60 -95.00-120.00   62
 10  ω     67.00  92.00   0.50    0.13    --   84.60 -95.00 150.00   50
 11  ω   -127.00 -40.00   0.50    0.13    --  -76.36 -15.00-120.00  174
 12  ω     46.00  91.00   0.50    0.13    --   84.60 -95.00 -30.00   90
 13  ω    -56.00 -22.00   0.50    0.13    --  -69.86 126.00 -60.00   68
 14  ω     18.00  45.00   0.50    0.13    --   58.74 -95.00 -60.00   54
 15  ω     53.00  91.00   0.50    0.13    --   84.60 -95.00   0.00   76
 16  ω     66.00  91.00   0.50    0.13    --   84.60 -95.00 -90.00   50
 17  ω     56.00 106.00   0.50    0.13    --   58.74  15.00 -90.00  100
 18  ω     66.00  91.00   0.50    0.13    --   84.60 -95.00  90.00   50
 19  ω    -64.00 -31.00   0.50    0.13    --  -76.36 112.00  90.00   66
 20  ω     21.00  48.00   0.50    0.13    --   58.74 -95.00 -30.00   54
 21  ω     66.00  91.00   0.50    0.13    --   84.60 -95.00  60.00   50
 22  ω    -97.00 -34.00   0.50    0.13    --  -79.50 115.00  47.97  126
 23  ω     66.00  92.00   0.50    0.13    --   84.60 -95.00 -60.00   52
 24  ω     44.00  72.00   0.50    0.13    --   58.74  15.00   0.00   56
 25  ω     50.00 135.00   0.50    0.13    --   84.60  15.00  90.00  170
 26  ω   -111.00 -59.00   0.50    0.13    --  -60.33 -15.00  30.00  104
 27  ω   -126.00 -42.00   0.50    0.13    --  -76.36 -15.00 -30.00  168
 28  ω    -79.00 -31.00   0.50    0.13    --  -76.36 112.00-180.00   96
 29  ω    -64.00 -24.00   0.50    0.13    --  -60.33 126.00  30.00   80
 30  ω     44.00  90.00   0.50    0.13    --   84.60 -95.00 120.00   92
 31  ω     41.00  93.00   0.50    0.13    --   84.60-112.00 -30.00  104
 32  ω     35.00  92.00   0.50    0.13    --   76.71-112.00 -60.00  114
 33  ω     34.00  59.00   0.50    0.13    --   76.71 -95.00-180.00   50
 34  ω     66.00  92.00   0.50    0.13    --   84.60 -95.00-150.00   52
 35  ω     40.00  84.00   0.50    0.13    --   76.71 -95.00   0.00   88
 36  ω     34.00  59.00   0.50    0.13    --   76.71 -95.00 -90.00   50
 37  ω     63.00  92.00   0.50    0.13    --   84.60 -95.00  30.00   58
 38  ω     22.00  51.00   0.50    0.13    --   58.74 -95.00   0.00   58
 39  ω     37.00  68.00   0.50    0.13    --   76.71 -95.00  30.00   62
 40  ω     48.00 135.00   0.50    0.13    --   84.60  15.00-180.00  174
 41  ω     67.00  92.00   0.50    0.13    --   84.60 -95.00-180.00   50
 42  ω     24.00  58.00   0.50    0.13    --   71.44-126.00-180.00   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0664195000
_diffrn_orient_matrix_UB_12      0.0174184000
_diffrn_orient_matrix_UB_13      0.0260450000
_diffrn_orient_matrix_UB_21      -0.0297322000
_diffrn_orient_matrix_UB_22      0.0657267000
_diffrn_orient_matrix_UB_23      0.0428142000
_diffrn_orient_matrix_UB_31      -0.0105220000
_diffrn_orient_matrix_UB_32      -0.0754353000
_diffrn_orient_matrix_UB_33      0.0433147000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            101208
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.801
_diffrn_reflns_theta_max         74.986
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7542
_reflns_number_gt                6691
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
 The asymmetric unit contains one benzene molecule modelled as twofold 
 rotationally disordered (RESI 61 and 62 SOLV) in a 54:46 ratio. The benzene 
 rings within the disorder were idealised with AFIX 66 and ADPs restrained 
 with SIMU 0.01.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0425P)²+2.4536P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7542
_refine_ls_number_parameters     518
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037
_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_
_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
C2_1 C 0.39876(5) 0.43710(7) 0.62871(5) 0.0224(2) Uani 1 1 d . . . . .
H2_1 H 0.370883 0.408486 0.602454 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.42164(5) 0.39051(7) 0.67594(5) 0.0256(2) Uani 1 1 d . . . . .
H3_1 H 0.409179 0.330979 0.681857 0.031 Uiso 1 1 calc R U . . .
C1_1 C 0.41583(5) 0.52539(7) 0.61884(5) 0.0193(2) Uani 1 1 d . . . . .
C4_1 C 0.46266(6) 0.43135(8) 0.71428(5) 0.0258(2) Uani 1 1 d . . . . .
H4_1 H 0.478339 0.399942 0.746673 0.031 Uiso 1 1 calc R U . . .
C5_1 C 0.48087(5) 0.51841(7) 0.70528(5) 0.0233(2) Uani 1 1 d . . . . .
H5_1 H 0.509641 0.545362 0.731502 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.45786(5) 0.56762(7) 0.65846(4) 0.0199(2) Uani 1 1 d . . . . .
C7_1 C 0.43442(5) 0.74941(7) 0.64141(4) 0.0193(2) Uani 1 1 d . . . . .
C8_1 C 0.47357(5) 0.82134(7) 0.63928(4) 0.0192(2) Uani 1 1 d . . . . .
C9_1 C 0.54112(5) 0.79748(7) 0.65267(4) 0.0201(2) Uani 1 1 d . . . . .
C10_1 C 0.54575(5) 0.70648(7) 0.66549(5) 0.0214(2) Uani 1 1 d . . . . .
C11_1 C 0.60441(5) 0.67233(8) 0.68130(5) 0.0263(2) Uani 1 1 d . . . . .
H11_1 H 0.608508 0.611342 0.689799 0.032 Uiso 1 1 calc R U . . .
C12_1 C 0.65795(5) 0.72794(8) 0.68477(5) 0.0292(3) Uani 1 1 d . . . . .
H12_1 H 0.698058 0.704526 0.696174 0.035 Uiso 1 1 calc R U . . .
C13_1 C 0.65255(5) 0.81635(8) 0.67170(5) 0.0266(2) Uani 1 1 d . . . . .
H13_1 H 0.689151 0.853200 0.673679 0.032 Uiso 1 1 calc R U . . .
C14_1 C 0.59362(5) 0.85233(7) 0.65554(5) 0.0228(2) Uani 1 1 d . . . . .
H14_1 H 0.589854 0.913261 0.646743 0.027 Uiso 1 1 calc R U . . .
C15_1 C 0.42718(5) 0.62858(7) 0.51817(4) 0.0189(2) Uani 1 1 d . . . . .
C16_1 C 0.38372(5) 0.65773(7) 0.47867(4) 0.0193(2) Uani 1 1 d . . . . .
C17_1 C 0.31903(5) 0.61935(7) 0.48940(4) 0.0199(2) Uani 1 1 d . . . . .
C18_1 C 0.32002(5) 0.56552(7) 0.53904(5) 0.0201(2) Uani 1 1 d . . . . .
C19_1 C 0.26467(5) 0.52317(7) 0.55600(5) 0.0229(2) Uani 1 1 d . . . . .
H19_1 H 0.264279 0.488852 0.590162 0.027 Uiso 1 1 calc R U . . .
C20_1 C 0.20902(5) 0.53094(8) 0.52266(5) 0.0259(2) Uani 1 1 d . . . . .
H20_1 H 0.171220 0.500915 0.533873 0.031 Uiso 1 1 calc R U . . .
C21_1 C 0.20926(5) 0.58225(8) 0.47359(5) 0.0258(2) Uani 1 1 d . . . . .
H21_1 H 0.171667 0.586378 0.450915 0.031 Uiso 1 1 calc R U . . .
C22_1 C 0.26430(5) 0.62839(7) 0.45672(5) 0.0226(2) Uani 1 1 d . . . . .
H22_1 H 0.263909 0.665019 0.423594 0.027 Uiso 1 1 calc R U . . .
B1_1 B 0.39000(6) 0.56984(8) 0.56319(5) 0.0194(2) Uani 1 1 d . . . . .
B2_1 B 0.47753(6) 0.66651(8) 0.65500(5) 0.0202(2) Uani 1 1 d . . . . .
C1_2 C 0.49597(5) 0.65060(7) 0.51970(4) 0.0190(2) Uani 1 1 d . . . . .
C2_2 C 0.54046(5) 0.58630(7) 0.53621(4) 0.0209(2) Uani 1 1 d . . . . .
H2_2 H 0.526011 0.528863 0.545995 0.025 Uiso 1 1 calc R U . . .
C3_2 C 0.60535(5) 0.60519(8) 0.53850(5) 0.0249(2) Uani 1 1 d . . . . .
H3_2 H 0.634838 0.560558 0.549250 0.030 Uiso 1 1 calc R U . . .
C4_2 C 0.62718(5) 0.68928(8) 0.52510(5) 0.0268(2) Uani 1 1 d . . . . .
H4_2 H 0.671451 0.702505 0.526901 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.58359(6) 0.75376(8) 0.50906(5) 0.0268(2) Uani 1 1 d . . . . .
H5_2 H 0.598241 0.811349 0.499928 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.51901(5) 0.73488(7) 0.50624(5) 0.0229(2) Uani 1 1 d . . . . .
H6_2 H 0.489881 0.779693 0.495021 0.027 Uiso 1 1 calc R U . . .
C1_3 C 0.36472(5) 0.74937(7) 0.63132(5) 0.0194(2) Uani 1 1 d . . . . .
C2_3 C 0.33634(5) 0.79878(7) 0.58730(5) 0.0218(2) Uani 1 1 d . . . . .
H2_3 H 0.362108 0.835719 0.563865 0.026 Uiso 1 1 calc R U . . .
C3_3 C 0.27107(5) 0.79445(7) 0.57749(5) 0.0249(2) Uani 1 1 d . . . . .
H3_3 H 0.252701 0.827812 0.547138 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.23241(5) 0.74173(8) 0.61170(5) 0.0271(2) Uani 1 1 d . . . . .
H4_3 H 0.187755 0.738913 0.604860 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.25950(5) 0.69330(7) 0.65586(5) 0.0267(2) Uani 1 1 d . . . . .
H5_3 H 0.233270 0.657696 0.679750 0.032 Uiso 1 1 calc R U . . .
C6_3 C 0.32495(5) 0.69660(7) 0.66536(5) 0.0227(2) Uani 1 1 d . . . . .
H6_3 H 0.343030 0.662459 0.695485 0.027 Uiso 1 1 calc R U . . .
C1_4 C 0.39376(5) 0.71917(7) 0.42984(5) 0.0210(2) Uani 1 1 d . . . . .
C2_4 C 0.43712(5) 0.70094(8) 0.38580(5) 0.0238(2) Uani 1 1 d . . . . .
H2_4 H 0.461449 0.648119 0.386884 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.44490(6) 0.75953(8) 0.34043(5) 0.0284(3) Uani 1 1 d . . . . .
H3_4 H 0.473965 0.746012 0.310339 0.034 Uiso 1 1 calc R U . . .
C4_4 C 0.41048(6) 0.83776(8) 0.33875(5) 0.0303(3) Uani 1 1 d . . . . .
H4_4 H 0.416176 0.877859 0.307803 0.036 Uiso 1 1 calc R U . . .
C5_4 C 0.36781(6) 0.85694(8) 0.38247(5) 0.0298(3) Uani 1 1 d . . . . .
H5_4 H 0.344744 0.910855 0.381872 0.036 Uiso 1 1 calc R U . . .
C6_4 C 0.35862(6) 0.79755(8) 0.42721(5) 0.0261(2) Uani 1 1 d . . . . .
H6_4 H 0.328174 0.810274 0.456314 0.031 Uiso 1 1 calc R U . . .
C1_5 C 0.45664(5) 0.91489(7) 0.62921(5) 0.0205(2) Uani 1 1 d . . . . .
C2_5 C 0.41338(5) 0.95763(8) 0.66504(5) 0.0249(2) Uani 1 1 d . . . . .
H2_5 H 0.392480 0.925453 0.694589 0.030 Uiso 1 1 calc R U . . .
C3_5 C 0.40038(6) 1.04687(8) 0.65811(6) 0.0314(3) Uani 1 1 d . . . . .
H3_5 H 0.370865 1.075346 0.682936 0.038 Uiso 1 1 calc R U . . .
C4_5 C 0.43045(6) 1.09429(8) 0.61499(6) 0.0332(3) Uani 1 1 d . . . . .
H4_5 H 0.421858 1.155363 0.610338 0.040 Uiso 1 1 calc R U . . .
C5_5 C 0.47303(6) 1.05226(8) 0.57876(6) 0.0327(3) Uani 1 1 d . . . . .
H5_5 H 0.493199 1.084473 0.548815 0.039 Uiso 1 1 calc R U . . .
C6_5 C 0.48650(6) 0.96348(8) 0.58585(5) 0.0268(2) Uani 1 1 d . . . . .
H6_5 H 0.516256 0.935453 0.561032 0.032 Uiso 1 1 calc R U . . .
C1_61 C 0.2300(4) 0.5244(6) 0.2330(3) 0.0241(10) Uani 0.54(3) 1 d G U P A 1
H1_61 H 0.202102 0.513911 0.201519 0.029 Uiso 0.54(3) 1 calc R U P A 1
C2_61 C 0.2317(4) 0.4658(5) 0.2789(4) 0.0251(11) Uani 0.54(3) 1 d G U P A 1
H2_61 H 0.204906 0.415256 0.278820 0.030 Uiso 0.54(3) 1 calc R U P A 1
C3_61 C 0.2725(5) 0.4812(6) 0.3249(3) 0.0252(10) Uani 0.54(3) 1 d G U P A 1
H3_61 H 0.273635 0.441114 0.356310 0.030 Uiso 0.54(3) 1 calc R U P A 1
C4_61 C 0.3117(4) 0.5551(7) 0.3250(3) 0.0239(10) Uani 0.54(3) 1 d G U P A 1
H4_61 H 0.339560 0.565628 0.356499 0.029 Uiso 0.54(3) 1 calc R U P A 1
C5_61 C 0.3100(4) 0.6137(5) 0.2791(4) 0.0241(10) Uani 0.54(3) 1 d G U P A 1
H5_61 H 0.336758 0.664284 0.279199 0.029 Uiso 0.54(3) 1 calc R U P A 1
C6_61 C 0.2692(5) 0.5984(5) 0.2331(4) 0.0254(10) Uani 0.54(3) 1 d G U P A 1
H6_61 H 0.268029 0.638427 0.201709 0.031 Uiso 0.54(3) 1 calc R U P A 1
C1_62 C 0.3047(5) 0.6199(5) 0.2677(5) 0.0273(12) Uani 0.46(3) 1 d G U P A 2
H1_62 H 0.328133 0.672624 0.261649 0.033 Uiso 0.46(3) 1 calc R U P A 2
C2_62 C 0.3140(4) 0.5711(7) 0.3177(4) 0.0231(11) Uani 0.46(3) 1 d G U P A 2
H2_62 H 0.343766 0.590606 0.345687 0.028 Uiso 0.46(3) 1 calc R U P A 2
C3_62 C 0.2796(5) 0.4939(7) 0.3266(3) 0.0220(11) Uani 0.46(3) 1 d G U P A 2
H3_62 H 0.285971 0.460626 0.360670 0.026 Uiso 0.46(3) 1 calc R U P A 2
C4_62 C 0.2360(5) 0.4654(5) 0.2855(4) 0.0216(11) Uani 0.46(3) 1 d G U P A 2
H4_62 H 0.212543 0.412662 0.291616 0.026 Uiso 0.46(3) 1 calc R U P A 2
C5_62 C 0.2267(5) 0.5142(7) 0.2356(4) 0.0245(12) Uani 0.46(3) 1 d G U P A 2
H5_62 H 0.196910 0.494678 0.207578 0.029 Uiso 0.46(3) 1 calc R U P A 2
C6_62 C 0.2611(6) 0.5914(6) 0.2267(4) 0.0275(12) Uani 0.46(3) 1 d G U P A 2
H6_62 H 0.254704 0.624659 0.192594 0.033 Uiso 0.46(3) 1 calc R U P A 2


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
C2_1 C3_1 1.3915(16) . ?
C2_1 C1_1 1.4051(15) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3848(17) . ?
C3_1 H3_1 0.9500 . ?
C1_1 C6_1 1.4264(15) . ?
C1_1 B1_1 1.5566(16) . ?
C4_1 C5_1 1.3904(16) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4057(15) . ?
C5_1 H5_1 0.9500 . ?
C6_1 B2_1 1.5577(16) . ?
C7_1 C8_1 1.3660(15) . ?
C7_1 C1_3 1.4791(14) . ?
C7_1 B2_1 1.5803(16) . ?
C8_1 C1_5 1.4813(15) . ?
C8_1 C9_1 1.4937(14) . ?
C9_1 C14_1 1.3807(15) . ?
C9_1 C10_1 1.4156(15) . ?
C10_1 C11_1 1.3835(15) . ?
C10_1 B2_1 1.5717(16) . ?
C11_1 C12_1 1.4059(16) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.3799(17) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.4014(16) . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.3669(15) . ?
C15_1 C1_2 1.4797(14) . ?
C15_1 B1_1 1.5803(15) . ?
C16_1 C1_4 1.4843(15) . ?
C16_1 C17_1 1.4960(14) . ?
C17_1 C22_1 1.3826(15) . ?
C17_1 C18_1 1.4144(15) . ?
C18_1 C19_1 1.3831(15) . ?
C18_1 B1_1 1.5713(15) . ?
C19_1 C20_1 1.4052(16) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3815(17) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.4048(16) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C1_2 C6_2 1.4020(15) . ?
C1_2 C2_2 1.4029(15) . ?
C2_2 C3_2 1.3905(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3905(17) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3892(17) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3847(16) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.4008(15) . ?
C1_3 C2_3 1.4013(15) . ?
C2_3 C3_3 1.3879(15) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3890(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3845(17) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3897(16) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.3966(15) . ?
C1_4 C6_4 1.3997(15) . ?
C2_4 C3_4 1.3895(16) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3892(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3848(18) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3899(16) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.3915(15) . ?
C1_5 C6_5 1.3971(15) . ?
C2_5 C3_5 1.3902(17) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.3857(19) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3828(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.3859(17) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_61 C2_61 1.3900 . ?
C1_61 C6_61 1.3900 . ?
C1_61 H1_61 0.9500 . ?
C2_61 C3_61 1.3900 . ?
C2_61 H2_61 0.9500 . ?
C3_61 C4_61 1.3900 . ?
C3_61 H3_61 0.9500 . ?
C4_61 C5_61 1.3900 . ?
C4_61 H4_61 0.9500 . ?
C5_61 C6_61 1.3900 . ?
C5_61 H5_61 0.9500 . ?
C6_61 H6_61 0.9500 . ?
C1_62 C2_62 1.3900 . ?
C1_62 C6_62 1.3900 . ?
C1_62 H1_62 0.9500 . ?
C2_62 C3_62 1.3900 . ?
C2_62 H2_62 0.9500 . ?
C3_62 C4_62 1.3900 . ?
C3_62 H3_62 0.9500 . ?
C4_62 C5_62 1.3900 . ?
C4_62 H4_62 0.9500 . ?
C5_62 C6_62 1.3900 . ?
C5_62 H5_62 0.9500 . ?
C6_62 H6_62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_1 C2_1 C1_1 121.70(10) . . ?
C3_1 C2_1 H2_1 119.1 . . ?
C1_1 C2_1 H2_1 119.1 . . ?
C4_1 C3_1 C2_1 119.66(10) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C2_1 C1_1 C6_1 118.66(10) . . ?
C2_1 C1_1 B1_1 117.40(10) . . ?
C6_1 C1_1 B1_1 123.86(9) . . ?
C3_1 C4_1 C5_1 119.89(10) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C4_1 C5_1 C6_1 121.80(11) . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 118.27(10) . . ?
C5_1 C6_1 B2_1 117.43(10) . . ?
C1_1 C6_1 B2_1 124.23(9) . . ?
C8_1 C7_1 C1_3 125.98(10) . . ?
C8_1 C7_1 B2_1 107.45(9) . . ?
C1_3 C7_1 B2_1 126.56(9) . . ?
C7_1 C8_1 C1_5 128.84(10) . . ?
C7_1 C8_1 C9_1 111.58(9) . . ?
C1_5 C8_1 C9_1 119.47(9) . . ?
C14_1 C9_1 C10_1 121.53(10) . . ?
C14_1 C9_1 C8_1 128.23(10) . . ?
C10_1 C9_1 C8_1 110.19(9) . . ?
C11_1 C10_1 C9_1 118.81(10) . . ?
C11_1 C10_1 B2_1 134.80(10) . . ?
C9_1 C10_1 B2_1 106.34(9) . . ?
C10_1 C11_1 C12_1 119.96(11) . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C13_1 C12_1 C11_1 120.34(11) . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C12_1 C13_1 C14_1 120.65(11) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C9_1 C14_1 C13_1 118.70(10) . . ?
C9_1 C14_1 H14_1 120.7 . . ?
C13_1 C14_1 H14_1 120.7 . . ?
C16_1 C15_1 C1_2 126.29(10) . . ?
C16_1 C15_1 B1_1 107.41(9) . . ?
C1_2 C15_1 B1_1 126.26(9) . . ?
C15_1 C16_1 C1_4 128.54(10) . . ?
C15_1 C16_1 C17_1 111.44(9) . . ?
C1_4 C16_1 C17_1 120.02(9) . . ?
C22_1 C17_1 C18_1 121.21(10) . . ?
C22_1 C17_1 C16_1 128.41(10) . . ?
C18_1 C17_1 C16_1 110.34(9) . . ?
C19_1 C18_1 C17_1 119.25(10) . . ?
C19_1 C18_1 B1_1 134.41(10) . . ?
C17_1 C18_1 B1_1 106.34(9) . . ?
C18_1 C19_1 C20_1 119.96(10) . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C21_1 C20_1 C19_1 120.00(10) . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C20_1 C21_1 C22_1 120.97(10) . . ?
C20_1 C21_1 H21_1 119.5 . . ?
C22_1 C21_1 H21_1 119.5 . . ?
C17_1 C22_1 C21_1 118.55(10) . . ?
C17_1 C22_1 H22_1 120.7 . . ?
C21_1 C22_1 H22_1 120.7 . . ?
C1_1 B1_1 C18_1 127.12(10) . . ?
C1_1 B1_1 C15_1 128.59(10) . . ?
C18_1 B1_1 C15_1 104.28(9) . . ?
C6_1 B2_1 C10_1 127.17(10) . . ?
C6_1 B2_1 C7_1 128.72(10) . . ?
C10_1 B2_1 C7_1 104.10(9) . . ?
C6_2 C1_2 C2_2 117.80(10) . . ?
C6_2 C1_2 C15_1 122.40(10) . . ?
C2_2 C1_2 C15_1 119.79(9) . . ?
C3_2 C2_2 C1_2 121.12(10) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C4_2 C3_2 C2_2 120.13(11) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 119.34(10) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C6_2 C5_2 C4_2 120.63(11) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 120.96(11) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C1_2 C6_2 H6_2 119.5 . . ?
C6_3 C1_3 C2_3 117.79(10) . . ?
C6_3 C1_3 C7_1 119.86(10) . . ?
C2_3 C1_3 C7_1 122.32(10) . . ?
C3_3 C2_3 C1_3 120.86(10) . . ?
C3_3 C2_3 H2_3 119.6 . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C2_3 C3_3 C4_3 120.51(11) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C5_3 C4_3 C3_3 119.44(10) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 C6_3 120.22(11) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 121.17(10) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C1_3 C6_3 H6_3 119.4 . . ?
C2_4 C1_4 C6_4 118.58(10) . . ?
C2_4 C1_4 C16_1 121.93(10) . . ?
C6_4 C1_4 C16_1 119.49(10) . . ?
C3_4 C2_4 C1_4 120.44(11) . . ?
C3_4 C2_4 H2_4 119.8 . . ?
C1_4 C2_4 H2_4 119.8 . . ?
C4_4 C3_4 C2_4 120.45(11) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.61(11) . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C4_4 C5_4 C6_4 120.19(11) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 120.70(11) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C2_5 C1_5 C6_5 118.56(10) . . ?
C2_5 C1_5 C8_1 120.52(10) . . ?
C6_5 C1_5 C8_1 120.82(10) . . ?
C3_5 C2_5 C1_5 120.80(11) . . ?
C3_5 C2_5 H2_5 119.6 . . ?
C1_5 C2_5 H2_5 119.6 . . ?
C4_5 C3_5 C2_5 120.02(12) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 119.67(11) . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C4_5 C5_5 C6_5 120.46(12) . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C1_5 120.49(11) . . ?
C5_5 C6_5 H6_5 119.8 . . ?
C1_5 C6_5 H6_5 119.8 . . ?
C2_61 C1_61 C6_61 120.0 . . ?
C2_61 C1_61 H1_61 120.0 . . ?
C6_61 C1_61 H1_61 120.0 . . ?
C3_61 C2_61 C1_61 120.0 . . ?
C3_61 C2_61 H2_61 120.0 . . ?
C1_61 C2_61 H2_61 120.0 . . ?
C4_61 C3_61 C2_61 120.0 . . ?
C4_61 C3_61 H3_61 120.0 . . ?
C2_61 C3_61 H3_61 120.0 . . ?
C3_61 C4_61 C5_61 120.0 . . ?
C3_61 C4_61 H4_61 120.0 . . ?
C5_61 C4_61 H4_61 120.0 . . ?
C6_61 C5_61 C4_61 120.0 . . ?
C6_61 C5_61 H5_61 120.0 . . ?
C4_61 C5_61 H5_61 120.0 . . ?
C5_61 C6_61 C1_61 120.0 . . ?
C5_61 C6_61 H6_61 120.0 . . ?
C1_61 C6_61 H6_61 120.0 . . ?
C2_62 C1_62 C6_62 120.0 . . ?
C2_62 C1_62 H1_62 120.0 . . ?
C6_62 C1_62 H1_62 120.0 . . ?
C3_62 C2_62 C1_62 120.0 . . ?
C3_62 C2_62 H2_62 120.0 . . ?
C1_62 C2_62 H2_62 120.0 . . ?
C2_62 C3_62 C4_62 120.0 . . ?
C2_62 C3_62 H3_62 120.0 . . ?
C4_62 C3_62 H3_62 120.0 . . ?
C5_62 C4_62 C3_62 120.0 . . ?
C5_62 C4_62 H4_62 120.0 . . ?
C3_62 C4_62 H4_62 120.0 . . ?
C4_62 C5_62 C6_62 120.0 . . ?
C4_62 C5_62 H5_62 120.0 . . ?
C6_62 C5_62 H5_62 120.0 . . ?
C5_62 C6_62 C1_62 120.0 . . ?
C5_62 C6_62 H6_62 120.0 . . ?
C1_62 C6_62 H6_62 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 C2_1 C3_1 C4_1 -0.45(17) . . . . ?
C3_1 C2_1 C1_1 C6_1 0.17(16) . . . . ?
C3_1 C2_1 C1_1 B1_1 177.25(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.19(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.14(17) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.40(16) . . . . ?
C4_1 C5_1 C6_1 B2_1 175.71(10) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.73(15) . . . . ?
B1_1 C1_1 C6_1 C5_1 -176.15(10) . . . . ?
C2_1 C1_1 C6_1 B2_1 -176.16(10) . . . . ?
B1_1 C1_1 C6_1 B2_1 6.96(16) . . . . ?
C1_3 C7_1 C8_1 C1_5 2.84(18) . . . . ?
B2_1 C7_1 C8_1 C1_5 -178.56(10) . . . . ?
C1_3 C7_1 C8_1 C9_1 179.04(10) . . . . ?
B2_1 C7_1 C8_1 C9_1 -2.36(12) . . . . ?
C7_1 C8_1 C9_1 C14_1 -178.89(10) . . . . ?
C1_5 C8_1 C9_1 C14_1 -2.29(16) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.56(12) . . . . ?
C1_5 C8_1 C9_1 C10_1 175.04(9) . . . . ?
C14_1 C9_1 C10_1 C11_1 0.08(16) . . . . ?
C8_1 C9_1 C10_1 C11_1 -177.46(10) . . . . ?
C14_1 C9_1 C10_1 B2_1 -177.76(9) . . . . ?
C8_1 C9_1 C10_1 B2_1 4.71(11) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.44(17) . . . . ?
B2_1 C10_1 C11_1 C12_1 177.51(11) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.91(18) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.86(18) . . . . ?
C10_1 C9_1 C14_1 C13_1 -0.14(16) . . . . ?
C8_1 C9_1 C14_1 C13_1 176.92(10) . . . . ?
C12_1 C13_1 C14_1 C9_1 -0.33(17) . . . . ?
C1_2 C15_1 C16_1 C1_4 -2.00(18) . . . . ?
B1_1 C15_1 C16_1 C1_4 175.97(10) . . . . ?
C1_2 C15_1 C16_1 C17_1 177.99(9) . . . . ?
B1_1 C15_1 C16_1 C17_1 -4.04(12) . . . . ?
C15_1 C16_1 C17_1 C22_1 -175.29(10) . . . . ?
C1_4 C16_1 C17_1 C22_1 4.71(16) . . . . ?
C15_1 C16_1 C17_1 C18_1 2.13(12) . . . . ?
C1_4 C16_1 C17_1 C18_1 -177.88(9) . . . . ?
C22_1 C17_1 C18_1 C19_1 -1.80(15) . . . . ?
C16_1 C17_1 C18_1 C19_1 -179.43(9) . . . . ?
C22_1 C17_1 C18_1 B1_1 178.47(9) . . . . ?
C16_1 C17_1 C18_1 B1_1 0.84(11) . . . . ?
C17_1 C18_1 C19_1 C20_1 2.65(16) . . . . ?
B1_1 C18_1 C19_1 C20_1 -177.71(11) . . . . ?
C18_1 C19_1 C20_1 C21_1 -1.26(17) . . . . ?
C19_1 C20_1 C21_1 C22_1 -1.07(17) . . . . ?
C18_1 C17_1 C22_1 C21_1 -0.48(16) . . . . ?
C16_1 C17_1 C22_1 C21_1 176.69(10) . . . . ?
C20_1 C21_1 C22_1 C17_1 1.91(16) . . . . ?
C2_1 C1_1 B1_1 C18_1 45.44(15) . . . . ?
C6_1 C1_1 B1_1 C18_1 -137.64(11) . . . . ?
C2_1 C1_1 B1_1 C15_1 -134.23(11) . . . . ?
C6_1 C1_1 B1_1 C15_1 42.69(16) . . . . ?
C19_1 C18_1 B1_1 C1_1 -2.45(19) . . . . ?
C17_1 C18_1 B1_1 C1_1 177.22(10) . . . . ?
C19_1 C18_1 B1_1 C15_1 177.29(11) . . . . ?
C17_1 C18_1 B1_1 C15_1 -3.04(11) . . . . ?
C16_1 C15_1 B1_1 C1_1 -175.93(10) . . . . ?
C1_2 C15_1 B1_1 C1_1 2.05(17) . . . . ?
C16_1 C15_1 B1_1 C18_1 4.34(11) . . . . ?
C1_2 C15_1 B1_1 C18_1 -177.68(9) . . . . ?
C5_1 C6_1 B2_1 C10_1 44.37(15) . . . . ?
C1_1 C6_1 B2_1 C10_1 -138.71(11) . . . . ?
C5_1 C6_1 B2_1 C7_1 -134.52(11) . . . . ?
C1_1 C6_1 B2_1 C7_1 42.40(17) . . . . ?
C11_1 C10_1 B2_1 C6_1 -2.2(2) . . . . ?
C9_1 C10_1 B2_1 C6_1 175.08(10) . . . . ?
C11_1 C10_1 B2_1 C7_1 176.86(12) . . . . ?
C9_1 C10_1 B2_1 C7_1 -5.81(11) . . . . ?
C8_1 C7_1 B2_1 C6_1 -175.93(10) . . . . ?
C1_3 C7_1 B2_1 C6_1 2.65(18) . . . . ?
C8_1 C7_1 B2_1 C10_1 4.98(11) . . . . ?
C1_3 C7_1 B2_1 C10_1 -176.44(10) . . . . ?
C16_1 C15_1 C1_2 C6_2 38.46(16) . . . . ?
B1_1 C15_1 C1_2 C6_2 -139.15(11) . . . . ?
C16_1 C15_1 C1_2 C2_2 -142.85(11) . . . . ?
B1_1 C15_1 C1_2 C2_2 39.55(15) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.74(15) . . . . ?
C15_1 C1_2 C2_2 C3_2 -179.50(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.91(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.46(16) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.12(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.28(17) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.15(16) . . . . ?
C15_1 C1_2 C6_2 C5_2 178.87(10) . . . . ?
C8_1 C7_1 C1_3 C6_3 -140.52(11) . . . . ?
B2_1 C7_1 C1_3 C6_3 41.15(15) . . . . ?
C8_1 C7_1 C1_3 C2_3 41.39(16) . . . . ?
B2_1 C7_1 C1_3 C2_3 -136.94(11) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.80(15) . . . . ?
C7_1 C1_3 C2_3 C3_3 177.32(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.81(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.01(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.82(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.83(17) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.01(16) . . . . ?
C7_1 C1_3 C6_3 C5_3 -178.19(10) . . . . ?
C15_1 C16_1 C1_4 C2_4 59.78(16) . . . . ?
C17_1 C16_1 C1_4 C2_4 -120.21(11) . . . . ?
C15_1 C16_1 C1_4 C6_4 -120.72(12) . . . . ?
C17_1 C16_1 C1_4 C6_4 59.29(14) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.11(16) . . . . ?
C16_1 C1_4 C2_4 C3_4 179.39(10) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.12(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.48(18) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.16(18) . . . . ?
C4_4 C5_4 C6_4 C1_4 2.19(18) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.54(17) . . . . ?
C16_1 C1_4 C6_4 C5_4 178.95(11) . . . . ?
C7_1 C8_1 C1_5 C2_5 57.65(16) . . . . ?
C9_1 C8_1 C1_5 C2_5 -118.29(11) . . . . ?
C7_1 C8_1 C1_5 C6_5 -126.22(12) . . . . ?
C9_1 C8_1 C1_5 C6_5 57.84(14) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.37(16) . . . . ?
C8_1 C1_5 C2_5 C3_5 175.85(10) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.24(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.43(18) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.96(19) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.83(18) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.16(17) . . . . ?
C8_1 C1_5 C6_5 C5_5 -176.36(11) . . . . ?
C6_61 C1_61 C2_61 C3_61 0.0 . . . . ?
C1_61 C2_61 C3_61 C4_61 0.0 . . . . ?
C2_61 C3_61 C4_61 C5_61 0.0 . . . . ?
C3_61 C4_61 C5_61 C6_61 0.0 . . . . ?
C4_61 C5_61 C6_61 C1_61 0.0 . . . . ?
C2_61 C1_61 C6_61 C5_61 0.0 . . . . ?
C6_62 C1_62 C2_62 C3_62 0.0 . . . . ?
C1_62 C2_62 C3_62 C4_62 0.0 . . . . ?
C2_62 C3_62 C4_62 C5_62 0.0 . . . . ?
C3_62 C4_62 C5_62 C6_62 0.0 . . . . ?
C4_62 C5_62 C6_62 C1_62 0.0 . . . . ?
C2_62 C1_62 C6_62 C5_62 0.0 . . . . ?



_chemical_name_systematic        4Bz-BzPh
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6H6'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
