# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_r20231016b_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2304126'
loop_
_audit_author_name
_audit_author_address
'Yong Nie'
;University of Jinan
China
;
_audit_update_record             
;
2023-10-27 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 B10 Cl F'
_chemical_formula_sum            'C29 H30 B10 Cl F'
_chemical_formula_weight         541.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.1612(4)
_cell_length_b                   12.8676(4)
_cell_length_c                   31.9346(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.367(3)
_cell_angle_gamma                90
_cell_volume                     5757.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1240
_cell_measurement_theta_min      2.1320
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  94.00   1.00    6.00    --    5.00  54.00 -36.00  131
  2  ω    -84.00  47.00   1.00    6.00    --    5.00 -54.00 179.00  131
  3  ω   -113.00  19.00   1.00    6.00    --  -23.80 -54.00 179.00  132
  4  ω    -66.00  66.00   1.00    6.00    --  -23.80  54.00 -36.00  132
  5  ω    -66.00  66.00   1.00    6.00    --  -23.80  57.00  60.00  132
  6  ω   -113.00  61.00   1.00    6.00    --  -23.80  19.00   0.00  174
  7  ω    -63.00 -37.00   1.00    6.00    --  -23.80  57.00-180.00   26
  8  ω     -3.00  24.00   1.00    6.00    --  -23.80  57.00-180.00   27
  9  ω   -113.00  14.00   1.00    6.00    --  -23.80 -70.00  90.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098192000
_diffrn_orient_matrix_UB_12      0.0114933000
_diffrn_orient_matrix_UB_13      -0.0206511000
_diffrn_orient_matrix_UB_21      -0.0397037000
_diffrn_orient_matrix_UB_22      0.0341437000
_diffrn_orient_matrix_UB_23      -0.0030758000
_diffrn_orient_matrix_UB_31      0.0298645000
_diffrn_orient_matrix_UB_32      0.0417320000
_diffrn_orient_matrix_UB_33      0.0082168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7885
_reflns_number_total             8724
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+8.9826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2076
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.41(7)
 0.31(2) 0.14(5) 0.14(5)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C26(H26)
3.c Boron cage BH refined with riding coordinates:
 C29(H29), B1(H1), B2(H2A), B3(H3A), B4(H4A), B5(H5A), B6(H6A), B7(H7), B8(H8),
  B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.51373(8) 0.51632(9) 0.69352(3) 0.0390(3) Uani 1 1 d . . . . .
F1 F 0.55735(17) 0.73091(16) 0.59377(7) 0.0314(5) Uani 1 1 d . . . . .
C29 C 0.7212(3) 0.5748(3) 0.73326(11) 0.0250(7) Uani 1 1 d . . . . .
H29 H 0.689957 0.500538 0.741367 0.030 Uiso 1 1 calc R . . . .
C1 C 0.7388(2) 0.1515(2) 0.58542(10) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.6762(2) 0.0826(3) 0.60088(10) 0.0183(6) Uani 1 1 d . . . . .
H2 H 0.620388 0.107324 0.609510 0.022 Uiso 1 1 calc R . . . .
C3 C 0.6972(3) -0.0236(3) 0.60340(11) 0.0224(7) Uani 1 1 d . . . . .
H3 H 0.655961 -0.069332 0.614178 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7792(3) -0.0604(3) 0.58990(11) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.792592 -0.131190 0.591363 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8412(2) 0.0066(3) 0.57430(11) 0.0221(7) Uani 1 1 d . . . . .
H5 H 0.896101 -0.019031 0.565153 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8220(2) 0.1125(2) 0.57218(11) 0.0186(6) Uani 1 1 d . . . . .
H6 H 0.864528 0.157714 0.561936 0.022 Uiso 1 1 calc R . . . .
C7 C 0.7218(2) 0.2665(2) 0.58526(10) 0.0153(6) Uani 1 1 d . . . . .
C8 C 0.8048(2) 0.3297(2) 0.60563(10) 0.0159(6) Uani 1 1 d . . . . .
C9 C 0.8512(2) 0.2994(3) 0.64559(10) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.830996 0.240226 0.658426 0.021 Uiso 1 1 calc R . . . .
C10 C 0.9270(2) 0.3569(3) 0.66617(11) 0.0227(7) Uani 1 1 d . . . . .
H10 H 0.955700 0.337585 0.693108 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9602(2) 0.4433(3) 0.64667(12) 0.0227(7) Uani 1 1 d . . . . .
H11 H 1.011954 0.481004 0.660131 0.027 Uiso 1 1 calc R . . . .
C12 C 0.9155(2) 0.4726(3) 0.60692(12) 0.0231(7) Uani 1 1 d . . . . .
H12 H 0.937583 0.530289 0.593711 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8379(2) 0.4169(3) 0.58654(11) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.808096 0.438094 0.560038 0.024 Uiso 1 1 calc R . . . .
C14 C 0.6369(2) 0.3090(2) 0.56963(10) 0.0151(6) Uani 1 1 d . . . . .
C15 C 0.5547(2) 0.2498(2) 0.54693(10) 0.0173(6) Uani 1 1 d . . . . .
C16 C 0.5640(3) 0.1879(3) 0.51171(11) 0.0218(7) Uani 1 1 d . . . . .
H16 H 0.622828 0.182596 0.502203 0.026 Uiso 1 1 calc R . . . .
C17 C 0.4857(3) 0.1340(3) 0.49083(11) 0.0256(8) Uani 1 1 d . . . . .
H17 H 0.492703 0.093289 0.467429 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3982(3) 0.1405(3) 0.50438(12) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.346475 0.103422 0.490496 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3872(3) 0.2029(3) 0.53910(12) 0.0257(7) Uani 1 1 d . . . . .
H19 H 0.327950 0.207883 0.548284 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4647(2) 0.2574(3) 0.55993(11) 0.0203(7) Uani 1 1 d . . . . .
H20 H 0.456748 0.299554 0.582816 0.024 Uiso 1 1 calc R . . . .
C21 C 0.6171(2) 0.4225(2) 0.57580(10) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.6022(2) 0.4902(3) 0.54173(10) 0.0191(6) Uani 1 1 d . . . . .
H22 H 0.604639 0.465193 0.514578 0.023 Uiso 1 1 calc R . . . .
C23 C 0.5839(2) 0.5946(3) 0.54753(11) 0.0214(7) Uani 1 1 d . . . . .
H23 H 0.576586 0.640426 0.524763 0.026 Uiso 1 1 calc R . . . .
C24 C 0.5766(2) 0.6292(3) 0.58794(12) 0.0214(7) Uani 1 1 d . . . . .
C25 C 0.5890(2) 0.5644(2) 0.62284(10) 0.0161(6) Uani 1 1 d . . . . .
C26 C 0.6097(2) 0.4597(2) 0.61625(10) 0.0140(6) Uani 1 1 d . . . . .
H26 H 0.618764 0.414377 0.639165 0.017 Uiso 1 1 calc R . . . .
C27 C 0.5772(2) 0.6073(3) 0.66560(11) 0.0196(7) Uani 1 1 d . . . . .
H27 H 0.536384 0.668814 0.660443 0.023 Uiso 1 1 calc R . . . .
C28 C 0.6706(2) 0.6439(2) 0.69267(10) 0.0155(6) Uani 1 1 d . . . . .
B1 B 0.6629(3) 0.6881(3) 0.74277(12) 0.0211(8) Uani 1 1 d . . . . .
H1 H 0.596021 0.691700 0.756420 0.025 Uiso 1 1 calc R . . . .
B2 B 0.6865(3) 0.7744(3) 0.70269(12) 0.0184(7) Uani 1 1 d . . . . .
H2A H 0.635307 0.835109 0.690225 0.022 Uiso 1 1 calc R . . . .
B3 B 0.7564(3) 0.7062(3) 0.66933(12) 0.0223(8) Uani 1 1 d . . . . .
H3A H 0.750138 0.722919 0.635252 0.027 Uiso 1 1 calc R . . . .
B4 B 0.7757(3) 0.5787(3) 0.68876(13) 0.0228(8) Uani 1 1 d . . . . .
H4A H 0.781311 0.511992 0.667703 0.027 Uiso 1 1 calc R . . . .
B5 B 0.8430(3) 0.5857(4) 0.73993(15) 0.0344(11) Uani 1 1 d . . . . .
H5A H 0.893388 0.524144 0.752283 0.041 Uiso 1 1 calc R . . . .
B6 B 0.7719(4) 0.6531(4) 0.77324(14) 0.0321(10) Uani 1 1 d . . . . .
H6A H 0.776376 0.634028 0.807045 0.038 Uiso 1 1 calc R . . . .
B7 B 0.7529(3) 0.7819(3) 0.75416(13) 0.0202(7) Uani 1 1 d . . . . .
H7 H 0.745890 0.847464 0.775575 0.024 Uiso 1 1 calc R . . . .
B8 B 0.8111(3) 0.7943(3) 0.70812(14) 0.0267(9) Uani 1 1 d . . . . .
H8 H 0.841660 0.868553 0.699547 0.032 Uiso 1 1 calc R . . . .
B9 B 0.8658(3) 0.6721(4) 0.69941(16) 0.0343(11) Uani 1 1 d . . . . .
H9A H 0.931947 0.667009 0.685232 0.041 Uiso 1 1 calc R . . . .
B10 B 0.8645(3) 0.7198(4) 0.75188(15) 0.0345(10) Uani 1 1 d . . . . .
H10A H 0.930016 0.745995 0.771852 0.041 Uiso 1 1 calc R . . . .


_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
Cl1 C27 1.791(3) . ?
F1 C24 1.356(4) . ?
C29 H29 1.1000 . ?
C29 C28 1.647(5) . ?
C29 B1 1.723(5) . ?
C29 B4 1.713(5) . ?
C29 B5 1.713(6) . ?
C29 B6 1.701(6) . ?
C1 C2 1.394(4) . ?
C1 C6 1.401(4) . ?
C1 C7 1.500(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(4) . ?
C7 C14 1.348(4) . ?
C8 C9 1.403(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.488(4) . ?
C14 C21 1.506(4) . ?
C15 C16 1.400(5) . ?
C15 C20 1.401(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 C25 1.382(5) . ?
C25 C26 1.401(4) . ?
C25 C27 1.504(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9800 . ?
C27 C28 1.544(4) . ?
C28 B1 1.716(5) . ?
C28 B2 1.719(5) . ?
C28 B3 1.714(5) . ?
C28 B4 1.728(5) . ?
B1 H1 1.1000 . ?
B1 B2 1.763(5) . ?
B1 B6 1.759(6) . ?
B1 B7 1.755(6) . ?
B2 H2A 1.1000 . ?
B2 B3 1.786(5) . ?
B2 B7 1.774(5) . ?
B2 B8 1.767(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.762(6) . ?
B3 B8 1.772(6) . ?
B3 B9 1.757(6) . ?
B4 H4A 1.1000 . ?
B4 B5 1.770(6) . ?
B4 B9 1.751(6) . ?
B5 H5A 1.1000 . ?
B5 B6 1.791(6) . ?
B5 B9 1.771(8) . ?
B5 B10 1.784(7) . ?
B6 H6A 1.1000 . ?
B6 B7 1.773(6) . ?
B6 B10 1.783(7) . ?
B7 H7 1.1000 . ?
B7 B8 1.794(6) . ?
B7 B10 1.781(6) . ?
B8 H8 1.1000 . ?
B8 B9 1.792(7) . ?
B8 B10 1.771(7) . ?
B9 H9A 1.1000 . ?
B9 B10 1.787(6) . ?
B10 H10A 1.1000 . ?

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
C28 C29 H29 120.7 . . ?
C28 C29 B1 61.2(2) . . ?
C28 C29 B4 61.9(2) . . ?
C28 C29 B5 111.6(3) . . ?
C28 C29 B6 111.1(3) . . ?
B1 C29 H29 118.3 . . ?
B4 C29 H29 117.7 . . ?
B4 C29 B1 114.0(3) . . ?
B5 C29 H29 118.3 . . ?
B5 C29 B1 114.1(3) . . ?
B5 C29 B4 62.2(2) . . ?
B6 C29 H29 118.6 . . ?
B6 C29 B1 61.8(2) . . ?
B6 C29 B4 114.4(3) . . ?
B6 C29 B5 63.3(3) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 C7 121.2(3) . . ?
C6 C1 C7 119.6(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C1 114.8(3) . . ?
C14 C7 C1 122.4(3) . . ?
C14 C7 C8 122.8(3) . . ?
C9 C8 C7 118.6(3) . . ?
C13 C8 C7 122.8(3) . . ?
C13 C8 C9 118.6(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.3(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C7 C14 C15 124.4(3) . . ?
C7 C14 C21 121.2(3) . . ?
C15 C14 C21 114.4(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 C20 118.2(3) . . ?
C20 C15 C14 120.1(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C14 121.1(3) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 C14 119.6(3) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
F1 C24 C23 118.8(3) . . ?
F1 C24 C25 118.4(3) . . ?
C25 C24 C23 122.8(3) . . ?
C24 C25 C26 117.6(3) . . ?
C24 C25 C27 119.5(3) . . ?
C26 C25 C27 122.8(3) . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
Cl1 C27 H27 106.5 . . ?
C25 C27 Cl1 110.0(2) . . ?
C25 C27 H27 106.5 . . ?
C25 C27 C28 114.9(2) . . ?
C28 C27 Cl1 111.8(2) . . ?
C28 C27 H27 106.5 . . ?
C29 C28 B1 61.6(2) . . ?
C29 C28 B2 110.5(3) . . ?
C29 C28 B3 109.9(3) . . ?
C29 C28 B4 61.0(2) . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 B1 117.2(3) . . ?
C27 C28 B2 118.7(3) . . ?
C27 C28 B3 120.1(3) . . ?
C27 C28 B4 119.2(3) . . ?
B1 C28 B2 61.8(2) . . ?
B1 C28 B4 113.6(3) . . ?
B2 C28 B4 113.4(3) . . ?
B3 C28 B1 113.3(3) . . ?
B3 C28 B2 62.7(2) . . ?
B3 C28 B4 61.6(2) . . ?
C29 B1 H1 124.6 . . ?
C29 B1 B2 105.0(3) . . ?
C29 B1 B6 58.5(2) . . ?
C29 B1 B7 105.4(3) . . ?
C28 B1 C29 57.21(19) . . ?
C28 B1 H1 124.0 . . ?
C28 B1 B2 59.2(2) . . ?
C28 B1 B6 105.1(3) . . ?
C28 B1 B7 106.2(3) . . ?
B2 B1 H1 121.7 . . ?
B6 B1 H1 121.9 . . ?
B6 B1 B2 108.6(3) . . ?
B7 B1 H1 122.0 . . ?
B7 B1 B2 60.6(2) . . ?
B7 B1 B6 60.6(2) . . ?
C28 B2 B1 59.1(2) . . ?
C28 B2 H2A 124.4 . . ?
C28 B2 B3 58.5(2) . . ?
C28 B2 B7 105.2(3) . . ?
C28 B2 B8 105.2(3) . . ?
B1 B2 H2A 121.7 . . ?
B1 B2 B3 107.7(3) . . ?
B1 B2 B7 59.5(2) . . ?
B1 B2 B8 108.2(3) . . ?
B3 B2 H2A 121.7 . . ?
B7 B2 H2A 122.0 . . ?
B7 B2 B3 108.3(3) . . ?
B8 B2 H2A 121.9 . . ?
B8 B2 B3 59.8(2) . . ?
B8 B2 B7 60.9(2) . . ?
C28 B3 B2 58.77(19) . . ?
C28 B3 H3A 124.2 . . ?
C28 B3 B4 59.6(2) . . ?
C28 B3 B8 105.1(3) . . ?
C28 B3 B9 105.6(3) . . ?
B2 B3 H3A 121.5 . . ?
B4 B3 B2 108.6(3) . . ?
B4 B3 H3A 121.1 . . ?
B4 B3 B8 108.6(3) . . ?
B8 B3 B2 59.5(2) . . ?
B8 B3 H3A 122.0 . . ?
B9 B3 B2 108.5(3) . . ?
B9 B3 H3A 121.8 . . ?
B9 B3 B4 59.7(2) . . ?
B9 B3 B8 61.0(2) . . ?
C29 B4 C28 57.17(19) . . ?
C29 B4 B3 104.7(3) . . ?
C29 B4 H4A 124.5 . . ?
C29 B4 B5 58.9(2) . . ?
C29 B4 B9 105.2(3) . . ?
C28 B4 B3 58.8(2) . . ?
C28 B4 H4A 124.2 . . ?
C28 B4 B5 105.2(3) . . ?
C28 B4 B9 105.3(3) . . ?
B3 B4 H4A 122.2 . . ?
B3 B4 B5 108.2(3) . . ?
B5 B4 H4A 121.8 . . ?
B9 B4 B3 60.0(3) . . ?
B9 B4 H4A 122.6 . . ?
B9 B4 B5 60.4(3) . . ?
C29 B5 B4 58.9(2) . . ?
C29 B5 H5A 125.1 . . ?
C29 B5 B6 58.0(2) . . ?
C29 B5 B9 104.4(3) . . ?
C29 B5 B10 104.0(3) . . ?
B4 B5 H5A 121.9 . . ?
B4 B5 B6 107.4(3) . . ?
B4 B5 B9 59.3(3) . . ?
B4 B5 B10 107.4(3) . . ?
B6 B5 H5A 121.8 . . ?
B9 B5 H5A 122.4 . . ?
B9 B5 B6 107.9(3) . . ?
B9 B5 B10 60.4(3) . . ?
B10 B5 H5A 122.6 . . ?
B10 B5 B6 59.8(3) . . ?
C29 B6 B1 59.7(2) . . ?
C29 B6 B5 58.7(2) . . ?
C29 B6 H6A 124.2 . . ?
C29 B6 B7 105.6(3) . . ?
C29 B6 B10 104.6(3) . . ?
B1 B6 B5 108.6(3) . . ?
B1 B6 H6A 121.4 . . ?
B1 B6 B7 59.6(2) . . ?
B1 B6 B10 107.4(3) . . ?
B5 B6 H6A 121.2 . . ?
B7 B6 B5 108.6(3) . . ?
B7 B6 H6A 122.0 . . ?
B7 B6 B10 60.1(3) . . ?
B10 B6 B5 59.9(3) . . ?
B10 B6 H6A 122.8 . . ?
B1 B7 B2 60.0(2) . . ?
B1 B7 B6 59.8(2) . . ?
B1 B7 H7 121.9 . . ?
B1 B7 B8 107.3(3) . . ?
B1 B7 B10 107.7(3) . . ?
B2 B7 H7 122.3 . . ?
B2 B7 B8 59.4(2) . . ?
B2 B7 B10 107.0(3) . . ?
B6 B7 B2 107.5(3) . . ?
B6 B7 H7 121.8 . . ?
B6 B7 B8 107.5(3) . . ?
B6 B7 B10 60.2(3) . . ?
B8 B7 H7 122.4 . . ?
B10 B7 H7 122.1 . . ?
B10 B7 B8 59.4(3) . . ?
B2 B8 B3 60.6(2) . . ?
B2 B8 B7 59.7(2) . . ?
B2 B8 H8 121.6 . . ?
B2 B8 B9 107.8(3) . . ?
B2 B8 B10 107.7(3) . . ?
B3 B8 B7 108.0(3) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B9 59.0(2) . . ?
B7 B8 H8 121.7 . . ?
B9 B8 B7 108.0(3) . . ?
B9 B8 H8 122.0 . . ?
B10 B8 B3 107.4(3) . . ?
B10 B8 B7 59.9(2) . . ?
B10 B8 H8 121.9 . . ?
B10 B8 B9 60.2(3) . . ?
B3 B9 B5 108.4(3) . . ?
B3 B9 B8 59.9(2) . . ?
B3 B9 H9A 121.7 . . ?
B3 B9 B10 107.3(3) . . ?
B4 B9 B3 60.3(2) . . ?
B4 B9 B5 60.4(3) . . ?
B4 B9 B8 108.3(3) . . ?
B4 B9 H9A 121.3 . . ?
B4 B9 B10 108.1(3) . . ?
B5 B9 B8 108.0(3) . . ?
B5 B9 H9A 121.4 . . ?
B5 B9 B10 60.2(3) . . ?
B8 B9 H9A 121.9 . . ?
B10 B9 B8 59.3(3) . . ?
B10 B9 H9A 122.2 . . ?
B5 B10 B9 59.5(3) . . ?
B5 B10 H10A 121.6 . . ?
B6 B10 B5 60.3(3) . . ?
B6 B10 B9 107.6(3) . . ?
B6 B10 H10A 122.1 . . ?
B7 B10 B5 108.5(3) . . ?
B7 B10 B6 59.6(2) . . ?
B7 B10 B9 108.8(3) . . ?
B7 B10 H10A 121.2 . . ?
B8 B10 B5 108.4(3) . . ?
B8 B10 B6 108.0(3) . . ?
B8 B10 B7 60.7(2) . . ?
B8 B10 B9 60.5(3) . . ?
B8 B10 H10A 121.3 . . ?
B9 B10 H10A 121.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.040
_oxdiff_exptl_absorpt_empirical_full_min 0.565
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(7)
2 0.31(2)
3 0.14(5)
4 0.14(5)

_twin_special_details            
;
Component 2 rotated by -179.9908° 
 around [0.95 0.00 -0.31] (reciprocal) or [1.00 0.00 0.00] (direct)
;
