# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tkd-01-09-4
_database_code_depnum_ccdc_archive 'CCDC 2154677'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 B2 O2'
_chemical_formula_sum            'C26 H16 B2 O2'
_chemical_formula_weight         382.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B O'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1910(4)
_cell_length_b                   9.2332(5)
_cell_length_c                   12.5455(7)
_cell_angle_alpha                70.147(5)
_cell_angle_beta                 73.252(4)
_cell_angle_gamma                86.127(4)
_cell_volume                     958.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      70.6210
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.783
_diffrn_reflns_theta_min         3.905
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  16.00   0.50    0.05    --   55.45 -15.00 -90.00   92
  2  ω    -34.00  36.00   0.50    0.05    --   55.45 -30.00   0.00  140
  3  ω    -20.00   6.00   0.50    0.05    --   55.45 -30.00  60.00   52
  4  ω     32.00  57.00   0.50    0.05    --    0.00 -99.00 120.00   50
  5  ω     45.00 110.00   0.50    0.05    --   55.45-125.00  90.00  130
  6  ω     71.00 106.00   0.50    0.05    --  110.90-111.00  30.00   70
  7  ω     76.00 103.00   0.50    0.05    --  110.90 -77.00  60.00   54
  8  ω     75.00 102.00   0.50    0.05    --  110.90 -91.00 120.00   54
  9  ω     50.00 106.00   0.50    0.05    --  110.90 -91.00  30.00  112
 10  ω     50.00  76.00   0.50    0.05    --  110.90 -63.00  90.00   52
 11  ω     32.00  58.00   0.50    0.05    --  110.90 -50.00 120.00   52
 12  ω     27.00  70.00   0.50    0.05    --  110.90 -63.00 150.00   86
 13  ω     28.00  58.00   0.50    0.05    --  110.90 -50.00 150.00   60
 14  ω     17.00  42.00   0.50    0.05    --  110.90 -91.00 120.00   50
 15  ω     16.00  60.00   0.50    0.05    --  110.90 -77.00  60.00   88
 16  ω     27.00  55.00   0.50    0.05    --  110.90 -50.00  30.00   56
 17  ω     42.00  68.00   0.50    0.05    --  110.90 -63.00 -30.00   52
 18  ω     46.00  72.00   0.50    0.05    --  110.90 -63.00 -60.00   52
 19  ω     60.00 106.00   0.50    0.05    --  110.90 -97.00-121.00   92
 20  ω     73.00 102.00   0.50    0.05    --  110.90 -77.00-120.00   58
 21  ω     52.00  77.00   0.50    0.05    --   55.45-125.00-150.00   50
 22  ω     28.00  68.00   0.50    0.05    --   55.45 -97.00-121.00   80
 23  ω     19.00  45.00   0.50    0.05    --   55.45-125.00-150.00   52
 24  ω    -10.00  19.00   0.50    0.05    --    0.00 -97.00-121.00   58
 25  ω    -20.00   5.00   0.50    0.05    --  -28.75 -97.00-121.00   50
 26  ω    -29.00  46.00   0.50    0.05    --   55.45 -45.00-180.00  150
 27  ω     17.00  50.00   0.50    0.05    --  110.90 -77.00-120.00   66
 28  ω     27.00  65.00   0.50    0.05    --  110.90 -63.00-120.00   76
 29  ω     32.00  57.00   0.50    0.05    --  110.90 -50.00-120.00   50
 30  ω     30.00  56.00   0.50    0.05    --  110.90 -50.00 -60.00   52
 31  ω     27.00  54.00   0.50    0.05    --  110.90 -50.00 -90.00   54
 32  ω     35.00 172.00   0.50    0.05    --  110.90  12.00-120.00  274
 33  ω    132.00 168.00   0.50    0.05    --  110.90  37.00-150.00   72
 34  ω    100.00 128.00   0.50    0.05    --   55.45  97.00 -13.00   56
 35  ω     87.00 135.00   0.50    0.05    --   55.45 125.00  30.00   96
 36  ω    105.00 153.00   0.50    0.05    --  110.90  97.00 -13.00   96
 37  ω    126.00 168.00   0.50    0.05    --  110.90  50.00  60.00   84
 38  ω     91.00 136.00   0.50    0.05    --   55.45 125.00 -90.00   90
 39  ω     90.00 136.00   0.50    0.05    --   55.45 125.00-120.00   92
 40  ω     70.00  95.00   0.50    0.05    --  110.90  37.00-150.00   50
 41  ω     14.00  40.00   0.50    0.05    --  110.90 -91.00  30.00   52
 42  ω     41.00 110.00   0.50    0.05    --   55.45-125.00 -30.00  138
 43  ω     49.00 106.00   0.50    0.05    --  110.90-111.00-120.00  114
 44  ω    -13.00  16.00   0.50    0.05    --    0.00 -99.00 120.00   58
 45  ω    -41.00  19.00   0.50    0.05    --   55.45 -15.00 -60.00  120
 46  ω     71.00 132.00   0.50    0.05    --   55.45  61.00  60.00  122
 47  ω     83.00 137.00   0.50    0.05    --   55.45 125.00  90.00  108
 48  ω     69.00  95.00   0.50    0.05    --  110.90  50.00  60.00   52
 49  ω     73.00 168.00   0.50    0.05    --  110.90  63.00 120.00  190
 50  ω     63.00 160.00   0.50    0.05    --  110.90  77.00  90.00  194
 51  ω     18.00  52.00   0.50    0.05    --   55.45  61.00  60.00   68
 52  ω    -25.00   0.00   0.50    0.05    --    0.00  97.00 -13.00   50
 53  ω    -17.00   8.00   0.50    0.05    --  -28.75  97.00 -13.00   50
 54  ω   -110.00 -80.00   0.50    0.05    --  -28.75 -91.00 -30.00   60
 55  ω   -126.00 -94.00   0.50    0.05    --  -28.75 -91.00 -60.00   64
 56  ω   -108.00 -82.00   0.50    0.05    --  -28.75 -91.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0113468000
_diffrn_orient_matrix_UB_12      -0.1773929000
_diffrn_orient_matrix_UB_13      0.0482719000
_diffrn_orient_matrix_UB_21      -0.0157505000
_diffrn_orient_matrix_UB_22      -0.0017198000
_diffrn_orient_matrix_UB_23      -0.1185431000
_diffrn_orient_matrix_UB_31      0.1740622000
_diffrn_orient_matrix_UB_32      -0.0057078000
_diffrn_orient_matrix_UB_33      -0.0462857000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3253
_reflns_number_total             3610
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+0.2864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
B1 B 0.47597(15) 0.23883(16) 0.87150(11) 0.0263(3) Uani 1 1 d . . . . .
B2 B 0.83326(15) 0.56450(16) 0.63985(12) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.60191(13) 0.36251(14) 0.79818(10) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.70223(13) 0.45488(14) 0.72876(10) 0.0270(3) Uani 1 1 d . . . . .
C3 C 0.33063(13) 0.26105(14) 0.96074(10) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.29900(14) 0.39284(14) 0.99501(10) 0.0286(3) Uani 1 1 d . . . . .
H4 H 0.375092 0.472484 0.965619 0.034 Uiso 1 1 calc R U . . .
C5 C 0.16122(14) 0.40976(15) 1.06980(11) 0.0315(3) Uani 1 1 d . . . . .
H5 H 0.142982 0.499625 1.091780 0.038 Uiso 1 1 calc R U . . .
C6 C 0.04843(14) 0.29330(15) 1.11305(11) 0.0328(3) Uani 1 1 d . . . . .
H6 H -0.047266 0.305208 1.163771 0.039 Uiso 1 1 calc R U . . .
C7 C 0.07420(14) 0.16171(15) 1.08313(11) 0.0309(3) Uani 1 1 d . . . . .
H7 H -0.002730 0.082830 1.112908 0.037 Uiso 1 1 calc R U . . .
C8 C 0.21557(14) 0.14596(14) 1.00814(10) 0.0265(3) Uani 1 1 d . . . . .
C9 C 0.48443(13) 0.08548(14) 0.84891(10) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.61020(14) 0.04116(14) 0.77214(10) 0.0291(3) Uani 1 1 d . . . . .
H10 H 0.696518 0.109367 0.731319 0.035 Uiso 1 1 calc R U . . .
C11 C 0.61079(15) -0.09826(15) 0.75505(11) 0.0316(3) Uani 1 1 d . . . . .
H11 H 0.696629 -0.125665 0.702896 0.038 Uiso 1 1 calc R U . . .
C12 C 0.48430(15) -0.19959(15) 0.81486(11) 0.0322(3) Uani 1 1 d . . . . .
H12 H 0.484524 -0.295657 0.802613 0.039 Uiso 1 1 calc R U . . .
C13 C 0.35905(14) -0.16164(14) 0.89153(11) 0.0305(3) Uani 1 1 d . . . . .
H13 H 0.273731 -0.231104 0.932665 0.037 Uiso 1 1 calc R U . . .
C14 C 0.36032(13) -0.01940(14) 0.90736(10) 0.0267(3) Uani 1 1 d . . . . .
C15 C 0.80991(13) 0.71299(14) 0.54528(10) 0.0256(3) Uani 1 1 d . . . . .
C16 C 0.66900(14) 0.76257(14) 0.52400(11) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.580197 0.699770 0.570512 0.034 Uiso 1 1 calc R U . . .
C17 C 0.65626(14) 0.89903(15) 0.43799(11) 0.0315(3) Uani 1 1 d . . . . .
H17 H 0.560416 0.928569 0.424325 0.038 Uiso 1 1 calc R U . . .
C18 C 0.78609(15) 0.99383(15) 0.37087(11) 0.0336(3) Uani 1 1 d . . . . .
H18 H 0.777384 1.089453 0.312921 0.040 Uiso 1 1 calc R U . . .
C19 C 0.92621(15) 0.95019(15) 0.38780(11) 0.0320(3) Uani 1 1 d . . . . .
H19 H 1.014019 1.014764 0.341873 0.038 Uiso 1 1 calc R U . . .
C20 C 0.93726(13) 0.80957(14) 0.47349(10) 0.0267(3) Uani 1 1 d . . . . .
C21 C 0.99819(13) 0.53109(14) 0.64071(10) 0.0260(3) Uani 1 1 d . . . . .
C22 C 1.04618(14) 0.39542(15) 0.71505(10) 0.0291(3) Uani 1 1 d . . . . .
H22 H 0.972274 0.318793 0.770230 0.035 Uiso 1 1 calc R U . . .
C23 C 1.19707(15) 0.37176(15) 0.70939(11) 0.0323(3) Uani 1 1 d . . . . .
H23 H 1.226699 0.279294 0.759648 0.039 Uiso 1 1 calc R U . . .
C24 C 1.30670(14) 0.48427(16) 0.62943(12) 0.0340(3) Uani 1 1 d . . . . .
H24 H 1.410786 0.468260 0.626442 0.041 Uiso 1 1 calc R U . . .
C25 C 1.26581(14) 0.61831(15) 0.55473(11) 0.0318(3) Uani 1 1 d . . . . .
H25 H 1.340618 0.694597 0.500444 0.038 Uiso 1 1 calc R U . . .
C26 C 1.11223(14) 0.63951(14) 0.56057(10) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.22991(9) 0.01088(10) 0.98302(7) 0.0289(2) Uani 1 1 d . . . . .
O2 O 1.08204(9) 0.77468(10) 0.48150(7) 0.0291(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.5302(17) . ?
B1 C3 1.5287(18) . ?
B1 C9 1.5285(18) . ?
B2 C2 1.5306(17) . ?
B2 C15 1.5282(18) . ?
B2 C21 1.5287(18) . ?
C1 C2 1.2144(17) . ?
C3 C4 1.4091(17) . ?
C3 C8 1.4005(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3771(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3983(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3759(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3990(17) . ?
C8 O1 1.3758(15) . ?
C9 C10 1.4118(17) . ?
C9 C14 1.4005(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3744(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3991(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3818(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3946(17) . ?
C14 O1 1.3766(14) . ?
C15 C16 1.4122(17) . ?
C15 C20 1.4016(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3766(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.4002(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3767(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3960(17) . ?
C20 O2 1.3718(14) . ?
C21 C22 1.4150(17) . ?
C21 C26 1.4009(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3744(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3970(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.3797(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3960(17) . ?
C26 O2 1.3746(14) . ?

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 B1 C1 124.69(11) . . ?
C9 B1 C1 119.56(11) . . ?
C9 B1 C3 115.52(11) . . ?
C15 B2 C2 123.16(11) . . ?
C15 B2 C21 115.50(10) . . ?
C21 B2 C2 121.34(11) . . ?
C2 C1 B1 172.17(12) . . ?
C1 C2 B2 177.10(13) . . ?
C4 C3 B1 125.11(11) . . ?
C8 C3 B1 118.11(11) . . ?
C8 C3 C4 116.69(11) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.04(11) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.31(12) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.88(12) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.91(11) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 122.14(12) . . ?
O1 C8 C3 123.33(11) . . ?
O1 C8 C7 114.51(10) . . ?
C10 C9 B1 124.29(11) . . ?
C14 C9 B1 118.72(11) . . ?
C14 C9 C10 116.98(11) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.60(12) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.64(12) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.80(12) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.72(12) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 122.26(11) . . ?
O1 C14 C9 122.70(11) . . ?
O1 C14 C13 115.04(10) . . ?
C16 C15 B2 125.28(11) . . ?
C20 C15 B2 118.21(11) . . ?
C20 C15 C16 116.52(11) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.08(11) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.28(12) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.83(12) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.97(11) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C15 122.28(11) . . ?
O2 C20 C15 123.17(11) . . ?
O2 C20 C19 114.56(10) . . ?
C22 C21 B2 124.79(11) . . ?
C26 C21 B2 118.53(11) . . ?
C26 C21 C22 116.66(11) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.63(12) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.72(12) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.88(12) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.63(12) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C21 122.46(11) . . ?
O2 C26 C21 122.79(11) . . ?
O2 C26 C25 114.75(10) . . ?
C8 O1 C14 121.49(9) . . ?
C20 O2 C26 121.68(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
B1 C3 C4 C5 175.40(11) . . . . ?
B1 C3 C8 C7 -174.89(11) . . . . ?
B1 C3 C8 O1 3.40(17) . . . . ?
B1 C9 C10 C11 -179.70(11) . . . . ?
B1 C9 C14 C13 179.97(11) . . . . ?
B1 C9 C14 O1 1.03(17) . . . . ?
B2 C15 C16 C17 179.17(11) . . . . ?
B2 C15 C20 C19 -177.57(11) . . . . ?
B2 C15 C20 O2 2.23(17) . . . . ?
B2 C21 C22 C23 178.70(12) . . . . ?
B2 C21 C26 C25 -179.70(11) . . . . ?
B2 C21 C26 O2 0.16(17) . . . . ?
C1 B1 C3 C4 -5.82(19) . . . . ?
C1 B1 C3 C8 170.58(11) . . . . ?
C1 B1 C9 C10 6.99(18) . . . . ?
C1 B1 C9 C14 -172.98(11) . . . . ?
C2 B2 C15 C16 -3.67(19) . . . . ?
C2 B2 C15 C20 175.96(11) . . . . ?
C2 B2 C21 C22 4.66(18) . . . . ?
C2 B2 C21 C26 -177.09(11) . . . . ?
C3 B1 C9 C10 -178.35(11) . . . . ?
C3 B1 C9 C14 1.68(16) . . . . ?
C3 C4 C5 C6 -0.26(19) . . . . ?
C3 C8 O1 C14 -0.63(17) . . . . ?
C4 C3 C8 C7 1.81(17) . . . . ?
C4 C3 C8 O1 -179.89(10) . . . . ?
C4 C5 C6 C7 0.88(19) . . . . ?
C5 C6 C7 C8 -0.15(19) . . . . ?
C6 C7 C8 C3 -1.25(18) . . . . ?
C6 C7 C8 O1 -179.68(10) . . . . ?
C7 C8 O1 C14 177.78(10) . . . . ?
C8 C3 C4 C5 -1.05(17) . . . . ?
C9 B1 C3 C4 179.84(11) . . . . ?
C9 B1 C3 C8 -3.76(16) . . . . ?
C9 C10 C11 C12 -0.07(18) . . . . ?
C9 C14 O1 C8 -1.74(17) . . . . ?
C10 C9 C14 C13 0.00(17) . . . . ?
C10 C9 C14 O1 -178.94(10) . . . . ?
C10 C11 C12 C13 -0.40(18) . . . . ?
C11 C12 C13 C14 0.66(18) . . . . ?
C12 C13 C14 C9 -0.46(18) . . . . ?
C12 C13 C14 O1 178.56(10) . . . . ?
C13 C14 O1 C8 179.25(10) . . . . ?
C14 C9 C10 C11 0.27(17) . . . . ?
C15 B2 C21 C22 -175.39(11) . . . . ?
C15 B2 C21 C26 2.85(16) . . . . ?
C15 C16 C17 C18 -1.41(19) . . . . ?
C15 C20 O2 C26 0.98(17) . . . . ?
C16 C15 C20 C19 2.09(17) . . . . ?
C16 C15 C20 O2 -178.11(11) . . . . ?
C16 C17 C18 C19 1.75(19) . . . . ?
C17 C18 C19 C20 -0.18(19) . . . . ?
C18 C19 C20 C15 -1.80(19) . . . . ?
C18 C19 C20 O2 178.39(11) . . . . ?
C19 C20 O2 C26 -179.21(10) . . . . ?
C20 C15 C16 C17 -0.47(18) . . . . ?
C21 B2 C15 C16 176.40(11) . . . . ?
C21 B2 C15 C20 -3.97(16) . . . . ?
C21 C22 C23 C24 0.63(19) . . . . ?
C21 C26 O2 C20 -2.26(17) . . . . ?
C22 C21 C26 C25 -1.31(18) . . . . ?
C22 C21 C26 O2 178.55(10) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C23 C24 C25 C26 0.00(19) . . . . ?
C24 C25 C26 C21 1.11(19) . . . . ?
C24 C25 C26 O2 -178.76(11) . . . . ?
C25 C26 O2 C20 177.61(10) . . . . ?
C26 C21 C22 C23 0.42(18) . . . . ?


_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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.879
####################################################################### 
# 
# 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_tkd-01-40
_database_code_depnum_ccdc_archive 'CCDC 2154678'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 B2 Co2 O8'
_chemical_formula_sum            'C32 H16 B2 Co2 O8'
_chemical_formula_weight         667.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co2 B2 C32 H16 O8 '
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2258(4)
_cell_length_b                   12.6088(4)
_cell_length_c                   12.6939(4)
_cell_angle_alpha                99.675(3)
_cell_angle_beta                 92.194(3)
_cell_angle_gamma                102.399(3)
_cell_volume                     1417.43(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6860
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.0350
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.459
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -15.00   0.50    0.05    --  -46.20  71.00 175.00  100
  2  ω    -12.00  13.00   0.50    0.05    --  -46.20  71.00 175.00   50
  3  ω    -64.00 -38.00   0.50    0.20    -- -102.00  71.00 175.00   52
  4  ω   -108.00 -61.00   0.50    0.20    -- -102.00 109.00 115.69   94
  5  ω   -104.00 -50.00   0.50    0.20    -- -102.00  77.00   0.00  108
  6  ω    -61.00 -29.00   0.50    0.20    -- -102.00 110.00 -37.04   64
  7  ω    -54.00 -29.00   0.50    0.20    -- -102.00 125.00 -30.00   50
  8  ω    -69.00 -44.00   0.50    0.20    -- -102.00  61.00 -60.00   50
  9  ω   -110.00 -82.00   0.50    0.20    -- -102.00 125.00-180.00   56
 10  ω   -112.00 -59.00   0.50    0.20    -- -102.00 125.00-150.00  106
 11  ω   -108.00 -77.00   0.50    0.20    -- -102.00 110.00 -37.04   62
 12  ω   -109.00 -63.00   0.50    0.20    -- -102.00 125.00 -30.00   92
 13  ω   -173.00 -90.00   0.50    0.20    -- -102.00 -45.00 -90.00  166
 14  ω   -117.00 -29.00   0.50    0.05    --  -46.20 -71.00  44.00  176
 15  ω    -27.00  27.00   0.50    0.05    --   46.20 -19.00  60.00  108
 16  ω    -19.00  45.00   0.50    0.05    --   46.20 -71.00  44.00  128
 17  ω     22.00  58.00   0.50    0.05    --   46.20-125.00  60.00   72
 18  ω     41.00  90.00   0.50    0.20    --  104.61 -71.00  44.00   98
 19  ω     54.00  87.00   0.50    0.20    --  104.61 -94.00 120.00   66
 20  ω     55.00 105.00   0.50    0.20    --  104.61 -94.00 150.00  100
 21  ω     81.00 107.00   0.50    0.20    --  104.61-125.00  30.00   52
 22  ω     73.00 107.00   0.50    0.20    --  104.61 -77.00 -60.00   68
 23  ω     93.00 137.00   0.50    0.20    --  104.61  15.00-150.00   88
 24  ω     95.00 155.00   0.50    0.20    --  104.61  45.00-150.00  120
 25  ω     96.00 175.00   0.50    0.20    --  104.61  45.00  90.00  158
 26  ω     94.00 167.00   0.50    0.20    --  104.61  45.00 120.00  146
 27  ω     86.00 168.00   0.50    0.20    --  104.61  71.00 175.00  164
 28  ω     38.00  64.00   0.50    0.20    --  104.61 -77.00 -60.00   52
 29  ω     32.00  57.00   0.50    0.20    --  104.61 -61.00 -90.00   50
 30  ω     33.00  69.00   0.50    0.20    --  104.61 -61.00-150.00   72
 31  ω     44.00  69.00   0.50    0.20    --  104.61 -61.00-180.00   50
 32  ω     20.00  88.00   0.50    0.05    --   46.20-125.00 -90.00  136
 33  ω     33.00  62.00   0.50    0.20    --  104.61-125.00  30.00   58
 34  ω     37.00 100.00   0.50    0.20    --  104.61 -94.00  60.00  126
 35  ω     32.00  73.00   0.50    0.20    --  104.61 -61.00 120.00   82
 36  ω     42.00 111.00   0.50    0.05    --   46.20  71.00 175.00  138
 37  ω   -157.00-106.00   0.50    0.20    -- -102.00 -71.00  44.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0604655000
_diffrn_orient_matrix_UB_12      0.1118051000
_diffrn_orient_matrix_UB_13      -0.0341889000
_diffrn_orient_matrix_UB_21      0.1233190000
_diffrn_orient_matrix_UB_22      0.0291603000
_diffrn_orient_matrix_UB_23      0.0922080000
_diffrn_orient_matrix_UB_31      0.1026817000
_diffrn_orient_matrix_UB_32      -0.0531684000
_diffrn_orient_matrix_UB_33      -0.0746772000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4795
_reflns_number_total             5686
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+2.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C17(H17), C7(H7), C13(H13), C10(H10), C5(H5), C25(H25),
 C12(H12), C18(H18), C4(H4), C6(H6), C24(H24), C23(H23), C22(H22), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.49089(7) 0.71667(5) 0.16861(5) 0.0225(2) Uani 1 1 d . . . . .
Co2 Co 0.44539(7) 0.89031(5) 0.26789(5) 0.0229(2) Uani 1 1 d . . . . .
O2 O 0.3904(4) 0.7617(3) 0.6475(2) 0.0288(7) Uani 1 1 d . . . . .
O5 O 0.4950(4) 0.7621(3) -0.0540(3) 0.0347(8) Uani 1 1 d . . . . .
O1 O -0.1419(4) 0.6123(3) 0.0246(2) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.4313(4) 0.4746(3) 0.1356(3) 0.0355(8) Uani 1 1 d . . . . .
O8 O 0.5743(4) 1.0174(3) 0.1073(3) 0.0382(8) Uani 1 1 d . . . . .
O7 O 0.6749(4) 0.9562(3) 0.4514(3) 0.0380(8) Uani 1 1 d . . . . .
O4 O 0.8077(4) 0.7797(3) 0.2499(3) 0.0385(8) Uani 1 1 d . . . . .
O6 O 0.2209(5) 1.0204(4) 0.3162(3) 0.0461(9) Uani 1 1 d . . . . .
C15 C 0.2507(5) 0.7676(3) 0.4830(3) 0.0245(9) Uani 1 1 d . . . . .
C1 C 0.2953(5) 0.7482(3) 0.2093(3) 0.0232(8) Uani 1 1 d . . . . .
C20 C 0.2690(5) 0.7823(4) 0.5946(3) 0.0244(8) Uani 1 1 d . . . . .
C26 C 0.4892(5) 0.7110(4) 0.5935(3) 0.0258(9) Uani 1 1 d . . . . .
C2 C 0.3724(5) 0.7371(3) 0.2963(3) 0.0228(8) Uani 1 1 d . . . . .
C16 C 0.1203(5) 0.7913(4) 0.4409(4) 0.0271(9) Uani 1 1 d . . . . .
H16 H 0.102294 0.781658 0.365318 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0406(5) 0.5986(4) 0.1624(3) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.4899(5) 0.6907(4) 0.4813(3) 0.0256(9) Uani 1 1 d . . . . .
C9 C 0.0841(5) 0.7590(4) 0.0553(3) 0.0245(9) Uani 1 1 d . . . . .
C19 C 0.1690(6) 0.8211(4) 0.6613(4) 0.0305(10) Uani 1 1 d . . . . .
H19 H 0.186867 0.832038 0.736934 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0565(5) 0.7083(4) 0.0035(3) 0.0264(9) Uani 1 1 d . . . . .
C31 C 0.5889(5) 0.9337(4) 0.3811(4) 0.0275(9) Uani 1 1 d . . . . .
C29 C 0.4938(5) 0.7441(4) 0.0302(4) 0.0280(9) Uani 1 1 d . . . . .
C8 C -0.0969(5) 0.5611(4) 0.1036(4) 0.0273(9) Uani 1 1 d . . . . .
C17 C 0.0179(5) 0.8278(4) 0.5052(4) 0.0324(10) Uani 1 1 d . . . . .
H17 H -0.069602 0.842097 0.474155 0.039 Uiso 1 1 calc R U . . .
C7 C -0.2033(5) 0.4684(4) 0.1191(4) 0.0313(10) Uani 1 1 d . . . . .
H7 H -0.294314 0.444598 0.075509 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1238(5) 0.7518(4) -0.0740(4) 0.0313(10) Uani 1 1 d . . . . .
H13 H -0.219028 0.714551 -0.107763 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3085(6) 0.9709(4) 0.3022(4) 0.0322(10) Uani 1 1 d . . . . .
C10 C 0.1556(5) 0.8582(4) 0.0232(3) 0.0280(9) Uani 1 1 d . . . . .
H10 H 0.251911 0.895142 0.055267 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0373(5) 0.4470(4) 0.2611(4) 0.0318(10) Uani 1 1 d . . . . .
H5 H -0.016560 0.408398 0.315970 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5929(6) 0.6808(4) 0.6597(4) 0.0343(10) Uani 1 1 d . . . . .
H25 H 0.592056 0.697263 0.735466 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0509(6) 0.8493(4) -0.1010(4) 0.0328(10) Uani 1 1 d . . . . .
H12 H -0.096567 0.880656 -0.152662 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0434(6) 0.8437(4) 0.6164(4) 0.0350(11) Uani 1 1 d . . . . .
H18 H -0.026143 0.870227 0.661207 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5233(5) 0.9659(4) 0.1684(4) 0.0300(10) Uani 1 1 d . . . . .
C4 C 0.0656(5) 0.5369(4) 0.2422(4) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.157767 0.558698 0.284627 0.035 Uiso 1 1 calc R U . . .
C6 C -0.1734(5) 0.4128(4) 0.1983(4) 0.0329(10) Uani 1 1 d . . . . .
H6 H -0.245151 0.350750 0.210778 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6948(5) 0.6275(5) 0.6136(4) 0.0355(11) Uani 1 1 d . . . . .
H24 H 0.764863 0.606355 0.658001 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4552(5) 0.5686(4) 0.1464(4) 0.0296(10) Uani 1 1 d . . . . .
C23 C 0.6981(5) 0.6036(4) 0.5028(4) 0.0340(10) Uani 1 1 d . . . . .
H23 H 0.769415 0.566005 0.471814 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5975(5) 0.6346(4) 0.4384(4) 0.0288(9) Uani 1 1 d . . . . .
H22 H 0.600345 0.617942 0.362768 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0909(5) 0.9026(4) -0.0523(4) 0.0304(10) Uani 1 1 d . . . . .
H11 H 0.142000 0.969454 -0.071710 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6861(6) 0.7532(4) 0.2196(3) 0.0294(10) Uani 1 1 d . . . . .
B2 B 0.3727(5) 0.7291(4) 0.4165(4) 0.0224(9) Uani 1 1 d . . . . .
B1 B 0.1460(5) 0.7051(4) 0.1416(4) 0.0237(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.4628(9) . ?
Co1 C1 1.998(4) . ?
Co1 C2 2.000(4) . ?
Co1 C29 1.847(5) . ?
Co1 C27 1.796(5) . ?
Co1 C28 1.825(5) . ?
Co2 C1 2.022(4) . ?
Co2 C2 2.002(4) . ?
Co2 C31 1.843(5) . ?
Co2 C30 1.806(5) . ?
Co2 C32 1.789(5) . ?
O2 C20 1.377(5) . ?
O2 C26 1.364(6) . ?
O5 C29 1.130(6) . ?
O1 C14 1.368(6) . ?
O1 C8 1.377(6) . ?
O3 C27 1.142(6) . ?
O8 C32 1.145(6) . ?
O7 C31 1.127(6) . ?
O4 C28 1.131(6) . ?
O6 C30 1.125(6) . ?
C15 C20 1.397(6) . ?
C15 C16 1.407(6) . ?
C15 B2 1.544(6) . ?
C1 C2 1.333(6) . ?
C1 B1 1.537(6) . ?
C20 C19 1.387(6) . ?
C26 C21 1.404(6) . ?
C26 C25 1.403(6) . ?
C2 B2 1.547(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(6) . ?
C3 C8 1.393(6) . ?
C3 C4 1.418(6) . ?
C3 B1 1.547(7) . ?
C21 C22 1.412(6) . ?
C21 B2 1.540(6) . ?
C9 C14 1.400(6) . ?
C9 C10 1.415(6) . ?
C9 B1 1.536(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(7) . ?
C14 C13 1.391(6) . ?
C8 C7 1.403(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.373(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(7) . ?
C5 C6 1.405(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.364(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.403(7) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.392(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.375(7) . ?
C22 H22 0.9500 . ?
C11 H11 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 Co1 Co2 52.67(12) . . ?
C1 Co1 C2 38.96(17) . . ?
C2 Co1 Co2 52.04(12) . . ?
C29 Co1 Co2 101.48(14) . . ?
C29 Co1 C1 101.28(19) . . ?
C29 Co1 C2 139.28(19) . . ?
C27 Co1 Co2 149.41(15) . . ?
C27 Co1 C1 103.21(19) . . ?
C27 Co1 C2 97.51(19) . . ?
C27 Co1 C29 101.8(2) . . ?
C27 Co1 C28 101.1(2) . . ?
C28 Co1 Co2 91.89(14) . . ?
C28 Co1 C1 139.73(18) . . ?
C28 Co1 C2 106.39(18) . . ?
C28 Co1 C29 104.6(2) . . ?
C1 Co2 Co1 51.77(12) . . ?
C2 Co2 Co1 52.00(12) . . ?
C2 Co2 C1 38.69(17) . . ?
C31 Co2 Co1 105.26(14) . . ?
C31 Co2 C1 134.13(19) . . ?
C31 Co2 C2 95.44(18) . . ?
C30 Co2 Co1 145.85(16) . . ?
C30 Co2 C1 95.3(2) . . ?
C30 Co2 C2 109.8(2) . . ?
C30 Co2 C31 105.1(2) . . ?
C32 Co2 Co1 91.96(14) . . ?
C32 Co2 C1 114.72(18) . . ?
C32 Co2 C2 142.85(18) . . ?
C32 Co2 C31 103.8(2) . . ?
C32 Co2 C30 95.6(2) . . ?
C26 O2 C20 121.4(3) . . ?
C14 O1 C8 121.3(4) . . ?
C20 C15 C16 115.7(4) . . ?
C20 C15 B2 118.7(4) . . ?
C16 C15 B2 125.6(4) . . ?
Co1 C1 Co2 75.57(15) . . ?
C2 C1 Co1 70.6(3) . . ?
C2 C1 Co2 69.8(2) . . ?
C2 C1 B1 143.6(4) . . ?
B1 C1 Co1 126.0(3) . . ?
B1 C1 Co2 141.1(3) . . ?
O2 C20 C15 122.5(4) . . ?
O2 C20 C19 114.5(4) . . ?
C19 C20 C15 123.0(4) . . ?
O2 C26 C21 123.8(4) . . ?
O2 C26 C25 114.3(4) . . ?
C25 C26 C21 122.0(4) . . ?
Co1 C2 Co2 75.96(15) . . ?
C1 C2 Co1 70.4(2) . . ?
C1 C2 Co2 71.5(3) . . ?
C1 C2 B2 147.0(4) . . ?
B2 C2 Co1 142.2(3) . . ?
B2 C2 Co2 114.2(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C8 C3 C4 114.9(4) . . ?
C8 C3 B1 119.0(4) . . ?
C4 C3 B1 126.0(4) . . ?
C26 C21 C22 116.4(4) . . ?
C26 C21 B2 117.6(4) . . ?
C22 C21 B2 126.0(4) . . ?
C14 C9 C10 115.7(4) . . ?
C14 C9 B1 118.5(4) . . ?
C10 C9 B1 125.8(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
O1 C14 C9 123.7(4) . . ?
O1 C14 C13 113.4(4) . . ?
C13 C14 C9 122.9(4) . . ?
O7 C31 Co2 177.3(4) . . ?
O5 C29 Co1 179.1(4) . . ?
O1 C8 C3 123.0(4) . . ?
O1 C8 C7 113.4(4) . . ?
C3 C8 C7 123.7(4) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
O6 C30 Co2 175.3(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O8 C32 Co2 177.7(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(4) . . ?
C5 C4 H4 118.5 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C25 C24 H24 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
O3 C27 Co1 177.8(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
O4 C28 Co1 177.3(4) . . ?
C15 B2 C2 119.2(4) . . ?
C21 B2 C15 114.5(4) . . ?
C21 B2 C2 126.2(4) . . ?
C1 B1 C3 118.8(4) . . ?
C9 B1 C1 126.8(4) . . ?
C9 B1 C3 114.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C1 C2 Co2 81.24(12) . . . . ?
Co1 C1 C2 B2 -172.6(7) . . . . ?
Co1 C1 B1 C3 94.8(4) . . . . ?
Co1 C1 B1 C9 -87.5(5) . . . . ?
Co1 C2 B2 C15 174.0(4) . . . . ?
Co1 C2 B2 C21 -2.7(8) . . . . ?
Co2 C1 C2 Co1 -81.24(12) . . . . ?
Co2 C1 C2 B2 106.2(7) . . . . ?
Co2 C1 B1 C3 -151.1(4) . . . . ?
Co2 C1 B1 C9 26.6(7) . . . . ?
Co2 C2 B2 C15 75.6(4) . . . . ?
Co2 C2 B2 C21 -101.1(4) . . . . ?
O2 C20 C19 C18 -179.7(4) . . . . ?
O2 C26 C21 C22 -178.4(4) . . . . ?
O2 C26 C21 B2 0.5(6) . . . . ?
O2 C26 C25 C24 178.7(4) . . . . ?
O1 C14 C13 C12 178.7(4) . . . . ?
O1 C8 C7 C6 -177.7(4) . . . . ?
C15 C20 C19 C18 1.9(7) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C1 C2 B2 C15 -17.5(9) . . . . ?
C1 C2 B2 C21 165.8(6) . . . . ?
C20 O2 C26 C21 9.9(6) . . . . ?
C20 O2 C26 C25 -170.6(4) . . . . ?
C20 C15 C16 C17 0.8(7) . . . . ?
C20 C15 B2 C2 -166.6(4) . . . . ?
C20 C15 B2 C21 10.5(6) . . . . ?
C20 C19 C18 C17 -0.2(8) . . . . ?
C26 O2 C20 C15 -9.5(6) . . . . ?
C26 O2 C20 C19 172.1(4) . . . . ?
C26 C21 C22 C23 -1.3(7) . . . . ?
C26 C21 B2 C15 -10.1(6) . . . . ?
C26 C21 B2 C2 166.7(4) . . . . ?
C26 C25 C24 C23 0.5(8) . . . . ?
C2 C1 B1 C3 -12.3(8) . . . . ?
C2 C1 B1 C9 165.4(5) . . . . ?
C16 C15 C20 O2 179.5(4) . . . . ?
C16 C15 C20 C19 -2.1(6) . . . . ?
C16 C15 B2 C2 12.6(7) . . . . ?
C16 C15 B2 C21 -170.3(4) . . . . ?
C16 C17 C18 C19 -1.1(8) . . . . ?
C3 C8 C7 C6 1.9(7) . . . . ?
C21 C26 C25 C24 -1.8(7) . . . . ?
C9 C14 C13 C12 -0.6(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C14 O1 C8 C3 -4.0(6) . . . . ?
C14 O1 C8 C7 175.5(4) . . . . ?
C14 C9 C10 C11 0.9(6) . . . . ?
C14 C9 B1 C1 -178.6(4) . . . . ?
C14 C9 B1 C3 -0.8(5) . . . . ?
C14 C13 C12 C11 1.3(7) . . . . ?
C8 O1 C14 C9 3.2(6) . . . . ?
C8 O1 C14 C13 -176.1(4) . . . . ?
C8 C3 C4 C5 -0.2(6) . . . . ?
C8 C3 B1 C1 178.0(4) . . . . ?
C8 C3 B1 C9 0.1(6) . . . . ?
C8 C7 C6 C5 -1.3(7) . . . . ?
C13 C12 C11 C10 -0.9(7) . . . . ?
C10 C9 C14 O1 -179.7(4) . . . . ?
C10 C9 C14 C13 -0.5(6) . . . . ?
C10 C9 B1 C1 0.3(7) . . . . ?
C10 C9 B1 C3 178.0(4) . . . . ?
C25 C26 C21 C22 2.2(7) . . . . ?
C25 C26 C21 B2 -179.0(4) . . . . ?
C25 C24 C23 C22 0.4(8) . . . . ?
C4 C3 C8 O1 178.4(4) . . . . ?
C4 C3 C8 C7 -1.1(6) . . . . ?
C4 C3 B1 C1 2.4(6) . . . . ?
C4 C3 B1 C9 -175.6(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C6 C5 C4 C3 0.8(7) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C22 C21 B2 C15 168.6(4) . . . . ?
C22 C21 B2 C2 -14.5(7) . . . . ?
B2 C15 C20 O2 -1.2(6) . . . . ?
B2 C15 C20 C19 177.2(4) . . . . ?
B2 C15 C16 C17 -178.4(4) . . . . ?
B2 C21 C22 C23 179.9(4) . . . . ?
B1 C1 C2 Co1 125.0(6) . . . . ?
B1 C1 C2 Co2 -153.8(6) . . . . ?
B1 C1 C2 B2 -47.6(11) . . . . ?
B1 C3 C8 O1 2.3(6) . . . . ?
B1 C3 C8 C7 -177.2(4) . . . . ?
B1 C3 C4 C5 175.6(4) . . . . ?
B1 C9 C14 O1 -0.8(6) . . . . ?
B1 C9 C14 C13 178.5(4) . . . . ?
B1 C9 C10 C11 -178.0(4) . . . . ?


_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 3.142
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# 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_tsuka1
_database_code_depnum_ccdc_archive 'CCDC 2154679'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Shoji'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 B3 Cl O2, C H Cl3'
_chemical_formula_sum            'C39 H25 B3 Cl4 O2'
_chemical_formula_weight         699.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H24B3O2
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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1220(6)
_cell_length_b                   9.1966(4)
_cell_length_c                   21.6026(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.556(4)
_cell_angle_gamma                90
_cell_volume                     3224.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0540
_cell_measurement_theta_min      4.2980
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         4.310
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -24.00   0.50    9.88    --  -46.45  -5.00  82.00  178
  2  ω    -28.00  -3.00   0.50    9.88    --  -46.45   5.00-101.00   50
  3  ω    -33.00   0.00   0.50    9.88    --  -46.45  37.00-120.00   66
  4  ω    -68.00 -37.00   0.50   39.52    -- -102.00  61.00-150.00   62
  5  ω   -112.00 -75.00   0.50   39.52    -- -102.00 125.00-150.00   74
  6  ω   -153.00 -88.00   0.50   39.52    -- -102.00  -5.00  82.00  130
  7  ω    -80.00 -30.00   0.50   39.52    -- -102.00 125.00 120.00  100
  8  ω     20.00 119.00   0.50    9.88    --   46.45   5.00-101.00  198
  9  ω     64.00 157.00   0.50   39.52    --  104.61   5.00-101.00  186
 10  ω     76.00 108.00   0.50   39.52    --  104.61 -77.00-120.00   64
 11  ω     57.00 107.00   0.50   39.52    --  104.61 -77.00 -30.00  100
 12  ω     37.00  68.00   0.50   39.52    --  104.61 -77.00-120.00   62
 13  ω     32.00  73.00   0.50   39.52    --  104.61 -61.00 -90.00   82
 14  ω     35.00  98.00   0.50   39.52    --  104.61 -94.00-120.00  126
 15  ω     34.00  62.00   0.50   39.52    --  104.61 -61.00-180.00   56
 16  ω     37.00  68.00   0.50   39.52    --  104.61 -61.00-120.00   62
 17  ω     21.00  94.00   0.50    9.88    --   46.45-125.00 -60.00  146
 18  ω    -19.00   6.00   0.50    9.88    --   46.45  -5.00  82.00   50
 19  ω     80.00 107.00   0.50   39.52    --  104.61 125.00  90.00   54
 20  ω    120.00 170.00   0.50   39.52    --  104.61 125.00  90.00  100
 21  ω   -103.00 -74.00   0.50   39.52    -- -102.00-125.00-150.00   58
 22  ω   -163.00-126.00   0.50   39.52    -- -102.00-125.00-150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0888418000
_diffrn_orient_matrix_UB_12      -0.0120988000
_diffrn_orient_matrix_UB_13      0.0467717000
_diffrn_orient_matrix_UB_21      -0.0325910000
_diffrn_orient_matrix_UB_22      0.0014758000
_diffrn_orient_matrix_UB_23      0.0587891000
_diffrn_orient_matrix_UB_31      -0.0069311000
_diffrn_orient_matrix_UB_32      -0.1671201000
_diffrn_orient_matrix_UB_33      -0.0029852000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5162
_reflns_number_total             6416
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00058(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+1.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C37(H37), C19(H19), C16(H16), C34(H34), C24(H24), C25(H25), C4(H4),
 C18(H18), C17(H17), C28(H28), C23(H23), C6(H6), C5(H5), C7(H7), C36(H36),
 C31(H31), C10(H10), C13(H13), C30(H30), C35(H35), C12(H12), C11(H11), C29(H29)
;
_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 0.79479(4) 0.87117(7) 0.44961(3) 0.02842(19) Uani 1 1 d . . . . .
Cl3 Cl 0.56570(5) 0.91352(9) 0.68915(4) 0.0387(2) Uani 1 1 d . . . . .
Cl2 Cl 0.47835(5) 1.17480(10) 0.70368(4) 0.0450(2) Uani 1 1 d . . . . .
Cl4 Cl 0.39731(5) 0.95960(11) 0.60690(4) 0.0495(2) Uani 1 1 d . . . . .
O2 O 0.71389(12) 0.4219(2) 0.71163(9) 0.0263(4) Uani 1 1 d . . . . .
O1 O 0.60027(12) 0.4856(2) 0.39117(9) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.76071(17) 0.3906(3) 0.61684(13) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.74819(17) 0.5180(3) 0.44231(12) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.80590(17) 0.6378(3) 0.56233(12) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.77504(17) 0.6356(3) 0.67850(13) 0.0253(6) Uani 1 1 d . . . . .
C33 C 1.00132(16) 0.8298(3) 0.65306(12) 0.0236(5) Uani 1 1 d . . . . .
C27 C 0.93171(17) 0.9832(3) 0.55402(13) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.58128(18) 0.5776(3) 0.43446(13) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.73962(17) 0.5644(3) 0.72002(13) 0.0249(5) Uani 1 1 d . . . . .
C38 C 0.94721(17) 0.7112(3) 0.62991(12) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.87427(17) 0.7228(3) 0.57069(12) 0.0240(5) Uani 1 1 d . . . . .
C22 C 0.79654(17) 0.7828(3) 0.69392(13) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.819322 0.835826 0.667259 0.032 Uiso 1 1 calc R U . . .
C20 C 0.72487(17) 0.3384(3) 0.66280(13) 0.0241(5) Uani 1 1 d . . . . .
C37 C 0.96507(17) 0.5780(3) 0.66287(13) 0.0260(6) Uani 1 1 d . . . . .
H37 H 0.932208 0.497838 0.645714 0.031 Uiso 1 1 calc R U . . .
C19 C 0.69702(18) 0.1960(3) 0.66236(13) 0.0288(6) Uani 1 1 d . . . . .
H19 H 0.673348 0.165326 0.693365 0.035 Uiso 1 1 calc R U . . .
C16 C 0.76892(17) 0.2884(3) 0.57065(13) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.793347 0.317544 0.539899 0.032 Uiso 1 1 calc R U . . .
C9 C 0.64230(17) 0.6441(3) 0.48680(13) 0.0253(6) Uani 1 1 d . . . . .
C8 C 0.68009(18) 0.4575(3) 0.39443(13) 0.0260(6) Uani 1 1 d . . . . .
C34 C 1.06668(17) 0.8112(3) 0.71160(13) 0.0268(6) Uani 1 1 d . . . . .
H34 H 1.101832 0.888949 0.728150 0.032 Uiso 1 1 calc R U . . .
C32 C 0.99027(17) 0.9700(3) 0.61687(13) 0.0257(6) Uani 1 1 d . . . . .
C24 C 0.74925(18) 0.7734(3) 0.78756(13) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.741050 0.819348 0.823359 0.033 Uiso 1 1 calc R U . . .
C25 C 0.72651(18) 0.6305(3) 0.77422(13) 0.0288(6) Uani 1 1 d . . . . .
H25 H 0.702888 0.578692 0.800711 0.035 Uiso 1 1 calc R U . . .
C4 C 0.82634(18) 0.4812(3) 0.43817(13) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.872894 0.520791 0.468493 0.032 Uiso 1 1 calc R U . . .
C18 C 0.70503(18) 0.1010(3) 0.61536(14) 0.0286(6) Uani 1 1 d . . . . .
H18 H 0.685760 0.006159 0.614150 0.034 Uiso 1 1 calc R U . . .
C17 C 0.74204(18) 0.1466(3) 0.56940(14) 0.0290(6) Uani 1 1 d . . . . .
H17 H 0.748439 0.081861 0.538303 0.035 Uiso 1 1 calc R U . . .
C28 C 0.92587(18) 1.1143(3) 0.51940(14) 0.0284(6) Uani 1 1 d . . . . .
H28 H 0.887185 1.122821 0.478094 0.034 Uiso 1 1 calc R U . . .
C23 C 0.78474(18) 0.8498(3) 0.74719(13) 0.0278(6) Uani 1 1 d . . . . .
H23 H 0.800421 0.946281 0.756422 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7662(2) 0.3279(3) 0.34534(13) 0.0309(6) Uani 1 1 d . . . . .
H6 H 0.772352 0.263809 0.313910 0.037 Uiso 1 1 calc R U . . .
C5 C 0.83663(19) 0.3887(3) 0.39100(13) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.889015 0.367047 0.389420 0.035 Uiso 1 1 calc R U . . .
C7 C 0.68876(19) 0.3618(3) 0.34655(14) 0.0310(6) Uani 1 1 d . . . . .
H7 H 0.642539 0.321849 0.315972 0.037 Uiso 1 1 calc R U . . .
C36 C 1.03015(18) 0.5619(3) 0.72021(13) 0.0286(6) Uani 1 1 d . . . . .
H36 H 1.040145 0.472791 0.741621 0.034 Uiso 1 1 calc R U . . .
C31 C 1.04023(18) 1.0910(3) 0.64313(14) 0.0292(6) Uani 1 1 d . . . . .
H31 H 1.078956 1.084490 0.684505 0.035 Uiso 1 1 calc R U . . .
C10 C 0.61233(19) 0.7317(3) 0.52809(14) 0.0304(6) Uani 1 1 d . . . . .
H10 H 0.650094 0.778006 0.563289 0.036 Uiso 1 1 calc R U . . .
C13 C 0.49711(19) 0.5951(3) 0.42378(14) 0.0312(6) Uani 1 1 d . . . . .
H13 H 0.458744 0.549211 0.388795 0.037 Uiso 1 1 calc R U . . .
C30 C 1.03254(18) 1.2197(3) 0.60819(15) 0.0309(6) Uani 1 1 d . . . . .
H30 H 1.065150 1.299179 0.626835 0.037 Uiso 1 1 calc R U . . .
C35 C 1.08031(18) 0.6809(3) 0.74530(13) 0.0296(6) Uani 1 1 d . . . . .
H35 H 1.122907 0.672962 0.784637 0.036 Uiso 1 1 calc R U . . .
C12 C 0.47168(19) 0.6813(3) 0.46585(14) 0.0326(6) Uani 1 1 d . . . . .
H12 H 0.415735 0.693478 0.459479 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5300(2) 0.7511(3) 0.51840(15) 0.0338(6) Uani 1 1 d . . . . .
H11 H 0.512775 0.810254 0.546470 0.041 Uiso 1 1 calc R U . . .
C29 C 0.97669(18) 1.2311(3) 0.54570(15) 0.0304(6) Uani 1 1 d . . . . .
H29 H 0.973422 1.316227 0.521752 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4913(2) 1.0444(4) 0.64808(15) 0.0354(7) Uani 1 1 d . . . . .
H39 H 0.511108 1.093987 0.615796 0.043 Uiso 1 1 calc R U . . .
B1 B 0.7333(2) 0.6133(3) 0.49638(14) 0.0245(6) Uani 1 1 d . . . . .
B2 B 0.78579(19) 0.5523(3) 0.61931(14) 0.0238(6) Uani 1 1 d . . . . .
B3 B 0.8727(2) 0.8550(3) 0.52623(15) 0.0255(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B3 1.770(3) . ?
Cl3 C39 1.772(3) . ?
Cl2 C39 1.761(3) . ?
Cl4 C39 1.754(3) . ?
O2 C26 1.376(3) . ?
O2 C20 1.365(3) . ?
O1 C14 1.374(3) . ?
O1 C8 1.371(3) . ?
C15 C20 1.407(4) . ?
C15 C16 1.410(4) . ?
C15 B2 1.544(4) . ?
C3 C8 1.404(4) . ?
C3 C4 1.411(4) . ?
C3 B1 1.545(4) . ?
C1 C2 1.371(4) . ?
C1 B1 1.581(4) . ?
C1 B2 1.588(4) . ?
C21 C26 1.395(4) . ?
C21 C22 1.415(4) . ?
C21 B2 1.551(4) . ?
C33 C38 1.415(4) . ?
C33 C34 1.407(4) . ?
C33 C32 1.488(4) . ?
C27 C32 1.413(4) . ?
C27 C28 1.406(4) . ?
C27 B3 1.544(4) . ?
C14 C9 1.411(4) . ?
C14 C13 1.394(4) . ?
C26 C25 1.399(4) . ?
C38 C2 1.480(4) . ?
C38 C37 1.401(4) . ?
C2 B3 1.545(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C20 C19 1.393(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C9 C10 1.414(4) . ?
C9 B1 1.531(4) . ?
C8 C7 1.401(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(4) . ?
C32 C31 1.408(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(4) . ?
C24 C23 1.400(4) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.401(4) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C23 H23 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.408(4) . ?
C6 C7 1.371(4) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.390(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(4) . ?
C35 H35 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.406(4) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C39 H39 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O2 C26 121.3(2) . . ?
C8 O1 C14 121.9(2) . . ?
C20 C15 C16 115.9(2) . . ?
C20 C15 B2 118.9(2) . . ?
C16 C15 B2 125.2(2) . . ?
C8 C3 C4 116.1(2) . . ?
C8 C3 B1 118.9(3) . . ?
C4 C3 B1 124.9(3) . . ?
C2 C1 B1 126.4(2) . . ?
C2 C1 B2 124.5(2) . . ?
B1 C1 B2 109.0(2) . . ?
C26 C21 C22 115.5(2) . . ?
C26 C21 B2 119.2(2) . . ?
C22 C21 B2 125.2(2) . . ?
C38 C33 C32 121.5(2) . . ?
C34 C33 C38 117.9(2) . . ?
C34 C33 C32 120.7(3) . . ?
C32 C27 B3 119.0(2) . . ?
C28 C27 C32 119.6(3) . . ?
C28 C27 B3 121.4(2) . . ?
O1 C14 C9 122.5(3) . . ?
O1 C14 C13 114.5(2) . . ?
C13 C14 C9 123.0(3) . . ?
O2 C26 C21 123.3(2) . . ?
O2 C26 C25 113.2(2) . . ?
C21 C26 C25 123.6(3) . . ?
C33 C38 C2 121.8(2) . . ?
C37 C38 C33 118.8(2) . . ?
C37 C38 C2 119.3(2) . . ?
C1 C2 C38 121.5(2) . . ?
C1 C2 B3 121.4(3) . . ?
C38 C2 B3 115.9(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
O2 C20 C15 123.5(2) . . ?
O2 C20 C19 113.8(2) . . ?
C19 C20 C15 122.7(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 C38 122.1(3) . . ?
C36 C37 H37 119.0 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C14 C9 C10 115.3(3) . . ?
C14 C9 B1 119.3(2) . . ?
C10 C9 B1 125.3(3) . . ?
O1 C8 C3 122.9(2) . . ?
O1 C8 C7 114.8(2) . . ?
C7 C8 C3 122.3(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 118.9 . . ?
C27 C32 C33 120.8(2) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 C27 118.3(3) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.7 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4 118.6 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.1(3) . . ?
C35 C36 H36 120.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 H10 118.6 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
Cl3 C39 H39 108.4 . . ?
Cl2 C39 Cl3 110.33(17) . . ?
Cl2 C39 H39 108.4 . . ?
Cl4 C39 Cl3 110.45(18) . . ?
Cl4 C39 Cl2 110.77(18) . . ?
Cl4 C39 H39 108.4 . . ?
C3 B1 C1 119.3(2) . . ?
C9 B1 C3 114.1(2) . . ?
C9 B1 C1 124.8(2) . . ?
C15 B2 C1 125.2(2) . . ?
C15 B2 C21 113.5(2) . . ?
C21 B2 C1 120.4(2) . . ?
C27 B3 Cl1 120.3(2) . . ?
C27 B3 C2 118.6(3) . . ?
C2 B3 Cl1 120.4(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
O2 C26 C25 C24 -179.6(3) . . . . ?
O2 C20 C19 C18 -179.8(2) . . . . ?
O1 C14 C9 C10 -177.9(2) . . . . ?
O1 C14 C9 B1 -0.1(4) . . . . ?
O1 C14 C13 C12 177.9(3) . . . . ?
O1 C8 C7 C6 179.4(2) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C3 C8 C7 C6 -1.3(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C1 C2 B3 Cl1 -18.7(4) . . . . ?
C1 C2 B3 C27 152.2(3) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C33 C38 C2 C1 -153.1(3) . . . . ?
C33 C38 C2 B3 15.2(3) . . . . ?
C33 C38 C37 C36 5.2(4) . . . . ?
C33 C34 C35 C36 2.2(4) . . . . ?
C33 C32 C31 C30 177.1(3) . . . . ?
C27 C32 C31 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C14 O1 C8 C3 0.9(4) . . . . ?
C14 O1 C8 C7 -179.8(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
C14 C9 B1 C3 4.5(4) . . . . ?
C14 C9 B1 C1 -160.2(3) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C26 O2 C20 C15 -1.6(4) . . . . ?
C26 O2 C20 C19 178.5(2) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
C26 C21 B2 C15 -4.5(4) . . . . ?
C26 C21 B2 C1 165.7(3) . . . . ?
C38 C33 C34 C35 1.9(4) . . . . ?
C38 C33 C32 C27 -8.1(4) . . . . ?
C38 C33 C32 C31 174.6(2) . . . . ?
C38 C2 B3 Cl1 173.09(19) . . . . ?
C38 C2 B3 C27 -16.1(3) . . . . ?
C38 C37 C36 C35 -1.2(4) . . . . ?
C2 C1 B1 C3 72.8(4) . . . . ?
C2 C1 B1 C9 -123.3(3) . . . . ?
C2 C1 B2 C15 -131.2(3) . . . . ?
C2 C1 B2 C21 59.8(4) . . . . ?
C2 C38 C37 C36 -176.9(2) . . . . ?
C22 C21 C26 O2 179.0(2) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
C22 C21 B2 C15 177.2(3) . . . . ?
C22 C21 B2 C1 -12.6(4) . . . . ?
C20 O2 C26 C21 2.8(4) . . . . ?
C20 O2 C26 C25 -177.3(2) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C20 C15 B2 C1 -164.1(3) . . . . ?
C20 C15 B2 C21 5.5(4) . . . . ?
C20 C19 C18 C17 1.1(4) . . . . ?
C37 C38 C2 C1 29.2(4) . . . . ?
C37 C38 C2 B3 -162.6(2) . . . . ?
C37 C36 C35 C34 -2.5(4) . . . . ?
C19 C18 C17 C16 -1.4(4) . . . . ?
C16 C15 C20 O2 178.6(2) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C16 C15 B2 C1 14.4(4) . . . . ?
C16 C15 B2 C21 -176.0(3) . . . . ?
C9 C14 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 O1 C14 C9 -2.9(4) . . . . ?
C8 O1 C14 C13 179.4(2) . . . . ?
C8 C3 C4 C5 -1.3(4) . . . . ?
C8 C3 B1 C1 159.3(2) . . . . ?
C8 C3 B1 C9 -6.2(4) . . . . ?
C34 C33 C38 C2 176.8(2) . . . . ?
C34 C33 C38 C37 -5.4(4) . . . . ?
C34 C33 C32 C27 171.6(2) . . . . ?
C34 C33 C32 C31 -5.7(4) . . . . ?
C32 C33 C38 C2 -3.5(4) . . . . ?
C32 C33 C38 C37 174.3(2) . . . . ?
C32 C33 C34 C35 -177.8(2) . . . . ?
C32 C27 C28 C29 0.2(4) . . . . ?
C32 C27 B3 Cl1 176.5(2) . . . . ?
C32 C27 B3 C2 5.7(4) . . . . ?
C32 C31 C30 C29 -1.6(4) . . . . ?
C25 C24 C23 C22 0.4(4) . . . . ?
C4 C3 C8 O1 -178.5(2) . . . . ?
C4 C3 C8 C7 2.2(4) . . . . ?
C4 C3 B1 C1 -18.1(4) . . . . ?
C4 C3 B1 C9 176.4(2) . . . . ?
C28 C27 C32 C33 -176.4(2) . . . . ?
C28 C27 C32 C31 1.0(4) . . . . ?
C28 C27 B3 Cl1 -0.6(4) . . . . ?
C28 C27 B3 C2 -171.5(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C7 C6 C5 C4 1.4(4) . . . . ?
C31 C30 C29 C28 2.8(4) . . . . ?
C10 C9 B1 C3 -178.0(3) . . . . ?
C10 C9 B1 C1 17.4(4) . . . . ?
C13 C14 C9 C10 -0.5(4) . . . . ?
C13 C14 C9 B1 177.4(3) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
B1 C3 C8 O1 3.8(4) . . . . ?
B1 C3 C8 C7 -175.4(3) . . . . ?
B1 C3 C4 C5 176.2(3) . . . . ?
B1 C1 C2 C38 -165.4(2) . . . . ?
B1 C1 C2 B3 27.1(4) . . . . ?
B1 C1 B2 C15 51.0(3) . . . . ?
B1 C1 B2 C21 -118.0(3) . . . . ?
B1 C9 C10 C11 -177.6(3) . . . . ?
B2 C15 C20 O2 -2.8(4) . . . . ?
B2 C15 C20 C19 177.0(3) . . . . ?
B2 C15 C16 C17 -177.2(3) . . . . ?
B2 C1 C2 C38 17.2(4) . . . . ?
B2 C1 C2 B3 -150.4(3) . . . . ?
B2 C1 B1 C3 -109.5(3) . . . . ?
B2 C1 B1 C9 54.4(3) . . . . ?
B2 C21 C26 O2 0.6(4) . . . . ?
B2 C21 C26 C25 -179.3(3) . . . . ?
B2 C21 C22 C23 179.6(3) . . . . ?
B3 C27 C32 C33 6.5(4) . . . . ?
B3 C27 C32 C31 -176.2(2) . . . . ?
B3 C27 C28 C29 177.3(3) . . . . ?


_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 2.190
_oxdiff_exptl_absorpt_empirical_full_min 0.667
