# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20210108
_database_code_depnum_ccdc_archive 'CCDC 2067838'
loop_
_audit_author_name
_audit_author_address
'Li Haonan'
;henandaxue
China
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H19 B10 Cl O2'
_chemical_formula_sum            'C10 H19 B10 Cl O2'
_chemical_formula_weight         314.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N4Cl1B8
_chemical_oxdiff_usercomment     r
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.4579(4)
_cell_length_b                   12.7488(5)
_cell_length_c                   13.7855(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1662.21(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4880
_cell_measurement_theta_min      4.7000
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.096
_diffrn_reflns_theta_min         4.724
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -12.00   1.00    1.00    --  -33.50 -37.00 -90.00   47
  2  ω    -87.00 -19.00   1.00    1.00    --  -33.50 -57.00  60.00   68
  3  ω     36.00  64.00   1.00    1.00    --   36.47 -77.00  60.00   28
  4  ω     63.00 107.00   1.00    1.00    --   36.47 178.00  90.00   44
  5  ω     61.00  95.00   1.00    1.00    --   36.47  57.00-150.00   34
  6  ω     42.00 124.00   1.00    5.00    --  108.00 -61.00 -90.00   82
  7  ω    109.00 177.00   1.00    5.00    --  108.00  45.00-120.00   68
  8  ω     40.00  98.00   1.00    5.00    --  108.00 -94.00 120.00   58
  9  ω     95.00 132.00   1.00    5.00    --  108.00 -30.00  90.00   37
 10  ω     38.00  64.00   1.00    5.00    --  108.00 -30.00  90.00   26
 11  ω     68.00  96.00   1.00    5.00    --  108.00 -94.00-180.00   28
 12  ω    -93.00 -66.00   1.00    1.00    --  -33.50 -37.00   0.00   27
 13  ω     13.00  69.00   1.00    1.00    --   36.47 -99.00-150.00   56
 14  ω     80.00 106.00   1.00    1.00    --   36.47 178.00-180.00   26
 15  ω     66.00 116.00   1.00    3.00    --  108.00 178.00 -30.00   50
 16  ω     84.00 147.00   1.00    3.00    --  108.00 178.00-180.00   63
 17  ω     78.00 104.00   1.00    3.00    --  108.00 -94.00-180.00   26
 18  ω     91.00 161.00   1.00    3.00    --  108.00  61.00 -30.00   70
 19  ω     69.00  95.00   1.00    3.00    --  108.00 178.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0799985000
_diffrn_orient_matrix_UB_12      -0.0960574000
_diffrn_orient_matrix_UB_13      0.0397048000
_diffrn_orient_matrix_UB_21      0.1127812000
_diffrn_orient_matrix_UB_22      -0.0729289000
_diffrn_orient_matrix_UB_23      -0.0441167000
_diffrn_orient_matrix_UB_31      0.0860631000
_diffrn_orient_matrix_UB_32      0.0062781000
_diffrn_orient_matrix_UB_33      0.0947799000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                2772
_reflns_number_total             3145
_reflns_odcompleteness_completeness 99.88
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.027
_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)+(0.0716P)²+0.0758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1-O1
 0.9 with sigma of 0.02
 O2-H2
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10)
3.c Boron cage BH refined with riding coordinates:
 C2(H2A), B1(H1A), B2(H2B), B3(H3A), B4(H4A), B5(H5), B6(H6A), B7(H7A), B8(H8),
  B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.52146(15) -0.02997(9) 0.15160(7) 0.0783(4) Uani 1 1 d . . . . .
O1 O 0.2734(3) 0.2064(2) 0.56998(19) 0.0520(6) Uani 1 1 d D . . . .
H1 H 0.297(6) 0.271(2) 0.557(4) 0.078 Uiso 1 1 d DR . . . .
O2 O 0.5143(3) 0.29512(19) 0.53264(18) 0.0555(6) Uani 1 1 d D . . . .
H2 H 0.590(4) 0.323(4) 0.507(4) 0.083 Uiso 1 1 d DR . . . .
C1 C 0.4199(3) 0.1753(2) 0.7121(2) 0.0361(6) Uani 1 1 d . . . . .
C2 C 0.2788(4) 0.1888(3) 0.7800(2) 0.0525(9) Uani 1 1 d . . . . .
H2A H 0.1732 0.1869 0.7466 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3960(3) 0.1538(2) 0.6036(2) 0.0377(6) Uani 1 1 d . . . . .
H3 H 0.3805 0.0783 0.5956 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5235(3) 0.1847(2) 0.5406(2) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.6110 0.1660 0.5745 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5201(3) 0.1306(2) 0.4426(2) 0.0402(6) Uani 1 1 d . . . . .
C6 C 0.4512(4) 0.1748(3) 0.3636(3) 0.0493(8) Uani 1 1 d . . . . .
H6 H 0.4037 0.2382 0.3710 0.059 Uiso 1 1 calc R . . . .
C7 C 0.4521(4) 0.1261(3) 0.2745(3) 0.0542(8) Uani 1 1 d . . . . .
H7 H 0.4074 0.1569 0.2216 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5198(4) 0.0314(3) 0.2645(2) 0.0496(8) Uani 1 1 d . . . . .
C9 C 0.5876(4) -0.0156(3) 0.3413(3) 0.0522(8) Uani 1 1 d . . . . .
H9 H 0.6321 -0.0801 0.3337 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5882(4) 0.0354(3) 0.4307(3) 0.0482(7) Uani 1 1 d . . . . .
H10 H 0.6348 0.0050 0.4830 0.058 Uiso 1 1 calc R . . . .
B1 B 0.3805(5) 0.2969(3) 0.7585(3) 0.0501(9) Uani 1 1 d . . . . .
H1A H 0.3484 0.3645 0.7141 0.060 Uiso 1 1 calc R . . . .
B2 B 0.5556(4) 0.2484(3) 0.7587(3) 0.0466(8) Uani 1 1 d . . . . .
H2B H 0.6393 0.2852 0.7150 0.056 Uiso 1 1 calc R . . . .
B3 B 0.5475(4) 0.1105(3) 0.7751(3) 0.0494(9) Uani 1 1 d . . . . .
H3A H 0.6255 0.0581 0.7411 0.059 Uiso 1 1 calc R . . . .
B4 B 0.3689(5) 0.0730(4) 0.7876(3) 0.0559(10) Uani 1 1 d . . . . .
H4A H 0.3291 -0.0033 0.7621 0.067 Uiso 1 1 calc R . . . .
B5 B 0.3059(5) 0.2720(4) 0.8748(3) 0.0586(12) Uani 1 1 d . . . . .
H5 H 0.2251 0.3239 0.9063 0.070 Uiso 1 1 calc R . . . .
B6 B 0.4853(5) 0.3094(4) 0.8639(3) 0.0546(9) Uani 1 1 d . . . . .
H6A H 0.5233 0.3863 0.8891 0.066 Uiso 1 1 calc R . . . .
B7 B 0.5893(5) 0.1936(4) 0.8743(3) 0.0581(11) Uani 1 1 d . . . . .
H7A H 0.6956 0.1949 0.9067 0.070 Uiso 1 1 calc R . . . .
B8 B 0.4748(7) 0.0854(4) 0.8914(3) 0.0653(13) Uani 1 1 d . . . . .
H8 H 0.5065 0.0166 0.9345 0.078 Uiso 1 1 calc R . . . .
B9 B 0.3000(6) 0.1338(5) 0.8921(3) 0.0677(13) Uani 1 1 d . . . . .
H9A H 0.2157 0.0966 0.9350 0.081 Uiso 1 1 calc R . . . .
B10 B 0.4352(5) 0.2094(4) 0.9463(3) 0.0588(11) Uani 1 1 d . . . . .
H10A H 0.4405 0.2215 1.0253 0.071 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 C8 1.742(3) . ?
O1 H1 0.88(3) . ?
O1 C3 1.417(4) . ?
O2 H2 0.88(3) . ?
O2 C4 1.414(4) . ?
C1 C2 1.639(4) . ?
C1 C3 1.538(4) . ?
C1 B1 1.718(5) . ?
C1 B2 1.712(5) . ?
C1 B3 1.701(4) . ?
C1 B4 1.738(5) . ?
C2 H2A 1.1000 . ?
C2 B1 1.707(6) . ?
C2 B4 1.708(6) . ?
C2 B5 1.703(6) . ?
C2 B9 1.709(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.537(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.517(4) . ?
C5 C6 1.389(5) . ?
C5 C10 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
C8 C9 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9300 . ?
B1 H1A 1.1000 . ?
B1 B2 1.768(6) . ?
B1 B5 1.781(6) . ?
B1 B6 1.767(6) . ?
B2 H2B 1.1000 . ?
B2 B3 1.774(6) . ?
B2 B6 1.775(5) . ?
B2 B7 1.769(6) . ?
B3 H3A 1.1000 . ?
B3 B4 1.764(7) . ?
B3 B7 1.775(6) . ?
B3 B8 1.774(6) . ?
B4 H4A 1.1000 . ?
B4 B8 1.754(7) . ?
B4 B9 1.761(7) . ?
B5 H5 1.1000 . ?
B5 B6 1.769(6) . ?
B5 B9 1.778(8) . ?
B5 B10 1.761(6) . ?
B6 H6A 1.1000 . ?
B6 B7 1.780(6) . ?
B6 B10 1.773(6) . ?
B7 H7A 1.1000 . ?
B7 B8 1.770(8) . ?
B7 B10 1.775(6) . ?
B8 H8 1.1000 . ?
B8 B9 1.765(8) . ?
B8 B10 1.793(7) . ?
B9 H9A 1.1000 . ?
B9 B10 1.767(7) . ?
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
C3 O1 H1 108(4) . . ?
C4 O2 H2 113(4) . . ?
C2 C1 B1 61.1(2) . . ?
C2 C1 B2 109.8(3) . . ?
C2 C1 B3 109.7(3) . . ?
C2 C1 B4 60.7(2) . . ?
C3 C1 C2 117.1(2) . . ?
C3 C1 B1 119.5(3) . . ?
C3 C1 B2 125.0(2) . . ?
C3 C1 B3 120.9(3) . . ?
C3 C1 B4 114.1(3) . . ?
B1 C1 B4 113.2(3) . . ?
B2 C1 B1 62.1(2) . . ?
B2 C1 B4 113.0(3) . . ?
B3 C1 B1 113.7(3) . . ?
B3 C1 B2 62.6(2) . . ?
B3 C1 B4 61.7(2) . . ?
C1 C2 H2A 119.9 . . ?
C1 C2 B1 61.7(2) . . ?
C1 C2 B4 62.5(2) . . ?
C1 C2 B5 112.4(3) . . ?
C1 C2 B9 112.2(3) . . ?
B1 C2 H2A 117.2 . . ?
B1 C2 B4 115.3(3) . . ?
B1 C2 B9 115.0(3) . . ?
B4 C2 H2A 117.4 . . ?
B4 C2 B9 62.0(3) . . ?
B5 C2 H2A 118.1 . . ?
B5 C2 B1 63.0(3) . . ?
B5 C2 B4 114.6(3) . . ?
B5 C2 B9 62.8(3) . . ?
B9 C2 H2A 118.4 . . ?
O1 C3 C1 110.7(3) . . ?
O1 C3 H3 107.8 . . ?
O1 C3 C4 109.6(2) . . ?
C1 C3 H3 107.8 . . ?
C4 C3 C1 112.9(2) . . ?
C4 C3 H3 107.8 . . ?
O2 C4 C3 104.6(3) . . ?
O2 C4 H4 109.3 . . ?
O2 C4 C5 112.5(3) . . ?
C3 C4 H4 109.3 . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 H4 109.3 . . ?
C6 C5 C4 121.6(3) . . ?
C10 C5 C4 119.7(3) . . ?
C10 C5 C6 118.8(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 Cl1 119.2(3) . . ?
C7 C8 C9 121.6(3) . . ?
C9 C8 Cl1 119.2(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 C9 120.8(3) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C1 B1 H1A 124.0 . . ?
C1 B1 B2 58.79(19) . . ?
C1 B1 B5 105.1(3) . . ?
C1 B1 B6 105.4(3) . . ?
C2 B1 C1 57.2(2) . . ?
C2 B1 H1A 125.0 . . ?
C2 B1 B2 104.2(3) . . ?
C2 B1 B5 58.4(2) . . ?
C2 B1 B6 104.3(3) . . ?
B2 B1 H1A 122.2 . . ?
B2 B1 B5 107.9(3) . . ?
B5 B1 H1A 122.2 . . ?
B6 B1 H1A 122.8 . . ?
B6 B1 B2 60.3(2) . . ?
B6 B1 B5 59.8(2) . . ?
C1 B2 B1 59.1(2) . . ?
C1 B2 H2B 124.5 . . ?
C1 B2 B3 58.4(2) . . ?
C1 B2 B6 105.3(3) . . ?
C1 B2 B7 105.0(3) . . ?
B1 B2 H2B 121.6 . . ?
B1 B2 B3 107.8(3) . . ?
B1 B2 B6 59.8(2) . . ?
B1 B2 B7 108.0(3) . . ?
B3 B2 H2B 121.6 . . ?
B3 B2 B6 108.3(3) . . ?
B6 B2 H2B 122.0 . . ?
B7 B2 H2B 122.2 . . ?
B7 B2 B3 60.2(2) . . ?
B7 B2 B6 60.3(2) . . ?
C1 B3 B2 59.0(2) . . ?
C1 B3 H3A 123.6 . . ?
C1 B3 B4 60.2(2) . . ?
C1 B3 B7 105.2(3) . . ?
C1 B3 B8 105.9(3) . . ?
B2 B3 H3A 121.3 . . ?
B2 B3 B7 59.8(2) . . ?
B2 B3 B8 108.1(3) . . ?
B4 B3 B2 108.8(3) . . ?
B4 B3 H3A 121.3 . . ?
B4 B3 B7 107.4(3) . . ?
B4 B3 B8 59.4(3) . . ?
B7 B3 H3A 122.8 . . ?
B8 B3 H3A 122.3 . . ?
B8 B3 B7 59.8(3) . . ?
C1 B4 B3 58.1(2) . . ?
C1 B4 H4A 124.5 . . ?
C1 B4 B8 105.2(3) . . ?
C1 B4 B9 105.2(3) . . ?
C2 B4 C1 56.8(2) . . ?
C2 B4 B3 103.7(3) . . ?
C2 B4 H4A 125.0 . . ?
C2 B4 B8 104.9(3) . . ?
C2 B4 B9 59.0(3) . . ?
B3 B4 H4A 122.4 . . ?
B8 B4 B3 60.6(3) . . ?
B8 B4 H4A 122.4 . . ?
B8 B4 B9 60.3(3) . . ?
B9 B4 B3 108.4(3) . . ?
B9 B4 H4A 121.6 . . ?
C2 B5 B1 58.6(2) . . ?
C2 B5 H5 124.9 . . ?
C2 B5 B6 104.3(3) . . ?
C2 B5 B9 58.8(3) . . ?
C2 B5 B10 104.6(3) . . ?
B1 B5 H5 121.5 . . ?
B6 B5 B1 59.7(2) . . ?
B6 B5 H5 122.5 . . ?
B6 B5 B9 108.0(3) . . ?
B9 B5 B1 108.1(3) . . ?
B9 B5 H5 121.4 . . ?
B10 B5 B1 108.1(3) . . ?
B10 B5 H5 122.3 . . ?
B10 B5 B6 60.3(3) . . ?
B10 B5 B9 59.9(3) . . ?
B1 B6 B2 59.9(2) . . ?
B1 B6 B5 60.5(2) . . ?
B1 B6 H6A 121.6 . . ?
B1 B6 B7 107.6(3) . . ?
B1 B6 B10 108.2(3) . . ?
B2 B6 H6A 121.8 . . ?
B2 B6 B7 59.7(2) . . ?
B5 B6 B2 108.1(3) . . ?
B5 B6 H6A 121.8 . . ?
B5 B6 B7 107.4(3) . . ?
B5 B6 B10 59.6(3) . . ?
B7 B6 H6A 122.2 . . ?
B10 B6 B2 108.0(3) . . ?
B10 B6 H6A 121.7 . . ?
B10 B6 B7 60.0(3) . . ?
B2 B7 B3 60.1(2) . . ?
B2 B7 B6 60.0(2) . . ?
B2 B7 H7A 121.6 . . ?
B2 B7 B8 108.5(3) . . ?
B2 B7 B10 108.1(3) . . ?
B3 B7 B6 108.0(3) . . ?
B3 B7 H7A 121.7 . . ?
B3 B7 B10 108.4(3) . . ?
B6 B7 H7A 121.7 . . ?
B8 B7 B3 60.1(3) . . ?
B8 B7 B6 108.6(3) . . ?
B8 B7 H7A 121.1 . . ?
B8 B7 B10 60.8(3) . . ?
B10 B7 B6 59.8(3) . . ?
B10 B7 H7A 121.5 . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B10 107.7(3) . . ?
B4 B8 B3 60.0(2) . . ?
B4 B8 B7 108.1(3) . . ?
B4 B8 H8 121.6 . . ?
B4 B8 B9 60.1(3) . . ?
B4 B8 B10 107.7(3) . . ?
B7 B8 B3 60.1(2) . . ?
B7 B8 H8 121.8 . . ?
B7 B8 B10 59.8(3) . . ?
B9 B8 B3 107.7(3) . . ?
B9 B8 B7 107.5(3) . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B10 59.5(3) . . ?
B10 B8 H8 122.1 . . ?
C2 B9 B4 59.0(2) . . ?
C2 B9 B5 58.4(3) . . ?
C2 B9 B8 104.4(3) . . ?
C2 B9 H9A 125.2 . . ?
C2 B9 B10 104.1(3) . . ?
B4 B9 B5 108.4(3) . . ?
B4 B9 B8 59.6(3) . . ?
B4 B9 H9A 121.2 . . ?
B4 B9 B10 108.6(4) . . ?
B5 B9 H9A 121.4 . . ?
B8 B9 B5 108.5(4) . . ?
B8 B9 H9A 122.1 . . ?
B8 B9 B10 61.0(3) . . ?
B10 B9 B5 59.6(3) . . ?
B10 B9 H9A 122.2 . . ?
B5 B10 B6 60.1(3) . . ?
B5 B10 B7 108.0(3) . . ?
B5 B10 B8 107.9(3) . . ?
B5 B10 B9 60.5(3) . . ?
B5 B10 H10A 121.4 . . ?
B6 B10 B7 60.2(3) . . ?
B6 B10 B8 107.9(3) . . ?
B6 B10 H10A 121.4 . . ?
B7 B10 B8 59.5(3) . . ?
B7 B10 H10A 122.1 . . ?
B8 B10 H10A 122.1 . . ?
B9 B10 B6 108.3(3) . . ?
B9 B10 B7 107.2(3) . . ?
B9 B10 B8 59.4(3) . . ?
B9 B10 H10A 121.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.88(3) 2.11(5) 2.595(4) 115(4) .
O2 H2 O1 0.88(3) 2.07(4) 2.830(4) 145(5) 3_556

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
Cl1 C8 C9 C10 178.6(3) . . . . ?
O1 C3 C4 O2 46.2(3) . . . . ?
O1 C3 C4 C5 -75.6(3) . . . . ?
O2 C4 C5 C6 -28.2(4) . . . . ?
O2 C4 C5 C10 151.1(3) . . . . ?
C1 C2 B1 B2 -37.0(2) . . . . ?
C1 C2 B1 B5 -139.5(3) . . . . ?
C1 C2 B1 B6 -99.4(3) . . . . ?
C1 C2 B4 B3 35.9(2) . . . . ?
C1 C2 B4 B8 98.7(3) . . . . ?
C1 C2 B4 B9 139.3(3) . . . . ?
C1 C2 B5 B1 38.3(3) . . . . ?
C1 C2 B5 B6 -1.8(4) . . . . ?
C1 C2 B5 B9 -104.4(3) . . . . ?
C1 C2 B5 B10 -64.2(4) . . . . ?
C1 C2 B9 B4 -38.6(3) . . . . ?
C1 C2 B9 B5 104.7(3) . . . . ?
C1 C2 B9 B8 1.6(5) . . . . ?
C1 C2 B9 B10 64.8(4) . . . . ?
C1 C3 C4 O2 -77.6(3) . . . . ?
C1 C3 C4 C5 160.5(3) . . . . ?
C1 B1 B2 B3 -33.5(2) . . . . ?
C1 B1 B2 B6 -134.8(3) . . . . ?
C1 B1 B2 B7 -97.1(3) . . . . ?
C1 B1 B5 C2 -34.5(2) . . . . ?
C1 B1 B5 B6 99.3(3) . . . . ?
C1 B1 B5 B9 -1.4(4) . . . . ?
C1 B1 B5 B10 62.0(4) . . . . ?
C1 B1 B6 B2 39.0(3) . . . . ?
C1 B1 B6 B5 -98.7(3) . . . . ?
C1 B1 B6 B7 1.7(4) . . . . ?
C1 B1 B6 B10 -61.6(4) . . . . ?
C1 B2 B3 B4 -35.1(3) . . . . ?
C1 B2 B3 B7 -134.7(3) . . . . ?
C1 B2 B3 B8 -98.0(3) . . . . ?
C1 B2 B6 B1 -39.2(3) . . . . ?
C1 B2 B6 B5 -1.2(4) . . . . ?
C1 B2 B6 B7 98.8(3) . . . . ?
C1 B2 B6 B10 61.9(4) . . . . ?
C1 B2 B7 B3 38.8(2) . . . . ?
C1 B2 B7 B6 -99.3(3) . . . . ?
C1 B2 B7 B8 2.0(4) . . . . ?
C1 B2 B7 B10 -62.4(4) . . . . ?
C1 B3 B4 C2 -35.3(2) . . . . ?
C1 B3 B4 B8 -134.9(3) . . . . ?
C1 B3 B4 B9 -96.8(3) . . . . ?
C1 B3 B7 B2 -39.1(2) . . . . ?
C1 B3 B7 B6 -1.7(4) . . . . ?
C1 B3 B7 B8 99.8(3) . . . . ?
C1 B3 B7 B10 61.6(4) . . . . ?
C1 B3 B8 B4 39.7(3) . . . . ?
C1 B3 B8 B7 -98.6(3) . . . . ?
C1 B3 B8 B9 1.8(4) . . . . ?
C1 B3 B8 B10 -61.0(4) . . . . ?
C1 B4 B8 B3 -38.6(3) . . . . ?
C1 B4 B8 B7 -1.1(4) . . . . ?
C1 B4 B8 B9 99.0(3) . . . . ?
C1 B4 B8 B10 62.0(4) . . . . ?
C1 B4 B9 C2 34.4(3) . . . . ?
C1 B4 B9 B5 1.9(5) . . . . ?
C1 B4 B9 B8 -99.1(3) . . . . ?
C1 B4 B9 B10 -61.2(4) . . . . ?
C2 C1 C3 O1 34.1(4) . . . . ?
C2 C1 C3 C4 157.4(3) . . . . ?
C2 C1 B1 B2 137.0(3) . . . . ?
C2 C1 B1 B5 35.0(3) . . . . ?
C2 C1 B1 B6 97.3(3) . . . . ?
C2 C1 B2 B1 -39.4(3) . . . . ?
C2 C1 B2 B3 102.5(3) . . . . ?
C2 C1 B2 B6 0.1(4) . . . . ?
C2 C1 B2 B7 62.9(3) . . . . ?
C2 C1 B3 B2 -102.7(3) . . . . ?
C2 C1 B3 B4 38.5(3) . . . . ?
C2 C1 B3 B7 -63.2(4) . . . . ?
C2 C1 B3 B8 -0.9(4) . . . . ?
C2 C1 B4 B3 -137.8(3) . . . . ?
C2 C1 B4 B8 -98.1(3) . . . . ?
C2 C1 B4 B9 -35.4(3) . . . . ?
C2 B1 B2 C1 36.2(2) . . . . ?
C2 B1 B2 B3 2.7(3) . . . . ?
C2 B1 B2 B6 -98.5(3) . . . . ?
C2 B1 B2 B7 -60.8(3) . . . . ?
C2 B1 B5 B6 133.8(3) . . . . ?
C2 B1 B5 B9 33.1(3) . . . . ?
C2 B1 B5 B10 96.4(4) . . . . ?
C2 B1 B6 B2 98.4(3) . . . . ?
C2 B1 B6 B5 -39.4(3) . . . . ?
C2 B1 B6 B7 61.1(4) . . . . ?
C2 B1 B6 B10 -2.3(4) . . . . ?
C2 B4 B8 B3 -97.6(3) . . . . ?
C2 B4 B8 B7 -60.2(4) . . . . ?
C2 B4 B8 B9 40.0(3) . . . . ?
C2 B4 B8 B10 3.0(4) . . . . ?
C2 B4 B9 B5 -32.5(3) . . . . ?
C2 B4 B9 B8 -133.5(3) . . . . ?
C2 B4 B9 B10 -95.6(4) . . . . ?
C2 B5 B6 B1 39.5(3) . . . . ?
C2 B5 B6 B2 1.8(4) . . . . ?
C2 B5 B6 B7 -61.2(4) . . . . ?
C2 B5 B6 B10 -98.9(3) . . . . ?
C2 B5 B9 B4 32.7(3) . . . . ?
C2 B5 B9 B8 95.9(3) . . . . ?
C2 B5 B9 B10 133.9(3) . . . . ?
C2 B5 B10 B6 98.4(3) . . . . ?
C2 B5 B10 B7 60.4(4) . . . . ?
C2 B5 B10 B8 -2.4(4) . . . . ?
C2 B5 B10 B9 -39.6(3) . . . . ?
C2 B9 B10 B5 39.3(3) . . . . ?
C2 B9 B10 B6 1.6(4) . . . . ?
C2 B9 B10 B7 -62.0(4) . . . . ?
C2 B9 B10 B8 -98.8(3) . . . . ?
C3 C1 C2 B1 -110.4(3) . . . . ?
C3 C1 C2 B4 103.8(3) . . . . ?
C3 C1 C2 B5 -149.2(3) . . . . ?
C3 C1 C2 B9 142.3(3) . . . . ?
C3 C1 B1 C2 106.5(3) . . . . ?
C3 C1 B1 B2 -116.4(3) . . . . ?
C3 C1 B1 B5 141.5(3) . . . . ?
C3 C1 B1 B6 -156.2(3) . . . . ?
C3 C1 B2 B1 108.0(3) . . . . ?
C3 C1 B2 B3 -110.1(3) . . . . ?
C3 C1 B2 B6 147.5(3) . . . . ?
C3 C1 B2 B7 -149.8(3) . . . . ?
C3 C1 B3 B2 116.2(3) . . . . ?
C3 C1 B3 B4 -102.6(3) . . . . ?
C3 C1 B3 B7 155.7(3) . . . . ?
C3 C1 B3 B8 -141.9(3) . . . . ?
C3 C1 B4 C2 -108.7(3) . . . . ?
C3 C1 B4 B3 113.5(3) . . . . ?
C3 C1 B4 B8 153.2(3) . . . . ?
C3 C1 B4 B9 -144.0(3) . . . . ?
C3 C4 C5 C6 89.0(4) . . . . ?
C3 C4 C5 C10 -91.7(4) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C4 C5 C10 C9 -179.5(3) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C5 C10 C9 -0.1(5) . . . . ?
C6 C7 C8 Cl1 -179.8(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C5 1.0(5) . . . . ?
C10 C5 C6 C7 -1.1(5) . . . . ?
B1 C1 C2 B4 -145.8(3) . . . . ?
B1 C1 C2 B5 -38.8(3) . . . . ?
B1 C1 C2 B9 -107.3(4) . . . . ?
B1 C1 C3 O1 -36.3(4) . . . . ?
B1 C1 C3 C4 87.0(3) . . . . ?
B1 C1 B2 B3 141.9(3) . . . . ?
B1 C1 B2 B6 39.5(3) . . . . ?
B1 C1 B2 B7 102.2(3) . . . . ?
B1 C1 B3 B2 -36.6(3) . . . . ?
B1 C1 B3 B4 104.6(3) . . . . ?
B1 C1 B3 B7 3.0(4) . . . . ?
B1 C1 B3 B8 65.3(4) . . . . ?
B1 C1 B4 C2 32.4(3) . . . . ?
B1 C1 B4 B3 -105.4(3) . . . . ?
B1 C1 B4 B8 -65.7(4) . . . . ?
B1 C1 B4 B9 -3.0(4) . . . . ?
B1 C2 B4 C1 -33.2(3) . . . . ?
B1 C2 B4 B3 2.7(4) . . . . ?
B1 C2 B4 B8 65.5(4) . . . . ?
B1 C2 B4 B9 106.1(4) . . . . ?
B1 C2 B5 B6 -40.0(3) . . . . ?
B1 C2 B5 B9 -142.6(3) . . . . ?
B1 C2 B5 B10 -102.5(3) . . . . ?
B1 C2 B9 B4 -106.7(3) . . . . ?
B1 C2 B9 B5 36.6(3) . . . . ?
B1 C2 B9 B8 -66.4(4) . . . . ?
B1 C2 B9 B10 -3.2(5) . . . . ?
B1 B2 B3 C1 33.8(2) . . . . ?
B1 B2 B3 B4 -1.2(4) . . . . ?
B1 B2 B3 B7 -100.9(3) . . . . ?
B1 B2 B3 B8 -64.2(4) . . . . ?
B1 B2 B6 B5 38.0(3) . . . . ?
B1 B2 B6 B7 138.0(3) . . . . ?
B1 B2 B6 B10 101.0(3) . . . . ?
B1 B2 B7 B3 100.7(3) . . . . ?
B1 B2 B7 B6 -37.5(3) . . . . ?
B1 B2 B7 B8 63.8(4) . . . . ?
B1 B2 B7 B10 -0.6(4) . . . . ?
B1 B5 B6 B2 -37.7(3) . . . . ?
B1 B5 B6 B7 -100.7(3) . . . . ?
B1 B5 B6 B10 -138.4(3) . . . . ?
B1 B5 B9 C2 -33.0(3) . . . . ?
B1 B5 B9 B4 -0.4(5) . . . . ?
B1 B5 B9 B8 62.8(4) . . . . ?
B1 B5 B9 B10 100.8(3) . . . . ?
B1 B5 B10 B6 37.1(3) . . . . ?
B1 B5 B10 B7 -0.8(5) . . . . ?
B1 B5 B10 B8 -63.7(4) . . . . ?
B1 B5 B10 B9 -100.8(4) . . . . ?
B1 B6 B7 B2 37.4(3) . . . . ?
B1 B6 B7 B3 0.0(4) . . . . ?
B1 B6 B7 B8 -63.7(4) . . . . ?
B1 B6 B7 B10 -101.3(3) . . . . ?
B1 B6 B10 B5 -37.5(3) . . . . ?
B1 B6 B10 B7 100.2(3) . . . . ?
B1 B6 B10 B8 63.3(4) . . . . ?
B1 B6 B10 B9 0.4(4) . . . . ?
B2 C1 C2 B1 39.8(3) . . . . ?
B2 C1 C2 B4 -106.0(3) . . . . ?
B2 C1 C2 B5 1.1(4) . . . . ?
B2 C1 C2 B9 -67.5(4) . . . . ?
B2 C1 C3 O1 -111.1(3) . . . . ?
B2 C1 C3 C4 12.1(4) . . . . ?
B2 C1 B1 C2 -137.0(3) . . . . ?
B2 C1 B1 B5 -102.0(3) . . . . ?
B2 C1 B1 B6 -39.8(3) . . . . ?
B2 C1 B3 B4 141.2(3) . . . . ?
B2 C1 B3 B7 39.5(3) . . . . ?
B2 C1 B3 B8 101.9(3) . . . . ?
B2 C1 B4 C2 100.6(3) . . . . ?
B2 C1 B4 B3 -37.2(3) . . . . ?
B2 C1 B4 B8 2.5(4) . . . . ?
B2 C1 B4 B9 65.3(4) . . . . ?
B2 B1 B5 C2 -96.0(3) . . . . ?
B2 B1 B5 B6 37.8(3) . . . . ?
B2 B1 B5 B9 -62.9(4) . . . . ?
B2 B1 B5 B10 0.5(4) . . . . ?
B2 B1 B6 B5 -137.8(3) . . . . ?
B2 B1 B6 B7 -37.3(3) . . . . ?
B2 B1 B6 B10 -100.7(3) . . . . ?
B2 B3 B4 C1 34.6(3) . . . . ?
B2 B3 B4 C2 -0.8(4) . . . . ?
B2 B3 B4 B8 -100.4(3) . . . . ?
B2 B3 B4 B9 -62.2(4) . . . . ?
B2 B3 B7 B6 37.4(3) . . . . ?
B2 B3 B7 B8 139.0(3) . . . . ?
B2 B3 B7 B10 100.7(3) . . . . ?
B2 B3 B8 B4 101.6(3) . . . . ?
B2 B3 B8 B7 -36.6(3) . . . . ?
B2 B3 B8 B9 63.7(4) . . . . ?
B2 B3 B8 B10 0.9(5) . . . . ?
B2 B6 B7 B3 -37.4(3) . . . . ?
B2 B6 B7 B8 -101.1(3) . . . . ?
B2 B6 B7 B10 -138.7(3) . . . . ?
B2 B6 B10 B5 -100.9(3) . . . . ?
B2 B6 B10 B7 36.8(3) . . . . ?
B2 B6 B10 B8 0.0(4) . . . . ?
B2 B6 B10 B9 -62.9(4) . . . . ?
B2 B7 B8 B3 36.9(3) . . . . ?
B2 B7 B8 B4 -0.5(4) . . . . ?
B2 B7 B8 B9 -63.9(4) . . . . ?
B2 B7 B8 B10 -100.9(3) . . . . ?
B2 B7 B10 B5 0.9(4) . . . . ?
B2 B7 B10 B6 -37.0(3) . . . . ?
B2 B7 B10 B8 101.5(3) . . . . ?
B2 B7 B10 B9 64.7(4) . . . . ?
B3 C1 C2 B1 106.9(3) . . . . ?
B3 C1 C2 B4 -38.9(3) . . . . ?
B3 C1 C2 B5 68.1(4) . . . . ?
B3 C1 C2 B9 -0.5(4) . . . . ?
B3 C1 C3 O1 172.5(3) . . . . ?
B3 C1 C3 C4 -64.3(4) . . . . ?
B3 C1 B1 C2 -100.3(3) . . . . ?
B3 C1 B1 B2 36.8(3) . . . . ?
B3 C1 B1 B5 -65.3(4) . . . . ?
B3 C1 B1 B6 -3.0(4) . . . . ?
B3 C1 B2 B1 -141.9(3) . . . . ?
B3 C1 B2 B6 -102.4(3) . . . . ?
B3 C1 B2 B7 -39.7(3) . . . . ?
B3 C1 B4 C2 137.8(3) . . . . ?
B3 C1 B4 B8 39.7(3) . . . . ?
B3 C1 B4 B9 102.5(4) . . . . ?
B3 B2 B6 B1 -100.4(3) . . . . ?
B3 B2 B6 B5 -62.4(4) . . . . ?
B3 B2 B6 B7 37.6(3) . . . . ?
B3 B2 B6 B10 0.6(4) . . . . ?
B3 B2 B7 B6 -138.2(3) . . . . ?
B3 B2 B7 B8 -36.9(3) . . . . ?
B3 B2 B7 B10 -101.2(4) . . . . ?
B3 B4 B8 B7 37.4(3) . . . . ?
B3 B4 B8 B9 137.6(3) . . . . ?
B3 B4 B8 B10 100.5(4) . . . . ?
B3 B4 B9 C2 95.3(3) . . . . ?
B3 B4 B9 B5 62.8(4) . . . . ?
B3 B4 B9 B8 -38.2(3) . . . . ?
B3 B4 B9 B10 -0.3(5) . . . . ?
B3 B7 B8 B4 -37.4(3) . . . . ?
B3 B7 B8 B9 -100.8(3) . . . . ?
B3 B7 B8 B10 -137.7(3) . . . . ?
B3 B7 B10 B5 -62.7(4) . . . . ?
B3 B7 B10 B6 -100.6(3) . . . . ?
B3 B7 B10 B8 37.9(3) . . . . ?
B3 B7 B10 B9 1.1(5) . . . . ?
B3 B8 B9 C2 -2.1(5) . . . . ?
B3 B8 B9 B4 37.8(3) . . . . ?
B3 B8 B9 B5 -63.1(4) . . . . ?
B3 B8 B9 B10 -100.4(3) . . . . ?
B3 B8 B10 B5 63.0(5) . . . . ?
B3 B8 B10 B6 -0.5(5) . . . . ?
B3 B8 B10 B7 -37.7(3) . . . . ?
B3 B8 B10 B9 100.6(4) . . . . ?
B4 C1 C2 B1 145.8(3) . . . . ?
B4 C1 C2 B5 107.0(3) . . . . ?
B4 C1 C2 B9 38.4(3) . . . . ?
B4 C1 C3 O1 102.2(3) . . . . ?
B4 C1 C3 C4 -134.6(3) . . . . ?
B4 C1 B1 C2 -32.3(3) . . . . ?
B4 C1 B1 B2 104.8(3) . . . . ?
B4 C1 B1 B5 2.7(4) . . . . ?
B4 C1 B1 B6 65.0(4) . . . . ?
B4 C1 B2 B1 -105.0(3) . . . . ?
B4 C1 B2 B3 36.9(3) . . . . ?
B4 C1 B2 B6 -65.5(4) . . . . ?
B4 C1 B2 B7 -2.8(4) . . . . ?
B4 C1 B3 B2 -141.2(3) . . . . ?
B4 C1 B3 B7 -101.7(3) . . . . ?
B4 C1 B3 B8 -39.3(3) . . . . ?
B4 C2 B1 C1 33.5(3) . . . . ?
B4 C2 B1 B2 -3.5(4) . . . . ?
B4 C2 B1 B5 -106.0(3) . . . . ?
B4 C2 B1 B6 -65.9(4) . . . . ?
B4 C2 B5 B1 107.1(3) . . . . ?
B4 C2 B5 B6 67.1(4) . . . . ?
B4 C2 B5 B9 -35.5(3) . . . . ?
B4 C2 B5 B10 4.6(4) . . . . ?
B4 C2 B9 B5 143.3(3) . . . . ?
B4 C2 B9 B8 40.2(3) . . . . ?
B4 C2 B9 B10 103.4(4) . . . . ?
B4 B3 B7 B2 -102.0(3) . . . . ?
B4 B3 B7 B6 -64.6(4) . . . . ?
B4 B3 B7 B8 36.9(3) . . . . ?
B4 B3 B7 B10 -1.3(4) . . . . ?
B4 B3 B8 B7 -138.3(3) . . . . ?
B4 B3 B8 B9 -37.9(3) . . . . ?
B4 B3 B8 B10 -100.7(4) . . . . ?
B4 B8 B9 C2 -39.9(3) . . . . ?
B4 B8 B9 B5 -100.9(3) . . . . ?
B4 B8 B9 B10 -138.3(3) . . . . ?
B4 B8 B10 B5 -0.4(5) . . . . ?
B4 B8 B10 B6 -63.9(5) . . . . ?
B4 B8 B10 B7 -101.1(3) . . . . ?
B4 B8 B10 B9 37.3(3) . . . . ?
B4 B9 B10 B5 100.8(4) . . . . ?
B4 B9 B10 B6 63.1(4) . . . . ?
B4 B9 B10 B7 -0.5(5) . . . . ?
B4 B9 B10 B8 -37.3(3) . . . . ?
B5 C2 B1 C1 139.5(3) . . . . ?
B5 C2 B1 B2 102.5(3) . . . . ?
B5 C2 B1 B6 40.1(3) . . . . ?
B5 C2 B4 C1 -103.5(3) . . . . ?
B5 C2 B4 B3 -67.6(4) . . . . ?
B5 C2 B4 B8 -4.9(4) . . . . ?
B5 C2 B4 B9 35.8(3) . . . . ?
B5 C2 B9 B4 -143.3(3) . . . . ?
B5 C2 B9 B8 -103.1(4) . . . . ?
B5 C2 B9 B10 -39.9(3) . . . . ?
B5 B1 B2 C1 97.1(3) . . . . ?
B5 B1 B2 B3 63.6(4) . . . . ?
B5 B1 B2 B6 -37.6(3) . . . . ?
B5 B1 B2 B7 0.1(4) . . . . ?
B5 B1 B6 B2 137.8(3) . . . . ?
B5 B1 B6 B7 100.5(4) . . . . ?
B5 B1 B6 B10 37.1(3) . . . . ?
B5 B6 B7 B2 101.2(3) . . . . ?
B5 B6 B7 B3 63.7(4) . . . . ?
B5 B6 B7 B8 0.1(4) . . . . ?
B5 B6 B7 B10 -37.5(3) . . . . ?
B5 B6 B10 B7 137.7(3) . . . . ?
B5 B6 B10 B8 100.8(4) . . . . ?
B5 B6 B10 B9 37.9(3) . . . . ?
B5 B9 B10 B6 -37.7(3) . . . . ?
B5 B9 B10 B7 -101.3(3) . . . . ?
B5 B9 B10 B8 -138.1(3) . . . . ?
B6 B1 B2 C1 134.8(3) . . . . ?
B6 B1 B2 B3 101.3(3) . . . . ?
B6 B1 B2 B7 37.7(3) . . . . ?
B6 B1 B5 C2 -133.8(3) . . . . ?
B6 B1 B5 B9 -100.7(4) . . . . ?
B6 B1 B5 B10 -37.4(3) . . . . ?
B6 B2 B3 C1 97.1(3) . . . . ?
B6 B2 B3 B4 62.0(4) . . . . ?
B6 B2 B3 B7 -37.6(3) . . . . ?
B6 B2 B3 B8 -1.0(4) . . . . ?
B6 B2 B7 B3 138.2(3) . . . . ?
B6 B2 B7 B8 101.3(3) . . . . ?
B6 B2 B7 B10 36.9(3) . . . . ?
B6 B5 B9 C2 -96.2(3) . . . . ?
B6 B5 B9 B4 -63.5(4) . . . . ?
B6 B5 B9 B8 -0.3(4) . . . . ?
B6 B5 B9 B10 37.7(3) . . . . ?
B6 B5 B10 B7 -37.9(3) . . . . ?
B6 B5 B10 B8 -100.8(3) . . . . ?
B6 B5 B10 B9 -137.9(3) . . . . ?
B6 B7 B8 B3 100.5(3) . . . . ?
B6 B7 B8 B4 63.2(4) . . . . ?
B6 B7 B8 B9 -0.2(4) . . . . ?
B6 B7 B8 B10 -37.2(3) . . . . ?
B6 B7 B10 B5 37.9(3) . . . . ?
B6 B7 B10 B8 138.5(3) . . . . ?
B6 B7 B10 B9 101.7(3) . . . . ?
B7 B2 B3 C1 134.7(3) . . . . ?
B7 B2 B3 B4 99.7(3) . . . . ?
B7 B2 B3 B8 36.7(3) . . . . ?
B7 B2 B6 B1 -138.0(3) . . . . ?
B7 B2 B6 B5 -100.0(3) . . . . ?
B7 B2 B6 B10 -36.9(3) . . . . ?
B7 B3 B4 C1 97.8(3) . . . . ?
B7 B3 B4 C2 62.5(4) . . . . ?
B7 B3 B4 B8 -37.1(3) . . . . ?
B7 B3 B4 B9 1.0(4) . . . . ?
B7 B3 B8 B4 138.3(3) . . . . ?
B7 B3 B8 B9 100.4(4) . . . . ?
B7 B3 B8 B10 37.6(3) . . . . ?
B7 B6 B10 B5 -137.7(3) . . . . ?
B7 B6 B10 B8 -36.9(3) . . . . ?
B7 B6 B10 B9 -99.7(4) . . . . ?
B7 B8 B9 C2 61.4(4) . . . . ?
B7 B8 B9 B4 101.2(3) . . . . ?
B7 B8 B9 B5 0.3(4) . . . . ?
B7 B8 B9 B10 -37.0(3) . . . . ?
B7 B8 B10 B5 100.7(4) . . . . ?
B7 B8 B10 B6 37.2(3) . . . . ?
B7 B8 B10 B9 138.3(3) . . . . ?
B8 B3 B4 C1 134.9(3) . . . . ?
B8 B3 B4 C2 99.6(3) . . . . ?
B8 B3 B4 B9 38.1(3) . . . . ?
B8 B3 B7 B2 -139.0(3) . . . . ?
B8 B3 B7 B6 -101.5(4) . . . . ?
B8 B3 B7 B10 -38.2(3) . . . . ?
B8 B4 B9 C2 133.5(3) . . . . ?
B8 B4 B9 B5 101.1(4) . . . . ?
B8 B4 B9 B10 37.9(3) . . . . ?
B8 B7 B10 B5 -100.7(4) . . . . ?
B8 B7 B10 B6 -138.5(3) . . . . ?
B8 B7 B10 B9 -36.8(3) . . . . ?
B8 B9 B10 B5 138.1(3) . . . . ?
B8 B9 B10 B6 100.4(3) . . . . ?
B8 B9 B10 B7 36.8(3) . . . . ?
B9 C2 B1 C1 102.9(3) . . . . ?
B9 C2 B1 B2 65.9(4) . . . . ?
B9 C2 B1 B5 -36.6(3) . . . . ?
B9 C2 B1 B6 3.5(4) . . . . ?
B9 C2 B4 C1 -139.3(3) . . . . ?
B9 C2 B4 B3 -103.4(4) . . . . ?
B9 C2 B4 B8 -40.7(3) . . . . ?
B9 C2 B5 B1 142.6(3) . . . . ?
B9 C2 B5 B6 102.6(4) . . . . ?
B9 C2 B5 B10 40.1(3) . . . . ?
B9 B4 B8 B3 -137.6(3) . . . . ?
B9 B4 B8 B7 -100.2(4) . . . . ?
B9 B4 B8 B10 -37.0(3) . . . . ?
B9 B5 B6 B1 100.8(3) . . . . ?
B9 B5 B6 B2 63.1(4) . . . . ?
B9 B5 B6 B7 0.1(4) . . . . ?
B9 B5 B6 B10 -37.5(3) . . . . ?
B9 B5 B10 B6 137.9(3) . . . . ?
B9 B5 B10 B7 100.0(4) . . . . ?
B9 B5 B10 B8 37.2(3) . . . . ?
B9 B8 B10 B5 -37.6(3) . . . . ?
B9 B8 B10 B6 -101.1(4) . . . . ?
B9 B8 B10 B7 -138.3(3) . . . . ?
B10 B5 B6 B1 138.4(3) . . . . ?
B10 B5 B6 B2 100.6(3) . . . . ?
B10 B5 B6 B7 37.7(3) . . . . ?
B10 B5 B9 C2 -133.9(3) . . . . ?
B10 B5 B9 B4 -101.2(4) . . . . ?
B10 B5 B9 B8 -38.0(3) . . . . ?
B10 B6 B7 B2 138.7(3) . . . . ?
B10 B6 B7 B3 101.2(4) . . . . ?
B10 B6 B7 B8 37.6(3) . . . . ?
B10 B7 B8 B3 137.7(3) . . . . ?
B10 B7 B8 B4 100.4(4) . . . . ?
B10 B7 B8 B9 36.9(3) . . . . ?
B10 B8 B9 C2 98.4(4) . . . . ?
B10 B8 B9 B4 138.3(3) . . . . ?
B10 B8 B9 B5 37.4(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 1.143
_oxdiff_exptl_absorpt_empirical_full_min 0.931
