# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_spok203_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2135549'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California San Diego
United States of America
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B18 Br2 H20, C6 H6'
_chemical_formula_sum            'C6 H26 B18 Br2'
_chemical_formula_weight         452.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.6214(7)
_cell_length_b                   10.4194(3)
_cell_length_c                   10.7159(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.341(2)
_cell_angle_gamma                90
_cell_volume                     2051.57(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.3330
_exptl_absorpt_correction_T_min  0.2770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0565 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8318.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2083
_reflns_number_total             2266
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+2.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4A)
2.b Boron cage BH refined with riding coordinates:
 B3(H3), B6(H6), B9(H9)
;
_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
Br1 Br 0.60434(2) 0.81602(2) 0.86436(2) 0.01612(8) Uani 1 1 d . . . . .
B1 B 0.63926(11) 0.79087(18) 0.70254(19) 0.0105(4) Uani 1 1 d . . . . .
B2 B 0.59499(11) 0.8563(2) 0.56376(19) 0.0123(4) Uani 1 1 d . . . . .
H2A H 0.5477(12) 0.914(2) 0.548(2) 0.016(5) Uiso 1 1 d . . . . .
H2B H 0.6440(11) 0.9029(19) 0.5201(19) 0.010(5) Uiso 1 1 d . . . . .
H2C H 0.5878(13) 0.760(2) 0.488(2) 0.021(6) Uiso 1 1 d . . . . .
B3 B 0.67847(10) 0.63988(19) 0.67446(18) 0.0101(4) Uani 1 1 d . . . . .
H3 H 0.675618 0.562462 0.745996 0.012 Uiso 1 1 calc R U . . .
B4 B 0.59642(11) 0.68409(18) 0.5797(2) 0.0118(4) Uani 1 1 d . . . . .
H4 H 0.5480(12) 0.6336(19) 0.578(2) 0.011(5) Uiso 1 1 d . . . . .
B5 B 0.67478(11) 0.58852(19) 0.51743(19) 0.0112(4) Uani 1 1 d . . . . .
H5A H 0.6637(12) 0.494(2) 0.492(2) 0.019(5) Uiso 1 1 d . . . . .
H5B H 0.6685(12) 0.653(2) 0.417(2) 0.016(5) Uiso 1 1 d . . . . .
B6 B 0.75802(11) 0.64886(19) 0.60634(18) 0.0104(4) Uani 1 1 d . . . . .
H6 H 0.806351 0.586452 0.639332 0.012 Uiso 1 1 calc R U . . .
B7 B 0.73731(11) 0.68624(17) 0.44398(19) 0.0093(4) Uani 1 1 d . . . . .
B8 B 0.81479(11) 0.59240(19) 0.37656(18) 0.0115(4) Uani 1 1 d . . . . .
H8 H 0.8019(12) 0.493(2) 0.351(2) 0.016(5) Uiso 1 1 d . . . . .
B9 B 0.76472(11) 0.72060(19) 0.29827(18) 0.0106(4) Uani 1 1 d . . . . .
H9 H 0.726081 0.697117 0.209833 0.013 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.5963(3) 0.250000 0.0178(5) Uani 1 2 d S T P . .
H1 H 0.500000 0.505146 0.250001 0.021 Uiso 1 2 calc R U P . .
C2 C 0.44802(11) 0.66283(18) 0.30333(19) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.412652 0.617191 0.340389 0.021 Uiso 1 1 calc R U . . .
C3 C 0.44763(11) 0.79607(18) 0.30258(18) 0.0161(4) Uani 1 1 d . . . . .
H3A H 0.411559 0.841523 0.338020 0.019 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.8631(3) 0.250000 0.0163(5) Uani 1 2 d S T P . .
H4A H 0.500001 0.954227 0.250001 0.020 Uiso 1 2 calc R U P . .


_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
Br1 B1 1.9658(19) . ?
B1 B2 1.720(3) . ?
B1 B3 1.781(3) . ?
B1 B4 1.807(3) . ?
B1 B8 1.779(3) 7_666 ?
B1 B9 1.794(3) 7_666 ?
B2 H2A 1.06(2) . ?
B2 H2B 1.19(2) . ?
B2 H2C 1.28(2) . ?
B2 B4 1.802(3) . ?
B2 B8 1.780(3) 7_666 ?
B3 H3 1.1200 . ?
B3 B4 1.753(3) . ?
B3 B5 1.756(3) . ?
B3 B6 1.757(3) . ?
B3 B9 1.794(3) 7_666 ?
B4 H2C 1.25(2) . ?
B4 H4 1.04(2) . ?
B4 B5 1.970(3) . ?
B5 H5A 1.04(2) . ?
B5 H5B 1.26(2) . ?
B5 B6 1.796(3) . ?
B5 B7 1.819(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.763(3) . ?
B6 B7 1.807(3) 7_666 ?
B6 B9 1.793(3) 7_666 ?
B7 H5B 1.31(2) . ?
B7 B7 1.802(4) 7_666 ?
B7 B8 1.974(3) . ?
B7 B9 1.757(3) . ?
B8 H8 1.09(2) . ?
B8 B9 1.762(3) . ?
B9 H9 1.1200 . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C1 C2 1.387(2) 2_655 ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4A 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
B2 B1 Br1 121.95(12) . . ?
B2 B1 B3 110.87(14) . . ?
B2 B1 B4 61.39(11) . . ?
B2 B1 B8 61.14(12) . 7_666 ?
B2 B1 B9 111.13(14) . 7_666 ?
B3 B1 Br1 118.05(12) . . ?
B3 B1 B4 58.51(11) . . ?
B3 B1 B9 60.25(11) . 7_666 ?
B4 B1 Br1 123.68(12) . . ?
B8 B1 Br1 125.64(12) 7_666 . ?
B8 B1 B3 106.34(13) 7_666 . ?
B8 B1 B4 105.27(13) 7_666 . ?
B8 B1 B9 59.08(11) 7_666 7_666 ?
B9 B1 Br1 119.07(13) 7_666 . ?
B9 B1 B4 106.14(13) 7_666 . ?
B1 B2 H2A 129.6(11) . . ?
B1 B2 H2B 102.1(10) . . ?
B1 B2 H2C 102.7(10) . . ?
B1 B2 B4 61.70(12) . . ?
B1 B2 B8 61.08(12) . 7_666 ?
H2A B2 H2B 112.1(15) . . ?
H2A B2 H2C 110.0(16) . . ?
H2B B2 H2C 94.6(14) . . ?
B4 B2 H2A 125.4(12) . . ?
B4 B2 H2B 116.2(10) . . ?
B4 B2 H2C 43.7(10) . . ?
B8 B2 H2A 127.1(12) 7_666 . ?
B8 B2 H2B 44.1(10) 7_666 . ?
B8 B2 H2C 117.2(10) 7_666 . ?
B8 B2 B4 105.45(14) 7_666 . ?
B1 B3 H3 117.0 . . ?
B1 B3 B9 60.23(11) . 7_666 ?
B4 B3 B1 61.51(11) . . ?
B4 B3 H3 116.9 . . ?
B4 B3 B5 68.30(12) . . ?
B4 B3 B6 117.36(14) . . ?
B4 B3 B9 108.47(14) . 7_666 ?
B5 B3 B1 118.54(14) . . ?
B5 B3 H3 115.9 . . ?
B5 B3 B6 61.50(11) . . ?
B5 B3 B9 109.47(13) . 7_666 ?
B6 B3 B1 114.81(14) . . ?
B6 B3 H3 117.4 . . ?
B6 B3 B9 60.64(11) . 7_666 ?
B9 B3 H3 124.4 7_666 . ?
B1 B4 H2C 99.7(11) . . ?
B1 B4 H4 126.8(11) . . ?
B1 B4 B5 107.11(13) . . ?
B2 B4 B1 56.91(11) . . ?
B2 B4 H2C 45.4(11) . . ?
B2 B4 H4 120.1(11) . . ?
B2 B4 B5 118.13(13) . . ?
H2C B4 H4 108.0(16) . . ?
B3 B4 B1 59.98(11) . . ?
B3 B4 B2 108.33(14) . . ?
B3 B4 H2C 127.6(11) . . ?
B3 B4 H4 123.1(12) . . ?
B3 B4 B5 55.92(10) . . ?
B5 B4 H2C 93.5(11) . . ?
B5 B4 H4 115.3(11) . . ?
B3 B5 B4 55.78(10) . . ?
B3 B5 H5A 121.5(12) . . ?
B3 B5 H5B 129.6(10) . . ?
B3 B5 B6 59.27(11) . . ?
B3 B5 B7 108.40(14) . . ?
B4 B5 H5A 116.5(12) . . ?
B4 B5 H5B 92.7(10) . . ?
H5A B5 H5B 107.2(16) . . ?
B6 B5 B4 105.45(13) . . ?
B6 B5 H5A 126.3(13) . . ?
B6 B5 H5B 102.5(10) . . ?
B6 B5 B7 58.38(11) . . ?
B7 B5 B4 115.14(13) . . ?
B7 B5 H5A 122.0(12) . . ?
B7 B5 H5B 46.1(10) . . ?
B3 B6 B5 59.24(11) . . ?
B3 B6 H6 121.8 . . ?
B3 B6 B7 105.02(13) . 7_666 ?
B3 B6 B7 110.94(14) . . ?
B3 B6 B9 60.69(11) . 7_666 ?
B5 B6 H6 123.0 . . ?
B5 B6 B7 104.69(13) . 7_666 ?
B7 B6 B5 61.46(11) . . ?
B7 B6 H6 124.8 7_666 . ?
B7 B6 H6 118.4 . . ?
B7 B6 B7 60.59(12) . 7_666 ?
B7 B6 B9 111.15(14) . 7_666 ?
B9 B6 B5 107.73(13) 7_666 . ?
B9 B6 H6 120.8 7_666 . ?
B9 B6 B7 58.40(11) 7_666 7_666 ?
B5 B7 H5B 43.7(10) . . ?
B5 B7 B8 115.99(12) . . ?
B6 B7 B5 136.59(14) 7_666 . ?
B6 B7 B5 60.16(11) . . ?
B6 B7 H5B 106.0(10) 7_666 . ?
B6 B7 H5B 101.9(10) . . ?
B6 B7 B6 119.41(12) . 7_666 ?
B6 B7 B7 60.90(13) . 7_666 ?
B6 B7 B8 101.30(13) . . ?
B6 B7 B8 106.75(12) 7_666 . ?
B7 B7 B5 103.98(16) 7_666 . ?
B7 B7 H5B 118.6(10) 7_666 . ?
B7 B7 B6 58.50(12) 7_666 7_666 ?
B7 B7 B8 118.74(17) 7_666 . ?
B8 B7 H5B 122.4(9) . . ?
B9 B7 B5 142.88(15) . . ?
B9 B7 H5B 105.9(10) . . ?
B9 B7 B6 60.39(11) . 7_666 ?
B9 B7 B6 150.86(15) . . ?
B9 B7 B7 111.06(16) . 7_666 ?
B9 B7 B8 55.98(10) . . ?
B1 B8 B2 57.79(11) 7_666 7_666 ?
B1 B8 B7 105.81(13) 7_666 . ?
B1 B8 H8 129.5(11) 7_666 . ?
B2 B8 B7 115.02(13) 7_666 . ?
B2 B8 H8 122.2(12) 7_666 . ?
B7 B8 H8 114.7(11) . . ?
B9 B8 B1 60.87(11) . 7_666 ?
B9 B8 B2 109.82(14) . 7_666 ?
B9 B8 B7 55.74(10) . . ?
B9 B8 H8 121.7(12) . . ?
B1 B9 B3 59.52(11) 7_666 7_666 ?
B1 B9 H9 119.0 7_666 . ?
B3 B9 H9 126.6 7_666 . ?
B6 B9 B1 112.41(14) 7_666 7_666 ?
B6 B9 B3 58.66(11) 7_666 7_666 ?
B6 B9 H9 118.0 7_666 . ?
B7 B9 B1 115.12(14) . 7_666 ?
B7 B9 B3 105.61(13) . 7_666 ?
B7 B9 B6 61.20(10) . 7_666 ?
B7 B9 B8 68.28(11) . . ?
B7 B9 H9 117.9 . . ?
B8 B9 B1 60.05(11) . 7_666 ?
B8 B9 B3 106.52(14) . 7_666 ?
B8 B9 B6 117.35(14) . 7_666 ?
B8 B9 H9 117.1 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 H1 120.0 2_655 . ?
C2 C1 C2 120.0(2) 2_655 . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.04(18) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.06(18) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C3 119.8(2) . 2_655 ?
C3 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 2_655 . ?

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
Br1 B1 B2 B4 -113.84(15) . . . . ?
Br1 B1 B2 B8 116.12(15) . . . 7_666 ?
Br1 B1 B3 B4 114.23(14) . . . . ?
Br1 B1 B3 B5 153.51(13) . . . . ?
Br1 B1 B3 B6 -136.80(13) . . . . ?
Br1 B1 B3 B9 -109.25(15) . . . 7_666 ?
Br1 B1 B4 B2 111.16(16) . . . . ?
Br1 B1 B4 B3 -104.75(15) . . . . ?
Br1 B1 B4 B5 -136.00(13) . . . . ?
B1 B2 B4 B3 -32.33(13) . . . . ?
B1 B2 B4 B5 -92.85(16) . . . . ?
B1 B3 B4 B2 31.17(12) . . . . ?
B1 B3 B4 B5 143.23(13) . . . . ?
B1 B3 B5 B4 -36.79(13) . . . . ?
B1 B3 B5 B6 104.37(16) . . . . ?
B1 B3 B5 B7 71.58(18) . . . . ?
B1 B3 B6 B5 -110.36(16) . . . . ?
B1 B3 B6 B7 -75.76(18) . . . . ?
B1 B3 B6 B7 -11.97(19) . . . 7_666 ?
B1 B3 B6 B9 27.43(14) . . . 7_666 ?
B1 B8 B9 B3 -38.59(12) 7_666 . . 7_666 ?
B1 B8 B9 B6 -101.38(16) 7_666 . . 7_666 ?
B1 B8 B9 B7 -139.20(14) 7_666 . . . ?
B2 B1 B3 B4 -33.43(14) . . . . ?
B2 B1 B3 B5 5.9(2) . . . . ?
B2 B1 B3 B6 75.54(18) . . . . ?
B2 B1 B3 B9 103.09(15) . . . 7_666 ?
B2 B1 B4 B3 144.10(14) . . . . ?
B2 B1 B4 B5 112.85(14) . . . . ?
B2 B8 B9 B1 31.83(13) 7_666 . . 7_666 ?
B2 B8 B9 B3 -6.76(17) 7_666 . . 7_666 ?
B2 B8 B9 B6 -69.55(18) 7_666 . . 7_666 ?
B2 B8 B9 B7 -107.37(14) 7_666 . . . ?
B3 B1 B2 B4 32.35(13) . . . . ?
B3 B1 B2 B8 -97.68(14) . . . 7_666 ?
B3 B1 B4 B2 -144.10(14) . . . . ?
B3 B1 B4 B5 -31.25(12) . . . . ?
B3 B5 B6 B7 -98.96(14) . . . 7_666 ?
B3 B5 B6 B7 -142.87(14) . . . . ?
B3 B5 B6 B9 -37.96(13) . . . 7_666 ?
B3 B5 B7 B6 -69.4(2) . . . 7_666 ?
B3 B5 B7 B6 33.15(13) . . . . ?
B3 B5 B7 B7 -10.8(2) . . . 7_666 ?
B3 B5 B7 B8 121.52(15) . . . . ?
B3 B5 B7 B9 -171.3(2) . . . . ?
B3 B6 B7 B5 -33.73(13) . . . . ?
B3 B6 B7 B6 95.91(16) . . . 7_666 ?
B3 B6 B7 B7 95.91(16) . . . 7_666 ?
B3 B6 B7 B8 -147.35(13) . . . . ?
B3 B6 B7 B9 177.1(3) . . . . ?
B4 B1 B2 B8 -130.03(13) . . . 7_666 ?
B4 B1 B3 B5 39.28(14) . . . . ?
B4 B1 B3 B6 108.98(16) . . . . ?
B4 B1 B3 B9 136.52(14) . . . 7_666 ?
B4 B3 B5 B6 141.17(14) . . . . ?
B4 B3 B5 B7 108.37(14) . . . . ?
B4 B3 B6 B5 -40.99(15) . . . . ?
B4 B3 B6 B7 57.40(18) . . . 7_666 ?
B4 B3 B6 B7 -6.4(2) . . . . ?
B4 B3 B6 B9 96.79(16) . . . 7_666 ?
B4 B5 B6 B3 32.54(12) . . . . ?
B4 B5 B6 B7 -110.33(13) . . . . ?
B4 B5 B6 B7 -66.42(15) . . . 7_666 ?
B4 B5 B6 B9 -5.42(16) . . . 7_666 ?
B4 B5 B7 B6 -9.3(3) . . . 7_666 ?
B4 B5 B7 B6 93.24(15) . . . . ?
B4 B5 B7 B7 49.3(2) . . . 7_666 ?
B4 B5 B7 B8 -178.39(13) . . . . ?
B4 B5 B7 B9 -111.2(2) . . . . ?
B5 B3 B4 B1 -143.23(13) . . . . ?
B5 B3 B4 B2 -112.06(14) . . . . ?
B5 B3 B6 B7 98.39(14) . . . 7_666 ?
B5 B3 B6 B7 34.59(13) . . . . ?
B5 B3 B6 B9 137.79(14) . . . 7_666 ?
B5 B6 B7 B6 129.64(16) . . . 7_666 ?
B5 B6 B7 B7 129.64(16) . . . 7_666 ?
B5 B6 B7 B8 -113.61(13) . . . . ?
B5 B6 B7 B9 -149.2(3) . . . . ?
B5 B7 B9 B1 -127.8(2) . . . 7_666 ?
B5 B7 B9 B3 169.0(2) . . . 7_666 ?
B5 B7 B9 B6 129.3(3) . . . 7_666 ?
B5 B7 B9 B8 -89.1(2) . . . . ?
B6 B3 B4 B1 -104.88(16) . . . . ?
B6 B3 B4 B2 -73.72(18) . . . . ?
B6 B3 B4 B5 38.35(14) . . . . ?
B6 B3 B5 B4 -141.17(14) . . . . ?
B6 B3 B5 B7 -32.80(13) . . . . ?
B6 B5 B7 B6 -102.5(2) . . . 7_666 ?
B6 B5 B7 B7 -43.90(15) . . . 7_666 ?
B6 B5 B7 B8 88.37(15) . . . . ?
B6 B5 B7 B9 155.6(3) . . . . ?
B6 B7 B9 B1 102.87(16) 7_666 . . 7_666 ?
B6 B7 B9 B1 4.8(4) . . . 7_666 ?
B6 B7 B9 B3 39.66(13) 7_666 . . 7_666 ?
B6 B7 B9 B3 -58.4(3) . . . 7_666 ?
B6 B7 B9 B6 -98.1(3) . . . 7_666 ?
B6 B7 B9 B8 141.58(14) 7_666 . . . ?
B6 B7 B9 B8 43.5(3) . . . . ?
B7 B5 B6 B3 142.87(14) . . . . ?
B7 B5 B6 B7 43.91(14) . . . 7_666 ?
B7 B5 B6 B9 104.91(14) . . . 7_666 ?
B7 B6 B7 B5 -129.64(16) 7_666 . . . ?
B7 B6 B7 B6 0.002(1) 7_666 . . 7_666 ?
B7 B6 B7 B8 116.74(16) 7_666 . . . ?
B7 B6 B7 B9 81.2(3) 7_666 . . . ?
B7 B7 B9 B1 72.5(2) 7_666 . . 7_666 ?
B7 B7 B9 B3 9.3(2) 7_666 . . 7_666 ?
B7 B7 B9 B6 -30.37(16) 7_666 . . 7_666 ?
B7 B7 B9 B8 111.21(19) 7_666 . . . ?
B7 B8 B9 B1 139.20(14) . . . 7_666 ?
B7 B8 B9 B3 100.60(14) . . . 7_666 ?
B7 B8 B9 B6 37.82(13) . . . 7_666 ?
B8 B1 B2 B4 130.03(13) 7_666 . . . ?
B8 B1 B3 B4 -98.18(15) 7_666 . . . ?
B8 B1 B3 B5 -58.90(19) 7_666 . . . ?
B8 B1 B3 B6 10.80(19) 7_666 . . . ?
B8 B1 B3 B9 38.35(13) 7_666 . . 7_666 ?
B8 B1 B4 B2 -44.03(13) 7_666 . . . ?
B8 B1 B4 B3 100.07(14) 7_666 . . . ?
B8 B1 B4 B5 68.81(15) 7_666 . . . ?
B8 B2 B4 B1 44.05(12) 7_666 . . . ?
B8 B2 B4 B3 11.72(17) 7_666 . . . ?
B8 B2 B4 B5 -48.80(19) 7_666 . . . ?
B8 B7 B9 B1 -38.71(13) . . . 7_666 ?
B8 B7 B9 B3 -101.92(14) . . . 7_666 ?
B8 B7 B9 B6 -141.58(14) . . . 7_666 ?
B9 B1 B2 B4 97.39(15) 7_666 . . . ?
B9 B1 B2 B8 -32.64(13) 7_666 . . 7_666 ?
B9 B1 B3 B4 -136.52(14) 7_666 . . . ?
B9 B1 B3 B5 -97.24(16) 7_666 . . . ?
B9 B1 B3 B6 -27.55(14) 7_666 . . . ?
B9 B1 B4 B2 -105.65(15) 7_666 . . . ?
B9 B1 B4 B3 38.45(13) 7_666 . . . ?
B9 B1 B4 B5 7.20(17) 7_666 . . . ?
B9 B3 B4 B1 -39.03(13) 7_666 . . . ?
B9 B3 B4 B2 -7.86(18) 7_666 . . . ?
B9 B3 B4 B5 104.20(14) 7_666 . . . ?
B9 B3 B5 B4 -102.77(15) 7_666 . . . ?
B9 B3 B5 B6 38.40(13) 7_666 . . . ?
B9 B3 B5 B7 5.60(18) 7_666 . . . ?
B9 B3 B6 B5 -137.79(14) 7_666 . . . ?
B9 B3 B6 B7 -39.40(13) 7_666 . . 7_666 ?
B9 B3 B6 B7 -103.19(15) 7_666 . . . ?
B9 B6 B7 B5 -99.29(15) 7_666 . . . ?
B9 B6 B7 B6 30.36(16) 7_666 . . 7_666 ?
B9 B6 B7 B7 30.36(16) 7_666 . . 7_666 ?
B9 B6 B7 B8 147.10(13) 7_666 . . . ?
B9 B6 B7 B9 111.5(3) 7_666 . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C1 C2 C3 0.46(14) 2_655 . . . ?
C2 C3 C4 C3 0.47(14) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
