data_rudi001

# start Validation Reply Form
_vrf_PLAT094_rudi001
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.13 Report
RESPONSE: An artefactual peak that does not make chemical sense 
is located near the nickel atom perhaps resulting from less-than-ideal
absorption correction.
;
# end Validation Reply Form


_audit_creation_date               2026-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C12 H18 N6 Ni, 2(C H B11 Cl11)'
_chemical_formula_sum              'C14 H20 B22 Cl22 N6 Ni'
_chemical_formula_weight           1348.79
_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' 0.0181 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'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' -3.0029 0.5091
 '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             62
_space_group_name_H-M_alt          Pnma
_space_group_name_Hall             '-P 2ac 2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'

_cell_length_a                     10.3212(3)
_cell_length_b                     13.0627(3)
_cell_length_c                     20.4914(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2762.71(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5448
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        76.00
_cell_measurement_theta_min        4.01
_shelx_estimated_absorpt_T_max     0.337
_shelx_estimated_absorpt_T_min     0.171
_exptl_absorpt_coefficient_mu      10.516
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.4058
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.5383.
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      1.621
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1316
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -3.00 0.00 -1.00 0.1090
 -1.00 -3.00 -3.00 0.0410
 -1.00 -2.00 -3.00 0.0410
 -1.00 -2.00 2.00 0.0830
 -1.00 -1.00 -3.00 0.0430
 -1.00 0.00 -3.00 0.0670
 -1.00 1.00 0.00 0.0910
 -1.00 3.00 2.00 0.0660
 0.00 -1.00 1.00 0.0550
 0.00 -3.00 -1.00 0.0450
 0.00 2.00 3.00 0.0820
 0.00 -2.00 -3.00 0.0220
 0.00 0.00 -1.00 0.0730
 0.00 0.00 1.00 0.0840
 0.00 2.00 -3.00 0.0910
 1.00 0.00 -2.00 0.0930
 1.00 2.00 2.00 0.0930
 1.00 1.00 3.00 0.0800
 1.00 0.00 3.00 0.0680
 2.00 -3.00 -2.00 0.0450
 3.00 -2.00 -3.00 0.0540

_exptl_crystal_size_max            0.259
_exptl_crystal_size_mid            0.149
_exptl_crystal_size_min            0.132
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0506
_diffrn_reflns_av_unetI/netI       0.0225
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              35499
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           74.583
_diffrn_reflns_theta_min           4.797
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device_type    'Bruker Venture Photon III'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_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                  2843
_reflns_number_total               2943
_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 V8.41 (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'XS  (Sheldrick, 2008)'
_refine_diff_density_max           2.285
_refine_diff_density_min           -0.445
_refine_diff_density_rms           0.108
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.201
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       236
_refine_ls_number_reflns           2943
_refine_ls_number_restraints       148
_refine_ls_R_factor_all            0.0429
_refine_ls_R_factor_gt             0.0417
_refine_ls_restrained_S_all        1.173
_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)+(0.0429P)²+8.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1151
_refine_ls_wR_factor_ref           0.1157
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ni1-N4_$1 \\sim Ni1-N1_$1 \\sim Ni1-N3_$1 \\sim Ni1-N2_$1
 with sigma of 0.002
 N4-C7 \\sim N1-C1 \\sim N3-C5 \\sim N2-C3
 with sigma of 0.002
 C2-C1 \\sim C8-C7 \\sim C4-C3 \\sim C6-C5
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim C7 \\sim C8 \\sim N4 \\sim N1 \\sim C1 \\sim N2 \\sim C3 \\sim C4
\\sim N3 \\sim C5 \\sim C6: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(Ni1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Ni1, C2, C1, N1, C8, C7, N4, N2, C3, C4, N3, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Ni1(0.25) N1(0.25) N2(0.5) N3(0.25) N4(0.5) C1(0.25) C2(0.25)
 H2A(0.25) H2B(0.25) H2C(0.25) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C5(0.25) C6(0.25) H6A(0.25) H6B(0.25) H6C(0.25) C7(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
6.b Boron cage BH refined with riding coordinates:
 C9(H9)
;
_atom_sites_solution_hydrogens     geom
_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
 Ni1 Ni 0.54948(13) 0.7495(7) 0.24691(6) 0.0108(3) Uani 0.25 1 d D U P A -1
 N1 N 0.6645(7) 0.754(4) 0.3296(3) 0.0181(17) Uani 0.25 1 d D U P A -1
 N2 N 0.6636(5) 0.6400(4) 0.2031(2) 0.0188(8) Uani 0.5 1 d D U P A -1
 N3 N 0.4242(7) 0.743(2) 0.1682(3) 0.0141(18) Uani 0.25 1 d D U P A -1
 N4 N 0.4382(5) 0.6386(4) 0.2913(2) 0.0175(8) Uani 0.5 1 d D U P A -1
 C1 C 0.7092(9) 0.744(3) 0.3804(4) 0.0181(17) Uani 0.25 1 d D U P A -1
 C2 C 0.7669(17) 0.761(3) 0.4460(5) 0.023(5) Uani 0.25 1 d D U P A -1
 H2A H 0.813989 0.826384 0.446299 0.035 Uiso 0.25 1 calc R U P A -1
 H2B H 0.826757 0.705271 0.456151 0.035 Uiso 0.25 1 calc R U P A -1
 H2C H 0.697802 0.763280 0.478799 0.035 Uiso 0.25 1 calc R U P A -1
 C3 C 0.7286(6) 0.5822(4) 0.1769(3) 0.0192(8) Uani 0.5 1 d D U P A -1
 C4 C 0.8158(12) 0.5111(6) 0.1411(5) 0.0209(12) Uani 0.5 1 d D U P A -1
 H4A H 0.867101 0.549827 0.109243 0.031 Uiso 0.5 1 calc R U P A -1
 H4B H 0.763849 0.459529 0.118252 0.031 Uiso 0.5 1 calc R U P A -1
 H4C H 0.874035 0.477185 0.172034 0.031 Uiso 0.5 1 calc R U P A -1
 C5 C 0.3549(8) 0.757(2) 0.1255(4) 0.0140(18) Uani 0.25 1 d D U P A -1
 C6 C 0.2627(12) 0.7632(18) 0.0699(5) 0.014(2) Uani 0.25 1 d D U P A -1
 H6A H 0.272678 0.702425 0.042341 0.021 Uiso 0.25 1 calc R U P A -1
 H6B H 0.280983 0.824730 0.044071 0.021 Uiso 0.25 1 calc R U P A -1
 H6C H 0.173856 0.766433 0.086576 0.021 Uiso 0.25 1 calc R U P A -1
 C7 C 0.3820(6) 0.5778(4) 0.3199(3) 0.0178(8) Uani 0.5 1 d D U P A -1
 C8 C 0.3034(12) 0.4987(6) 0.3540(5) 0.0195(12) Uani 0.5 1 d D U P A -1
 H8A H 0.331390 0.430470 0.339987 0.029 Uiso 0.5 1 calc R U P A -1
 H8B H 0.211708 0.508189 0.343267 0.029 Uiso 0.5 1 calc R U P A -1
 H8C H 0.315483 0.505374 0.401266 0.029 Uiso 0.5 1 calc R U P A -1
 Cl1 Cl -0.10411(10) 0.750000 0.60645(5) 0.0198(2) Uani 1 2 d S T P . .
 Cl2 Cl 0.08066(7) 0.52739(6) 0.65211(3) 0.01881(19) Uani 1 1 d . . . . .
 Cl3 Cl 0.37521(8) 0.61452(6) 0.72553(3) 0.02088(19) Uani 1 1 d . . . . .
 Cl4 Cl 0.07873(7) 0.61083(6) 0.47724(3) 0.02029(19) Uani 1 1 d . . . . .
 Cl5 Cl 0.37881(7) 0.52133(6) 0.55423(4) 0.01986(19) Uani 1 1 d . . . . .
 Cl6 Cl 0.38214(10) 0.750000 0.44824(5) 0.0187(2) Uani 1 2 d S T P . .
 Cl7 Cl 0.56878(10) 0.750000 0.60106(6) 0.0225(3) Uani 1 2 d S T P . .
 C9 C 0.1641(4) 0.750000 0.66778(19) 0.0120(8) Uani 1 2 d S T P . .
 H9 H 0.115786 0.750000 0.716707 0.014 Uiso 1 2 calc R U P . .
 B1 B 0.0670(5) 0.750000 0.6000(2) 0.0132(9) Uani 1 2 d S T P . .
 B2 B 0.1581(3) 0.6391(3) 0.62247(15) 0.0125(6) Uani 1 1 d . . . . .
 B3 B 0.3057(3) 0.6815(3) 0.65944(15) 0.0132(6) Uani 1 1 d . . . . .
 B4 B 0.1565(3) 0.6814(3) 0.53981(15) 0.0133(6) Uani 1 1 d . . . . .
 B5 B 0.3047(3) 0.6386(3) 0.57702(16) 0.0131(6) Uani 1 1 d . . . . .
 B6 B 0.3044(5) 0.750000 0.5259(2) 0.0132(9) Uani 1 2 d S T P . .
 B7 B 0.3959(5) 0.750000 0.5996(2) 0.0140(9) Uani 1 2 d S T 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
 Ni1 N1 2.069(6) . ?
 Ni1 N2 2.058(9) . ?
 Ni1 N3 2.068(5) . ?
 Ni1 N4 2.060(9) . ?
 N1 C1 1.145(5) . ?
 N2 C3 1.145(5) . ?
 N3 C5 1.145(6) . ?
 N4 C7 1.146(5) . ?
 C1 C2 1.487(8) . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C3 C4 1.487(8) . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C5 C6 1.487(8) . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 C8 1.487(8) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 Cl1 B1 1.771(5) . ?
 Cl2 B2 1.771(3) . ?
 Cl3 B3 1.765(3) . ?
 Cl4 B4 1.771(3) . ?
 Cl5 B5 1.775(4) . ?
 Cl6 B6 1.783(5) . ?
 Cl7 B7 1.785(5) . ?
 C9 H9 1.1200 . ?
 C9 B1 1.714(6) . ?
 C9 B2 1.722(4) . ?
 C9 B2 1.722(4) 8_575 ?
 C9 B3 1.722(5) . ?
 C9 B3 1.722(5) 8_575 ?
 B1 B2 1.788(4) . ?
 B1 B2 1.788(4) 8_575 ?
 B1 B4 1.782(5) 8_575 ?
 B1 B4 1.782(5) . ?
 B2 B3 1.790(5) . ?
 B2 B4 1.782(4) . ?
 B2 B5 1.776(5) . ?
 B3 B3 1.789(7) 8_575 ?
 B3 B5 1.780(5) . ?
 B3 B7 1.780(5) . ?
 B4 B4 1.793(7) 8_575 ?
 B4 B5 1.798(5) . ?
 B4 B6 1.793(5) . ?
 B5 B6 1.793(4) . ?
 B5 B7 1.794(4) . ?
 B6 B7 1.781(7) . ?

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
 N2 Ni1 N1 92.7(11) . . ?
 N2 Ni1 N3 89.5(5) . . ?
 N2 Ni1 N4 91.3(4) . . ?
 N3 Ni1 N1 176.2(4) . . ?
 N4 Ni1 N1 88.7(10) . . ?
 N4 Ni1 N3 88.1(5) . . ?
 C1 N1 Ni1 167(3) . . ?
 C3 N2 Ni1 177.2(5) . . ?
 C5 N3 Ni1 168(3) . . ?
 C7 N4 Ni1 174.9(5) . . ?
 N1 C1 C2 165(4) . . ?
 C1 C2 H2A 109.5 . . ?
 C1 C2 H2B 109.5 . . ?
 C1 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 N2 C3 C4 177.3(8) . . ?
 C3 C4 H4A 109.5 . . ?
 C3 C4 H4B 109.5 . . ?
 C3 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 N3 C5 C6 174(3) . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 N4 C7 C8 176.7(7) . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 B1 C9 H9 117.7 . . ?
 B1 C9 B2 62.71(17) . . ?
 B1 C9 B2 62.71(17) . 8_575 ?
 B1 C9 B3 114.6(3) . . ?
 B1 C9 B3 114.6(3) . 8_575 ?
 B2 C9 H9 117.8 8_575 . ?
 B2 C9 H9 117.8 . . ?
 B2 C9 B2 114.6(3) . 8_575 ?
 B3 C9 H9 117.8 8_575 . ?
 B3 C9 H9 117.8 . . ?
 B3 C9 B2 62.63(18) . . ?
 B3 C9 B2 114.5(3) 8_575 . ?
 B3 C9 B2 62.63(18) 8_575 8_575 ?
 B3 C9 B2 114.5(3) . 8_575 ?
 B3 C9 B3 62.6(3) 8_575 . ?
 Cl1 B1 B2 120.35(18) . 8_575 ?
 Cl1 B1 B2 120.34(19) . . ?
 Cl1 B1 B4 124.7(3) . . ?
 Cl1 B1 B4 124.7(3) . 8_575 ?
 C9 B1 Cl1 121.5(3) . . ?
 C9 B1 B2 58.87(17) . . ?
 C9 B1 B2 58.87(17) . 8_575 ?
 C9 B1 B4 104.9(3) . . ?
 C9 B1 B4 104.9(3) . 8_575 ?
 B2 B1 B2 108.3(3) 8_575 . ?
 B4 B1 B2 59.88(18) . . ?
 B4 B1 B2 59.87(18) 8_575 8_575 ?
 B4 B1 B2 108.3(3) . 8_575 ?
 B4 B1 B2 108.3(3) 8_575 . ?
 B4 B1 B4 60.4(3) 8_575 . ?
 Cl2 B2 B1 121.2(2) . . ?
 Cl2 B2 B3 119.6(2) . . ?
 Cl2 B2 B4 125.3(2) . . ?
 Cl2 B2 B5 124.1(2) . . ?
 C9 B2 Cl2 121.6(2) . . ?
 C9 B2 B1 58.4(2) . . ?
 C9 B2 B3 58.7(2) . . ?
 C9 B2 B4 104.6(2) . . ?
 C9 B2 B5 104.8(2) . . ?
 B1 B2 B3 107.8(2) . . ?
 B4 B2 B1 59.9(2) . . ?
 B4 B2 B3 108.3(2) . . ?
 B5 B2 B1 108.4(2) . . ?
 B5 B2 B3 59.87(18) . . ?
 B5 B2 B4 60.70(18) . . ?
 Cl3 B3 B2 121.1(2) . . ?
 Cl3 B3 B3 119.73(11) . 8_575 ?
 Cl3 B3 B5 125.1(2) . . ?
 Cl3 B3 B7 124.4(2) . . ?
 C9 B3 Cl3 121.8(2) . . ?
 C9 B3 B2 58.69(18) . . ?
 C9 B3 B3 58.70(14) . 8_575 ?
 C9 B3 B5 104.6(2) . . ?
 C9 B3 B7 104.5(2) . . ?
 B3 B3 B2 108.04(15) 8_575 . ?
 B5 B3 B2 59.70(18) . . ?
 B5 B3 B3 108.37(15) . 8_575 ?
 B5 B3 B7 60.53(19) . . ?
 B7 B3 B2 108.0(2) . . ?
 B7 B3 B3 59.84(13) . 8_575 ?
 Cl4 B4 B1 121.8(2) . . ?
 Cl4 B4 B2 122.1(2) . . ?
 Cl4 B4 B4 121.35(11) . 8_575 ?
 Cl4 B4 B5 122.0(2) . . ?
 Cl4 B4 B6 122.1(2) . . ?
 B1 B4 B4 59.80(13) . 8_575 ?
 B1 B4 B5 107.7(2) . . ?
 B1 B4 B6 107.4(2) . . ?
 B2 B4 B1 60.21(18) . . ?
 B2 B4 B4 108.06(15) . 8_575 ?
 B2 B4 B5 59.51(18) . . ?
 B2 B4 B6 107.3(3) . . ?
 B4 B4 B5 108.11(15) 8_575 . ?
 B6 B4 B4 60.00(13) . 8_575 ?
 B6 B4 B5 59.90(19) . . ?
 Cl5 B5 B2 120.5(2) . . ?
 Cl5 B5 B3 121.3(2) . . ?
 Cl5 B5 B4 121.6(2) . . ?
 Cl5 B5 B6 123.2(2) . . ?
 Cl5 B5 B7 122.8(2) . . ?
 B2 B5 B3 60.43(18) . . ?
 B2 B5 B4 59.79(18) . . ?
 B2 B5 B6 107.6(3) . . ?
 B2 B5 B7 108.0(3) . . ?
 B3 B5 B4 108.0(2) . . ?
 B3 B5 B6 107.4(2) . . ?
 B3 B5 B7 59.7(2) . . ?
 B6 B5 B4 59.9(2) . . ?
 B6 B5 B7 59.5(2) . . ?
 B7 B5 B4 107.7(2) . . ?
 Cl6 B6 B4 121.7(3) . 8_575 ?
 Cl6 B6 B4 121.7(3) . . ?
 Cl6 B6 B5 121.38(18) . . ?
 Cl6 B6 B5 121.38(18) . 8_575 ?
 B4 B6 B4 60.0(3) . 8_575 ?
 B5 B6 B4 108.3(3) . 8_575 ?
 B5 B6 B4 108.3(3) 8_575 . ?
 B5 B6 B4 60.19(18) 8_575 8_575 ?
 B5 B6 B4 60.19(18) . . ?
 B5 B6 B5 108.5(3) 8_575 . ?
 B7 B6 Cl6 121.2(3) . . ?
 B7 B6 B4 108.5(3) . 8_575 ?
 B7 B6 B4 108.5(3) . . ?
 B7 B6 B5 60.27(18) . . ?
 B7 B6 B5 60.27(18) . 8_575 ?
 Cl7 B7 B5 121.94(19) . . ?
 Cl7 B7 B5 121.94(19) . 8_575 ?
 B3 B7 Cl7 120.8(3) 8_575 . ?
 B3 B7 Cl7 120.8(3) . . ?
 B3 B7 B3 60.3(3) 8_575 . ?
 B3 B7 B5 108.1(3) 8_575 . ?
 B3 B7 B5 59.72(18) . . ?
 B3 B7 B5 59.72(18) 8_575 8_575 ?
 B3 B7 B5 108.1(3) . 8_575 ?
 B3 B7 B6 107.9(3) . . ?
 B3 B7 B6 107.8(3) 8_575 . ?
 B5 B7 B5 108.4(3) 8_575 . ?
 B6 B7 Cl7 123.0(3) . . ?
 B6 B7 B5 60.19(18) . 8_575 ?
 B6 B7 B5 60.19(18) . . ?

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
 Ni1 N1 C1 C2 -124(17) . . . . ?
 Cl1 B1 B2 Cl2 -0.4(4) . . . . ?
 Cl1 B1 B2 C9 -110.7(3) . . . . ?
 Cl1 B1 B2 B3 -143.8(3) . . . . ?
 Cl1 B1 B2 B4 115.0(3) . . . . ?
 Cl1 B1 B2 B5 152.9(3) . . . . ?
 Cl1 B1 B4 Cl4 3.4(4) . . . . ?
 Cl1 B1 B4 B2 -108.0(2) . . . . ?
 Cl1 B1 B4 B4 113.7(3) . . . 8_575 ?
 Cl1 B1 B4 B5 -145.2(2) . . . . ?
 Cl1 B1 B4 B6 151.6(2) . . . . ?
 Cl2 B2 B3 Cl3 -0.5(3) . . . . ?
 Cl2 B2 B3 C9 -111.1(3) . . . . ?
 Cl2 B2 B3 B3 -144.24(16) . . . 8_575 ?
 Cl2 B2 B3 B5 114.6(3) . . . . ?
 Cl2 B2 B3 B7 152.5(2) . . . . ?
 Cl2 B2 B4 Cl4 -2.1(4) . . . . ?
 Cl2 B2 B4 B1 108.9(3) . . . . ?
 Cl2 B2 B4 B4 146.17(19) . . . 8_575 ?
 Cl2 B2 B4 B5 -113.0(3) . . . . ?
 Cl2 B2 B4 B6 -150.5(2) . . . . ?
 Cl2 B2 B5 Cl5 3.7(4) . . . . ?
 Cl2 B2 B5 B3 -107.3(3) . . . . ?
 Cl2 B2 B5 B4 114.8(3) . . . . ?
 Cl2 B2 B5 B6 152.3(2) . . . . ?
 Cl2 B2 B5 B7 -144.8(2) . . . . ?
 Cl3 B3 B5 Cl5 -1.1(4) . . . . ?
 Cl3 B3 B5 B2 108.8(3) . . . . ?
 Cl3 B3 B5 B4 146.3(2) . . . . ?
 Cl3 B3 B5 B6 -150.5(3) . . . . ?
 Cl3 B3 B5 B7 -113.4(3) . . . . ?
 Cl3 B3 B7 Cl7 2.9(3) . . . . ?
 Cl3 B3 B7 B3 -107.3(2) . . . 8_575 ?
 Cl3 B3 B7 B5 -144.5(3) . . . 8_575 ?
 Cl3 B3 B7 B5 114.4(3) . . . . ?
 Cl3 B3 B7 B6 151.9(2) . . . . ?
 Cl4 B4 B5 Cl5 -1.6(4) . . . . ?
 Cl4 B4 B5 B2 -111.0(3) . . . . ?
 Cl4 B4 B5 B3 -148.8(2) . . . . ?
 Cl4 B4 B5 B6 111.2(3) . . . . ?
 Cl4 B4 B5 B7 148.1(3) . . . . ?
 Cl4 B4 B6 Cl6 -0.5(3) . . . . ?
 Cl4 B4 B6 B4 110.3(2) . . . 8_575 ?
 Cl4 B4 B6 B5 -111.1(3) . . . . ?
 Cl4 B4 B6 B5 147.6(2) . . . 8_575 ?
 Cl4 B4 B6 B7 -148.6(2) . . . . ?
 Cl5 B5 B6 Cl6 -0.9(5) . . . . ?
 Cl5 B5 B6 B4 147.3(2) . . . 8_575 ?
 Cl5 B5 B6 B4 110.1(3) . . . . ?
 Cl5 B5 B6 B5 -148.92(17) . . . 8_575 ?
 Cl5 B5 B6 B7 -111.5(3) . . . . ?
 Cl5 B5 B7 Cl7 -0.3(4) . . . . ?
 Cl5 B5 B7 B3 -109.8(3) . . . . ?
 Cl5 B5 B7 B3 -147.2(2) . . . 8_575 ?
 Cl5 B5 B7 B5 149.52(17) . . . 8_575 ?
 Cl5 B5 B7 B6 112.1(3) . . . . ?
 Cl6 B6 B7 Cl7 0.000(1) . . . . ?
 Cl6 B6 B7 B3 -148.14(16) . . . . ?
 Cl6 B6 B7 B3 148.14(16) . . . 8_575 ?
 Cl6 B6 B7 B5 110.79(17) . . . 8_575 ?
 Cl6 B6 B7 B5 -110.80(17) . . . . ?
 C9 B1 B2 Cl2 110.3(3) . . . . ?
 C9 B1 B2 B3 -33.0(2) . . . . ?
 C9 B1 B2 B4 -134.3(3) . . . . ?
 C9 B1 B2 B5 -96.4(3) . . . . ?
 C9 B1 B4 Cl4 150.8(2) . . . . ?
 C9 B1 B4 B2 39.36(19) . . . . ?
 C9 B1 B4 B4 -98.92(19) . . . 8_575 ?
 C9 B1 B4 B5 2.1(3) . . . . ?
 C9 B1 B4 B6 -61.0(2) . . . . ?
 C9 B2 B3 Cl3 110.6(3) . . . . ?
 C9 B2 B3 B3 -33.11(16) . . . 8_575 ?
 C9 B2 B3 B5 -134.3(2) . . . . ?
 C9 B2 B3 B7 -96.4(2) . . . . ?
 C9 B2 B4 Cl4 -150.1(2) . . . . ?
 C9 B2 B4 B1 -39.1(2) . . . . ?
 C9 B2 B4 B4 -1.8(2) . . . 8_575 ?
 C9 B2 B4 B5 99.0(3) . . . . ?
 C9 B2 B4 B6 61.5(3) . . . . ?
 C9 B2 B5 Cl5 150.2(2) . . . . ?
 C9 B2 B5 B3 39.2(2) . . . . ?
 C9 B2 B5 B4 -98.7(2) . . . . ?
 C9 B2 B5 B6 -61.1(3) . . . . ?
 C9 B2 B5 B7 1.7(3) . . . . ?
 C9 B3 B5 Cl5 -149.0(2) . . . . ?
 C9 B3 B5 B2 -39.2(2) . . . . ?
 C9 B3 B5 B4 -1.7(3) . . . . ?
 C9 B3 B5 B6 61.5(3) . . . . ?
 C9 B3 B5 B7 98.7(2) . . . . ?
 C9 B3 B7 Cl7 149.7(2) . . . . ?
 C9 B3 B7 B3 39.5(3) . . . 8_575 ?
 C9 B3 B7 B5 -98.8(2) . . . . ?
 C9 B3 B7 B5 2.4(3) . . . 8_575 ?
 C9 B3 B7 B6 -61.3(2) . . . . ?
 B1 C9 B2 Cl2 -109.7(3) . . . . ?
 B1 C9 B2 B3 142.6(3) . . . . ?
 B1 C9 B2 B4 39.8(3) . . . . ?
 B1 C9 B2 B5 102.8(3) . . . . ?
 B1 C9 B3 Cl3 -146.0(2) . . . . ?
 B1 C9 B3 B2 -36.4(2) . . . . ?
 B1 C9 B3 B3 106.2(2) . . . 8_575 ?
 B1 C9 B3 B5 3.3(3) . . . . ?
 B1 C9 B3 B7 66.1(3) . . . . ?
 B1 B2 B3 Cl3 143.5(2) . . . . ?
 B1 B2 B3 C9 32.9(2) . . . . ?
 B1 B2 B3 B3 -0.2(2) . . . 8_575 ?
 B1 B2 B3 B5 -101.4(3) . . . . ?
 B1 B2 B3 B7 -63.5(3) . . . . ?
 B1 B2 B4 Cl4 -111.0(3) . . . . ?
 B1 B2 B4 B4 37.23(18) . . . 8_575 ?
 B1 B2 B4 B5 138.0(3) . . . . ?
 B1 B2 B4 B6 100.5(3) . . . . ?
 B1 B2 B5 Cl5 -148.7(2) . . . . ?
 B1 B2 B5 B3 100.4(3) . . . . ?
 B1 B2 B5 B4 -37.6(2) . . . . ?
 B1 B2 B5 B6 0.0(3) . . . . ?
 B1 B2 B5 B7 62.8(3) . . . . ?
 B1 B4 B5 Cl5 147.0(2) . . . . ?
 B1 B4 B5 B2 37.5(2) . . . . ?
 B1 B4 B5 B3 -0.3(3) . . . . ?
 B1 B4 B5 B6 -100.3(2) . . . . ?
 B1 B4 B5 B7 -63.4(3) . . . . ?
 B1 B4 B6 Cl6 -148.7(2) . . . . ?
 B1 B4 B6 B4 -37.8(3) . . . 8_575 ?
 B1 B4 B6 B5 -0.6(3) . . . 8_575 ?
 B1 B4 B6 B5 100.7(2) . . . . ?
 B1 B4 B6 B7 63.3(3) . . . . ?
 B2 C9 B1 Cl1 -108.78(16) 8_575 . . . ?
 B2 C9 B1 Cl1 108.78(16) . . . . ?
 B2 C9 B1 B2 -142.4(3) . . . 8_575 ?
 B2 C9 B1 B2 142.4(3) 8_575 . . . ?
 B2 C9 B1 B4 102.6(3) 8_575 . . . ?
 B2 C9 B1 B4 -102.6(3) . . . 8_575 ?
 B2 C9 B1 B4 39.85(19) 8_575 . . 8_575 ?
 B2 C9 B1 B4 -39.86(19) . . . . ?
 B2 C9 B2 Cl2 -146.23(18) 8_575 . . . ?
 B2 C9 B2 B1 -36.6(3) 8_575 . . . ?
 B2 C9 B2 B3 106.0(3) 8_575 . . . ?
 B2 C9 B2 B4 3.2(4) 8_575 . . . ?
 B2 C9 B2 B5 66.2(4) 8_575 . . . ?
 B2 C9 B3 Cl3 -109.6(3) . . . . ?
 B2 C9 B3 Cl3 144.2(2) 8_575 . . . ?
 B2 C9 B3 B2 -106.2(3) 8_575 . . . ?
 B2 C9 B3 B3 142.57(19) . . . 8_575 ?
 B2 C9 B3 B3 36.38(17) 8_575 . . 8_575 ?
 B2 C9 B3 B5 39.7(2) . . . . ?
 B2 C9 B3 B5 -66.5(3) 8_575 . . . ?
 B2 C9 B3 B7 -3.7(3) 8_575 . . . ?
 B2 C9 B3 B7 102.5(2) . . . . ?
 B2 B1 B2 Cl2 143.66(18) 8_575 . . . ?
 B2 B1 B2 C9 33.3(3) 8_575 . . . ?
 B2 B1 B2 B3 0.3(4) 8_575 . . . ?
 B2 B1 B2 B4 -100.9(3) 8_575 . . . ?
 B2 B1 B2 B5 -63.0(3) 8_575 . . . ?
 B2 B1 B4 Cl4 111.4(3) . . . . ?
 B2 B1 B4 Cl4 -147.6(2) 8_575 . . . ?
 B2 B1 B4 B2 101.0(3) 8_575 . . . ?
 B2 B1 B4 B4 -37.31(15) 8_575 . . 8_575 ?
 B2 B1 B4 B4 -138.3(2) . . . 8_575 ?
 B2 B1 B4 B5 -37.2(2) . . . . ?
 B2 B1 B4 B5 63.8(3) 8_575 . . . ?
 B2 B1 B4 B6 -100.4(3) . . . . ?
 B2 B1 B4 B6 0.6(3) 8_575 . . . ?
 B2 B3 B5 Cl5 -109.8(3) . . . . ?
 B2 B3 B5 B4 37.5(2) . . . . ?
 B2 B3 B5 B6 100.7(3) . . . . ?
 B2 B3 B5 B7 137.9(3) . . . . ?
 B2 B3 B7 Cl7 -148.9(2) . . . . ?
 B2 B3 B7 B3 100.8(2) . . . 8_575 ?
 B2 B3 B7 B5 -37.5(2) . . . . ?
 B2 B3 B7 B5 63.7(3) . . . 8_575 ?
 B2 B3 B7 B6 0.0(3) . . . . ?
 B2 B4 B5 Cl5 109.4(3) . . . . ?
 B2 B4 B5 B3 -37.8(2) . . . . ?
 B2 B4 B5 B6 -137.8(2) . . . . ?
 B2 B4 B5 B7 -100.9(3) . . . . ?
 B2 B4 B6 Cl6 147.9(2) . . . . ?
 B2 B4 B6 B4 -101.2(2) . . . 8_575 ?
 B2 B4 B6 B5 37.3(2) . . . . ?
 B2 B4 B6 B5 -64.0(3) . . . 8_575 ?
 B2 B4 B6 B7 -0.1(3) . . . . ?
 B2 B5 B6 Cl6 -148.5(3) . . . . ?
 B2 B5 B6 B4 -0.3(3) . . . 8_575 ?
 B2 B5 B6 B4 -37.5(2) . . . . ?
 B2 B5 B6 B5 63.5(4) . . . 8_575 ?
 B2 B5 B6 B7 100.9(3) . . . . ?
 B2 B5 B7 Cl7 147.3(3) . . . . ?
 B2 B5 B7 B3 37.8(2) . . . . ?
 B2 B5 B7 B3 0.4(3) . . . 8_575 ?
 B2 B5 B7 B5 -62.8(4) . . . 8_575 ?
 B2 B5 B7 B6 -100.2(3) . . . . ?
 B3 C9 B1 Cl1 145.16(18) . . . . ?
 B3 C9 B1 Cl1 -145.16(18) 8_575 . . . ?
 B3 C9 B1 B2 -106.1(3) . . . 8_575 ?
 B3 C9 B1 B2 -36.4(2) 8_575 . . 8_575 ?
 B3 C9 B1 B2 106.1(3) 8_575 . . . ?
 B3 C9 B1 B2 36.4(2) . . . . ?
 B3 C9 B1 B4 66.2(2) 8_575 . . . ?
 B3 C9 B1 B4 -66.2(2) . . . 8_575 ?
 B3 C9 B1 B4 -3.5(3) . . . . ?
 B3 C9 B1 B4 3.5(3) 8_575 . . 8_575 ?
 B3 C9 B2 Cl2 107.7(3) . . . . ?
 B3 C9 B2 Cl2 144.1(2) 8_575 . . . ?
 B3 C9 B2 B1 -106.2(3) 8_575 . . . ?
 B3 C9 B2 B1 -142.6(3) . . . . ?
 B3 C9 B2 B3 36.4(2) 8_575 . . . ?
 B3 C9 B2 B4 -102.8(2) . . . . ?
 B3 C9 B2 B4 -66.4(3) 8_575 . . . ?
 B3 C9 B2 B5 -3.5(3) 8_575 . . . ?
 B3 C9 B2 B5 -39.8(2) . . . . ?
 B3 C9 B3 Cl3 107.8(2) 8_575 . . . ?
 B3 C9 B3 B2 -142.57(19) 8_575 . . . ?
 B3 C9 B3 B5 -102.9(2) 8_575 . . . ?
 B3 C9 B3 B7 -40.1(3) 8_575 . . . ?
 B3 B2 B4 Cl4 148.6(2) . . . . ?
 B3 B2 B4 B1 -100.4(3) . . . . ?
 B3 B2 B4 B4 -63.2(2) . . . 8_575 ?
 B3 B2 B4 B5 37.6(2) . . . . ?
 B3 B2 B4 B6 0.1(3) . . . . ?
 B3 B2 B5 Cl5 111.0(3) . . . . ?
 B3 B2 B5 B4 -137.9(2) . . . . ?
 B3 B2 B5 B6 -100.4(3) . . . . ?
 B3 B2 B5 B7 -37.5(2) . . . . ?
 B3 B3 B5 Cl5 149.57(17) 8_575 . . . ?
 B3 B3 B5 B2 -100.60(16) 8_575 . . . ?
 B3 B3 B5 B4 -63.1(2) 8_575 . . . ?
 B3 B3 B5 B6 0.1(3) 8_575 . . . ?
 B3 B3 B5 B7 37.28(18) 8_575 . . . ?
 B3 B3 B7 Cl7 110.2(2) 8_575 . . . ?
 B3 B3 B7 B5 -138.3(2) 8_575 . . . ?
 B3 B3 B7 B5 -37.16(16) 8_575 . . 8_575 ?
 B3 B3 B7 B6 -100.8(2) 8_575 . . . ?
 B3 B5 B6 Cl6 147.8(3) . . . . ?
 B3 B5 B6 B4 -64.0(3) . . . 8_575 ?
 B3 B5 B6 B4 -101.2(2) . . . . ?
 B3 B5 B6 B5 -0.2(4) . . . 8_575 ?
 B3 B5 B6 B7 37.2(3) . . . . ?
 B3 B5 B7 Cl7 109.5(3) . . . . ?
 B3 B5 B7 B3 -37.4(2) . . . 8_575 ?
 B3 B5 B7 B5 -100.7(3) . . . 8_575 ?
 B3 B5 B7 B6 -138.0(3) . . . . ?
 B4 B1 B2 Cl2 -115.4(3) . . . . ?
 B4 B1 B2 Cl2 -152.9(2) 8_575 . . . ?
 B4 B1 B2 C9 134.3(3) . . . . ?
 B4 B1 B2 C9 96.7(3) 8_575 . . . ?
 B4 B1 B2 B3 63.7(3) 8_575 . . . ?
 B4 B1 B2 B3 101.3(2) . . . . ?
 B4 B1 B2 B4 -37.5(2) 8_575 . . . ?
 B4 B1 B2 B5 37.9(2) . . . . ?
 B4 B1 B2 B5 0.4(3) 8_575 . . . ?
 B4 B1 B4 Cl4 -110.3(2) 8_575 . . . ?
 B4 B1 B4 B2 138.3(2) 8_575 . . . ?
 B4 B1 B4 B5 101.1(2) 8_575 . . . ?
 B4 B1 B4 B6 37.9(3) 8_575 . . . ?
 B4 B2 B3 Cl3 -153.1(2) . . . . ?
 B4 B2 B3 C9 96.3(3) . . . . ?
 B4 B2 B3 B3 63.2(2) . . . 8_575 ?
 B4 B2 B3 B5 -38.0(2) . . . . ?
 B4 B2 B3 B7 -0.1(3) . . . . ?
 B4 B2 B5 Cl5 -111.1(3) . . . . ?
 B4 B2 B5 B3 137.9(2) . . . . ?
 B4 B2 B5 B6 37.5(2) . . . . ?
 B4 B2 B5 B7 100.4(3) . . . . ?
 B4 B4 B5 Cl5 -149.86(17) 8_575 . . . ?
 B4 B4 B5 B2 100.71(16) 8_575 . . . ?
 B4 B4 B5 B3 62.9(2) 8_575 . . . ?
 B4 B4 B5 B6 -37.10(17) 8_575 . . . ?
 B4 B4 B5 B7 -0.2(2) 8_575 . . . ?
 B4 B4 B6 Cl6 -110.9(3) 8_575 . . . ?
 B4 B4 B6 B5 138.5(2) 8_575 . . . ?
 B4 B4 B6 B5 37.24(16) 8_575 . . 8_575 ?
 B4 B4 B6 B7 101.13(19) 8_575 . . . ?
 B4 B5 B6 Cl6 -111.1(3) . . . . ?
 B4 B5 B6 B4 37.2(2) . . . 8_575 ?
 B4 B5 B6 B5 101.0(3) . . . 8_575 ?
 B4 B5 B6 B7 138.4(3) . . . . ?
 B4 B5 B7 Cl7 -149.5(3) . . . . ?
 B4 B5 B7 B3 63.6(3) . . . 8_575 ?
 B4 B5 B7 B3 101.0(2) . . . . ?
 B4 B5 B7 B5 0.3(4) . . . 8_575 ?
 B4 B5 B7 B6 -37.1(3) . . . . ?
 B4 B6 B7 Cl7 148.18(16) . . . . ?
 B4 B6 B7 Cl7 -148.18(16) 8_575 . . . ?
 B4 B6 B7 B3 -63.7(2) . . . 8_575 ?
 B4 B6 B7 B3 0.0(3) . . . . ?
 B4 B6 B7 B3 63.7(2) 8_575 . . . ?
 B4 B6 B7 B3 0.0(3) 8_575 . . 8_575 ?
 B4 B6 B7 B5 -101.0(3) . . . 8_575 ?
 B4 B6 B7 B5 101.0(3) 8_575 . . . ?
 B4 B6 B7 B5 -37.4(2) 8_575 . . 8_575 ?
 B4 B6 B7 B5 37.4(2) . . . . ?
 B5 B2 B3 Cl3 -115.1(3) . . . . ?
 B5 B2 B3 C9 134.3(2) . . . . ?
 B5 B2 B3 B3 101.16(16) . . . 8_575 ?
 B5 B2 B3 B7 37.9(2) . . . . ?
 B5 B2 B4 Cl4 111.0(3) . . . . ?
 B5 B2 B4 B1 -138.0(3) . . . . ?
 B5 B2 B4 B4 -100.80(16) . . . 8_575 ?
 B5 B2 B4 B6 -37.5(2) . . . . ?
 B5 B3 B7 Cl7 -111.4(2) . . . . ?
 B5 B3 B7 B3 138.3(2) . . . 8_575 ?
 B5 B3 B7 B5 101.2(3) . . . 8_575 ?
 B5 B3 B7 B6 37.55(19) . . . . ?
 B5 B4 B6 Cl6 110.6(2) . . . . ?
 B5 B4 B6 B4 -138.5(2) . . . 8_575 ?
 B5 B4 B6 B5 -101.3(3) . . . 8_575 ?
 B5 B4 B6 B7 -37.42(19) . . . . ?
 B5 B6 B7 Cl7 -110.79(17) 8_575 . . . ?
 B5 B6 B7 Cl7 110.80(17) . . . . ?
 B5 B6 B7 B3 37.3(2) 8_575 . . 8_575 ?
 B5 B6 B7 B3 -37.3(2) . . . . ?
 B5 B6 B7 B3 -101.1(3) . . . 8_575 ?
 B5 B6 B7 B3 101.1(3) 8_575 . . . ?
 B5 B6 B7 B5 138.4(3) 8_575 . . . ?
 B5 B6 B7 B5 -138.4(3) . . . 8_575 ?
 B6 B4 B5 Cl5 -112.8(3) . . . . ?
 B6 B4 B5 B2 137.8(2) . . . . ?
 B6 B4 B5 B3 100.0(3) . . . . ?
 B6 B4 B5 B7 36.9(2) . . . . ?
 B6 B5 B7 Cl7 -112.5(4) . . . . ?
 B6 B5 B7 B3 138.0(3) . . . . ?
 B6 B5 B7 B3 100.6(3) . . . 8_575 ?
 B6 B5 B7 B5 37.4(3) . . . 8_575 ?
 B7 B3 B5 Cl5 112.3(3) . . . . ?
 B7 B3 B5 B2 -137.9(3) . . . . ?
 B7 B3 B5 B4 -100.4(3) . . . . ?
 B7 B3 B5 B6 -37.1(3) . . . . ?
 B7 B5 B6 Cl6 110.5(4) . . . . ?
 B7 B5 B6 B4 -101.3(3) . . . 8_575 ?
 B7 B5 B6 B4 -138.4(3) . . . . ?
 B7 B5 B6 B5 -37.4(3) . . . 8_575 ?

_olex2_submission_special_instructions  'No special instructions were received'
