# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2375703'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_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        TT-274
_chemical_formula_moiety         'C30 H56 B2 Cl6 N6 O2 P2'
_chemical_formula_sum            'C30 H56 B2 Cl6 N6 O2 P2'
_chemical_formula_weight         829.06
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.9165(4)
_cell_length_b                   10.3070(4)
_cell_length_c                   11.5166(5)
_cell_angle_alpha                115.6440(10)
_cell_angle_beta                 92.465(2)
_cell_angle_gamma                97.618(2)
_cell_volume                     1045.14(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      4.29
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1362 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.6418. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12580
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.577
_diffrn_reflns_theta_min         4.527
_diffrn_ambient_temperature      123
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3560
_reflns_number_total             4054
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.178
_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)+(0.0600P)²+3.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C13 \\sim C12S-C13S
 with sigma of 0.0001
 C13-C14 \\sim C13S-C14S
 with sigma of 0.0001
 C14-C15 \\sim C14S-C15S
 with sigma of 0.0001
 N2-C12 \\sim N2-C12S
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
C13 \\sim C13S: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.005
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C13S) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C13S)=Sof(H13C)=Sof(H13D)=Sof(C14S)=Sof(H14C)=Sof(H14D)=Sof(C15S)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C12S)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C13(H13A,
 H13B), C14(H14A,H14B), C13S(H13C,H13D), C14S(H14C,H14D), C12(H12A,H12B),
 C12S(H12C,H12D)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C),
 C15S(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.54544(10) 0.66763(9) 0.74082(8) 0.0293(2) Uani 1 1 d . U . . .
Cl2 Cl 0.32603(13) 0.52173(10) 0.84530(9) 0.0458(3) Uani 1 1 d . U . . .
Cl3 Cl 0.26320(11) 0.56968(10) 0.60893(11) 0.0406(3) Uani 1 1 d . U . . .
P1 P 0.35503(7) -0.06079(8) 0.37251(7) 0.01312(19) Uani 1 1 d . U . . .
O1 O 0.2093(2) -0.1072(3) 0.3751(2) 0.0240(5) Uani 1 1 d . U . . .
N1 N 0.3634(2) 0.2410(3) 0.5182(2) 0.0131(4) Uani 1 1 d . U . . .
N2 N 0.5381(3) 0.3148(3) 0.6637(2) 0.0164(5) Uani 1 1 d D U . . .
N3 N 0.3916(3) -0.0611(3) 0.2351(2) 0.0191(5) Uani 1 1 d . U . . .
C1 C 0.4334(3) 0.3600(3) 0.6196(3) 0.0153(5) Uani 1 1 d . U . . .
C2 C 0.4228(3) 0.1191(3) 0.4978(3) 0.0109(5) Uani 1 1 d . U . . .
C3 C 0.5328(3) 0.1656(3) 0.5901(3) 0.0126(5) Uani 1 1 d . U . . .
C4 C 0.2351(3) 0.2303(4) 0.4411(3) 0.0179(6) Uani 1 1 d . U . . .
H4A H 0.2274 0.1452 0.3551 0.022 Uiso 1 1 calc R . . . .
H4B H 0.2389 0.3191 0.4274 0.022 Uiso 1 1 calc R . . . .
C5 C 0.1084(4) 0.2138(4) 0.5078(4) 0.0283(7) Uani 1 1 d . U . . .
H5A H 0.0978 0.1192 0.5123 0.034 Uiso 1 1 calc R . . . .
H5B H 0.1198 0.2928 0.5974 0.034 Uiso 1 1 calc R . . . .
C6 C -0.0193(4) 0.2205(6) 0.4331(5) 0.0452(9) Uani 1 1 d . U . . .
H6A H -0.0984 0.2186 0.4824 0.054 Uiso 1 1 calc R . . . .
H6B H -0.0065 0.3146 0.4277 0.054 Uiso 1 1 calc R . . . .
C7 C -0.0523(5) 0.0983(7) 0.2984(5) 0.0604(12) Uani 1 1 d . U . . .
H7A H 0.0197 0.1070 0.2453 0.091 Uiso 1 1 calc GR . . . .
H7B H -0.1403 0.1037 0.2600 0.091 Uiso 1 1 calc GR . . . .
H7C H -0.0581 0.0045 0.3020 0.091 Uiso 1 1 calc GR . . . .
C8 C 0.2857(4) -0.1273(4) 0.1221(3) 0.0299(8) Uani 1 1 d . U . . .
H8A H 0.1968 -0.1507 0.1506 0.036 Uiso 1 1 calc R . . . .
H8B H 0.3097 -0.2199 0.0579 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2702(5) -0.0282(4) 0.0574(4) 0.0383(10) Uani 1 1 d . U . . .
H9A H 0.2016 -0.0788 -0.0186 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.3582 -0.0031 0.0303 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.2407 0.0612 0.1189 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.5343(4) -0.0259(4) 0.2145(3) 0.0222(6) Uani 1 1 d . U . . .
H10A H 0.5903 0.0269 0.2999 0.027 Uiso 1 1 calc R . . . .
H10B H 0.5387 0.0406 0.1729 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5966(5) -0.1592(5) 0.1310(4) 0.0389(10) Uani 1 1 d . U . . .
H11A H 0.5430 -0.2112 0.0456 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.5955 -0.2242 0.1729 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.6912 -0.1278 0.1209 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.7904(3) 0.4462(5) 0.7139(3) 0.0185(7) Uani 0.508(5) 1 d D U P A 1
H13A H 0.7742 0.5191 0.6827 0.022 Uiso 0.508(5) 1 calc R . P A 1
H13B H 0.8117 0.3597 0.6393 0.022 Uiso 0.508(5) 1 calc R . P A 1
C14 C 0.9144(4) 0.5109(5) 0.8169(4) 0.0343(16) Uani 0.508(5) 1 d D U P A 1
H14A H 0.9318 0.4371 0.8466 0.041 Uiso 0.508(5) 1 calc R . P A 1
H14B H 0.9957 0.5315 0.7767 0.041 Uiso 0.508(5) 1 calc R . P A 1
C15 C 0.8987(8) 0.6500(5) 0.9340(5) 0.046(2) Uani 0.508(5) 1 d D U P A 1
H15A H 0.8782 0.7229 0.9056 0.069 Uiso 0.508(5) 1 calc GR . P A 1
H15B H 0.9839 0.6879 0.9928 0.069 Uiso 0.508(5) 1 calc GR . P A 1
H15C H 0.8236 0.6290 0.9793 0.069 Uiso 0.508(5) 1 calc GR . P A 1
B1 B 0.3930(4) 0.5232(4) 0.6961(4) 0.0247(7) Uani 1 1 d . U . . .
C13S C 0.7607(3) 0.4609(5) 0.7599(3) 0.0185(7) Uani 0.492(5) 1 d D U P A 2
H13C H 0.7482 0.5125 0.7061 0.022 Uiso 0.492(5) 1 calc R . P A 2
H13D H 0.8073 0.3772 0.7116 0.022 Uiso 0.492(5) 1 calc R . P A 2
C14S C 0.8457(3) 0.5644(6) 0.8889(3) 0.0322(17) Uani 0.492(5) 1 d D U P A 2
H14C H 0.7959 0.6451 0.9378 0.039 Uiso 0.492(5) 1 calc R . P A 2
H14D H 0.8582 0.5110 0.9412 0.039 Uiso 0.492(5) 1 calc R . P A 2
C15S C 0.9847(4) 0.6271(7) 0.8681(6) 0.046(2) Uani 0.492(5) 1 d D U P A 2
H15D H 0.9728 0.6699 0.8080 0.070 Uiso 0.492(5) 1 calc GR . P A 2
H15E H 1.0395 0.5491 0.8317 0.070 Uiso 0.492(5) 1 calc GR . P A 2
H15F H 1.0317 0.7026 0.9513 0.070 Uiso 0.492(5) 1 calc GR . P A 2
C12 C 0.6603(3) 0.4014(5) 0.7615(3) 0.0132(9) Uani 0.508(5) 1 d D U P A 1
H12A H 0.6830 0.3436 0.8073 0.016 Uiso 0.508(5) 1 calc R . P A 1
H12B H 0.6325 0.4913 0.8265 0.016 Uiso 0.508(5) 1 calc R . P A 1
C12S C 0.6233(3) 0.4082(5) 0.7916(3) 0.0142(13) Uiso 0.492(5) 1 d D U P A 2
H12C H 0.6350 0.3508 0.8403 0.017 Uiso 0.492(5) 1 calc R . P A 2
H12D H 0.5791 0.4922 0.8446 0.017 Uiso 0.492(5) 1 calc R . P A 2


_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 B1 1.854(4) . ?
Cl2 B1 1.874(4) . ?
Cl3 B1 1.834(4) . ?
P1 O1 1.466(2) . ?
P1 N3 1.638(3) . ?
P1 C2 1.800(3) . ?
P1 C3 1.808(3) 2_656 ?
N1 C1 1.347(4) . ?
N1 C2 1.390(4) . ?
N1 C4 1.483(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.390(4) . ?
N2 C12 1.503(3) . ?
N2 C12S 1.503(3) . ?
N3 C8 1.478(4) . ?
N3 C10 1.469(4) . ?
C1 B1 1.641(5) . ?
C2 C3 1.368(4) . ?
C3 P1 1.808(3) 2_656 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.502(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(3) . ?
C13 C12 1.517(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C13S C14S 1.528(3) . ?
C13S C12S 1.517(4) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C15S 1.517(4) . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?

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
O1 P1 N3 113.94(14) . . ?
O1 P1 C2 113.53(14) . . ?
O1 P1 C3 114.16(13) . 2_656 ?
N3 P1 C2 106.53(13) . . ?
N3 P1 C3 107.52(13) . 2_656 ?
C2 P1 C3 99.99(13) . 2_656 ?
C1 N1 C2 110.3(2) . . ?
C1 N1 C4 127.7(2) . . ?
C2 N1 C4 121.9(2) . . ?
C1 N2 C3 110.0(2) . . ?
C1 N2 C12 130.4(3) . . ?
C1 N2 C12S 122.6(3) . . ?
C3 N2 C12 119.0(3) . . ?
C3 N2 C12S 126.0(3) . . ?
C8 N3 P1 119.5(2) . . ?
C10 N3 P1 120.4(2) . . ?
C10 N3 C8 118.8(3) . . ?
N1 C1 N2 106.4(2) . . ?
N1 C1 B1 129.3(3) . . ?
N2 C1 B1 123.6(3) . . ?
N1 C2 P1 123.0(2) . . ?
C3 C2 P1 130.4(2) . . ?
C3 C2 N1 106.7(2) . . ?
N2 C3 P1 123.6(2) . 2_656 ?
C2 C3 P1 129.5(2) . 2_656 ?
C2 C3 N2 106.6(2) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C5 112.2(3) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.4(3) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.0(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
N3 C8 C9 112.9(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 108.8 . . ?
N3 C10 H10B 108.8 . . ?
N3 C10 C11 113.8(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.9(3) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.3(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl1 B1 Cl2 110.3(2) . . ?
Cl3 B1 Cl1 106.4(2) . . ?
Cl3 B1 Cl2 109.3(2) . . ?
C1 B1 Cl1 111.3(2) . . ?
C1 B1 Cl2 103.4(2) . . ?
C1 B1 Cl3 116.2(3) . . ?
H13C C13S H13D 108.6 . . ?
C14S C13S H13C 110.3 . . ?
C14S C13S H13D 110.3 . . ?
C12S C13S H13C 110.3 . . ?
C12S C13S H13D 110.3 . . ?
C12S C13S C14S 107.0(3) . . ?
C13S C14S H14C 109.4 . . ?
C13S C14S H14D 109.4 . . ?
H14C C14S H14D 108.0 . . ?
C15S C14S C13S 111.3(3) . . ?
C15S C14S H14C 109.4 . . ?
C15S C14S H14D 109.4 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15E 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
N2 C12 C13 118.4(3) . . ?
N2 C12 H12A 107.7 . . ?
N2 C12 H12B 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
N2 C12S C13S 106.2(2) . . ?
N2 C12S H12C 110.5 . . ?
N2 C12S H12D 110.5 . . ?
C13S C12S H12C 110.5 . . ?
C13S C12S H12D 110.5 . . ?
H12C C12S H12D 108.7 . . ?

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
P1 N3 C8 C9 130.4(3) . . . . ?
P1 N3 C10 C11 102.3(3) . . . . ?
P1 C2 C3 P1 -4.6(4) . . . 2_656 ?
P1 C2 C3 N2 -178.9(2) . . . . ?
O1 P1 N3 C8 -9.5(3) . . . . ?
O1 P1 N3 C10 -176.3(2) . . . . ?
O1 P1 C2 N1 -52.7(3) . . . . ?
O1 P1 C2 C3 125.6(3) . . . . ?
N1 C1 B1 Cl1 -141.1(3) . . . . ?
N1 C1 B1 Cl2 100.5(3) . . . . ?
N1 C1 B1 Cl3 -19.2(4) . . . . ?
N1 C2 C3 P1 173.9(2) . . . 2_656 ?
N1 C2 C3 N2 -0.4(3) . . . . ?
N1 C4 C5 C6 173.6(3) . . . . ?
N2 C1 B1 Cl1 50.2(4) . . . . ?
N2 C1 B1 Cl2 -68.2(4) . . . . ?
N2 C1 B1 Cl3 172.1(2) . . . . ?
N3 P1 C2 N1 73.5(3) . . . . ?
N3 P1 C2 C3 -108.2(3) . . . . ?
C1 N1 C2 P1 178.7(2) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C1 N1 C4 C5 -81.3(4) . . . . ?
C1 N2 C3 P1 -174.1(2) . . . 2_656 ?
C1 N2 C3 C2 0.7(3) . . . . ?
C1 N2 C12 C13 -90.4(5) . . . . ?
C1 N2 C12S C13S -106.4(4) . . . . ?
C2 P1 N3 C8 -135.5(2) . . . . ?
C2 P1 N3 C10 57.8(3) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
C2 N1 C1 B1 -169.8(3) . . . . ?
C2 N1 C4 C5 93.8(3) . . . . ?
C3 P1 N3 C8 118.1(2) 2_656 . . . ?
C3 P1 N3 C10 -48.7(3) 2_656 . . . ?
C3 P1 C2 N1 -174.7(2) 2_656 . . . ?
C3 P1 C2 C3 3.6(3) 2_656 . . . ?
C3 N2 C1 N1 -0.6(3) . . . . ?
C3 N2 C1 B1 170.2(3) . . . . ?
C3 N2 C12 C13 79.7(5) . . . . ?
C3 N2 C12S C13S 88.7(4) . . . . ?
C4 N1 C1 N2 175.9(3) . . . . ?
C4 N1 C1 B1 5.7(5) . . . . ?
C4 N1 C2 P1 2.8(4) . . . . ?
C4 N1 C2 C3 -175.8(2) . . . . ?
C4 C5 C6 C7 63.5(5) . . . . ?
C8 N3 C10 C11 -64.5(4) . . . . ?
C10 N3 C8 C9 -62.6(4) . . . . ?
C14 C13 C12 N2 -170.3(4) . . . . ?
C14S C13S C12S N2 176.3(4) . . . . ?
C12 N2 C1 N1 170.2(3) . . . . ?
C12 N2 C1 B1 -18.9(5) . . . . ?
C12 N2 C3 P1 13.9(4) . . . 2_656 ?
C12 N2 C3 C2 -171.4(3) . . . . ?
C12 C13 C14 C15 -61.8(6) . . . . ?
C12S N2 C1 N1 -167.6(3) . . . . ?
C12S N2 C1 B1 3.2(5) . . . . ?
C12S N2 C3 P1 -7.6(4) . . . 2_656 ?
C12S N2 C3 C2 167.1(3) . . . . ?
C12S C13S C14S C15S -178.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
