data_bthbph2
_audit_creation_date               2018-06-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C1 H1 Cl3), C64 H52 B2 N4 S2'
_chemical_formula_sum              'C66 H54 B2 Cl6 N4 S2'
_chemical_formula_weight           1201.57
_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'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     10.3742(3)
_cell_length_b                     20.3276(5)
_cell_length_c                     14.6088(4)
_cell_angle_alpha                  90
_cell_angle_beta                   105.2800(10)
_cell_angle_gamma                  90
_cell_volume                       2971.84(14)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9795
_cell_measurement_temperature      100.0
_cell_measurement_theta_max        69.944
_cell_measurement_theta_min        3.817
_shelx_estimated_absorpt_T_max     0.817
_shelx_estimated_absorpt_T_min     0.431
_exptl_absorpt_coefficient_mu      3.642
_exptl_absorpt_correction_T_max    0.4684
_exptl_absorpt_correction_T_min    0.2743
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1191 before and 0.0702 after correction. The Ratio of minimum to maximum transmission is 0.5856. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.343
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1244
_exptl_crystal_size_max            0.278
_exptl_crystal_size_mid            0.097
_exptl_crystal_size_min            0.058
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0491
_diffrn_reflns_av_unetI/netI       0.0159
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              108854
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           70.220
_diffrn_reflns_theta_min           3.817
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4996
_reflns_number_total               5645
_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 v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.861
_refine_diff_density_min           -0.926
_refine_diff_density_rms           0.080
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       383
_refine_ls_number_reflns           5645
_refine_ls_number_restraints       126
_refine_ls_R_factor_all            0.0604
_refine_ls_R_factor_gt             0.0545
_refine_ls_restrained_S_all        1.077
_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)+(0.0848P)²+4.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1519
_refine_ls_wR_factor_ref           0.1577
_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
 Cl1-C33 \\sim Cl1A-C33A
 with sigma of 0.01
 Cl2-C33 \\sim Cl2A-C33A
 with sigma of 0.01
 Cl3-C33 \\sim Cl3A-C33A
 with sigma of 0.01
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.01
 Cl1-Cl3 \\sim Cl1A-Cl3A
 with sigma of 0.01
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl1 \\sim C33 \\sim Cl2 \\sim Cl3A \\sim C33A \\sim Cl1A \\sim Cl2A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl3) = Uanis(Cl3A)
4. Rigid body (RIGU) restrains
 Cl3, Cl1, C33, Cl2, Cl3A, C33A, Cl1A, Cl2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C33A)=Sof(H33A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C33)=Sof(H33)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C33(H33), C33A(H33A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C15(H15), C16(H16), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.3777(13) 0.6081(6) 0.1211(7) 0.0524(3) Uani 0.0783(18) 1 d D U P A 1
 Cl2 Cl 0.3428(14) 0.6580(8) 0.2939(9) 0.0437(3) Uani 0.0783(18) 1 d D U P A 1
 Cl3 Cl 0.5757(12) 0.5790(7) 0.2988(11) 0.0765(5) Uani 0.0783(18) 1 d D U P A 1
 C33 C 0.4084(17) 0.5913(10) 0.2415(10) 0.051(4) Uani 0.0783(18) 1 d D U P A 1
 H33 H 0.358012 0.550619 0.249025 0.061 Uiso 0.0783(18) 1 calc R . P A 1
 S1 S 0.86201(5) 0.43686(3) 0.46906(4) 0.01596(16) Uani 1 1 d . . . . .
 N1 N 0.65509(19) 0.36982(9) 0.38409(13) 0.0121(4) Uani 1 1 d . . . . .
 N2 N 0.42524(19) 0.41608(9) 0.35038(13) 0.0121(4) Uani 1 1 d . . . . .
 C1 C 0.8842(2) 0.37309(11) 0.39652(16) 0.0148(5) Uani 1 1 d . . . . .
 C2 C 0.7629(2) 0.34110(11) 0.35688(16) 0.0134(4) Uani 1 1 d . . . . .
 C3 C 0.7616(2) 0.28492(12) 0.30071(16) 0.0167(5) Uani 1 1 d . . . . .
 H3 H 0.680912 0.261653 0.274269 0.020 Uiso 1 1 calc R . . . .
 C4 C 0.8813(3) 0.26439(13) 0.28495(17) 0.0199(5) Uani 1 1 d . . . . .
 H4 H 0.882142 0.226171 0.247684 0.024 Uiso 1 1 calc R . . . .
 C5 C 1.0010(3) 0.29828(13) 0.32231(18) 0.0215(5) Uani 1 1 d . . . . .
 H5 H 1.080780 0.283490 0.308665 0.026 Uiso 1 1 calc R . . . .
 C6 C 1.0042(2) 0.35286(13) 0.37867(18) 0.0194(5) Uani 1 1 d . . . . .
 H6 H 1.085212 0.376008 0.404565 0.023 Uiso 1 1 calc R . . . .
 C7 C 0.6945(2) 0.41791(11) 0.44692(16) 0.0129(4) Uani 1 1 d . . . . .
 C8 C 0.6014(2) 0.45642(11) 0.48355(16) 0.0126(4) Uani 1 1 d . . . . .
 C9 C 0.4688(2) 0.45599(11) 0.42743(16) 0.0126(4) Uani 1 1 d . . . . .
 C10 C 0.6332(2) 0.50041(11) 0.56119(16) 0.0129(4) Uani 1 1 d . . . . .
 C11 C 0.2945(2) 0.43464(11) 0.30677(16) 0.0123(4) Uani 1 1 d . . . . .
 C12 C 0.2541(2) 0.48700(11) 0.35755(16) 0.0129(4) Uani 1 1 d . . . . .
 C13 C 0.1307(2) 0.51832(11) 0.31855(16) 0.0143(5) Uani 1 1 d . . . . .
 H13 H 0.105236 0.554688 0.350690 0.017 Uiso 1 1 calc R . . . .
 C14 C 0.0459(2) 0.49672(11) 0.23373(16) 0.0143(5) Uani 1 1 d . . . . .
 C15 C 0.0867(2) 0.44211(12) 0.18853(16) 0.0163(5) Uani 1 1 d . . . . .
 H15 H 0.027683 0.426011 0.131720 0.020 Uiso 1 1 calc R . . . .
 C16 C 0.2083(2) 0.41095(11) 0.22300(16) 0.0152(5) Uani 1 1 d . . . . .
 H16 H 0.232578 0.374405 0.190596 0.018 Uiso 1 1 calc R . . . .
 C17 C -0.0884(2) 0.52974(12) 0.18735(17) 0.0181(5) Uani 1 1 d . . . . .
 C18 C -0.1142(3) 0.58975(15) 0.2436(2) 0.0358(8) Uani 1 1 d . . . . .
 H18A H -0.114608 0.576087 0.307867 0.054 Uiso 1 1 calc GR . . . .
 H18B H -0.200902 0.609136 0.211773 0.054 Uiso 1 1 calc GR . . . .
 H18C H -0.043509 0.622390 0.247165 0.054 Uiso 1 1 calc GR . . . .
 C19 C -0.0896(3) 0.55237(18) 0.0871(2) 0.0375(8) Uani 1 1 d . . . . .
 H19A H -0.015972 0.583297 0.090550 0.056 Uiso 1 1 calc GR . . . .
 H19B H -0.174732 0.574133 0.057685 0.056 Uiso 1 1 calc GR . . . .
 H19C H -0.078778 0.514167 0.048856 0.056 Uiso 1 1 calc GR . . . .
 C20 C -0.2020(3) 0.48045(14) 0.1807(2) 0.0256(6) Uani 1 1 d . . . . .
 H20A H -0.183607 0.440293 0.149222 0.038 Uiso 1 1 calc GR . . . .
 H20B H -0.286319 0.499794 0.143960 0.038 Uiso 1 1 calc GR . . . .
 H20C H -0.208814 0.469695 0.244646 0.038 Uiso 1 1 calc GR . . . .
 C21 C 0.4695(2) 0.32463(11) 0.23749(16) 0.0146(5) Uani 1 1 d . . . . .
 C22 C 0.5017(3) 0.36510(13) 0.16956(17) 0.0200(5) Uani 1 1 d . . . . .
 H22 H 0.536975 0.407724 0.187502 0.024 Uiso 1 1 calc R . . . .
 C23 C 0.4835(3) 0.34446(15) 0.07617(19) 0.0284(6) Uani 1 1 d . . . . .
 H23 H 0.507344 0.372602 0.031341 0.034 Uiso 1 1 calc R . . . .
 C24 C 0.4305(3) 0.28272(16) 0.0488(2) 0.0318(7) Uani 1 1 d . . . . .
 H24 H 0.419084 0.268208 -0.014690 0.038 Uiso 1 1 calc R . . . .
 C25 C 0.3943(3) 0.24244(14) 0.1137(2) 0.0280(6) Uani 1 1 d . . . . .
 H25 H 0.356248 0.200495 0.094672 0.034 Uiso 1 1 calc R . . . .
 C26 C 0.4135(2) 0.26308(12) 0.20734(18) 0.0190(5) Uani 1 1 d . . . . .
 H26 H 0.388152 0.234901 0.251481 0.023 Uiso 1 1 calc R . . . .
 C27 C 0.4670(2) 0.29792(11) 0.42202(16) 0.0144(5) Uani 1 1 d . . . . .
 C28 C 0.3563(3) 0.30554(13) 0.45881(19) 0.0240(6) Uani 1 1 d . . . . .
 H28 H 0.296907 0.341209 0.437051 0.029 Uiso 1 1 calc R . . . .
 C29 C 0.3298(3) 0.26281(15) 0.5261(2) 0.0296(6) Uani 1 1 d . . . . .
 H29 H 0.253311 0.269274 0.549305 0.036 Uiso 1 1 calc R . . . .
 C30 C 0.4156(3) 0.21093(13) 0.5590(2) 0.0266(6) Uani 1 1 d . . . . .
 H30 H 0.397241 0.180823 0.603675 0.032 Uiso 1 1 calc R . . . .
 C31 C 0.5278(3) 0.20314(13) 0.52653(18) 0.0221(5) Uani 1 1 d . . . . .
 H31 H 0.588843 0.168548 0.550793 0.027 Uiso 1 1 calc R . . . .
 C32 C 0.5522(3) 0.24558(12) 0.45851(17) 0.0192(5) Uani 1 1 d . . . . .
 H32 H 0.629290 0.238807 0.436122 0.023 Uiso 1 1 calc R . . . .
 B1 B 0.4969(3) 0.34917(12) 0.34554(18) 0.0124(5) Uani 1 1 d . . . . .
 C33A C 0.3617(4) 0.59749(17) 0.2220(3) 0.0365(8) Uani 0.9217(18) 1 d D U P A 2
 H33A H 0.301024 0.561061 0.230258 0.044 Uiso 0.9217(18) 1 calc R . P A 2
 Cl1A Cl 0.28808(12) 0.63823(5) 0.11611(7) 0.0524(3) Uani 0.9217(18) 1 d D U P A
 2
 Cl2A Cl 0.38121(12) 0.65294(6) 0.31882(7) 0.0437(3) Uani 0.9217(18) 1 d D U P A
 2
 Cl3A Cl 0.51659(13) 0.56373(6) 0.22273(13) 0.0765(5) Uani 0.9217(18) 1 d D U 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 C33 1.738(11) . ?
 Cl2 C33 1.778(11) . ?
 Cl3 C33 1.735(11) . ?
 C33 H33 1.0000 . ?
 S1 C1 1.728(2) . ?
 S1 C7 1.725(2) . ?
 N1 C2 1.409(3) . ?
 N1 C7 1.330(3) . ?
 N1 B1 1.643(3) . ?
 N2 C9 1.364(3) . ?
 N2 C11 1.390(3) . ?
 N2 B1 1.561(3) . ?
 C1 C2 1.399(3) . ?
 C1 C6 1.399(3) . ?
 C2 C3 1.404(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.386(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.399(4) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.377(4) . ?
 C6 H6 0.9500 . ?
 C7 C8 1.451(3) . ?
 C8 C9 1.403(3) . ?
 C8 C10 1.414(3) . ?
 C9 C10 1.424(3) 3_666 ?
 C10 C12 1.452(3) 3_666 ?
 C11 C12 1.423(3) . ?
 C11 C16 1.397(3) . ?
 C12 C13 1.408(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.389(3) . ?
 C14 C15 1.412(3) . ?
 C14 C17 1.534(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.383(3) . ?
 C16 H16 0.9500 . ?
 C17 C18 1.533(4) . ?
 C17 C19 1.533(4) . ?
 C17 C20 1.530(3) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 C22 1.396(4) . ?
 C21 C26 1.401(3) . ?
 C21 B1 1.608(3) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.392(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.386(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.379(4) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.393(4) . ?
 C26 H26 0.9500 . ?
 C27 C28 1.399(3) . ?
 C27 C32 1.397(3) . ?
 C27 B1 1.617(3) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.393(4) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.382(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.377(4) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.389(4) . ?
 C32 H32 0.9500 . ?
 C33A H33A 1.0000 . ?
 C33A Cl1A 1.743(4) . ?
 C33A Cl2A 1.778(4) . ?
 C33A Cl3A 1.744(4) . ?

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
 Cl1 C33 Cl2 107.3(8) . . ?
 Cl1 C33 H33 108.2 . . ?
 Cl2 C33 H33 108.2 . . ?
 Cl3 C33 Cl1 114.2(9) . . ?
 Cl3 C33 Cl2 110.5(9) . . ?
 Cl3 C33 H33 108.2 . . ?
 C7 S1 C1 90.47(11) . . ?
 C2 N1 B1 126.37(18) . . ?
 C7 N1 C2 112.13(19) . . ?
 C7 N1 B1 121.49(18) . . ?
 C9 N2 C11 106.73(18) . . ?
 C9 N2 B1 119.82(18) . . ?
 C11 N2 B1 129.41(19) . . ?
 C2 C1 S1 110.58(17) . . ?
 C6 C1 S1 127.14(19) . . ?
 C6 C1 C2 122.3(2) . . ?
 C1 C2 N1 112.7(2) . . ?
 C1 C2 C3 119.3(2) . . ?
 C3 C2 N1 128.0(2) . . ?
 C2 C3 H3 121.0 . . ?
 C4 C3 C2 118.1(2) . . ?
 C4 C3 H3 121.0 . . ?
 C3 C4 H4 119.0 . . ?
 C3 C4 C5 121.9(2) . . ?
 C5 C4 H4 119.0 . . ?
 C4 C5 H5 119.7 . . ?
 C6 C5 C4 120.6(2) . . ?
 C6 C5 H5 119.7 . . ?
 C1 C6 H6 121.1 . . ?
 C5 C6 C1 117.7(2) . . ?
 C5 C6 H6 121.1 . . ?
 N1 C7 S1 113.90(17) . . ?
 N1 C7 C8 122.5(2) . . ?
 C8 C7 S1 123.10(17) . . ?
 C9 C8 C7 115.2(2) . . ?
 C9 C8 C10 117.3(2) . . ?
 C10 C8 C7 126.9(2) . . ?
 N2 C9 C8 123.1(2) . . ?
 N2 C9 C10 111.8(2) . 3_666 ?
 C8 C9 C10 124.9(2) . 3_666 ?
 C8 C10 C9 117.6(2) . 3_666 ?
 C8 C10 C12 137.3(2) . 3_666 ?
 C9 C10 C12 104.96(19) 3_666 3_666 ?
 N2 C11 C12 110.51(19) . . ?
 N2 C11 C16 129.0(2) . . ?
 C16 C11 C12 120.4(2) . . ?
 C11 C12 C10 105.87(19) . 3_666 ?
 C13 C12 C10 134.5(2) . 3_666 ?
 C13 C12 C11 119.3(2) . . ?
 C12 C13 H13 119.6 . . ?
 C14 C13 C12 120.9(2) . . ?
 C14 C13 H13 119.6 . . ?
 C13 C14 C15 117.9(2) . . ?
 C13 C14 C17 123.0(2) . . ?
 C15 C14 C17 119.1(2) . . ?
 C14 C15 H15 118.4 . . ?
 C16 C15 C14 123.1(2) . . ?
 C16 C15 H15 118.4 . . ?
 C11 C16 H16 120.9 . . ?
 C15 C16 C11 118.2(2) . . ?
 C15 C16 H16 120.9 . . ?
 C18 C17 C14 112.2(2) . . ?
 C19 C17 C14 109.3(2) . . ?
 C19 C17 C18 108.4(2) . . ?
 C20 C17 C14 109.7(2) . . ?
 C20 C17 C18 108.4(2) . . ?
 C20 C17 C19 108.9(2) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C20 H20A 109.5 . . ?
 C17 C20 H20B 109.5 . . ?
 C17 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C22 C21 C26 117.4(2) . . ?
 C22 C21 B1 120.1(2) . . ?
 C26 C21 B1 122.5(2) . . ?
 C21 C22 H22 119.2 . . ?
 C23 C22 C21 121.5(2) . . ?
 C23 C22 H22 119.2 . . ?
 C22 C23 H23 120.1 . . ?
 C24 C23 C22 119.8(3) . . ?
 C24 C23 H23 120.1 . . ?
 C23 C24 H24 120.1 . . ?
 C25 C24 C23 119.9(2) . . ?
 C25 C24 H24 120.1 . . ?
 C24 C25 H25 119.9 . . ?
 C24 C25 C26 120.2(3) . . ?
 C26 C25 H25 119.9 . . ?
 C21 C26 H26 119.4 . . ?
 C25 C26 C21 121.2(2) . . ?
 C25 C26 H26 119.4 . . ?
 C28 C27 B1 121.4(2) . . ?
 C32 C27 C28 116.1(2) . . ?
 C32 C27 B1 122.5(2) . . ?
 C27 C28 H28 118.8 . . ?
 C29 C28 C27 122.5(2) . . ?
 C29 C28 H28 118.8 . . ?
 C28 C29 H29 120.3 . . ?
 C30 C29 C28 119.5(3) . . ?
 C30 C29 H29 120.3 . . ?
 C29 C30 H30 120.2 . . ?
 C31 C30 C29 119.6(2) . . ?
 C31 C30 H30 120.2 . . ?
 C30 C31 H31 119.8 . . ?
 C30 C31 C32 120.3(2) . . ?
 C32 C31 H31 119.8 . . ?
 C27 C32 H32 119.0 . . ?
 C31 C32 C27 122.0(2) . . ?
 C31 C32 H32 119.0 . . ?
 N2 B1 N1 101.93(17) . . ?
 N2 B1 C21 110.58(18) . . ?
 N2 B1 C27 110.46(19) . . ?
 C21 B1 N1 108.57(18) . . ?
 C21 B1 C27 117.51(19) . . ?
 C27 B1 N1 106.53(18) . . ?
 Cl1A C33A H33A 108.4 . . ?
 Cl1A C33A Cl2A 109.64(19) . . ?
 Cl1A C33A Cl3A 112.3(2) . . ?
 Cl2A C33A H33A 108.4 . . ?
 Cl3A C33A H33A 108.4 . . ?
 Cl3A C33A Cl2A 109.5(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C1 C2 N1 1.5(2) . . . . ?
 S1 C1 C2 C3 -175.72(17) . . . . ?
 S1 C1 C6 C5 176.48(19) . . . . ?
 S1 C7 C8 C9 150.84(18) . . . . ?
 S1 C7 C8 C10 -19.9(3) . . . . ?
 N1 C2 C3 C4 -178.3(2) . . . . ?
 N1 C7 C8 C9 -20.7(3) . . . . ?
 N1 C7 C8 C10 168.5(2) . . . . ?
 N2 C11 C12 C10 -1.7(2) . . . 3_666 ?
 N2 C11 C12 C13 172.3(2) . . . . ?
 N2 C11 C16 C15 -173.4(2) . . . . ?
 C1 S1 C7 N1 -4.15(18) . . . . ?
 C1 S1 C7 C8 -176.4(2) . . . . ?
 C1 C2 C3 C4 -1.6(3) . . . . ?
 C2 N1 C7 S1 5.7(2) . . . . ?
 C2 N1 C7 C8 178.0(2) . . . . ?
 C2 N1 B1 N2 -148.9(2) . . . . ?
 C2 N1 B1 C21 -32.2(3) . . . . ?
 C2 N1 B1 C27 95.3(2) . . . . ?
 C2 C1 C6 C5 -2.0(4) . . . . ?
 C2 C3 C4 C5 -0.7(4) . . . . ?
 C3 C4 C5 C6 1.7(4) . . . . ?
 C4 C5 C6 C1 -0.3(4) . . . . ?
 C6 C1 C2 N1 -179.8(2) . . . . ?
 C6 C1 C2 C3 3.0(3) . . . . ?
 C7 S1 C1 C2 1.36(18) . . . . ?
 C7 S1 C1 C6 -177.3(2) . . . . ?
 C7 N1 C2 C1 -4.6(3) . . . . ?
 C7 N1 C2 C3 172.3(2) . . . . ?
 C7 N1 B1 N2 30.8(3) . . . . ?
 C7 N1 B1 C21 147.6(2) . . . . ?
 C7 N1 B1 C27 -85.0(2) . . . . ?
 C7 C8 C9 N2 8.1(3) . . . . ?
 C7 C8 C9 C10 -167.1(2) . . . 3_666 ?
 C7 C8 C10 C9 166.3(2) . . . 3_666 ?
 C7 C8 C10 C12 -18.4(4) . . . 3_666 ?
 C9 N2 C11 C12 -0.5(2) . . . . ?
 C9 N2 C11 C16 176.7(2) . . . . ?
 C9 N2 B1 N1 -42.9(2) . . . . ?
 C9 N2 B1 C21 -158.2(2) . . . . ?
 C9 N2 B1 C27 70.0(3) . . . . ?
 C9 C8 C10 C9 -4.3(3) . . . 3_666 ?
 C9 C8 C10 C12 171.0(2) . . . 3_666 ?
 C10 C8 C9 N2 179.8(2) . . . . ?
 C10 C8 C9 C10 4.6(4) . . . 3_666 ?
 C10 C12 C13 C14 174.9(2) 3_666 . . . ?
 C11 N2 C9 C8 -173.1(2) . . . . ?
 C11 N2 C9 C10 2.6(3) . . . 3_666 ?
 C11 N2 B1 N1 162.8(2) . . . . ?
 C11 N2 B1 C21 47.6(3) . . . . ?
 C11 N2 B1 C27 -84.3(3) . . . . ?
 C11 C12 C13 C14 3.0(3) . . . . ?
 C12 C11 C16 C15 3.6(3) . . . . ?
 C12 C13 C14 C15 0.6(3) . . . . ?
 C12 C13 C14 C17 -179.0(2) . . . . ?
 C13 C14 C15 C16 -2.3(4) . . . . ?
 C13 C14 C17 C18 1.9(3) . . . . ?
 C13 C14 C17 C19 122.2(3) . . . . ?
 C13 C14 C17 C20 -118.5(3) . . . . ?
 C14 C15 C16 C11 0.2(4) . . . . ?
 C15 C14 C17 C18 -177.7(2) . . . . ?
 C15 C14 C17 C19 -57.4(3) . . . . ?
 C15 C14 C17 C20 61.9(3) . . . . ?
 C16 C11 C12 C10 -179.2(2) . . . 3_666 ?
 C16 C11 C12 C13 -5.2(3) . . . . ?
 C17 C14 C15 C16 177.3(2) . . . . ?
 C21 C22 C23 C24 0.9(4) . . . . ?
 C22 C21 C26 C25 1.7(4) . . . . ?
 C22 C21 B1 N1 -54.9(3) . . . . ?
 C22 C21 B1 N2 56.2(3) . . . . ?
 C22 C21 B1 C27 -175.8(2) . . . . ?
 C22 C23 C24 C25 0.9(4) . . . . ?
 C23 C24 C25 C26 -1.3(4) . . . . ?
 C24 C25 C26 C21 0.0(4) . . . . ?
 C26 C21 C22 C23 -2.1(4) . . . . ?
 C26 C21 B1 N1 125.0(2) . . . . ?
 C26 C21 B1 N2 -123.9(2) . . . . ?
 C26 C21 B1 C27 4.1(3) . . . . ?
 C27 C28 C29 C30 0.4(5) . . . . ?
 C28 C27 C32 C31 0.7(4) . . . . ?
 C28 C27 B1 N1 131.2(2) . . . . ?
 C28 C27 B1 N2 21.3(3) . . . . ?
 C28 C27 B1 C21 -106.9(3) . . . . ?
 C28 C29 C30 C31 1.6(4) . . . . ?
 C29 C30 C31 C32 -2.5(4) . . . . ?
 C30 C31 C32 C27 1.3(4) . . . . ?
 C32 C27 C28 C29 -1.5(4) . . . . ?
 C32 C27 B1 N1 -45.8(3) . . . . ?
 C32 C27 B1 N2 -155.7(2) . . . . ?
 C32 C27 B1 C21 76.2(3) . . . . ?
 B1 N1 C2 C1 175.2(2) . . . . ?
 B1 N1 C2 C3 -7.9(4) . . . . ?
 B1 N1 C7 S1 -174.06(15) . . . . ?
 B1 N1 C7 C8 -1.8(3) . . . . ?
 B1 N2 C9 C8 27.4(3) . . . . ?
 B1 N2 C9 C10 -156.91(19) . . . 3_666 ?
 B1 N2 C11 C12 156.3(2) . . . . ?
 B1 N2 C11 C16 -26.5(4) . . . . ?
 B1 C21 C22 C23 177.8(2) . . . . ?
 B1 C21 C26 C25 -178.2(2) . . . . ?
 B1 C27 C28 C29 -178.7(2) . . . . ?
 B1 C27 C32 C31 177.8(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
