# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dv19_sq
_database_code_depnum_ccdc_archive 'CCDC 1944027'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 B2 Cl2 F6 N6 O8 S2'
_chemical_formula_weight         889.28

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.882(2)
_cell_length_b                   12.192(2)
_cell_length_c                   14.297(3)
_cell_angle_alpha                83.12(3)
_cell_angle_beta                 77.39(3)
_cell_angle_gamma                75.38(3)
_cell_volume                     1951.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    1159
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.359
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844076
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31472
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9387
_reflns_number_gt                6947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)²+1.2467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9387
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.08417(8) 0.66669(7) 0.26626(6) 0.0447(2) Uani 1 1 d . . . . .
Cl2 Cl -0.01458(7) 0.42058(8) 0.25360(8) 0.0510(2) Uani 1 1 d . . . . .
C31 C -0.0520(3) 0.5333(3) 0.3311(2) 0.0428(8) Uani 1 1 d . . . . .
H31A H -0.120510 0.525214 0.380313 0.051 Uiso 1 1 calc R U . . .
H31B H 0.013550 0.529273 0.362591 0.051 Uiso 1 1 calc R U . . .
S1 S 0.23833(6) 0.94215(5) 0.67903(5) 0.02735(17) Uani 1 1 d . . . . .
F1 F 0.1115(2) 0.8463(2) 0.6018(2) 0.0729(8) Uani 1 1 d . . . . .
F2 F 0.03706(18) 1.02283(19) 0.62759(18) 0.0596(6) Uani 1 1 d . . . . .
F3 F 0.03225(16) 0.89508(17) 0.74283(17) 0.0498(5) Uani 1 1 d . . . . .
O1 O 0.61303(16) 0.80728(15) 0.86800(13) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.44460(15) 0.82176(14) 0.80100(12) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.28151(15) 0.82056(14) 0.71984(13) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.3055(2) 0.9659(2) 0.58701(19) 0.0516(7) Uani 1 1 d . . . . .
O5 O 0.2098(2) 1.02169(17) 0.75036(18) 0.0411(5) Uani 1 1 d . . . . .
N1 N 0.64289(18) 0.79520(17) 0.69483(15) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.49137(18) 0.75547(17) 0.63785(15) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.66660(19) 0.77509(18) 0.53039(15) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.58339(18) 0.63399(17) 0.81102(15) 0.0197(4) Uani 1 1 d . . . . .
N5 N 0.39577(18) 0.64402(17) 0.78177(15) 0.0198(4) Uani 1 1 d . . . . .
N6 N 0.50412(18) 0.47282(17) 0.84238(15) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.6015(2) 0.7750(2) 0.61969(18) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.7579(2) 0.8259(3) 0.6837(2) 0.0308(6) Uani 1 1 d . . . . .
H2A H 0.815856 0.760273 0.702815 0.037 Uiso 1 1 calc R U . . .
H2B H 0.749236 0.885435 0.725864 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8019(3) 0.8658(3) 0.5829(2) 0.0335(6) Uani 1 1 d . . . . .
H3A H 0.883980 0.869929 0.574773 0.040 Uiso 1 1 calc R U . . .
H3B H 0.755290 0.941069 0.568184 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7915(2) 0.7822(2) 0.5149(2) 0.0267(6) Uani 1 1 d . . . . .
H4A H 0.817880 0.808137 0.448719 0.032 Uiso 1 1 calc R U . . .
H4B H 0.841301 0.707850 0.527396 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6288(2) 0.7486(2) 0.44636(19) 0.0271(6) Uani 1 1 d . . . . .
H5A H 0.668740 0.671395 0.430639 0.033 Uiso 1 1 calc R U . . .
H5B H 0.651685 0.799251 0.391775 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4965(2) 0.7609(2) 0.46441(19) 0.0274(6) Uani 1 1 d . . . . .
H6A H 0.475930 0.726310 0.414759 0.033 Uiso 1 1 calc R U . . .
H6B H 0.456129 0.840703 0.463183 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4584(2) 0.7027(2) 0.56203(19) 0.0238(5) Uani 1 1 d . . . . .
H7A H 0.373276 0.710144 0.575073 0.029 Uiso 1 1 calc R U . . .
H7B H 0.496831 0.622414 0.562264 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4957(2) 0.5819(2) 0.81162(17) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.6991(2) 0.5625(2) 0.82676(19) 0.0221(5) Uani 1 1 d . . . . .
H9A H 0.746917 0.609565 0.841418 0.027 Uiso 1 1 calc R U . . .
H9B H 0.741308 0.524526 0.769038 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6784(2) 0.4750(2) 0.90975(19) 0.0259(5) Uani 1 1 d . . . . .
H10A H 0.753648 0.427424 0.921047 0.031 Uiso 1 1 calc R U . . .
H10B H 0.637390 0.512756 0.967859 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6043(2) 0.4034(2) 0.8838(2) 0.0242(5) Uani 1 1 d . . . . .
H11A H 0.653944 0.350162 0.837826 0.029 Uiso 1 1 calc R U . . .
H11B H 0.574142 0.359952 0.940889 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4272(2) 0.4055(2) 0.8215(2) 0.0248(5) Uani 1 1 d . . . . .
H12A H 0.379808 0.382363 0.881382 0.030 Uiso 1 1 calc R U . . .
H12B H 0.476240 0.337262 0.792046 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3456(2) 0.4703(2) 0.7554(2) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.389037 0.471820 0.689593 0.032 Uiso 1 1 calc R U . . .
H13B H 0.281151 0.433621 0.758769 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2971(2) 0.5897(2) 0.7870(2) 0.0270(6) Uani 1 1 d . . . . .
H14A H 0.244317 0.633090 0.745665 0.032 Uiso 1 1 calc R U . . .
H14B H 0.252227 0.587945 0.852288 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5104(2) 0.8324(2) 0.93495(19) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.4106(2) 0.8336(2) 0.90352(18) 0.0227(5) Uani 1 1 d . . . . .
C17 C 0.2959(3) 0.8514(2) 0.9643(2) 0.0276(6) Uani 1 1 d . . . . .
C18 C 0.1918(3) 0.8393(2) 0.9387(2) 0.0322(6) Uani 1 1 d . . . . .
H18 H 0.194965 0.820558 0.876812 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0853(3) 0.8546(3) 1.0034(2) 0.0428(8) Uani 1 1 d . . . . .
H19 H 0.017784 0.845821 0.985170 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0791(3) 0.8830(3) 1.0960(3) 0.0467(9) Uani 1 1 d . . . . .
H20 H 0.006910 0.895013 1.139183 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1788(3) 0.8935(3) 1.1239(2) 0.0427(8) Uani 1 1 d . . . . .
H21 H 0.172883 0.911858 1.186377 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2910(3) 0.8773(2) 1.0608(2) 0.0327(7) Uani 1 1 d . . . . .
C23 C 0.3976(3) 0.8823(2) 1.0929(2) 0.0329(7) Uani 1 1 d . . . . .
C24 C 0.3978(4) 0.9067(2) 1.1876(2) 0.0423(8) Uani 1 1 d . . . . .
H24 H 0.326575 0.921667 1.231830 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5002(4) 0.9086(2) 1.2150(2) 0.0459(9) Uani 1 1 d . . . . .
H25 H 0.497267 0.925771 1.277260 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6103(4) 0.8851(3) 1.1510(2) 0.0449(9) Uani 1 1 d . . . . .
H26 H 0.679390 0.886928 1.170652 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6145(3) 0.8593(2) 1.0589(2) 0.0346(7) Uani 1 1 d . . . . .
H27 H 0.686774 0.843037 1.016117 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5099(3) 0.8574(2) 1.0296(2) 0.0297(6) Uani 1 1 d . . . . .
C29 C 0.0963(3) 0.9245(3) 0.6614(2) 0.0356(7) Uani 1 1 d . . . . .
B1 B 0.5799(2) 0.7623(2) 0.7919(2) 0.0203(5) Uani 1 1 d . . . . .
B2 B 0.4036(2) 0.7592(2) 0.7328(2) 0.0200(5) Uani 1 1 d . . . . .
S2 S 0.26325(6) 0.56665(6) 0.43232(5) 0.02596(16) Uani 1 1 d . . . . .
F4 F 0.22714(17) 0.78948(15) 0.40993(16) 0.0453(5) Uani 1 1 d . . . . .
F5 F 0.06746(15) 0.72797(16) 0.45408(15) 0.0440(5) Uani 1 1 d . . . . .
F6 F 0.16381(17) 0.71462(17) 0.30845(14) 0.0454(5) Uani 1 1 d . . . . .
O6 O 0.2668(2) 0.57206(19) 0.53149(15) 0.0375(5) Uani 1 1 d . . . . .
O7 O 0.37395(18) 0.56080(19) 0.36599(16) 0.0395(5) Uani 1 1 d . . . . .
O8 O 0.1941(2) 0.49116(17) 0.41625(16) 0.0357(5) Uani 1 1 d . . . . .
C30 C 0.1760(2) 0.7068(2) 0.4001(2) 0.0302(6) Uani 1 1 d . . . . .


_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 C31 1.769(4) . ?
Cl2 C31 1.776(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
S1 O5 1.420(2) . ?
S1 O4 1.421(2) . ?
S1 O3 1.5300(18) . ?
S1 C29 1.827(3) . ?
F1 C29 1.307(4) . ?
F2 C29 1.323(4) . ?
F3 C29 1.309(4) . ?
O1 C15 1.367(3) . ?
O1 B1 1.441(3) . ?
O2 C16 1.447(3) . ?
O2 B2 1.531(3) . ?
O2 B1 1.572(3) . ?
O3 B2 1.495(3) . ?
N1 C1 1.346(3) . ?
N1 C2 1.477(3) . ?
N1 B1 1.487(3) . ?
N2 C1 1.353(3) . ?
N2 C7 1.491(3) . ?
N2 B2 1.519(3) . ?
N3 C1 1.341(3) . ?
N3 C5 1.467(3) . ?
N3 C4 1.476(3) . ?
N4 C8 1.349(3) . ?
N4 C9 1.478(3) . ?
N4 B1 1.548(3) . ?
N5 C8 1.362(3) . ?
N5 C14 1.469(3) . ?
N5 B2 1.507(3) . ?
N6 C8 1.336(3) . ?
N6 C12 1.467(3) . ?
N6 C11 1.470(3) . ?
C2 C3 1.490(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.534(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.508(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.519(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.519(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.511(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.514(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.509(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.353(4) . ?
C15 C28 1.420(4) . ?
C16 C17 1.427(4) . ?
C17 C18 1.411(4) . ?
C17 C22 1.437(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.420(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.455(5) . ?
C23 C24 1.421(4) . ?
C23 C28 1.424(4) . ?
C24 C25 1.364(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(5) . ?
C27 H27 0.9300 . ?
S2 O7 1.435(2) . ?
S2 O6 1.437(2) . ?
S2 O8 1.446(2) . ?
S2 C30 1.826(3) . ?
F4 C30 1.336(3) . ?
F5 C30 1.330(3) . ?
F6 C30 1.339(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 C31 Cl2 110.95(19) . . ?
Cl1 C31 H31A 109.4 . . ?
Cl2 C31 H31A 109.4 . . ?
Cl1 C31 H31B 109.4 . . ?
Cl2 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O5 S1 O4 119.83(16) . . ?
O5 S1 O3 111.79(13) . . ?
O4 S1 O3 112.74(12) . . ?
O5 S1 C29 105.67(14) . . ?
O4 S1 C29 107.46(17) . . ?
O3 S1 C29 96.24(13) . . ?
C15 O1 B1 104.3(2) . . ?
C16 O2 B2 132.68(19) . . ?
C16 O2 B1 100.53(19) . . ?
B2 O2 B1 103.38(18) . . ?
B2 O3 S1 129.10(16) . . ?
C1 N1 C2 122.6(2) . . ?
C1 N1 B1 116.4(2) . . ?
C2 N1 B1 119.8(2) . . ?
C1 N2 C7 117.1(2) . . ?
C1 N2 B2 128.2(2) . . ?
C7 N2 B2 113.62(19) . . ?
C1 N3 C5 123.8(2) . . ?
C1 N3 C4 119.8(2) . . ?
C5 N3 C4 115.5(2) . . ?
C8 N4 C9 118.0(2) . . ?
C8 N4 B1 127.6(2) . . ?
C9 N4 B1 114.3(2) . . ?
C8 N5 C14 118.8(2) . . ?
C8 N5 B2 115.6(2) . . ?
C14 N5 B2 125.1(2) . . ?
C8 N6 C12 122.9(2) . . ?
C8 N6 C11 123.1(2) . . ?
C12 N6 C11 113.02(19) . . ?
N3 C1 N1 121.3(2) . . ?
N3 C1 N2 121.4(2) . . ?
N1 C1 N2 117.3(2) . . ?
N1 C2 C3 111.9(2) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 108.9(2) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 108.9(2) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 111.6(2) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 108.6(2) . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C6 109.7(2) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N6 C8 N4 121.6(2) . . ?
N6 C8 N5 120.1(2) . . ?
N4 C8 N5 118.3(2) . . ?
N4 C9 C10 109.1(2) . . ?
N4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 108.1(2) . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N6 C11 C10 112.2(2) . . ?
N6 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N6 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N6 C12 C13 112.6(2) . . ?
N6 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N6 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 108.2(2) . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N5 C14 C13 109.4(2) . . ?
N5 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N5 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 O1 115.0(2) . . ?
C16 C15 C28 123.2(3) . . ?
O1 C15 C28 121.9(3) . . ?
C15 C16 C17 123.2(3) . . ?
C15 C16 O2 106.8(2) . . ?
C17 C16 O2 129.9(2) . . ?
C18 C17 C16 125.4(3) . . ?
C18 C17 C22 119.0(3) . . ?
C16 C17 C22 115.5(3) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 117.1(3) . . ?
C21 C22 C23 121.7(3) . . ?
C17 C22 C23 121.2(3) . . ?
C24 C23 C28 116.4(3) . . ?
C24 C23 C22 123.4(3) . . ?
C28 C23 C22 120.1(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C15 121.7(3) . . ?
C27 C28 C23 121.5(3) . . ?
C15 C28 C23 116.7(3) . . ?
F1 C29 F3 108.0(3) . . ?
F1 C29 F2 109.9(3) . . ?
F3 C29 F2 108.0(3) . . ?
F1 C29 S1 111.3(2) . . ?
F3 C29 S1 111.0(2) . . ?
F2 C29 S1 108.6(2) . . ?
O1 B1 N1 112.9(2) . . ?
O1 B1 N4 112.3(2) . . ?
N1 B1 N4 114.7(2) . . ?
O1 B1 O2 103.1(2) . . ?
N1 B1 O2 108.1(2) . . ?
N4 B1 O2 104.68(19) . . ?
O3 B2 N5 107.4(2) . . ?
O3 B2 N2 111.0(2) . . ?
N5 B2 N2 114.2(2) . . ?
O3 B2 O2 109.5(2) . . ?
N5 B2 O2 106.9(2) . . ?
N2 B2 O2 107.7(2) . . ?
O7 S2 O6 115.70(14) . . ?
O7 S2 O8 115.02(14) . . ?
O6 S2 O8 114.41(13) . . ?
O7 S2 C30 102.59(13) . . ?
O6 S2 C30 103.70(14) . . ?
O8 S2 C30 102.92(13) . . ?
F5 C30 F4 107.8(2) . . ?
F5 C30 F6 107.2(2) . . ?
F4 C30 F6 107.4(2) . . ?
F5 C30 S2 111.7(2) . . ?
F4 C30 S2 111.8(2) . . ?
F6 C30 S2 110.7(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
O5 S1 O3 B2 -85.2(2) . . . . ?
O4 S1 O3 B2 53.2(3) . . . . ?
C29 S1 O3 B2 165.1(2) . . . . ?
C5 N3 C1 N1 177.1(2) . . . . ?
C4 N3 C1 N1 8.2(3) . . . . ?
C5 N3 C1 N2 -3.4(4) . . . . ?
C4 N3 C1 N2 -172.3(2) . . . . ?
C2 N1 C1 N3 4.1(4) . . . . ?
B1 N1 C1 N3 -163.7(2) . . . . ?
C2 N1 C1 N2 -175.4(2) . . . . ?
B1 N1 C1 N2 16.8(3) . . . . ?
C7 N2 C1 N3 16.8(3) . . . . ?
B2 N2 C1 N3 -176.0(2) . . . . ?
C7 N2 C1 N1 -163.7(2) . . . . ?
B2 N2 C1 N1 3.5(4) . . . . ?
C1 N1 C2 C3 17.6(4) . . . . ?
B1 N1 C2 C3 -175.1(2) . . . . ?
N1 C2 C3 C4 -47.6(3) . . . . ?
C1 N3 C4 C3 -39.4(3) . . . . ?
C5 N3 C4 C3 150.8(2) . . . . ?
C2 C3 C4 N3 58.0(3) . . . . ?
C1 N3 C5 C6 19.5(3) . . . . ?
C4 N3 C5 C6 -171.2(2) . . . . ?
N3 C5 C6 C7 -46.2(3) . . . . ?
C1 N2 C7 C6 -45.1(3) . . . . ?
B2 N2 C7 C6 145.8(2) . . . . ?
C5 C6 C7 N2 59.0(3) . . . . ?
C12 N6 C8 N4 -163.7(2) . . . . ?
C11 N6 C8 N4 4.3(4) . . . . ?
C12 N6 C8 N5 17.7(4) . . . . ?
C11 N6 C8 N5 -174.3(2) . . . . ?
C9 N4 C8 N6 12.0(3) . . . . ?
B1 N4 C8 N6 -170.4(2) . . . . ?
C9 N4 C8 N5 -169.4(2) . . . . ?
B1 N4 C8 N5 8.2(4) . . . . ?
C14 N5 C8 N6 1.8(3) . . . . ?
B2 N5 C8 N6 -169.9(2) . . . . ?
C14 N5 C8 N4 -176.8(2) . . . . ?
B2 N5 C8 N4 11.5(3) . . . . ?
C8 N4 C9 C10 -44.6(3) . . . . ?
B1 N4 C9 C10 137.5(2) . . . . ?
N4 C9 C10 C11 59.8(3) . . . . ?
C8 N6 C11 C10 14.1(3) . . . . ?
C12 N6 C11 C10 -176.8(2) . . . . ?
C9 C10 C11 N6 -45.2(3) . . . . ?
C8 N6 C12 C13 4.7(4) . . . . ?
C11 N6 C12 C13 -164.4(2) . . . . ?
N6 C12 C13 C14 -42.4(3) . . . . ?
C8 N5 C14 C13 -41.1(3) . . . . ?
B2 N5 C14 C13 129.8(3) . . . . ?
C12 C13 C14 N5 59.5(3) . . . . ?
B1 O1 C15 C16 -14.1(3) . . . . ?
B1 O1 C15 C28 167.1(2) . . . . ?
O1 C15 C16 C17 176.2(2) . . . . ?
C28 C15 C16 C17 -5.0(4) . . . . ?
O1 C15 C16 O2 -7.6(3) . . . . ?
C28 C15 C16 O2 171.2(2) . . . . ?
B2 O2 C16 C15 143.1(2) . . . . ?
B1 O2 C16 C15 23.6(2) . . . . ?
B2 O2 C16 C17 -41.1(4) . . . . ?
B1 O2 C16 C17 -160.5(2) . . . . ?
C15 C16 C17 C18 -171.5(3) . . . . ?
O2 C16 C17 C18 13.3(4) . . . . ?
C15 C16 C17 C22 4.7(4) . . . . ?
O2 C16 C17 C22 -170.5(2) . . . . ?
C16 C17 C18 C19 177.8(3) . . . . ?
C22 C17 C18 C19 1.6(4) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C20 C21 C22 C23 -176.4(3) . . . . ?
C18 C17 C22 C21 -2.3(4) . . . . ?
C16 C17 C22 C21 -178.8(2) . . . . ?
C18 C17 C22 C23 175.3(2) . . . . ?
C16 C17 C22 C23 -1.2(4) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
C17 C22 C23 C24 -179.5(2) . . . . ?
C21 C22 C23 C28 175.4(2) . . . . ?
C17 C22 C23 C28 -2.1(4) . . . . ?
C28 C23 C24 C25 1.5(4) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C15 179.3(3) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C16 C15 C28 C27 -177.8(2) . . . . ?
O1 C15 C28 C27 0.9(4) . . . . ?
C16 C15 C28 C23 1.3(4) . . . . ?
O1 C15 C28 C23 -180.0(2) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
C22 C23 C28 C27 -178.7(2) . . . . ?
C24 C23 C28 C15 179.7(2) . . . . ?
C22 C23 C28 C15 2.2(4) . . . . ?
O5 S1 C29 F1 -175.4(2) . . . . ?
O4 S1 C29 F1 55.6(3) . . . . ?
O3 S1 C29 F1 -60.6(3) . . . . ?
O5 S1 C29 F3 -55.0(2) . . . . ?
O4 S1 C29 F3 175.9(2) . . . . ?
O3 S1 C29 F3 59.7(2) . . . . ?
O5 S1 C29 F2 63.5(3) . . . . ?
O4 S1 C29 F2 -65.5(3) . . . . ?
O3 S1 C29 F2 178.2(2) . . . . ?
C15 O1 B1 N1 143.9(2) . . . . ?
C15 O1 B1 N4 -84.5(2) . . . . ?
C15 O1 B1 O2 27.6(2) . . . . ?
C1 N1 B1 O1 -168.0(2) . . . . ?
C2 N1 B1 O1 23.8(3) . . . . ?
C1 N1 B1 N4 61.6(3) . . . . ?
C2 N1 B1 N4 -106.5(3) . . . . ?
C1 N1 B1 O2 -54.7(3) . . . . ?
C2 N1 B1 O2 137.2(2) . . . . ?
C8 N4 B1 O1 125.9(3) . . . . ?
C9 N4 B1 O1 -56.5(3) . . . . ?
C8 N4 B1 N1 -103.5(3) . . . . ?
C9 N4 B1 N1 74.2(3) . . . . ?
C8 N4 B1 O2 14.8(3) . . . . ?
C9 N4 B1 O2 -167.56(19) . . . . ?
C16 O2 B1 O1 -31.4(2) . . . . ?
B2 O2 B1 O1 -170.30(18) . . . . ?
C16 O2 B1 N1 -151.17(19) . . . . ?
B2 O2 B1 N1 70.0(2) . . . . ?
C16 O2 B1 N4 86.2(2) . . . . ?
B2 O2 B1 N4 -52.7(2) . . . . ?
S1 O3 B2 N5 176.49(17) . . . . ?
S1 O3 B2 N2 -58.0(3) . . . . ?
S1 O3 B2 O2 60.8(3) . . . . ?
C8 N5 B2 O3 -171.2(2) . . . . ?
C14 N5 B2 O3 17.7(3) . . . . ?
C8 N5 B2 N2 65.2(3) . . . . ?
C14 N5 B2 N2 -105.9(3) . . . . ?
C8 N5 B2 O2 -53.8(3) . . . . ?
C14 N5 B2 O2 135.1(2) . . . . ?
C1 N2 B2 O3 135.7(2) . . . . ?
C7 N2 B2 O3 -56.7(3) . . . . ?
C1 N2 B2 N5 -102.6(3) . . . . ?
C7 N2 B2 N5 64.9(3) . . . . ?
C1 N2 B2 O2 15.9(3) . . . . ?
C7 N2 B2 O2 -176.51(19) . . . . ?
C16 O2 B2 O3 72.1(3) . . . . ?
B1 O2 B2 O3 -169.57(19) . . . . ?
C16 O2 B2 N5 -44.0(3) . . . . ?
B1 O2 B2 N5 74.4(2) . . . . ?
C16 O2 B2 N2 -167.1(2) . . . . ?
B1 O2 B2 N2 -48.8(2) . . . . ?
O7 S2 C30 F5 179.2(2) . . . . ?
O6 S2 C30 F5 -60.0(2) . . . . ?
O8 S2 C30 F5 59.5(2) . . . . ?
O7 S2 C30 F4 -59.9(2) . . . . ?
O6 S2 C30 F4 60.9(2) . . . . ?
O8 S2 C30 F4 -179.6(2) . . . . ?
O7 S2 C30 F6 59.8(2) . . . . ?
O6 S2 C30 F6 -179.43(19) . . . . ?
O8 S2 C30 F6 -59.9(2) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.096



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dv31
_database_code_depnum_ccdc_archive 'CCDC 1944028'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 B Cl10 N3 O4'
_chemical_formula_weight         727.67

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.239(3)
_cell_length_b                   11.928(2)
_cell_length_c                   16.177(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.52(3)
_cell_angle_gamma                90
_cell_volume                     2833.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    1630
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      26.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65616
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47326
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8281
_reflns_number_gt                6272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al. 2009)'
_computing_publication_material  'encifer 1.5.1 (CCDC,2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.9040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8281
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.84020(3) 0.55861(4) 0.48387(3) 0.02702(10) Uani 1 1 d . . . . .
Cl2 Cl 0.83017(3) 0.70933(4) 0.64228(3) 0.03079(11) Uani 1 1 d . . . . .
Cl3 Cl 0.67054(3) 0.87935(4) 0.62342(3) 0.03623(12) Uani 1 1 d . . . . .
Cl4 Cl 0.50774(3) 0.87966(4) 0.45302(3) 0.03586(12) Uani 1 1 d . . . . .
Cl5 Cl 0.35109(3) 0.40240(4) 0.14345(3) 0.03193(11) Uani 1 1 d . . . . .
Cl6 Cl 0.28206(3) 0.48142(4) -0.04970(3) 0.03967(13) Uani 1 1 d . . . . .
Cl7 Cl 0.38685(4) 0.66867(4) -0.11890(3) 0.03778(13) Uani 1 1 d . . . . .
Cl8 Cl 0.56174(3) 0.78061(4) 0.00666(3) 0.03236(11) Uani 1 1 d . . . . .
O1 O 0.67079(8) 0.59808(10) 0.32893(7) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.54594(8) 0.71853(10) 0.31942(7) 0.0224(2) Uani 1 1 d . . . . .
O3 O 0.51791(8) 0.54149(10) 0.24116(7) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.59658(8) 0.68412(10) 0.18997(7) 0.0217(2) Uani 1 1 d . . . . .
N1 N 0.82453(10) 0.55894(12) 0.25446(9) 0.0252(3) Uani 1 1 d . . . . .
H1 H 0.770887 0.556301 0.262198 0.030 Uiso 1 1 calc R U . . .
N2 N 0.78804(10) 0.72989(12) 0.18968(10) 0.0243(3) Uani 1 1 d . . . . .
H2 H 0.734357 0.721399 0.196464 0.029 Uiso 1 1 calc R U . . .
N3 N 0.93402(10) 0.65962(13) 0.20981(10) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.84991(12) 0.64992(14) 0.21824(10) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.88612(14) 0.46421(16) 0.28104(13) 0.0328(4) Uani 1 1 d . . . . .
H2A H 0.884493 0.416291 0.232206 0.039 Uiso 1 1 calc R U . . .
H2B H 0.867616 0.420259 0.323944 0.039 Uiso 1 1 calc R U . . .
C3 C 0.98078(15) 0.50890(19) 0.31761(14) 0.0382(5) Uani 1 1 d . . . . .
H3A H 1.023297 0.447088 0.333740 0.046 Uiso 1 1 calc R U . . .
H3B H 0.983026 0.552810 0.368604 0.046 Uiso 1 1 calc R U . . .
C4 C 1.00750(14) 0.58151(19) 0.25132(14) 0.0380(5) Uani 1 1 d . . . . .
H4A H 1.061785 0.623874 0.278840 0.046 Uiso 1 1 calc R U . . .
H4B H 1.021719 0.533915 0.208034 0.046 Uiso 1 1 calc R U . . .
C5 C 0.96093(14) 0.75457(18) 0.16360(14) 0.0369(5) Uani 1 1 d . . . . .
H5A H 1.003982 0.728938 0.133088 0.044 Uiso 1 1 calc R U . . .
H5B H 0.990689 0.811355 0.204452 0.044 Uiso 1 1 calc R U . . .
C6 C 0.87888(15) 0.80483(18) 0.10075(14) 0.0384(5) Uani 1 1 d . . . . .
H6A H 0.854521 0.752426 0.054436 0.046 Uiso 1 1 calc R U . . .
H6B H 0.896138 0.872945 0.076325 0.046 Uiso 1 1 calc R U . . .
C7 C 0.80771(14) 0.83081(16) 0.14753(14) 0.0350(4) Uani 1 1 d . . . . .
H7A H 0.829871 0.889055 0.189814 0.042 Uiso 1 1 calc R U . . .
H7B H 0.752591 0.857670 0.107182 0.042 Uiso 1 1 calc R U . . .
C8 C 0.68056(11) 0.65492(13) 0.40359(11) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.75006(12) 0.64866(14) 0.47780(11) 0.0222(3) Uani 1 1 d . . . . .
C10 C 0.74578(12) 0.71783(15) 0.54694(11) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.67305(12) 0.79094(15) 0.53983(11) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.60122(12) 0.79401(14) 0.46426(11) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.60657(11) 0.72626(14) 0.39719(11) 0.0212(3) Uani 1 1 d . . . . .
C14 C 0.48155(11) 0.55822(14) 0.15627(10) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.40676(12) 0.50619(14) 0.10314(11) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.37736(12) 0.54214(15) 0.01733(11) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.42390(13) 0.62533(16) -0.01334(11) 0.0271(4) Uani 1 1 d . . . . .
C18 C 0.50129(12) 0.67664(15) 0.04114(11) 0.0245(4) Uani 1 1 d . . . . .
C19 C 0.52779(11) 0.64250(14) 0.12543(11) 0.0211(3) Uani 1 1 d . . . . .
B1 B 0.58288(13) 0.63431(16) 0.27010(12) 0.0215(4) Uani 1 1 d . . . . .
Cl21 Cl 0.41130(6) 0.49158(6) 0.40851(5) 0.0685(2) Uani 1 1 d . . . . .
Cl22 Cl 0.25965(4) 0.64597(7) 0.36531(4) 0.0654(2) Uani 1 1 d . . . . .
C21 C 0.35118(16) 0.5883(2) 0.33355(15) 0.0471(6) Uani 1 1 d . . . . .
H21A H 0.328477 0.551537 0.278480 0.057 Uiso 1 1 calc R U . . .
H21B H 0.391960 0.647929 0.326690 0.057 Uiso 1 1 calc R U . . .


_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 C9 1.7257(18) . ?
Cl2 C10 1.7267(18) . ?
Cl3 C11 1.7233(18) . ?
Cl4 C12 1.7226(18) . ?
Cl5 C15 1.7244(19) . ?
Cl6 C16 1.7224(19) . ?
Cl7 C17 1.7280(18) . ?
Cl8 C18 1.7242(19) . ?
O1 C8 1.358(2) . ?
O1 B1 1.485(2) . ?
O2 C13 1.350(2) . ?
O2 B1 1.484(2) . ?
O3 C14 1.351(2) . ?
O3 B1 1.476(2) . ?
O4 C19 1.360(2) . ?
O4 B1 1.491(2) . ?
N1 C1 1.339(2) . ?
N1 C2 1.458(2) . ?
N1 H1 0.8600 . ?
N2 C1 1.334(2) . ?
N2 C7 1.454(2) . ?
N2 H2 0.8600 . ?
N3 C1 1.330(2) . ?
N3 C5 1.474(2) . ?
N3 C4 1.473(2) . ?
C2 C3 1.503(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.509(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.511(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.374(2) . ?
C8 C13 1.394(2) . ?
C9 C10 1.405(2) . ?
C10 C11 1.391(3) . ?
C11 C12 1.406(2) . ?
C12 C13 1.373(2) . ?
C14 C15 1.378(2) . ?
C14 C19 1.394(2) . ?
C15 C16 1.407(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.409(3) . ?
C18 C19 1.376(2) . ?
Cl21 C21 1.746(2) . ?
Cl22 C21 1.751(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?

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
C8 O1 B1 106.87(13) . . ?
C13 O2 B1 106.49(13) . . ?
C14 O3 B1 105.63(13) . . ?
C19 O4 B1 105.28(13) . . ?
C1 N1 C2 121.24(16) . . ?
C1 N1 H1 119.4 . . ?
C2 N1 H1 119.4 . . ?
C1 N2 C7 122.63(16) . . ?
C1 N2 H2 118.7 . . ?
C7 N2 H2 118.7 . . ?
C1 N3 C5 121.69(15) . . ?
C1 N3 C4 122.28(16) . . ?
C5 N3 C4 115.88(16) . . ?
N3 C1 N2 120.91(16) . . ?
N3 C1 N1 120.98(16) . . ?
N2 C1 N1 118.10(16) . . ?
N1 C2 C3 108.39(16) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 C4 109.59(17) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 111.62(16) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 110.75(16) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 108.68(17) . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C6 109.32(16) . . ?
N2 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O1 C8 C9 128.71(15) . . ?
O1 C8 C13 110.16(14) . . ?
C9 C8 C13 121.13(15) . . ?
C8 C9 C10 118.32(16) . . ?
C8 C9 Cl1 119.95(13) . . ?
C10 C9 Cl1 121.73(13) . . ?
C11 C10 C9 120.54(16) . . ?
C11 C10 Cl2 119.82(13) . . ?
C9 C10 Cl2 119.63(14) . . ?
C10 C11 C12 120.39(16) . . ?
C10 C11 Cl3 120.22(13) . . ?
C12 C11 Cl3 119.39(14) . . ?
C13 C12 C11 118.34(16) . . ?
C13 C12 Cl4 119.21(13) . . ?
C11 C12 Cl4 122.45(14) . . ?
O2 C13 C12 127.32(15) . . ?
O2 C13 C8 111.45(14) . . ?
C12 C13 C8 121.23(15) . . ?
O3 C14 C15 127.82(16) . . ?
O3 C14 C19 111.17(15) . . ?
C15 C14 C19 120.96(16) . . ?
C14 C15 C16 118.04(17) . . ?
C14 C15 Cl5 119.74(14) . . ?
C16 C15 Cl5 122.21(14) . . ?
C17 C16 C15 120.86(16) . . ?
C17 C16 Cl6 120.11(14) . . ?
C15 C16 Cl6 119.03(15) . . ?
C16 C17 C18 120.64(16) . . ?
C16 C17 Cl7 120.30(14) . . ?
C18 C17 Cl7 119.05(15) . . ?
C19 C18 C17 117.76(17) . . ?
C19 C18 Cl8 119.54(14) . . ?
C17 C18 Cl8 122.70(14) . . ?
O4 C19 C18 127.89(16) . . ?
O4 C19 C14 110.37(14) . . ?
C18 C19 C14 121.71(16) . . ?
O3 B1 O2 111.07(14) . . ?
O3 B1 O1 113.49(14) . . ?
O2 B1 O1 105.03(13) . . ?
O3 B1 O4 105.15(13) . . ?
O2 B1 O4 111.05(14) . . ?
O1 B1 O4 111.17(14) . . ?
Cl21 C21 Cl22 111.53(14) . . ?
Cl21 C21 H21A 109.3 . . ?
Cl22 C21 H21A 109.3 . . ?
Cl21 C21 H21B 109.3 . . ?
Cl22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?

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
C5 N3 C1 N2 -4.3(3) . . . . ?
C4 N3 C1 N2 170.99(17) . . . . ?
C5 N3 C1 N1 174.72(17) . . . . ?
C4 N3 C1 N1 -10.0(3) . . . . ?
C7 N2 C1 N3 0.5(3) . . . . ?
C7 N2 C1 N1 -178.52(17) . . . . ?
C2 N1 C1 N3 -3.9(3) . . . . ?
C2 N1 C1 N2 175.11(16) . . . . ?
C1 N1 C2 C3 38.1(2) . . . . ?
N1 C2 C3 C4 -57.3(2) . . . . ?
C1 N3 C4 C3 -12.4(3) . . . . ?
C5 N3 C4 C3 163.08(18) . . . . ?
C2 C3 C4 N3 45.8(2) . . . . ?
C1 N3 C5 C6 -23.4(3) . . . . ?
C4 N3 C5 C6 161.01(18) . . . . ?
N3 C5 C6 C7 52.1(2) . . . . ?
C1 N2 C7 C6 30.2(2) . . . . ?
C5 C6 C7 N2 -55.0(2) . . . . ?
B1 O1 C8 C9 178.89(17) . . . . ?
B1 O1 C8 C13 -0.89(18) . . . . ?
O1 C8 C9 C10 178.98(16) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
O1 C8 C9 Cl1 -0.3(3) . . . . ?
C13 C8 C9 Cl1 179.46(13) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
Cl1 C9 C10 C11 178.96(14) . . . . ?
C8 C9 C10 Cl2 178.11(13) . . . . ?
Cl1 C9 C10 Cl2 -2.6(2) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
Cl2 C10 C11 C12 -176.31(14) . . . . ?
C9 C10 C11 Cl3 -177.48(13) . . . . ?
Cl2 C10 C11 Cl3 4.1(2) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
Cl3 C11 C12 C13 177.27(14) . . . . ?
C10 C11 C12 Cl4 177.96(14) . . . . ?
Cl3 C11 C12 Cl4 -2.5(2) . . . . ?
B1 O2 C13 C12 179.80(18) . . . . ?
B1 O2 C13 C8 0.24(18) . . . . ?
C11 C12 C13 O2 -178.75(16) . . . . ?
Cl4 C12 C13 O2 1.0(3) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
Cl4 C12 C13 C8 -179.49(13) . . . . ?
O1 C8 C13 O2 0.4(2) . . . . ?
C9 C8 C13 O2 -179.37(15) . . . . ?
O1 C8 C13 C12 -179.17(15) . . . . ?
C9 C8 C13 C12 1.0(3) . . . . ?
B1 O3 C14 C15 -167.76(17) . . . . ?
B1 O3 C14 C19 9.68(18) . . . . ?
O3 C14 C15 C16 175.98(16) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
O3 C14 C15 Cl5 -2.7(3) . . . . ?
C19 C14 C15 Cl5 -179.91(13) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
Cl5 C15 C16 C17 -179.60(14) . . . . ?
C14 C15 C16 Cl6 -178.12(13) . . . . ?
Cl5 C15 C16 Cl6 0.5(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
Cl6 C16 C17 C18 179.20(13) . . . . ?
C15 C16 C17 Cl7 -179.94(14) . . . . ?
Cl6 C16 C17 Cl7 -0.1(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
Cl7 C17 C18 C19 178.32(13) . . . . ?
C16 C17 C18 Cl8 -179.89(14) . . . . ?
Cl7 C17 C18 Cl8 -0.6(2) . . . . ?
B1 O4 C19 C18 168.36(17) . . . . ?
B1 O4 C19 C14 -9.45(17) . . . . ?
C17 C18 C19 O4 -176.10(16) . . . . ?
Cl8 C18 C19 O4 2.9(3) . . . . ?
C17 C18 C19 C14 1.5(3) . . . . ?
Cl8 C18 C19 C14 -179.53(13) . . . . ?
O3 C14 C19 O4 -0.07(19) . . . . ?
C15 C14 C19 O4 177.57(15) . . . . ?
O3 C14 C19 C18 -178.05(15) . . . . ?
C15 C14 C19 C18 -0.4(3) . . . . ?
C14 O3 B1 O2 105.37(15) . . . . ?
C14 O3 B1 O1 -136.56(15) . . . . ?
C14 O3 B1 O4 -14.84(17) . . . . ?
C13 O2 B1 O3 122.33(15) . . . . ?
C13 O2 B1 O1 -0.74(17) . . . . ?
C13 O2 B1 O4 -121.02(14) . . . . ?
C8 O1 B1 O3 -120.52(15) . . . . ?
C8 O1 B1 O2 0.99(17) . . . . ?
C8 O1 B1 O4 121.19(14) . . . . ?
C19 O4 B1 O3 14.78(16) . . . . ?
C19 O4 B1 O2 -105.44(15) . . . . ?
C19 O4 B1 O1 137.99(14) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dv66k2
_database_code_depnum_ccdc_archive 'CCDC 1944029'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 F3 N3 O4 S'
_chemical_formula_weight         483.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   22.713(5)
_cell_length_b                   9.776(2)
_cell_length_c                   23.112(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.37(3)
_cell_angle_gamma                90
_cell_volume                     4472.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120
_cell_measurement_reflns_used    2643
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79609
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86771
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         30.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13102
_reflns_number_gt                8759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al. 2009)'
_computing_publication_material  'encifer 1.5.1 (CCDC,2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+3.6106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13102
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.61168(2) 0.74002(5) 0.33474(3) 0.02298(11) Uani 1 1 d . . . . .
F1 F 0.52796(7) 0.94214(15) 0.31159(8) 0.0467(4) Uani 1 1 d . . . . .
F2 F 0.61660(9) 0.99897(16) 0.30687(10) 0.0609(5) Uani 1 1 d . . . . .
F3 F 0.62244(9) 0.96383(17) 0.40142(9) 0.0613(5) Uani 1 1 d . . . . .
O2 O 0.57844(9) 0.71242(18) 0.26481(8) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.57952(8) 0.67529(16) 0.36844(7) 0.0301(3) Uani 1 1 d . . . . .
O4 O 0.68411(8) 0.73145(18) 0.36889(9) 0.0391(4) Uani 1 1 d . . . . .
C22 C 0.59404(12) 0.9207(2) 0.33893(12) 0.0334(5) Uani 1 1 d . . . . .
S31 S 0.34893(2) 0.24717(5) 0.12202(2) 0.02192(11) Uani 1 1 d . . . . .
F31 F 0.37194(9) -0.01358(15) 0.11438(8) 0.0519(4) Uani 1 1 d . . . . .
F32 F 0.38544(8) 0.05134(15) 0.20964(7) 0.0458(4) Uani 1 1 d . . . . .
F33 F 0.46007(7) 0.10264(15) 0.18112(8) 0.0450(4) Uani 1 1 d . . . . .
O32 O 0.37468(8) 0.33846(16) 0.17755(8) 0.0317(3) Uani 1 1 d . . . . .
O33 O 0.36895(7) 0.28000(17) 0.07294(7) 0.0303(3) Uani 1 1 d . . . . .
O34 O 0.27912(8) 0.20896(19) 0.09426(8) 0.0358(4) Uani 1 1 d . . . . .
C52 C 0.39408(12) 0.0891(2) 0.15839(11) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.49811(7) 0.37171(15) 0.13213(8) 0.0278(3) Uani 1 1 d . . . . .
H1 H 0.456795 0.377369 0.111125 0.042 Uiso 1 1 calc R U . . .
N1 N 0.43748(9) 0.63408(18) 0.18672(9) 0.0252(4) Uani 1 1 d . . . . .
H1A H 0.479990 0.638207 0.199725 0.030 Uiso 1 1 calc R U . . .
N2 N 0.41911(8) 0.60942(19) 0.07968(9) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.32774(9) 0.63079(19) 0.09901(9) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.39455(10) 0.6249(2) 0.12223(10) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.41579(11) 0.6375(2) 0.23706(11) 0.0290(5) Uani 1 1 d . . . . .
H2A H 0.449181 0.685176 0.276339 0.035 Uiso 1 1 calc R U . . .
H2B H 0.411464 0.545029 0.249710 0.035 Uiso 1 1 calc R U . . .
C3 C 0.34868(12) 0.7102(2) 0.20867(13) 0.0353(5) Uani 1 1 d . . . . .
H3A H 0.331540 0.704530 0.239652 0.042 Uiso 1 1 calc R U . . .
H3B H 0.354440 0.806060 0.201757 0.042 Uiso 1 1 calc R U . . .
C4 C 0.29913(11) 0.6455(3) 0.14373(12) 0.0343(5) Uani 1 1 d . . . . .
H4A H 0.286389 0.556024 0.152134 0.041 Uiso 1 1 calc R U . . .
H4B H 0.258669 0.701264 0.122318 0.041 Uiso 1 1 calc R U . . .
C5 C 0.27768(11) 0.6102(3) 0.02886(12) 0.0419(6) Uani 1 1 d . . . . .
H5A H 0.252420 0.694342 0.011548 0.050 Uiso 1 1 calc R U . . .
H5B H 0.246091 0.540099 0.025895 0.050 Uiso 1 1 calc R U . . .
C6 C 0.30687(14) 0.5697(5) -0.01348(15) 0.0758(12) Uani 1 1 d . . . . .
H6A H 0.309826 0.470750 -0.013636 0.091 Uiso 1 1 calc R U . . .
H6B H 0.276657 0.599018 -0.058677 0.091 Uiso 1 1 calc R U . . .
C7 C 0.37335(12) 0.6269(3) 0.00805(12) 0.0443(6) Uani 1 1 d . . . . .
H7A H 0.368878 0.723637 -0.002587 0.053 Uiso 1 1 calc R U . . .
H7B H 0.392965 0.582935 -0.016159 0.053 Uiso 1 1 calc R U . . .
C8 C 0.49074(10) 0.6071(2) 0.10154(10) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.51859(10) 0.7325(2) 0.08716(10) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.54283(10) 0.7282(2) 0.04218(10) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.539887 0.647207 0.019797 0.032 Uiso 1 1 calc R U . . .
C11 C 0.57124(11) 0.8430(2) 0.03043(12) 0.0312(5) Uani 1 1 d . . . . .
H11 H 0.587132 0.839035 0.000262 0.037 Uiso 1 1 calc R U . . .
C12 C 0.57585(12) 0.9638(2) 0.06387(13) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.595832 1.040396 0.056871 0.043 Uiso 1 1 calc R U . . .
C13 C 0.55078(13) 0.9706(2) 0.10767(13) 0.0376(5) Uani 1 1 d . . . . .
H13 H 0.553483 1.052051 0.129648 0.045 Uiso 1 1 calc R U . . .
C14 C 0.52156(12) 0.8557(2) 0.11878(11) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.503903 0.861161 0.147495 0.036 Uiso 1 1 calc R U . . .
C15 C 0.52574(10) 0.4904(2) 0.12594(10) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.59902(10) 0.4718(2) 0.15031(9) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.64709(10) 0.5735(2) 0.18436(10) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.633446 0.658680 0.191377 0.031 Uiso 1 1 calc R U . . .
C18 C 0.71526(11) 0.5474(3) 0.20773(11) 0.0316(5) Uani 1 1 d . . . . .
H18 H 0.746923 0.615516 0.230341 0.038 Uiso 1 1 calc R U . . .
C19 C 0.73657(11) 0.4216(3) 0.19778(11) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.782296 0.404987 0.213796 0.041 Uiso 1 1 calc R U . . .
C20 C 0.68942(12) 0.3202(2) 0.16380(11) 0.0321(5) Uani 1 1 d . . . . .
H20 H 0.703399 0.235841 0.156292 0.039 Uiso 1 1 calc R U . . .
C21 C 0.62140(11) 0.3446(2) 0.14099(10) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.590164 0.275352 0.119172 0.031 Uiso 1 1 calc R U . . .
O31 O 0.64120(8) 0.65245(15) 0.50137(8) 0.0294(3) Uani 1 1 d . . . . .
H31 H 0.622856 0.637805 0.461320 0.044 Uiso 1 1 calc R U . . .
N31 N 0.70760(9) 0.4026(2) 0.45916(9) 0.0301(4) Uani 1 1 d . . . . .
H31A H 0.718518 0.410676 0.500280 0.036 Uiso 1 1 calc R U . . .
N32 N 0.59634(8) 0.39675(17) 0.43523(8) 0.0218(3) Uani 1 1 d . . . . .
N33 N 0.62352(9) 0.36411(18) 0.35066(8) 0.0251(4) Uani 1 1 d . . . . .
C31 C 0.64247(10) 0.3879(2) 0.41435(10) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.76116(12) 0.4057(4) 0.44165(12) 0.0457(7) Uani 1 1 d . . . . .
H32A H 0.770312 0.499745 0.435144 0.055 Uiso 1 1 calc R U . . .
H32B H 0.802179 0.367450 0.477707 0.055 Uiso 1 1 calc R U . . .
C33 C 0.74174(14) 0.3281(4) 0.38139(14) 0.0600(9) Uani 1 1 d . . . . .
H33A H 0.744232 0.231305 0.391621 0.072 Uiso 1 1 calc R U . . .
H33B H 0.773930 0.346350 0.366217 0.072 Uiso 1 1 calc R U . . .
C34 C 0.67282(12) 0.3598(3) 0.32682(11) 0.0338(5) Uani 1 1 d . . . . .
H34A H 0.673322 0.447569 0.307477 0.041 Uiso 1 1 calc R U . . .
H34B H 0.659179 0.290835 0.292440 0.041 Uiso 1 1 calc R U . . .
C35 C 0.55229(11) 0.3524(2) 0.29985(11) 0.0300(5) Uani 1 1 d . . . . .
H35A H 0.548111 0.292566 0.264538 0.036 Uiso 1 1 calc R U . . .
H35B H 0.534965 0.441701 0.280860 0.036 Uiso 1 1 calc R U . . .
C36 C 0.51154(11) 0.2955(2) 0.32984(11) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.463889 0.296093 0.297082 0.035 Uiso 1 1 calc R U . . .
H36B H 0.524941 0.201769 0.343936 0.035 Uiso 1 1 calc R U . . .
C37 C 0.52364(10) 0.3823(2) 0.38865(10) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.503852 0.472036 0.373347 0.032 Uiso 1 1 calc R U . . .
H37B H 0.501810 0.340468 0.411277 0.032 Uiso 1 1 calc R U . . .
C38 C 0.61526(10) 0.4156(2) 0.50428(10) 0.0212(4) Uani 1 1 d . . . . .
C39 C 0.60079(10) 0.2955(2) 0.53441(10) 0.0228(4) Uani 1 1 d . . . . .
C40 C 0.56065(12) 0.3072(2) 0.56453(12) 0.0311(5) Uani 1 1 d . . . . .
H40 H 0.544605 0.392648 0.567993 0.037 Uiso 1 1 calc R U . . .
C41 C 0.54449(14) 0.1923(3) 0.58937(13) 0.0403(6) Uani 1 1 d . . . . .
H41 H 0.517797 0.201201 0.609405 0.048 Uiso 1 1 calc R U . . .
C42 C 0.56806(14) 0.0645(3) 0.58436(14) 0.0437(6) Uani 1 1 d . . . . .
H42 H 0.557615 -0.012237 0.601332 0.052 Uiso 1 1 calc R U . . .
C43 C 0.60733(14) 0.0519(3) 0.55386(16) 0.0466(7) Uani 1 1 d . . . . .
H43 H 0.622988 -0.033735 0.550111 0.056 Uiso 1 1 calc R U . . .
C44 C 0.62332(12) 0.1665(2) 0.52895(13) 0.0330(5) Uani 1 1 d . . . . .
H44 H 0.649432 0.156854 0.508336 0.040 Uiso 1 1 calc R U . . .
C45 C 0.63615(10) 0.5397(2) 0.53281(10) 0.0226(4) Uani 1 1 d . . . . .
C46 C 0.65910(10) 0.5706(2) 0.60374(10) 0.0225(4) Uani 1 1 d . . . . .
C47 C 0.63500(10) 0.6890(2) 0.61902(11) 0.0250(4) Uani 1 1 d . . . . .
H47 H 0.604001 0.744300 0.584914 0.030 Uiso 1 1 calc R U . . .
C48 C 0.65680(11) 0.7248(2) 0.68435(11) 0.0285(4) Uani 1 1 d . . . . .
H48 H 0.639733 0.802784 0.693921 0.034 Uiso 1 1 calc R U . . .
C49 C 0.70401(11) 0.6446(2) 0.73556(11) 0.0304(5) Uani 1 1 d . . . . .
H49 H 0.719120 0.668973 0.779516 0.037 Uiso 1 1 calc R U . . .
C50 C 0.72850(11) 0.5278(2) 0.72074(11) 0.0294(5) Uani 1 1 d . . . . .
H50 H 0.760425 0.474218 0.755036 0.035 Uiso 1 1 calc R U . . .
C51 C 0.70595(10) 0.4896(2) 0.65513(10) 0.0259(4) Uani 1 1 d . . . . .
H51 H 0.722196 0.410203 0.645753 0.031 Uiso 1 1 calc R U . . .


_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
S1 O2 1.4346(17) . ?
S1 O4 1.4361(17) . ?
S1 O3 1.4485(15) . ?
S1 C22 1.824(2) . ?
F1 C22 1.329(3) . ?
F2 C22 1.330(3) . ?
F3 C22 1.329(3) . ?
S31 O32 1.4315(16) . ?
S31 O34 1.4379(16) . ?
S31 O33 1.4500(15) . ?
S31 C52 1.817(2) . ?
F31 C52 1.339(3) . ?
F32 C52 1.344(3) . ?
F33 C52 1.330(3) . ?
O1 C15 1.360(2) . ?
O1 H1 0.8200 . ?
N1 C1 1.325(3) . ?
N1 C2 1.470(3) . ?
N1 H1A 0.8600 . ?
N2 C1 1.356(3) . ?
N2 C8 1.448(3) . ?
N2 C7 1.470(3) . ?
N3 C1 1.340(3) . ?
N3 C5 1.468(3) . ?
N3 C4 1.473(3) . ?
C2 C3 1.509(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.480(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.450(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C15 1.346(3) . ?
C8 C9 1.490(3) . ?
C9 C14 1.393(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.484(3) . ?
C16 C21 1.399(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O31 C45 1.356(2) . ?
O31 H31 0.8200 . ?
N31 C31 1.334(3) . ?
N31 C32 1.459(3) . ?
N31 H31A 0.8600 . ?
N32 C31 1.354(2) . ?
N32 C38 1.447(3) . ?
N32 C37 1.470(3) . ?
N33 C31 1.336(3) . ?
N33 C35 1.465(3) . ?
N33 C34 1.471(3) . ?
C32 C33 1.452(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.484(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.508(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.509(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C45 1.351(3) . ?
C38 C39 1.482(3) . ?
C39 C44 1.390(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.391(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.487(3) . ?
C46 C51 1.389(3) . ?
C46 C47 1.398(3) . ?
C47 C48 1.384(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.392(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?

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
O2 S1 O4 115.86(11) . . ?
O2 S1 O3 113.45(10) . . ?
O4 S1 O3 115.01(10) . . ?
O2 S1 C22 103.53(11) . . ?
O4 S1 C22 104.45(10) . . ?
O3 S1 C22 102.28(10) . . ?
F1 C22 F3 107.5(2) . . ?
F1 C22 F2 107.4(2) . . ?
F3 C22 F2 108.0(2) . . ?
F1 C22 S1 110.72(16) . . ?
F3 C22 S1 111.26(17) . . ?
F2 C22 S1 111.88(16) . . ?
O32 S31 O34 115.99(10) . . ?
O32 S31 O33 114.61(10) . . ?
O34 S31 O33 114.13(10) . . ?
O32 S31 C52 103.04(10) . . ?
O34 S31 C52 103.54(11) . . ?
O33 S31 C52 103.17(10) . . ?
F33 C52 F31 107.76(19) . . ?
F33 C52 F32 107.63(19) . . ?
F31 C52 F32 107.50(19) . . ?
F33 C52 S31 111.68(16) . . ?
F31 C52 S31 111.70(16) . . ?
F32 C52 S31 110.39(16) . . ?
C15 O1 H1 109.5 . . ?
C1 N1 C2 123.01(17) . . ?
C1 N1 H1A 118.5 . . ?
C2 N1 H1A 118.5 . . ?
C1 N2 C8 122.69(17) . . ?
C1 N2 C7 119.23(18) . . ?
C8 N2 C7 116.59(17) . . ?
C1 N3 C5 123.23(19) . . ?
C1 N3 C4 121.73(19) . . ?
C5 N3 C4 114.79(17) . . ?
N1 C1 N3 120.78(18) . . ?
N1 C1 N2 119.07(18) . . ?
N3 C1 N2 120.15(19) . . ?
N1 C2 C3 109.01(19) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 109.72(19) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 111.67(18) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 114.3(2) . . ?
N3 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N3 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 113.5(3) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 N2 112.6(2) . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C15 C8 N2 119.43(18) . . ?
C15 C8 C9 124.25(17) . . ?
N2 C8 C9 115.87(17) . . ?
C14 C9 C10 118.83(19) . . ?
C14 C9 C8 120.72(18) . . ?
C10 C9 C8 120.45(19) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C8 C15 O1 123.99(18) . . ?
C8 C15 C16 125.81(18) . . ?
O1 C15 C16 110.19(17) . . ?
C21 C16 C17 118.42(19) . . ?
C21 C16 C15 118.36(18) . . ?
C17 C16 C15 123.17(18) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C45 O31 H31 109.5 . . ?
C31 N31 C32 123.03(18) . . ?
C31 N31 H31A 118.5 . . ?
C32 N31 H31A 118.5 . . ?
C31 N32 C38 122.55(16) . . ?
C31 N32 C37 121.35(17) . . ?
C38 N32 C37 116.07(16) . . ?
C31 N33 C35 121.96(17) . . ?
C31 N33 C34 121.63(18) . . ?
C35 N33 C34 116.22(17) . . ?
N31 C31 N33 120.65(18) . . ?
N31 C31 N32 118.27(18) . . ?
N33 C31 N32 121.08(18) . . ?
C33 C32 N31 110.7(2) . . ?
C33 C32 H32A 109.5 . . ?
N31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 113.8(2) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N33 C34 C33 111.55(19) . . ?
N33 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
N33 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N33 C35 C36 110.23(17) . . ?
N33 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N33 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 108.96(18) . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N32 C37 C36 110.89(17) . . ?
N32 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
N32 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C45 C38 N32 119.73(18) . . ?
C45 C38 C39 126.00(18) . . ?
N32 C38 C39 113.79(17) . . ?
C44 C39 C40 118.63(19) . . ?
C44 C39 C38 119.99(18) . . ?
C40 C39 C38 121.23(19) . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C38 C45 O31 124.78(18) . . ?
C38 C45 C46 124.75(18) . . ?
O31 C45 C46 110.45(17) . . ?
C51 C46 C47 119.11(19) . . ?
C51 C46 C45 122.27(18) . . ?
C47 C46 C45 118.55(18) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.5(2) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 120.8(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 119.8(2) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?

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
O2 S1 C22 F1 61.31(19) . . . . ?
O4 S1 C22 F1 -177.00(16) . . . . ?
O3 S1 C22 F1 -56.80(19) . . . . ?
O2 S1 C22 F3 -179.26(16) . . . . ?
O4 S1 C22 F3 -57.57(19) . . . . ?
O3 S1 C22 F3 62.62(18) . . . . ?
O2 S1 C22 F2 -58.39(19) . . . . ?
O4 S1 C22 F2 63.3(2) . . . . ?
O3 S1 C22 F2 -176.50(17) . . . . ?
O32 S31 C52 F33 -64.82(18) . . . . ?
O34 S31 C52 F33 173.95(15) . . . . ?
O33 S31 C52 F33 54.72(17) . . . . ?
O32 S31 C52 F31 174.42(16) . . . . ?
O34 S31 C52 F31 53.19(19) . . . . ?
O33 S31 C52 F31 -66.03(18) . . . . ?
O32 S31 C52 F32 54.88(18) . . . . ?
O34 S31 C52 F32 -66.35(17) . . . . ?
O33 S31 C52 F32 174.42(15) . . . . ?
C2 N1 C1 N3 6.1(3) . . . . ?
C2 N1 C1 N2 -173.86(19) . . . . ?
C5 N3 C1 N1 -174.9(2) . . . . ?
C4 N3 C1 N1 -0.9(3) . . . . ?
C5 N3 C1 N2 5.1(3) . . . . ?
C4 N3 C1 N2 179.06(19) . . . . ?
C8 N2 C1 N1 -2.2(3) . . . . ?
C7 N2 C1 N1 -167.8(2) . . . . ?
C8 N2 C1 N3 177.83(19) . . . . ?
C7 N2 C1 N3 12.2(3) . . . . ?
C1 N1 C2 C3 -33.1(3) . . . . ?
N1 C2 C3 C4 53.3(2) . . . . ?
C1 N3 C4 C3 24.0(3) . . . . ?
C5 N3 C4 C3 -161.5(2) . . . . ?
C2 C3 C4 N3 -49.8(3) . . . . ?
C1 N3 C5 C6 5.3(4) . . . . ?
C4 N3 C5 C6 -169.0(3) . . . . ?
N3 C5 C6 C7 -32.1(4) . . . . ?
C5 C6 C7 N2 47.9(4) . . . . ?
C1 N2 C7 C6 -39.2(4) . . . . ?
C8 N2 C7 C6 154.4(3) . . . . ?
C1 N2 C8 C15 81.7(3) . . . . ?
C7 N2 C8 C15 -112.4(2) . . . . ?
C1 N2 C8 C9 -105.7(2) . . . . ?
C7 N2 C8 C9 60.3(3) . . . . ?
C15 C8 C9 C14 -120.3(2) . . . . ?
N2 C8 C9 C14 67.5(3) . . . . ?
C15 C8 C9 C10 59.0(3) . . . . ?
N2 C8 C9 C10 -113.2(2) . . . . ?
C14 C9 C10 C11 1.9(3) . . . . ?
C8 C9 C10 C11 -177.46(19) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C9 1.4(4) . . . . ?
C10 C9 C14 C13 -2.6(3) . . . . ?
C8 C9 C14 C13 176.7(2) . . . . ?
N2 C8 C15 O1 -0.5(3) . . . . ?
C9 C8 C15 O1 -172.45(18) . . . . ?
N2 C8 C15 C16 -179.92(17) . . . . ?
C9 C8 C15 C16 8.1(3) . . . . ?
C8 C15 C16 C21 -146.5(2) . . . . ?
O1 C15 C16 C21 34.0(2) . . . . ?
C8 C15 C16 C17 36.0(3) . . . . ?
O1 C15 C16 C17 -143.51(19) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C15 C16 C17 C18 177.86(19) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C15 C16 C21 C20 -178.78(19) . . . . ?
C32 N31 C31 N33 5.4(3) . . . . ?
C32 N31 C31 N32 -175.1(2) . . . . ?
C35 N33 C31 N31 -177.8(2) . . . . ?
C34 N33 C31 N31 -3.0(3) . . . . ?
C35 N33 C31 N32 2.8(3) . . . . ?
C34 N33 C31 N32 177.49(19) . . . . ?
C38 N32 C31 N31 -2.7(3) . . . . ?
C37 N32 C31 N31 179.69(19) . . . . ?
C38 N32 C31 N33 176.80(18) . . . . ?
C37 N32 C31 N33 -0.8(3) . . . . ?
C31 N31 C32 C33 -27.9(4) . . . . ?
N31 C32 C33 C34 47.5(4) . . . . ?
C31 N33 C34 C33 23.1(3) . . . . ?
C35 N33 C34 C33 -161.8(2) . . . . ?
C32 C33 C34 N33 -45.8(4) . . . . ?
C31 N33 C35 C36 -30.5(3) . . . . ?
C34 N33 C35 C36 154.54(19) . . . . ?
N33 C35 C36 C37 54.1(2) . . . . ?
C31 N32 C37 C36 26.9(3) . . . . ?
C38 N32 C37 C36 -150.84(18) . . . . ?
C35 C36 C37 N32 -52.6(2) . . . . ?
C31 N32 C38 C45 75.5(3) . . . . ?
C37 N32 C38 C45 -106.8(2) . . . . ?
C31 N32 C38 C39 -112.0(2) . . . . ?
C37 N32 C38 C39 65.7(2) . . . . ?
C45 C38 C39 C44 -136.6(2) . . . . ?
N32 C38 C39 C44 51.5(3) . . . . ?
C45 C38 C39 C40 48.0(3) . . . . ?
N32 C38 C39 C40 -124.0(2) . . . . ?
C44 C39 C40 C41 0.9(3) . . . . ?
C38 C39 C40 C41 176.5(2) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C42 C43 C44 C39 0.4(4) . . . . ?
C40 C39 C44 C43 -1.1(4) . . . . ?
C38 C39 C44 C43 -176.7(2) . . . . ?
N32 C38 C45 O31 0.0(3) . . . . ?
C39 C38 C45 O31 -171.59(18) . . . . ?
N32 C38 C45 C46 -177.82(17) . . . . ?
C39 C38 C45 C46 10.6(3) . . . . ?
C38 C45 C46 C51 48.5(3) . . . . ?
O31 C45 C46 C51 -129.5(2) . . . . ?
C38 C45 C46 C47 -134.7(2) . . . . ?
O31 C45 C46 C47 47.3(2) . . . . ?
C51 C46 C47 C48 -0.7(3) . . . . ?
C45 C46 C47 C48 -177.62(18) . . . . ?
C46 C47 C48 C49 1.3(3) . . . . ?
C47 C48 C49 C50 -0.7(3) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C47 C46 C51 C50 -0.5(3) . . . . ?
C45 C46 C51 C50 176.33(19) . . . . ?
C49 C50 C51 C46 1.1(3) . . . . ?

_refine_diff_density_max         1.618
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2019_dvnm12_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1944030'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C H2 Cl2, C25 H30 B2 F3 N6 O5 S, C F3 O3 S'
_chemical_formula_sum            'C27 H32 B2 Cl2 F6 N6 O8 S2'
_chemical_formula_weight         839.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.366(4)
_cell_length_b                   13.352(5)
_cell_length_c                   13.473(5)
_cell_angle_alpha                101.351(16)
_cell_angle_beta                 108.564(15)
_cell_angle_gamma                117.557(13)
_cell_volume                     1705.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.71
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1360 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9294. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6338
_exptl_crystal_description       plate
_exptl_crystal_F_000             861.6315
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.336
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66454
_diffrn_reflns_theta_full        29.9900
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.41
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker Photon III C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8515
_reflns_number_total             9838
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.7519
_refine_diff_density_min         -0.8280
_refine_diff_density_rms         0.0873
_refine_ls_d_res_high            0.7109
_refine_ls_d_res_low             8.4650
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.0354
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+1.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1180
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C2, C32}
{C4, C34}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C32)
Uanis(C4) = Uanis(C34)
4. Others
 Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(C34)=Sof(H34a)=
 Sof(H34b)=1-FVAR(1)
 Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(C4)=Sof(H4a)=Sof(H4b)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C32(H32a,H32b), C33(H33a,H33b),
 C34(H34a,H34b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b),
 C31(H31a,H31b)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
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_refinement_flags_posn
_atom_site_disorder_group
Cl1 Cl 0.85497(6) 0.59614(5) 0.54386(6) 0.05267(15) Uani 1.000000 . .
Cl2 Cl 1.14276(7) 0.68176(6) 0.61676(5) 0.05914(16) Uani 1.000000 . .
S1 S 0.54980(4) 0.53855(3) 0.79139(3) 0.02045(8) Uani 1.000000 . .
S2 S 1.10539(4) 0.76261(3) 0.98106(3) 0.02212(8) Uani 1.000000 . .
F1 F 0.53923(16) 0.57933(12) 0.60814(10) 0.0509(3) Uani 1.000000 . .
F2 F 0.60258(15) 0.73388(11) 0.75177(11) 0.0455(3) Uani 1.000000 . .
F3 F 0.74301(12) 0.68301(11) 0.74908(12) 0.0455(3) Uani 1.000000 . .
F4 F 0.93880(13) 0.82486(13) 1.00279(11) 0.0488(3) Uani 1.000000 . .
F5 F 1.03528(15) 0.90098(12) 0.90463(11) 0.0494(3) Uani 1.000000 . .
F6 F 1.15248(14) 0.97654(10) 1.08838(11) 0.0472(3) Uani 1.000000 . .
O1 O 0.26471(10) 0.02784(9) 0.66612(8) 0.01801(18) Uani 1.000000 . .
O2 O 0.41609(9) 0.23898(8) 0.71002(8) 0.01546(17) Uani 1.000000 . .
O3 O 0.58626(10) 0.45081(9) 0.74562(9) 0.01922(19) Uani 1.000000 . .
O4 O 0.40499(13) 0.48112(12) 0.74072(14) 0.0411(3) Uani 1.000000 . .
O5 O 0.63296(15) 0.61101(11) 0.91092(10) 0.0327(3) Uani 1.000000 . .
O6 O 1.12363(16) 0.74411(13) 1.08508(11) 0.0411(3) Uani 1.000000 . .
O7 O 0.98990(12) 0.65644(10) 0.87781(10) 0.0301(2) Uani 1.000000 . .
O8 O 1.23016(13) 0.82946(13) 0.97246(14) 0.0433(3) Uani 1.000000 . .
N1 N 0.44429(12) 0.17465(11) 0.86784(10) 0.0193(2) Uani 1.000000 . .
N2 N 0.62608(11) 0.36052(10) 0.88999(10) 0.0173(2) Uani 1.000000 . .
N3 N 0.62528(12) 0.31881(11) 1.05139(10) 0.0201(2) Uani 1.000000 . .
N4 N 0.51077(11) 0.11067(10) 0.71989(10) 0.0172(2) Uani 1.000000 . .
N5 N 0.62964(11) 0.29413(10) 0.70102(10) 0.0166(2) Uani 1.000000 . .
N6 N 0.67911(12) 0.14626(11) 0.66055(10) 0.0184(2) Uani 1.000000 . .
C1 C 0.56600(13) 0.28494(12) 0.93778(11) 0.0171(2) Uani 1.000000 . .
C2 C 0.36604(17) 0.0936(2) 0.91347(16) 0.0404(5) Uani 0.552(5) . 1
H2a H 0.26730(17) 0.0608(2) 0.86842(16) 0.0484(6) Uiso 0.552(5) R 1
H2b H 0.37382(17) 0.0221(2) 0.89993(16) 0.0484(6) Uiso 0.552(5) R 1
C3 C 0.4043(3) 0.1454(2) 1.0285(2) 0.0225(7) Uani 0.552(5) . 1
H3a H 0.3676(3) 0.1964(2) 1.0400(2) 0.0270(8) Uiso 0.552(5) R 1
H3b H 0.3653(3) 0.0792(2) 1.0550(2) 0.0270(8) Uiso 0.552(5) R 1
C4 C 0.57053(17) 0.23054(15) 1.10159(13) 0.0267(3) Uani 0.552(5) . 1
H4a H 0.60674(17) 0.17821(15) 1.09882(13) 0.0321(4) Uiso 0.552(5) R 1
H4b H 0.59953(17) 0.27587(15) 1.18277(13) 0.0321(4) Uiso 0.552(5) R 1
C32 C 0.36604(17) 0.0936(2) 0.91347(16) 0.0404(5) Uani 0.448(5) . 2
H32a H 0.30754(17) 0.1180(2) 0.93087(16) 0.0484(6) Uiso 0.448(5) R 2
H32b H 0.30527(17) 0.0066(2) 0.85619(16) 0.0484(6) Uiso 0.448(5) R 2
C33 C 0.4664(3) 0.1059(3) 1.0194(3) 0.0232(8) Uani 0.448(5) . 2
H33a H 0.4152(3) 0.0594(3) 1.0558(3) 0.0279(10) Uiso 0.448(5) R 2
H33b H 0.5119(3) 0.0672(3) 0.9981(3) 0.0279(10) Uiso 0.448(5) R 2
C34 C 0.57053(17) 0.23054(15) 1.10159(13) 0.0267(3) Uani 0.448(5) . 2
H34a H 0.64802(17) 0.23251(15) 1.15616(13) 0.0321(4) Uiso 0.448(5) R 2
H34b H 0.53163(17) 0.25810(15) 1.14571(13) 0.0321(4) Uiso 0.448(5) R 2
C5 C 0.75936(15) 0.43516(13) 1.13241(12) 0.0231(3) Uani 1.000000 . .
H5a H 0.75545(15) 0.47043(13) 1.20203(12) 0.0277(3) Uiso 1.000000 R .
H5b H 0.83162(15) 0.41845(13) 1.15573(12) 0.0277(3) Uiso 1.000000 R .
C6 C 0.79718(15) 0.52781(13) 1.07939(13) 0.0235(3) Uani 1.000000 . .
H6a H 0.73893(15) 0.56036(13) 1.07295(13) 0.0282(3) Uiso 1.000000 R .
H6b H 0.89523(15) 0.59815(13) 1.12815(13) 0.0282(3) Uiso 1.000000 R .
C7 C 0.77420(13) 0.46329(13) 0.96168(12) 0.0203(3) Uani 1.000000 . .
H7a H 0.83216(13) 0.43042(13) 0.96821(12) 0.0244(3) Uiso 1.000000 R .
H7b H 0.80053(13) 0.52267(13) 0.92583(12) 0.0244(3) Uiso 1.000000 R .
C8 C 0.60751(13) 0.18301(12) 0.69419(11) 0.0160(2) Uani 1.000000 . .
C9 C 0.50678(15) 0.00311(13) 0.73614(13) 0.0220(3) Uani 1.000000 . .
H9a H 0.58394(15) 0.03132(13) 0.81132(13) 0.0263(3) Uiso 1.000000 R .
H9b H 0.41879(15) -0.05324(13) 0.73519(13) 0.0263(3) Uiso 1.000000 R .
C10 C 0.51903(16) -0.06449(13) 0.64096(14) 0.0257(3) Uani 1.000000 . .
H10a H 0.51651(16) -0.13691(13) 0.65095(14) 0.0308(3) Uiso 1.000000 R .
H10b H 0.44083(16) -0.09444(13) 0.56578(14) 0.0308(3) Uiso 1.000000 R .
C11 C 0.65448(16) 0.02389(14) 0.64494(13) 0.0242(3) Uani 1.000000 . .
H11a H 0.65355(16) -0.01165(14) 0.57264(13) 0.0290(3) Uiso 1.000000 R .
H11b H 0.73122(16) 0.03377(14) 0.70896(13) 0.0290(3) Uiso 1.000000 R .
C12 C 0.80646(14) 0.23128(13) 0.65841(13) 0.0222(3) Uani 1.000000 . .
H12a H 0.88171(14) 0.22581(13) 0.70561(13) 0.0266(3) Uiso 1.000000 R .
H12b H 0.79185(14) 0.20534(13) 0.57863(13) 0.0266(3) Uiso 1.000000 R .
C13 C 0.85017(14) 0.36427(13) 0.70327(13) 0.0228(3) Uani 1.000000 . .
H13a H 0.89883(14) 0.40147(13) 0.78823(13) 0.0274(3) Uiso 1.000000 R .
H13b H 0.91437(14) 0.41294(13) 0.67649(13) 0.0274(3) Uiso 1.000000 R .
C14 C 0.72324(14) 0.36755(13) 0.66018(13) 0.0200(3) Uani 1.000000 . .
H14a H 0.67586(14) 0.33257(13) 0.57526(13) 0.0241(3) Uiso 1.000000 R .
H14b H 0.75052(14) 0.45411(13) 0.68938(13) 0.0241(3) Uiso 1.000000 R .
C15 C 0.22766(13) 0.05501(12) 0.57347(11) 0.0161(2) Uani 1.000000 . .
C16 C 0.31659(13) 0.17565(12) 0.59252(11) 0.0160(2) Uani 1.000000 . .
C17 C 0.30100(14) 0.22476(13) 0.51095(12) 0.0193(2) Uani 1.000000 . .
H17 H 0.36503(14) 0.30886(13) 0.52773(12) 0.0231(3) Uiso 1.000000 R .
C18 C 0.18739(15) 0.14434(13) 0.40453(12) 0.0205(3) Uani 1.000000 . .
H18 H 0.17368(15) 0.17321(13) 0.34562(12) 0.0246(3) Uiso 1.000000 R .
C19 C 0.09031(14) 0.01953(13) 0.38061(12) 0.0184(2) Uani 1.000000 . .
C20 C -0.02803(15) -0.06189(14) 0.27138(12) 0.0229(3) Uani 1.000000 . .
H20 H -0.04142(15) -0.03332(14) 0.21222(12) 0.0275(3) Uiso 1.000000 R .
C21 C -0.12329(15) -0.18139(14) 0.25030(13) 0.0245(3) Uani 1.000000 . .
H21 H -0.20266(15) -0.23436(14) 0.17713(13) 0.0295(3) Uiso 1.000000 R .
C22 C -0.10420(14) -0.22611(13) 0.33646(13) 0.0226(3) Uani 1.000000 . .
H22 H -0.17118(14) -0.30892(13) 0.32078(13) 0.0271(3) Uiso 1.000000 R .
C23 C 0.00939(14) -0.15186(13) 0.44220(12) 0.0197(2) Uani 1.000000 . .
H23 H 0.02174(14) -0.18324(13) 0.49932(12) 0.0236(3) Uiso 1.000000 R .
C24 C 0.10868(13) -0.02788(12) 0.46629(11) 0.0166(2) Uani 1.000000 . .
C25 C 0.61274(17) 0.63994(14) 0.72046(14) 0.0265(3) Uani 1.000000 . .
C26 C 1.05531(17) 0.87149(15) 0.99493(15) 0.0291(3) Uani 1.000000 . .
C31 C 1.0263(3) 0.6991(2) 0.65628(19) 0.0547(6) Uani 1.000000 . .
H31a H 1.0529(3) 0.7853(2) 0.67490(19) 0.0657(7) Uiso 1.000000 R .
H31b H 1.0321(3) 0.6827(2) 0.72568(19) 0.0657(7) Uiso 1.000000 R .
B1 B 0.40690(15) 0.13155(13) 0.74391(13) 0.0168(3) Uani 1.000000 . .
B2 B 0.56882(14) 0.33876(13) 0.76412(13) 0.0160(3) Uani 1.000000 . .


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 C31 1.765(3) . ?
Cl2 C31 1.777(3) . ?
S1 O3 1.5289(11) . ?
S1 O4 1.4163(14) . ?
S1 O5 1.4138(14) . ?
S1 C25 1.8329(16) . ?
S2 O6 1.4362(14) . ?
S2 O7 1.4388(13) . ?
S2 O8 1.4391(14) . ?
S2 C26 1.8253(17) . ?
F1 C25 1.316(2) . ?
F2 C25 1.3184(18) . ?
F3 C25 1.317(2) . ?
F4 C26 1.330(2) . ?
F5 C26 1.336(2) . ?
F6 C26 1.334(2) . ?
O1 C15 1.3666(16) . ?
O1 B1 1.4527(18) . ?
O2 C16 1.4161(17) . ?
O2 B1 1.5552(17) . ?
O2 B2 1.5122(17) . ?
O3 B2 1.4931(17) . ?
N1 C1 1.3498(18) . ?
N1 C2 1.4689(19) . ?
N1 C32 1.4689(19) . ?
N1 B1 1.489(2) . ?
N2 C1 1.3607(17) . ?
N2 C7 1.4822(18) . ?
N2 B2 1.521(2) . ?
N3 C1 1.3384(18) . ?
N3 C4 1.4738(19) . ?
N3 C34 1.4738(19) . ?
N3 C5 1.4666(19) . ?
N4 C8 1.3456(17) . ?
N4 C9 1.4759(17) . ?
N4 B1 1.5469(19) . ?
N5 C8 1.3562(17) . ?
N5 C14 1.4736(16) . ?
N5 B2 1.5054(18) . ?
N6 C8 1.3416(17) . ?
N6 C11 1.4731(19) . ?
N6 C12 1.4688(18) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.384(3) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.611(3) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.482(4) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C33 C34 1.427(4) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.512(2) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.512(2) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C9 C10 1.509(2) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.513(2) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.514(2) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.515(2) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C15 C16 1.3743(18) . ?
C15 C24 1.4094(19) . ?
C16 C17 1.3930(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(2) . ?
C19 C20 1.420(2) . ?
C19 C24 1.4279(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.4168(19) . ?
C31 H31a 0.9900 . ?
C31 H31b 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
O4 S1 O3 111.76(7) . . ?
O5 S1 O3 113.10(7) . . ?
O5 S1 O4 120.02(9) . . ?
C25 S1 O3 95.58(6) . . ?
C25 S1 O4 106.09(8) . . ?
C25 S1 O5 106.93(7) . . ?
O7 S2 O6 115.09(8) . . ?
O8 S2 O6 115.31(10) . . ?
O8 S2 O7 114.64(8) . . ?
C26 S2 O6 102.97(8) . . ?
C26 S2 O7 103.68(8) . . ?
C26 S2 O8 102.66(8) . . ?
B1 O1 C15 104.47(10) . . ?
B1 O2 C16 102.60(9) . . ?
B2 O2 C16 128.50(10) . . ?
B2 O2 B1 105.58(9) . . ?
B2 O3 S1 130.90(9) . . ?
B1 N1 C1 115.70(11) . . ?
C7 N2 C1 117.33(11) . . ?
B2 N2 C1 127.47(11) . . ?
B2 N2 C7 114.04(10) . . ?
C5 N3 C1 123.63(12) . . ?
C9 N4 C8 118.04(11) . . ?
B1 N4 C8 127.50(11) . . ?
B1 N4 C9 114.29(10) . . ?
C14 N5 C8 118.67(11) . . ?
B2 N5 C8 115.73(11) . . ?
B2 N5 C14 125.14(11) . . ?
C11 N6 C8 123.02(12) . . ?
C12 N6 C8 123.12(11) . . ?
C12 N6 C11 112.77(11) . . ?
N2 C1 N1 118.41(12) . . ?
N3 C1 N1 120.48(12) . . ?
N3 C1 N2 121.10(12) . . ?
H2b C2 H2a 107.3 . . ?
C3 C2 H2a 108.04(13) . . ?
C3 C2 H2b 108.04(15) . . ?
H3a C3 C2 109.84(15) . . ?
H3b C3 C2 109.84(13) . . ?
H3b C3 H3a 108.3 . . ?
C4 C3 C2 109.21(18) . . ?
C4 C3 H3a 109.84(11) . . ?
C4 C3 H3b 109.84(11) . . ?
H4a C4 C3 110.06(11) . . ?
H4b C4 C3 110.06(11) . . ?
H4b C4 H4a 108.4 . . ?
H32b C32 H32a 108.4 . . ?
C33 C32 H32a 110.09(16) . . ?
C33 C32 H32b 110.09(16) . . ?
H33a C33 C32 108.66(13) . . ?
H33b C33 C32 108.66(17) . . ?
H33b C33 H33a 107.6 . . ?
C34 C33 C32 114.4(2) . . ?
C34 C33 H33a 108.66(14) . . ?
C34 C33 H33b 108.66(15) . . ?
H34a C34 C33 108.69(15) . . ?
H34b C34 C33 108.69(15) . . ?
H34b C34 H34a 107.6 . . ?
H5a C5 N3 109.41(7) . . ?
H5b C5 N3 109.41(8) . . ?
H5b C5 H5a 108.0 . . ?
C6 C5 N3 111.15(12) . . ?
C6 C5 H5a 109.41(8) . . ?
C6 C5 H5b 109.41(8) . . ?
H6a C6 C5 110.03(8) . . ?
H6b C6 C5 110.03(8) . . ?
H6b C6 H6a 108.4 . . ?
C7 C6 C5 108.35(12) . . ?
C7 C6 H6a 110.03(8) . . ?
C7 C6 H6b 110.03(7) . . ?
C6 C7 N2 108.73(11) . . ?
H7a C7 N2 109.94(7) . . ?
H7a C7 C6 109.94(8) . . ?
H7b C7 N2 109.94(7) . . ?
H7b C7 C6 109.94(8) . . ?
H7b C7 H7a 108.3 . . ?
N5 C8 N4 118.26(11) . . ?
N6 C8 N4 121.42(12) . . ?
N6 C8 N5 120.31(12) . . ?
H9a C9 N4 109.83(7) . . ?
H9b C9 N4 109.83(7) . . ?
H9b C9 H9a 108.3 . . ?
C10 C9 N4 109.24(12) . . ?
C10 C9 H9a 109.83(8) . . ?
C10 C9 H9b 109.83(8) . . ?
H10a C10 C9 109.99(8) . . ?
H10b C10 C9 109.99(8) . . ?
H10b C10 H10a 108.4 . . ?
C11 C10 C9 108.51(12) . . ?
C11 C10 H10a 109.99(8) . . ?
C11 C10 H10b 109.99(8) . . ?
C10 C11 N6 111.96(12) . . ?
H11a C11 N6 109.22(8) . . ?
H11a C11 C10 109.22(8) . . ?
H11b C11 N6 109.22(7) . . ?
H11b C11 C10 109.22(8) . . ?
H11b C11 H11a 107.9 . . ?
H12a C12 N6 109.11(7) . . ?
H12b C12 N6 109.11(7) . . ?
H12b C12 H12a 107.8 . . ?
C13 C12 N6 112.45(11) . . ?
C13 C12 H12a 109.11(8) . . ?
C13 C12 H12b 109.11(8) . . ?
H13a C13 C12 109.83(8) . . ?
H13b C13 C12 109.83(7) . . ?
H13b C13 H13a 108.3 . . ?
C14 C13 C12 109.26(11) . . ?
C14 C13 H13a 109.83(8) . . ?
C14 C13 H13b 109.83(7) . . ?
C13 C14 N5 108.55(11) . . ?
H14a C14 N5 109.98(7) . . ?
H14a C14 C13 109.98(8) . . ?
H14b C14 N5 109.98(7) . . ?
H14b C14 C13 109.98(8) . . ?
H14b C14 H14a 108.4 . . ?
C16 C15 O1 114.17(11) . . ?
C24 C15 O1 125.68(11) . . ?
C24 C15 C16 120.14(12) . . ?
C15 C16 O2 107.18(11) . . ?
C17 C16 O2 127.99(11) . . ?
C17 C16 C15 124.64(12) . . ?
H17 C17 C16 121.92(8) . . ?
C18 C17 C16 116.16(12) . . ?
C18 C17 H17 121.92(8) . . ?
H18 C18 C17 119.13(8) . . ?
C19 C18 C17 121.73(13) . . ?
C19 C18 H18 119.13(8) . . ?
C20 C19 C18 121.30(13) . . ?
C24 C19 C18 120.78(12) . . ?
C24 C19 C20 117.93(12) . . ?
H20 C20 C19 119.62(8) . . ?
C21 C20 C19 120.76(14) . . ?
C21 C20 H20 119.62(9) . . ?
H21 C21 C20 119.76(9) . . ?
C22 C21 C20 120.48(13) . . ?
C22 C21 H21 119.76(8) . . ?
H22 C22 C21 119.58(8) . . ?
C23 C22 C21 120.84(13) . . ?
C23 C22 H22 119.58(9) . . ?
H23 C23 C22 120.14(9) . . ?
C24 C23 C22 119.73(13) . . ?
C24 C23 H23 120.14(8) . . ?
C19 C24 C15 116.51(12) . . ?
C23 C24 C15 123.23(12) . . ?
C23 C24 C19 120.25(12) . . ?
F1 C25 S1 110.71(11) . . ?
F2 C25 S1 109.46(11) . . ?
F2 C25 F1 108.70(14) . . ?
F3 C25 S1 110.56(11) . . ?
F3 C25 F1 108.42(15) . . ?
F3 C25 F2 108.94(14) . . ?
F4 C26 S2 111.69(12) . . ?
F5 C26 S2 111.32(12) . . ?
F5 C26 F4 107.47(14) . . ?
F6 C26 S2 111.42(12) . . ?
F6 C26 F4 107.33(14) . . ?
F6 C26 F5 107.38(14) . . ?
Cl2 C31 Cl1 110.82(12) . . ?
H31a C31 Cl1 109.48(8) . . ?
H31a C31 Cl2 109.48(8) . . ?
H31b C31 Cl1 109.48(7) . . ?
H31b C31 Cl2 109.48(7) . . ?
H31b C31 H31a 108.1 . . ?
O2 B1 O1 103.16(10) . . ?
N1 B1 O1 115.55(11) . . ?
N1 B1 O2 105.90(11) . . ?
N4 B1 O1 111.82(11) . . ?
N4 B1 O2 106.40(10) . . ?
N4 B1 N1 112.90(11) . . ?
O3 B2 O2 108.85(10) . . ?
N2 B2 O2 105.12(10) . . ?
N2 B2 O3 113.35(11) . . ?
N5 B2 O2 108.15(10) . . ?
N5 B2 O3 106.53(10) . . ?
N5 B2 N2 114.65(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
