# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1956847'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_final_a             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H38 B N2, C F3 O3 S'
_chemical_formula_sum            'C26 H38 B F3 N2 O3 S'
_chemical_formula_weight         526.45

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   10.1404(6)
_cell_length_b                   10.7992(7)
_cell_length_c                   14.1434(10)
_cell_angle_alpha                109.794(2)
_cell_angle_beta                 104.440(2)
_cell_angle_gamma                99.480(2)
_cell_volume                     1357.49(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    5322
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.09


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -2.00 0.0920
1.00 1.00 -2.00 0.0420
-1.00 -1.00 2.00 0.0490
0.00 0.00 1.00 0.0770
2.00 -1.00 2.00 0.0230
-2.00 1.00 -2.00 0.0690
2.00 -2.00 -1.00 0.0990
0.00 1.00 0.00 0.1230
1.00 1.00 0.00 0.0480
-2.00 -2.00 1.00 0.0100
2.00 2.00 -1.00 0.0350

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            22441
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5991
_reflns_number_gt                4211
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The triflate counteranion was modelled as 3-fold disordered, 
once by rotation around the SC axis, once by centrosymmetry + rotation. 
The parts were refined with 3 FVAR summed to 1 in a 42:41:17 ratio. 
The bond distances in these parts were equalized with SAME and the ADPs restrained with SIMU 0.003.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5991
_refine_ls_number_parameters     488
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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
N2 N 0.78338(14) 0.60492(14) 0.33975(11) 0.0150(3) Uani 1 1 d . . . . .
N1 N 0.57559(15) 0.68137(15) 0.11114(11) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.70946(18) 0.66763(17) 0.29222(13) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.88204(18) 0.69541(18) 0.45373(13) 0.0177(4) Uani 1 1 d . . . . .
C3 C 1.03100(19) 0.6790(2) 0.46817(15) 0.0251(4) Uani 1 1 d . . . . .
H3A H 1.091243 0.734164 0.542065 0.038 Uiso 1 1 calc R U . . .
H3B H 1.069769 0.709729 0.420482 0.038 Uiso 1 1 calc R U . . .
H3C H 1.027969 0.582535 0.451258 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8276(2) 0.6601(2) 0.53494(14) 0.0250(4) Uani 1 1 d . . . . .
H4A H 0.892505 0.718853 0.606780 0.037 Uiso 1 1 calc R U . . .
H4B H 0.821866 0.564061 0.522299 0.037 Uiso 1 1 calc R U . . .
H4C H 0.733391 0.674641 0.528066 0.037 Uiso 1 1 calc R U . . .
C5 C 0.87426(19) 0.83688(18) 0.45707(14) 0.0214(4) Uani 1 1 d . . . . .
H5A H 0.958389 0.881980 0.445398 0.026 Uiso 1 1 calc R U . . .
H5AB H 0.870920 0.895165 0.527110 0.026 Uiso 1 1 calc R U . . .
C6 C 0.73842(19) 0.81568(18) 0.36796(13) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.7657(2) 0.92238(19) 0.32074(15) 0.0274(4) Uani 1 1 d . . . . .
H7A H 0.799197 1.014303 0.377678 0.041 Uiso 1 1 calc R U . . .
H7B H 0.677682 0.914603 0.268052 0.041 Uiso 1 1 calc R U . . .
H7C H 0.837672 0.906316 0.286370 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6090(2) 0.8279(2) 0.40467(15) 0.0274(4) Uani 1 1 d . . . . .
H8A H 0.629278 0.919042 0.460548 0.041 Uiso 1 1 calc R U . . .
H8B H 0.587777 0.758233 0.432663 0.041 Uiso 1 1 calc R U . . .
H8C H 0.527269 0.814344 0.344230 0.041 Uiso 1 1 calc R U . . .
C9 C 0.77685(18) 0.45945(17) 0.29236(13) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.87116(18) 0.42133(18) 0.23704(14) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.96575(19) 0.51891(19) 0.20958(15) 0.0236(4) Uani 1 1 d . . . . .
H11 H 0.962938 0.614190 0.249079 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9079(2) 0.4843(2) 0.09001(16) 0.0316(5) Uani 1 1 d . . . . .
H12A H 0.959331 0.555120 0.073626 0.047 Uiso 1 1 calc R U . . .
H12B H 0.806991 0.479945 0.069639 0.047 Uiso 1 1 calc R U . . .
H12C H 0.920374 0.395524 0.050308 0.047 Uiso 1 1 calc R U . . .
C13 C 1.1201(2) 0.5133(2) 0.23995(19) 0.0363(5) Uani 1 1 d . . . . .
H13A H 1.178044 0.583040 0.226258 0.054 Uiso 1 1 calc R U . . .
H13B H 1.125641 0.422572 0.197356 0.054 Uiso 1 1 calc R U . . .
H13C H 1.155269 0.530524 0.315638 0.054 Uiso 1 1 calc R U . . .
C14 C 0.86970(19) 0.28421(19) 0.19893(14) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.933483 0.256134 0.162393 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7774(2) 0.18767(19) 0.21303(14) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.779998 0.094915 0.188065 0.027 Uiso 1 1 calc R U . . .
C16 C 0.68165(19) 0.22636(18) 0.26339(13) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.616571 0.158792 0.270516 0.024 Uiso 1 1 calc R U . . .
C17 C 0.67814(17) 0.36259(17) 0.30416(13) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.56649(18) 0.39595(18) 0.35530(14) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.584231 0.497633 0.386543 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5740(2) 0.3451(2) 0.44507(15) 0.0257(4) Uani 1 1 d . . . . .
H19A H 0.517249 0.386311 0.487219 0.039 Uiso 1 1 calc R U . . .
H19B H 0.672657 0.371301 0.490941 0.039 Uiso 1 1 calc R U . . .
H19C H 0.536918 0.245271 0.414362 0.039 Uiso 1 1 calc R U . . .
C20 C 0.41754(19) 0.3336(2) 0.27313(15) 0.0239(4) Uani 1 1 d . . . . .
H20A H 0.348112 0.360372 0.307655 0.036 Uiso 1 1 calc R U . . .
H20B H 0.397208 0.233696 0.242912 0.036 Uiso 1 1 calc R U . . .
H20C H 0.411982 0.366968 0.216238 0.036 Uiso 1 1 calc R U . . .
C21 C 0.46004(19) 0.72600(18) 0.09088(14) 0.0206(4) Uani 1 1 d . . . . .
H21 H 0.386517 0.702071 0.117259 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4453(2) 0.80599(19) 0.03254(15) 0.0253(4) Uani 1 1 d . . . . .
H22 H 0.362780 0.836921 0.019284 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5516(2) 0.84028(19) -0.00615(14) 0.0250(4) Uani 1 1 d . . . . .
H23 H 0.543017 0.894365 -0.046989 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6710(2) 0.79493(19) 0.01527(15) 0.0245(4) Uani 1 1 d . . . . .
H24 H 0.745914 0.818021 -0.010153 0.029 Uiso 1 1 calc R U . . .
C25 C 0.67991(19) 0.71603(19) 0.07381(14) 0.0213(4) Uani 1 1 d . . . . .
H25 H 0.762019 0.684896 0.088463 0.026 Uiso 1 1 calc R U . . .
B1 B 0.5893(2) 0.5882(2) 0.17728(16) 0.0200(4) Uani 1 1 d . . . . .
H1 H 0.483(2) 0.565(2) 0.1923(16) 0.026(5) Uiso 1 1 d . . . . .
H2 H 0.608(2) 0.4908(19) 0.1262(15) 0.019(5) Uiso 1 1 d . . . . .
C26_1 C 0.1069(15) 0.9422(12) 0.1379(8) 0.0374(18) Uani 0.424(3) 1 d D U P A 1
F1_1 F 0.0154(10) 0.8116(9) 0.0481(7) 0.0456(17) Uani 0.424(3) 1 d D U P A 1
F2_1 F 0.1899(14) 0.9780(15) 0.0866(11) 0.046(2) Uani 0.424(3) 1 d D U P A 1
F3_1 F 0.0155(7) 1.0330(8) 0.1453(6) 0.0465(15) Uani 0.424(3) 1 d D U P A 1
S1_1 S 0.1929(5) 0.9144(5) 0.2535(4) 0.0306(8) Uani 0.424(3) 1 d D U P A 1
O1_1 O 0.2761(9) 0.8436(8) 0.2253(8) 0.0368(17) Uani 0.424(3) 1 d D U P A 1
O2_1 O 0.2575(9) 1.0534(10) 0.3198(10) 0.0387(17) Uani 0.424(3) 1 d D U P A 1
O3_1 O 0.0613(9) 0.8620(11) 0.2694(8) 0.0441(19) Uani 0.424(3) 1 d D U P A 1
C26_2 C 0.1742(15) 0.9204(14) 0.2341(9) 0.0347(18) Uani 0.407(2) 1 d D U P B 2
F1_2 F 0.2436(8) 0.8035(8) 0.2044(7) 0.0347(16) Uani 0.407(2) 1 d D U P B 2
F2_2 F 0.0977(8) 0.8858(10) 0.2910(7) 0.0405(19) Uani 0.407(2) 1 d D U P B 2
F3_2 F 0.2953(8) 1.0348(8) 0.3162(8) 0.046(2) Uani 0.407(2) 1 d D U P B 2
S1_2 S 0.0951(3) 0.9449(3) 0.11458(19) 0.0285(5) Uani 0.407(2) 1 d D U P B 2
O1_2 O -0.0008(11) 0.8357(12) 0.0666(10) 0.044(2) Uani 0.407(2) 1 d D U P B 2
O2_2 O 0.0526(10) 1.0565(10) 0.1728(8) 0.046(2) Uani 0.407(2) 1 d D U P B 2
O3_2 O 0.2217(12) 0.9923(19) 0.0926(15) 0.035(2) Uani 0.407(2) 1 d D U P B 2
C26_3 C 0.1249(15) 0.9757(14) 0.1772(12) 0.040(2) Uani 0.169(3) 1 d D U P C 3
F1_3 F -0.0152(11) 0.8895(13) 0.1053(10) 0.062(3) Uani 0.169(3) 1 d D U P C 3
F2_3 F 0.1034(11) 1.0971(11) 0.2176(9) 0.048(2) Uani 0.169(3) 1 d D U P C 3
F3_3 F 0.193(3) 1.006(2) 0.1025(19) 0.036(4) Uani 0.169(3) 1 d D U P C 3
S1_3 S 0.2179(11) 0.8996(11) 0.2539(9) 0.0325(18) Uani 0.169(3) 1 d D U P C 3
O1_3 O 0.1994(16) 0.7759(16) 0.1786(13) 0.043(3) Uani 0.169(3) 1 d D U P C 3
O2_3 O 0.1386(15) 0.9021(18) 0.3222(11) 0.038(3) Uani 0.169(3) 1 d D U P C 3
O3_3 O 0.3530(10) 1.0033(12) 0.3049(10) 0.039(3) Uani 0.169(3) 1 d D U P C 3


_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
N2 C1 1.302(2) . ?
N2 C9 1.467(2) . ?
N2 C2 1.537(2) . ?
N1 C21 1.341(2) . ?
N1 C25 1.349(2) . ?
N1 B1 1.589(2) . ?
C1 C6 1.523(2) . ?
C1 B1 1.608(3) . ?
C2 C4 1.521(2) . ?
C2 C3 1.521(2) . ?
C2 C5 1.528(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.541(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.536(2) . ?
C6 C8 1.537(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.407(2) . ?
C9 C10 1.407(2) . ?
C10 C14 1.390(2) . ?
C10 C11 1.520(2) . ?
C11 C12 1.532(3) . ?
C11 C13 1.534(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(2) . ?
C18 C20 1.531(2) . ?
C18 C19 1.535(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
B1 H1 1.15(2) . ?
B1 H2 1.135(19) . ?
C26_1 F2_1 1.331(16) . ?
C26_1 F3_1 1.452(15) . ?
C26_1 F1_1 1.493(13) . ?
C26_1 S1_1 1.798(10) . ?
S1_1 O1_1 1.276(9) . ?
S1_1 O2_1 1.407(10) . ?
S1_1 O3_1 1.462(10) . ?
C26_2 F2_2 1.345(15) . ?
C26_2 F3_2 1.483(15) . ?
C26_2 F1_2 1.532(14) . ?
C26_2 S1_2 1.808(10) . ?
S1_2 O1_2 1.244(11) . ?
S1_2 O2_2 1.412(10) . ?
S1_2 O3_2 1.448(11) . ?
C26_3 F2_3 1.319(15) . ?
C26_3 F1_3 1.457(14) . ?
C26_3 F3_3 1.490(18) . ?
C26_3 S1_3 1.758(13) . ?
S1_3 O1_3 1.345(14) . ?
S1_3 O2_3 1.400(14) . ?
S1_3 O3_3 1.450(12) . ?

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
C1 N2 C9 124.80(14) . . ?
C1 N2 C2 114.85(14) . . ?
C9 N2 C2 120.35(13) . . ?
C21 N1 C25 118.94(15) . . ?
C21 N1 B1 120.68(15) . . ?
C25 N1 B1 120.37(15) . . ?
N2 C1 C6 109.90(14) . . ?
N2 C1 B1 122.48(15) . . ?
C6 C1 B1 126.95(15) . . ?
C4 C2 C3 109.24(15) . . ?
C4 C2 C5 113.05(15) . . ?
C3 C2 C5 112.22(15) . . ?
C4 C2 N2 111.12(14) . . ?
C3 C2 N2 110.65(14) . . ?
C5 C2 N2 100.33(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.05(14) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5AB 110.3 . . ?
C6 C5 H5AB 110.3 . . ?
H5A C5 H5AB 108.6 . . ?
C1 C6 C7 115.27(14) . . ?
C1 C6 C8 107.54(15) . . ?
C7 C6 C8 108.32(15) . . ?
C1 C6 C5 102.83(14) . . ?
C7 C6 C5 108.90(15) . . ?
C8 C6 C5 114.10(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 121.99(15) . . ?
C17 C9 N2 119.42(14) . . ?
C10 C9 N2 118.59(15) . . ?
C14 C10 C9 117.64(16) . . ?
C14 C10 C11 118.36(16) . . ?
C9 C10 C11 123.83(16) . . ?
C10 C11 C12 109.11(15) . . ?
C10 C11 C13 112.59(16) . . ?
C12 C11 C13 109.61(16) . . ?
C10 C11 H11 108.5 . . ?
C12 C11 H11 108.5 . . ?
C13 C11 H11 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.47(17) . . ?
C15 C14 H14 119.3 . . ?
C10 C14 H14 119.3 . . ?
C16 C15 C14 119.88(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.53(16) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 117.38(16) . . ?
C16 C17 C18 118.24(15) . . ?
C9 C17 C18 124.36(15) . . ?
C17 C18 C20 111.26(14) . . ?
C17 C18 C19 111.45(15) . . ?
C20 C18 C19 109.27(15) . . ?
C17 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 121.66(17) . . ?
N1 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.20(18) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.11(17) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.08(17) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N1 C25 C24 122.00(17) . . ?
N1 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N1 B1 C1 111.85(14) . . ?
N1 B1 H1 106.5(10) . . ?
C1 B1 H1 106.6(10) . . ?
N1 B1 H2 107.2(9) . . ?
C1 B1 H2 113.4(10) . . ?
H1 B1 H2 111.1(13) . . ?
F2_1 C26_1 F3_1 105.5(11) . . ?
F2_1 C26_1 F1_1 96.7(10) . . ?
F3_1 C26_1 F1_1 103.8(9) . . ?
F2_1 C26_1 S1_1 116.2(11) . . ?
F3_1 C26_1 S1_1 119.7(9) . . ?
F1_1 C26_1 S1_1 111.9(8) . . ?
O1_1 S1_1 O2_1 115.8(6) . . ?
O1_1 S1_1 O3_1 125.0(7) . . ?
O2_1 S1_1 O3_1 112.4(6) . . ?
O1_1 S1_1 C26_1 104.9(7) . . ?
O2_1 S1_1 C26_1 96.0(7) . . ?
O3_1 S1_1 C26_1 94.8(7) . . ?
F2_2 C26_2 F3_2 103.3(9) . . ?
F2_2 C26_2 F1_2 103.0(10) . . ?
F3_2 C26_2 F1_2 102.0(9) . . ?
F2_2 C26_2 S1_2 122.5(10) . . ?
F3_2 C26_2 S1_2 115.6(9) . . ?
F1_2 C26_2 S1_2 108.1(8) . . ?
O1_2 S1_2 O2_2 114.1(6) . . ?
O1_2 S1_2 O3_2 130.7(9) . . ?
O2_2 S1_2 O3_2 110.7(9) . . ?
O1_2 S1_2 C26_2 98.7(8) . . ?
O2_2 S1_2 C26_2 91.1(7) . . ?
O3_2 S1_2 C26_2 99.7(8) . . ?
F2_3 C26_3 F1_3 103.2(11) . . ?
F2_3 C26_3 F3_3 96.2(12) . . ?
F1_3 C26_3 F3_3 101.8(14) . . ?
F2_3 C26_3 S1_3 124.0(11) . . ?
F1_3 C26_3 S1_3 114.1(10) . . ?
F3_3 C26_3 S1_3 114.2(14) . . ?
O1_3 S1_3 O2_3 115.5(13) . . ?
O1_3 S1_3 O3_3 122.8(11) . . ?
O2_3 S1_3 O3_3 113.0(10) . . ?
O1_3 S1_3 C26_3 100.8(11) . . ?
O2_3 S1_3 C26_3 99.4(10) . . ?
O3_3 S1_3 C26_3 99.4(9) . . ?

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
C9 N2 C1 C6 177.01(14) . . . . ?
C2 N2 C1 C6 -2.71(19) . . . . ?
C9 N2 C1 B1 5.8(2) . . . . ?
C2 N2 C1 B1 -173.90(15) . . . . ?
C1 N2 C2 C4 108.44(17) . . . . ?
C9 N2 C2 C4 -71.29(19) . . . . ?
C1 N2 C2 C3 -130.03(16) . . . . ?
C9 N2 C2 C3 50.25(19) . . . . ?
C1 N2 C2 C5 -11.37(18) . . . . ?
C9 N2 C2 C5 168.90(14) . . . . ?
C4 C2 C5 C6 -98.12(17) . . . . ?
C3 C2 C5 C6 137.78(15) . . . . ?
N2 C2 C5 C6 20.28(17) . . . . ?
N2 C1 C6 C7 133.91(16) . . . . ?
B1 C1 C6 C7 -55.4(2) . . . . ?
N2 C1 C6 C8 -105.18(16) . . . . ?
B1 C1 C6 C8 65.5(2) . . . . ?
N2 C1 C6 C5 15.56(18) . . . . ?
B1 C1 C6 C5 -173.74(16) . . . . ?
C2 C5 C6 C1 -22.33(18) . . . . ?
C2 C5 C6 C7 -145.06(15) . . . . ?
C2 C5 C6 C8 93.80(17) . . . . ?
C1 N2 C9 C17 -89.4(2) . . . . ?
C2 N2 C9 C17 90.27(19) . . . . ?
C1 N2 C9 C10 91.2(2) . . . . ?
C2 N2 C9 C10 -89.15(18) . . . . ?
C17 C9 C10 C14 -3.6(3) . . . . ?
N2 C9 C10 C14 175.78(15) . . . . ?
C17 C9 C10 C11 171.57(16) . . . . ?
N2 C9 C10 C11 -9.0(2) . . . . ?
C14 C10 C11 C12 68.1(2) . . . . ?
C9 C10 C11 C12 -107.04(19) . . . . ?
C14 C10 C11 C13 -53.8(2) . . . . ?
C9 C10 C11 C13 131.03(19) . . . . ?
C9 C10 C14 C15 1.1(3) . . . . ?
C11 C10 C14 C15 -174.39(17) . . . . ?
C10 C14 C15 C16 1.7(3) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C15 C16 C17 C9 -0.3(2) . . . . ?
C15 C16 C17 C18 178.08(16) . . . . ?
C10 C9 C17 C16 3.2(2) . . . . ?
N2 C9 C17 C16 -176.15(14) . . . . ?
C10 C9 C17 C18 -175.04(16) . . . . ?
N2 C9 C17 C18 5.6(2) . . . . ?
C16 C17 C18 C20 -66.7(2) . . . . ?
C9 C17 C18 C20 111.55(18) . . . . ?
C16 C17 C18 C19 55.5(2) . . . . ?
C9 C17 C18 C19 -126.23(18) . . . . ?
C25 N1 C21 C22 0.2(3) . . . . ?
B1 N1 C21 C22 -179.32(16) . . . . ?
N1 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C21 N1 C25 C24 -0.4(3) . . . . ?
B1 N1 C25 C24 179.19(17) . . . . ?
C23 C24 C25 N1 0.0(3) . . . . ?
C21 N1 B1 C1 -111.18(18) . . . . ?
C25 N1 B1 C1 69.3(2) . . . . ?
N2 C1 B1 N1 -148.76(16) . . . . ?
C6 C1 B1 N1 41.6(2) . . . . ?
F2_1 C26_1 S1_1 O1_1 -44.6(12) . . . . ?
F3_1 C26_1 S1_1 O1_1 -173.1(10) . . . . ?
F1_1 C26_1 S1_1 O1_1 65.2(10) . . . . ?
F2_1 C26_1 S1_1 O2_1 74.1(11) . . . . ?
F3_1 C26_1 S1_1 O2_1 -54.4(10) . . . . ?
F1_1 C26_1 S1_1 O2_1 -176.2(10) . . . . ?
F2_1 C26_1 S1_1 O3_1 -172.8(11) . . . . ?
F3_1 C26_1 S1_1 O3_1 58.7(11) . . . . ?
F1_1 C26_1 S1_1 O3_1 -63.0(10) . . . . ?
F2_2 C26_2 S1_2 O1_2 -51.2(12) . . . . ?
F3_2 C26_2 S1_2 O1_2 -178.5(10) . . . . ?
F1_2 C26_2 S1_2 O1_2 68.0(9) . . . . ?
F2_2 C26_2 S1_2 O2_2 63.4(12) . . . . ?
F3_2 C26_2 S1_2 O2_2 -63.9(10) . . . . ?
F1_2 C26_2 S1_2 O2_2 -177.4(9) . . . . ?
F2_2 C26_2 S1_2 O3_2 174.7(12) . . . . ?
F3_2 C26_2 S1_2 O3_2 47.4(12) . . . . ?
F1_2 C26_2 S1_2 O3_2 -66.1(12) . . . . ?
F2_3 C26_3 S1_3 O1_3 174.8(14) . . . . ?
F1_3 C26_3 S1_3 O1_3 47.8(15) . . . . ?
F3_3 C26_3 S1_3 O1_3 -68.8(16) . . . . ?
F2_3 C26_3 S1_3 O2_3 56.3(16) . . . . ?
F1_3 C26_3 S1_3 O2_3 -70.7(14) . . . . ?
F3_3 C26_3 S1_3 O2_3 172.8(14) . . . . ?
F2_3 C26_3 S1_3 O3_3 -59.0(15) . . . . ?
F1_3 C26_3 S1_3 O3_3 174.0(12) . . . . ?
F3_3 C26_3 S1_3 O3_3 57.4(15) . . . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1956849'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_final_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00705 Ang.
RESPONSE: The crystal was poorly diffracting
;
_vrf_PLAT915_final_a             
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         88 %
RESPONSE: The asymmetric unit contains two sets of the boronium with its triflate anion and a chloroform solvent molecule. Only one triflate (RESI OTfl) and one chloroform residue (RESI CLF) are twofold disordered in a 4:1 ratio, which leads to a non-centrosymmetric space group despite the compound not being chiral. 
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 B N2, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C42 H65 B Cl3 F3 N2 O3 S'
_chemical_formula_weight         852.18

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'
Cl Cl 0.1484 0.1585 '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'
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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.1335(4)
_cell_length_b                   22.0651(8)
_cell_length_c                   21.9639(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.994(2)
_cell_angle_gamma                90
_cell_volume                     4409.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.16


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3688
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 2.00 0.1450
-1.00 2.00 2.00 0.1390
0.00 -1.00 0.00 0.0780
0.00 1.00 0.00 0.0740
0.00 -1.00 -1.00 0.0800
0.00 1.00 2.00 0.0290
0.00 -1.00 -2.00 0.0690
0.00 0.00 1.00 0.0300
0.00 0.00 -1.00 0.0630
1.00 2.00 2.00 0.1030
0.00 1.00 -2.00 0.0670
0.00 -1.00 2.00 0.0400
-1.00 -1.00 -2.00 0.1570
1.00 0.00 2.00 0.1070
2.00 2.00 1.00 0.1250
-1.00 0.00 -2.00 0.1570
2.00 -1.00 1.00 0.1450
2.00 1.00 -1.00 0.1350
-1.00 0.00 0.00 0.1850
0.00 -1.00 1.00 0.0440

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            69525
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             18321
_reflns_number_gt                13965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.897

_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two sets of the borate with its triflate anion and a chloroform solvent molecule. Only one triflate (RESI OTfl) and one chloroform residue (RESI CLF) are twofold disordered in a 4:1 ratio, which leads to a non-centrosymmetric space group. Distances within the parts were restrained with SAME, ADPs with SIMU 0.005. 

Two reflections affected by the beamstop were omitted.

The Flack parameter makes no sense as there is no chirality. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         18321
_refine_ls_number_parameters     1148
_refine_ls_number_restraints     966
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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
B1_1 B 0.5621(7) 0.5968(3) 0.9242(3) 0.0153(11) Uani 1 1 d . U . . .
H1_1 H 0.468(6) 0.584(2) 0.950(2) 0.023(15) Uiso 1 1 d . . . . .
H2_1 H 0.662(6) 0.608(2) 0.958(3) 0.028(15) Uiso 1 1 d . . . . .
N1_1 N 0.5197(4) 0.70930(17) 0.92436(18) 0.0125(8) Uani 1 1 d . U . . .
N2_1 N 0.6272(5) 0.48680(17) 0.93088(18) 0.0119(8) Uani 1 1 d . U . . .
C1_1 C 0.5041(5) 0.6586(2) 0.8929(2) 0.0132(9) Uani 1 1 d . U . . .
C2_1 C 0.4429(6) 0.7645(2) 0.8935(2) 0.0144(9) Uani 1 1 d . U . . .
C3_1 C 0.3639(6) 0.8025(2) 0.9384(2) 0.0207(11) Uani 1 1 d . U . . .
H3A_1 H 0.3159 0.8370 0.9170 0.031 Uiso 1 1 calc R U . . .
H3B_1 H 0.4352 0.8173 0.9710 0.031 Uiso 1 1 calc R U . . .
H3C_1 H 0.2898 0.7776 0.9563 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.5555(6) 0.8048(2) 0.8652(2) 0.0193(11) Uani 1 1 d . U . . .
H4A_1 H 0.5042 0.8367 0.8408 0.029 Uiso 1 1 calc R U . . .
H4B_1 H 0.6134 0.7802 0.8390 0.029 Uiso 1 1 calc R U . . .
H4C_1 H 0.6210 0.8232 0.8978 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.3360(6) 0.7326(2) 0.8470(2) 0.0170(10) Uani 1 1 d . U . . .
H5A_1 H 0.3237 0.7562 0.8086 0.020 Uiso 1 1 calc R U . . .
H5AB_1 H 0.2387 0.7282 0.8632 0.020 Uiso 1 1 calc R U . . .
C6_1 C 0.4014(6) 0.6701(2) 0.8352(2) 0.0151(10) Uani 1 1 d . U . . .
C7_1 C 0.2799(6) 0.6219(2) 0.8278(2) 0.0196(11) Uani 1 1 d . U . . .
H7A_1 H 0.2152 0.6303 0.7908 0.029 Uiso 1 1 calc R U . . .
H7B_1 H 0.2224 0.6227 0.8635 0.029 Uiso 1 1 calc R U . . .
H7C_1 H 0.3244 0.5817 0.8244 0.029 Uiso 1 1 calc R U . . .
C8_1 C 0.4856(6) 0.6729(2) 0.7768(2) 0.0192(11) Uani 1 1 d . U . . .
H8A_1 H 0.4161 0.6809 0.7412 0.029 Uiso 1 1 calc R U . . .
H8B_1 H 0.5350 0.6341 0.7714 0.029 Uiso 1 1 calc R U . . .
H8C_1 H 0.5588 0.7054 0.7811 0.029 Uiso 1 1 calc R U . . .
C9_1 C 0.6018(5) 0.7168(2) 0.9846(2) 0.0140(9) Uani 1 1 d . U . . .
C10_1 C 0.7500(6) 0.7325(2) 0.9878(2) 0.0155(9) Uani 1 1 d . U . . .
C11_1 C 0.8441(5) 0.7305(2) 0.9338(2) 0.0165(10) Uani 1 1 d . U . . .
H11_1 H 0.7779 0.7231 0.8959 0.020 Uiso 1 1 calc R U . . .
C12_1 C 0.9542(6) 0.6781(3) 0.9416(2) 0.0225(12) Uani 1 1 d . U . . .
H12A_1 H 1.0075 0.6747 0.9049 0.034 Uiso 1 1 calc R U . . .
H12B_1 H 0.9015 0.6402 0.9477 0.034 Uiso 1 1 calc R U . . .
H12C_1 H 1.0242 0.6858 0.9772 0.034 Uiso 1 1 calc R U . . .
C13_1 C 0.9279(6) 0.7901(2) 0.9256(3) 0.0251(12) Uani 1 1 d . U . . .
H13A_1 H 0.9777 0.7882 0.8879 0.038 Uiso 1 1 calc R U . . .
H13B_1 H 1.0009 0.7961 0.9605 0.038 Uiso 1 1 calc R U . . .
H13C_1 H 0.8585 0.8241 0.9232 0.038 Uiso 1 1 calc R U . . .
C14_1 C 0.8190(6) 0.7463(2) 1.0455(2) 0.0177(10) Uani 1 1 d . U . . .
H14_1 H 0.9200 0.7573 1.0490 0.021 Uiso 1 1 calc R U . . .
C15_1 C 0.7440(6) 0.7443(2) 1.0975(2) 0.0172(10) Uani 1 1 d . U . . .
H15_1 H 0.7919 0.7556 1.1359 0.021 Uiso 1 1 calc R U . . .
C16_1 C 0.5984(6) 0.7258(2) 1.0932(2) 0.0168(10) Uani 1 1 d . U . . .
H16_1 H 0.5484 0.7235 1.1293 0.020 Uiso 1 1 calc R U . . .
C17_1 C 0.5235(5) 0.7104(2) 1.0372(2) 0.0141(9) Uani 1 1 d . U . . .
C18_1 C 0.3700(5) 0.6848(2) 1.0381(2) 0.0150(10) Uani 1 1 d . U . . .
H18_1 H 0.3268 0.6797 0.9950 0.018 Uiso 1 1 calc R U . . .
C19_1 C 0.3770(6) 0.6222(2) 1.0695(2) 0.0190(11) Uani 1 1 d . U . . .
H19A_1 H 0.2798 0.6032 1.0647 0.029 Uiso 1 1 calc R U . . .
H19B_1 H 0.4075 0.6273 1.1131 0.029 Uiso 1 1 calc R U . . .
H19C_1 H 0.4482 0.5965 1.0508 0.029 Uiso 1 1 calc R U . . .
C20_1 C 0.2674(6) 0.7252(2) 1.0722(2) 0.0191(11) Uani 1 1 d . U . . .
H20A_1 H 0.1710 0.7058 1.0723 0.029 Uiso 1 1 calc R U . . .
H20B_1 H 0.2564 0.7646 1.0517 0.029 Uiso 1 1 calc R U . . .
H20C_1 H 0.3094 0.7311 1.1144 0.029 Uiso 1 1 calc R U . . .
C21_1 C 0.6171(5) 0.5347(2) 0.8955(2) 0.0123(9) Uani 1 1 d . U . . .
C22_1 C 0.6971(6) 0.4311(2) 0.9038(2) 0.0165(10) Uani 1 1 d . U . . .
C23_1 C 0.5807(6) 0.3832(2) 0.8863(2) 0.0209(11) Uani 1 1 d . U . . .
H23A_1 H 0.6259 0.3491 0.8662 0.031 Uiso 1 1 calc R U . . .
H23B_1 H 0.5029 0.4009 0.8582 0.031 Uiso 1 1 calc R U . . .
H23C_1 H 0.5385 0.3687 0.9232 0.031 Uiso 1 1 calc R U . . .
C24_1 C 0.8146(6) 0.4032(2) 0.9478(2) 0.0181(11) Uani 1 1 d . U . . .
H24A_1 H 0.8580 0.3684 0.9285 0.027 Uiso 1 1 calc R U . . .
H24B_1 H 0.7707 0.3899 0.9847 0.027 Uiso 1 1 calc R U . . .
H24C_1 H 0.8911 0.4334 0.9589 0.027 Uiso 1 1 calc R U . . .
C25_1 C 0.7644(6) 0.4600(2) 0.8493(2) 0.0184(10) Uani 1 1 d . U . . .
H25A_1 H 0.7517 0.4330 0.8132 0.022 Uiso 1 1 calc R U . . .
H25B_1 H 0.8707 0.4673 0.8592 0.022 Uiso 1 1 calc R U . . .
C26_1 C 0.6831(6) 0.5205(2) 0.8359(2) 0.0153(10) Uani 1 1 d . U . . .
C27_1 C 0.5606(6) 0.5107(2) 0.7843(2) 0.0215(12) Uani 1 1 d . U . . .
H27A_1 H 0.6041 0.4982 0.7470 0.032 Uiso 1 1 calc R U . . .
H27B_1 H 0.5061 0.5486 0.7766 0.032 Uiso 1 1 calc R U . . .
H27C_1 H 0.4934 0.4792 0.7963 0.032 Uiso 1 1 calc R U . . .
C28_1 C 0.7912(6) 0.5698(2) 0.8200(2) 0.0213(11) Uani 1 1 d . U . . .
H28A_1 H 0.8357 0.5585 0.7826 0.032 Uiso 1 1 calc R U . . .
H28B_1 H 0.8683 0.5742 0.8536 0.032 Uiso 1 1 calc R U . . .
H28C_1 H 0.7387 0.6084 0.8136 0.032 Uiso 1 1 calc R U . . .
C29_1 C 0.5695(6) 0.4820(2) 0.9910(2) 0.0138(9) Uani 1 1 d . U . . .
C30_1 C 0.6664(6) 0.4925(2) 1.0433(2) 0.0162(10) Uani 1 1 d . U . . .
C31_1 C 0.8216(6) 0.5176(2) 1.0447(2) 0.0161(10) Uani 1 1 d . U . . .
H31_1 H 0.8490 0.5207 1.0017 0.019 Uiso 1 1 calc R U . . .
C32_1 C 0.9348(6) 0.4772(2) 1.0808(2) 0.0226(12) Uani 1 1 d . U . . .
H32A_1 H 1.0334 0.4941 1.0787 0.034 Uiso 1 1 calc R U . . .
H32B_1 H 0.9311 0.4363 1.0633 0.034 Uiso 1 1 calc R U . . .
H32C_1 H 0.9123 0.4752 1.1236 0.034 Uiso 1 1 calc R U . . .
C33_1 C 0.8292(6) 0.5816(2) 1.0733(2) 0.0221(12) Uani 1 1 d . U . . .
H33A_1 H 0.9266 0.5991 1.0694 0.033 Uiso 1 1 calc R U . . .
H33B_1 H 0.8117 0.5789 1.1166 0.033 Uiso 1 1 calc R U . . .
H33C_1 H 0.7540 0.6075 1.0519 0.033 Uiso 1 1 calc R U . . .
C34_1 C 0.6115(6) 0.4832(2) 1.1003(2) 0.0184(10) Uani 1 1 d . U . . .
H34_1 H 0.6741 0.4901 1.1365 0.022 Uiso 1 1 calc R U . . .
C35_1 C 0.4690(6) 0.4643(2) 1.1053(2) 0.0194(10) Uani 1 1 d . U . . .
H35_1 H 0.4358 0.4565 1.1443 0.023 Uiso 1 1 calc R U . . .
C36_1 C 0.3750(6) 0.4569(2) 1.0530(2) 0.0181(10) Uani 1 1 d . U . . .
H36_1 H 0.2761 0.4452 1.0568 0.022 Uiso 1 1 calc R U . . .
C37_1 C 0.4219(5) 0.4662(2) 0.9944(2) 0.0147(9) Uani 1 1 d . U . . .
C38_1 C 0.3064(6) 0.4627(2) 0.9404(2) 0.0169(10) Uani 1 1 d . U . . .
H38_1 H 0.3557 0.4698 0.9021 0.020 Uiso 1 1 calc R U . . .
C39_1 C 0.2314(6) 0.4010(2) 0.9356(3) 0.0243(12) Uani 1 1 d . U . . .
H39A_1 H 0.1588 0.4006 0.9000 0.036 Uiso 1 1 calc R U . . .
H39B_1 H 0.1820 0.3933 0.9727 0.036 Uiso 1 1 calc R U . . .
H39C_1 H 0.3051 0.3694 0.9309 0.036 Uiso 1 1 calc R U . . .
C40_1 C 0.1890(6) 0.5119(2) 0.9452(2) 0.0205(11) Uani 1 1 d . U . . .
H40A_1 H 0.1209 0.5115 0.9082 0.031 Uiso 1 1 calc R U . . .
H40B_1 H 0.2366 0.5516 0.9495 0.031 Uiso 1 1 calc R U . . .
H40C_1 H 0.1347 0.5039 0.9809 0.031 Uiso 1 1 calc R U . . .
C41_3 C 0.4937(9) 0.2861(3) 0.6595(3) 0.0318(12) Uani 0.804(3) 1 d D U P A 1
F1_3 F 0.6212(6) 0.3062(2) 0.6440(2) 0.0366(12) Uani 0.804(3) 1 d D U P A 1
F2_3 F 0.3892(6) 0.3144(2) 0.62375(19) 0.0454(12) Uani 0.804(3) 1 d D U P A 1
F3_3 F 0.4856(5) 0.22711(18) 0.6458(2) 0.0364(11) Uani 0.804(3) 1 d D U P A 1
S1_3 S 0.4702(2) 0.29770(10) 0.74052(9) 0.0227(4) Uani 0.804(3) 1 d D U P A 1
O1_3 O 0.3300(6) 0.2703(2) 0.7474(2) 0.0324(11) Uani 0.804(3) 1 d D U P A 1
O2_3 O 0.5954(10) 0.2677(3) 0.7711(5) 0.0295(14) Uani 0.804(3) 1 d D U P A 1
O3_3 O 0.4712(6) 0.3634(2) 0.7457(2) 0.0354(12) Uani 0.804(3) 1 d D U P A 1
C41_7 C 0.543(2) 0.3336(9) 0.6854(10) 0.0347(15) Uani 0.196(3) 1 d D U P A -1
F1_7 F 0.448(2) 0.3551(8) 0.6421(8) 0.038(2) Uani 0.196(3) 1 d D U P A -1
F2_7 F 0.666(2) 0.3167(11) 0.6612(10) 0.035(2) Uani 0.196(3) 1 d D U P A -1
F3_7 F 0.596(2) 0.3793(7) 0.7198(8) 0.042(3) Uani 0.196(3) 1 d D U P A -1
S1_7 S 0.4754(11) 0.2715(4) 0.7306(4) 0.0308(14) Uani 0.196(3) 1 d D U P A -1
O1_7 O 0.601(4) 0.2555(15) 0.7703(19) 0.028(2) Uani 0.196(3) 1 d D U P A -1
O2_7 O 0.363(2) 0.3026(10) 0.7636(9) 0.033(2) Uani 0.196(3) 1 d D U P A -1
O3_7 O 0.421(2) 0.2288(8) 0.6869(9) 0.0344(18) Uani 0.196(3) 1 d D U P A -1
C42_4 C 0.1190(12) 0.3852(5) 0.7480(5) 0.0278(12) Uani 0.804(3) 1 d D U P A 1
H42_4 H 0.2142 0.3641 0.7596 0.033 Uiso 0.804(3) 1 calc R U P A 1
Cl1_4 Cl 0.1308(7) 0.4597(3) 0.7785(3) 0.0301(10) Uani 0.804(3) 1 d D U P A 1
Cl2_4 Cl -0.0221(4) 0.34433(15) 0.77917(14) 0.0335(7) Uani 0.804(3) 1 d D U P A
1
Cl3_4 Cl 0.0919(10) 0.3876(6) 0.6681(4) 0.0362(14) Uani 0.804(3) 1 d D U P A 1
C42_8 C 0.103(4) 0.3838(19) 0.7467(19) 0.0303(17) Uani 0.196(3) 1 d D U P A -1
H42_8 H 0.1896 0.3613 0.7667 0.036 Uiso 0.196(3) 1 calc R U P A -1
Cl1_8 Cl 0.105(3) 0.4605(15) 0.7726(15) 0.031(2) Uani 0.196(3) 1 d D U P A -1
Cl2_8 Cl -0.0628(16) 0.3468(7) 0.7609(6) 0.030(2) Uani 0.196(3) 1 d D U P A -1
Cl3_8 Cl 0.116(4) 0.388(2) 0.6671(17) 0.028(2) Uani 0.196(3) 1 d D U P A -1
B1_2 B -0.0153(7) 0.5738(3) 0.4241(3) 0.0176(11) Uani 1 1 d . U . . .
H1_2 H -0.109(6) 0.545(2) 0.406(2) 0.024(15) Uiso 1 1 d . . . . .
H2_2 H 0.084(7) 0.542(3) 0.427(3) 0.05(2) Uiso 1 1 d . . . . .
N1_2 N -0.0466(4) 0.54539(18) 0.53283(18) 0.0139(8) Uani 1 1 d . U . . .
N2_2 N 0.0092(4) 0.59723(18) 0.31303(18) 0.0141(8) Uani 1 1 d . U . . .
C1_2 C -0.0599(5) 0.5883(2) 0.4912(2) 0.0144(9) Uani 1 1 d . U . . .
C2_2 C -0.1119(6) 0.5601(2) 0.5932(2) 0.0175(10) Uani 1 1 d . U . . .
C3_2 C -0.2028(6) 0.5085(2) 0.6153(2) 0.0232(12) Uani 1 1 d . U . . .
H3A_2 H -0.2417 0.5199 0.6539 0.035 Uiso 1 1 calc R U . . .
H3B_2 H -0.1410 0.4723 0.6217 0.035 Uiso 1 1 calc R U . . .
H3C_2 H -0.2845 0.4997 0.5847 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.0109(6) 0.5748(3) 0.6431(2) 0.0228(12) Uani 1 1 d . U . . .
H4A_2 H -0.0323 0.5901 0.6794 0.034 Uiso 1 1 calc R U . . .
H4B_2 H 0.0759 0.6056 0.6280 0.034 Uiso 1 1 calc R U . . .
H4C_2 H 0.0675 0.5380 0.6537 0.034 Uiso 1 1 calc R U . . .
C5_2 C -0.2088(6) 0.6142(2) 0.5726(2) 0.0197(11) Uani 1 1 d . U . . .
H5A_2 H -0.3113 0.6008 0.5619 0.024 Uiso 1 1 calc R U . . .
H5AB_2 H -0.2086 0.6447 0.6057 0.024 Uiso 1 1 calc R U . . .
C6_2 C -0.1442(6) 0.6412(2) 0.5167(2) 0.0175(10) Uani 1 1 d . U . . .
C7_2 C -0.0382(6) 0.6933(2) 0.5362(2) 0.0230(12) Uani 1 1 d . U . . .
H7A_2 H -0.0932 0.7266 0.5530 0.034 Uiso 1 1 calc R U . . .
H7B_2 H 0.0091 0.7079 0.5005 0.034 Uiso 1 1 calc R U . . .
H7C_2 H 0.0370 0.6787 0.5673 0.034 Uiso 1 1 calc R U . . .
C8_2 C -0.2671(6) 0.6634(2) 0.4691(2) 0.0235(12) Uani 1 1 d . U . . .
H8A_2 H -0.3196 0.6973 0.4862 0.035 Uiso 1 1 calc R U . . .
H8B_2 H -0.3360 0.6302 0.4587 0.035 Uiso 1 1 calc R U . . .
H8C_2 H -0.2236 0.6769 0.4322 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.0270(6) 0.4871(2) 0.5264(2) 0.0153(10) Uani 1 1 d . U . . .
C10_2 C 0.1790(6) 0.4828(2) 0.5417(2) 0.0173(10) Uani 1 1 d . U . . .
C11_2 C 0.2801(6) 0.5360(2) 0.5563(2) 0.0223(11) Uani 1 1 d . U . . .
H11_2 H 0.2188 0.5735 0.5568 0.027 Uiso 1 1 calc R U . . .
C12_2 C 0.3868(6) 0.5432(3) 0.5061(3) 0.0278(13) Uani 1 1 d . U . . .
H12A_2 H 0.4431 0.5807 0.5130 0.042 Uiso 1 1 calc R U . . .
H12B_2 H 0.3309 0.5448 0.4660 0.042 Uiso 1 1 calc R U . . .
H12C_2 H 0.4544 0.5086 0.5075 0.042 Uiso 1 1 calc R U . . .
C13_2 C 0.3698(6) 0.5301(3) 0.6190(3) 0.0292(13) Uani 1 1 d . U . . .
H13A_2 H 0.4257 0.5674 0.6279 0.044 Uiso 1 1 calc R U . . .
H13B_2 H 0.4378 0.4958 0.6180 0.044 Uiso 1 1 calc R U . . .
H13C_2 H 0.3029 0.5233 0.6508 0.044 Uiso 1 1 calc R U . . .
C14_2 C 0.2431(6) 0.4252(2) 0.5399(2) 0.0203(11) Uani 1 1 d . U . . .
H14_2 H 0.3455 0.4208 0.5507 0.024 Uiso 1 1 calc R U . . .
C15_2 C 0.1605(6) 0.3746(2) 0.5227(2) 0.0215(11) Uani 1 1 d . U . . .
H15_2 H 0.2052 0.3358 0.5235 0.026 Uiso 1 1 calc R U . . .
C16_2 C 0.0135(6) 0.3807(2) 0.5046(2) 0.0190(10) Uani 1 1 d . U . . .
H16_2 H -0.0413 0.3459 0.4911 0.023 Uiso 1 1 calc R U . . .
C17_2 C -0.0577(6) 0.4368(2) 0.5054(2) 0.0171(10) Uani 1 1 d . U . . .
C18_2 C -0.2189(6) 0.4392(2) 0.4814(2) 0.0197(11) Uani 1 1 d . U . . .
H18_2 H -0.2562 0.4812 0.4874 0.024 Uiso 1 1 calc R U . . .
C19_2 C -0.3141(6) 0.3946(3) 0.5144(3) 0.0296(13) Uani 1 1 d . U . . .
H19A_2 H -0.4177 0.4006 0.5001 0.044 Uiso 1 1 calc R U . . .
H19B_2 H -0.3001 0.4018 0.5586 0.044 Uiso 1 1 calc R U . . .
H19C_2 H -0.2850 0.3530 0.5055 0.044 Uiso 1 1 calc R U . . .
C20_2 C -0.2348(6) 0.4248(2) 0.4126(3) 0.0259(13) Uani 1 1 d . U . . .
H20A_2 H -0.3377 0.4300 0.3966 0.039 Uiso 1 1 calc R U . . .
H20B_2 H -0.2043 0.3829 0.4061 0.039 Uiso 1 1 calc R U . . .
H20C_2 H -0.1727 0.4525 0.3912 0.039 Uiso 1 1 calc R U . . .
C21_2 C 0.0247(5) 0.6179(2) 0.3694(2) 0.0154(10) Uani 1 1 d . U . . .
C22_2 C 0.0718(6) 0.6387(2) 0.2657(2) 0.0164(10) Uani 1 1 d . U . . .
C23_2 C 0.1599(6) 0.6030(2) 0.2216(2) 0.0223(12) Uani 1 1 d . U . . .
H23A_2 H 0.1979 0.6308 0.1920 0.033 Uiso 1 1 calc R U . . .
H23B_2 H 0.0960 0.5728 0.1999 0.033 Uiso 1 1 calc R U . . .
H23C_2 H 0.2421 0.5823 0.2446 0.033 Uiso 1 1 calc R U . . .
C24_2 C -0.0505(6) 0.6718(2) 0.2287(2) 0.0203(11) Uani 1 1 d . U . . .
H24A_2 H -0.0083 0.7000 0.2005 0.031 Uiso 1 1 calc R U . . .
H24B_2 H -0.1091 0.6945 0.2563 0.031 Uiso 1 1 calc R U . . .
H24C_2 H -0.1134 0.6425 0.2054 0.031 Uiso 1 1 calc R U . . .
C25_2 C 0.1723(6) 0.6780(2) 0.3076(2) 0.0184(10) Uani 1 1 d . U . . .
H25A_2 H 0.1751 0.7198 0.2914 0.022 Uiso 1 1 calc R U . . .
H25B_2 H 0.2734 0.6614 0.3112 0.022 Uiso 1 1 calc R U . . .
C26_2 C 0.1087(6) 0.6777(2) 0.3704(2) 0.0179(10) Uani 1 1 d . U . . .
C27_2 C 0.2323(6) 0.6776(3) 0.4226(2) 0.0231(12) Uani 1 1 d . U . . .
H27A_2 H 0.2817 0.7171 0.4243 0.035 Uiso 1 1 calc R U . . .
H27B_2 H 0.3036 0.6458 0.4152 0.035 Uiso 1 1 calc R U . . .
H27C_2 H 0.1906 0.6699 0.4615 0.035 Uiso 1 1 calc R U . . .
C28_2 C 0.0063(6) 0.7323(2) 0.3757(2) 0.0237(12) Uani 1 1 d . U . . .
H28A_2 H 0.0630 0.7699 0.3742 0.036 Uiso 1 1 calc R U . . .
H28B_2 H -0.0388 0.7302 0.4145 0.036 Uiso 1 1 calc R U . . .
H28C_2 H -0.0708 0.7316 0.3417 0.036 Uiso 1 1 calc R U . . .
C29_2 C -0.0648(5) 0.5406(2) 0.2938(2) 0.0137(9) Uani 1 1 d . U . . .
C30_2 C 0.0212(6) 0.4881(2) 0.2885(2) 0.0147(10) Uani 1 1 d . U . . .
C31_2 C 0.1827(6) 0.4817(2) 0.3105(2) 0.0181(10) Uani 1 1 d . U . . .
H31_2 H 0.2214 0.5226 0.3231 0.022 Uiso 1 1 calc R U . . .
C32_2 C 0.2020(6) 0.4396(2) 0.3661(3) 0.0234(12) Uani 1 1 d . U . . .
H32A_2 H 0.3057 0.4389 0.3819 0.035 Uiso 1 1 calc R U . . .
H32B_2 H 0.1705 0.3986 0.3540 0.035 Uiso 1 1 calc R U . . .
H32C_2 H 0.1422 0.4544 0.3979 0.035 Uiso 1 1 calc R U . . .
C33_2 C 0.2742(6) 0.4573(3) 0.2607(3) 0.0258(12) Uani 1 1 d . U . . .
H33A_2 H 0.3774 0.4541 0.2768 0.039 Uiso 1 1 calc R U . . .
H33B_2 H 0.2660 0.4849 0.2257 0.039 Uiso 1 1 calc R U . . .
H33C_2 H 0.2377 0.4171 0.2477 0.039 Uiso 1 1 calc R U . . .
C34_2 C -0.0504(6) 0.4359(2) 0.2651(2) 0.0146(10) Uani 1 1 d . U . . .
H34_2 H 0.0047 0.3999 0.2605 0.018 Uiso 1 1 calc R U . . .
C35_2 C -0.1995(6) 0.4359(2) 0.2487(2) 0.0195(10) Uani 1 1 d . U . . .
H35_2 H -0.2456 0.4004 0.2316 0.023 Uiso 1 1 calc R U . . .
C36_2 C -0.2817(6) 0.4868(2) 0.2571(2) 0.0149(10) Uani 1 1 d . U . . .
H36_2 H -0.3851 0.4853 0.2475 0.018 Uiso 1 1 calc R U . . .
C37_2 C -0.2174(6) 0.5411(2) 0.2794(2) 0.0157(10) Uani 1 1 d . U . . .
C38_2 C -0.3200(6) 0.5934(2) 0.2910(2) 0.0180(10) Uani 1 1 d . U . . .
H38_2 H -0.2592 0.6287 0.3065 0.022 Uiso 1 1 calc R U . . .
C39_2 C -0.4209(6) 0.5748(2) 0.3402(2) 0.0230(12) Uani 1 1 d . U . . .
H39A_2 H -0.4787 0.6099 0.3512 0.034 Uiso 1 1 calc R U . . .
H39B_2 H -0.3611 0.5602 0.3764 0.034 Uiso 1 1 calc R U . . .
H39C_2 H -0.4872 0.5425 0.3243 0.034 Uiso 1 1 calc R U . . .
C40_2 C -0.4132(6) 0.6130(3) 0.2326(3) 0.0261(12) Uani 1 1 d . U . . .
H40A_2 H -0.4743 0.6477 0.2418 0.039 Uiso 1 1 calc R U . . .
H40B_2 H -0.4764 0.5793 0.2177 0.039 Uiso 1 1 calc R U . . .
H40C_2 H -0.3483 0.6244 0.2013 0.039 Uiso 1 1 calc R U . . .
C41_5 C -0.0374(6) 0.2603(2) 0.2969(2) 0.0191(10) Uani 1 1 d . U . . .
S1_5 S 0.11716(15) 0.23451(6) 0.25698(6) 0.0202(3) Uani 1 1 d . U . . .
F1_5 F 0.0049(4) 0.29050(14) 0.34836(14) 0.0307(8) Uani 1 1 d . U . . .
F2_5 F -0.1214(3) 0.21402(14) 0.31217(15) 0.0291(8) Uani 1 1 d . U . . .
F3_5 F -0.1236(3) 0.29774(13) 0.26175(14) 0.0255(7) Uani 1 1 d . U . . .
O1_5 O 0.1974(4) 0.19516(16) 0.30108(17) 0.0250(9) Uani 1 1 d . U . . .
O2_5 O 0.1922(5) 0.28933(18) 0.24455(19) 0.0343(10) Uani 1 1 d . U . . .
O3_5 O 0.0469(5) 0.20380(18) 0.20478(18) 0.0328(10) Uani 1 1 d . U . . .
C42_6 C 0.4682(7) 0.2604(3) 0.3681(3) 0.0267(12) Uani 1 1 d . U . . .
H42_6 H 0.3929 0.2380 0.3411 0.032 Uiso 1 1 calc R U . . .
Cl1_6 Cl 0.5905(2) 0.20747(8) 0.40422(8) 0.0467(4) Uani 1 1 d . U . . .
Cl2_6 Cl 0.37749(17) 0.30075(7) 0.42304(7) 0.0329(3) Uani 1 1 d . U . . .
Cl3_6 Cl 0.56064(17) 0.31066(7) 0.32279(7) 0.0339(4) Uani 1 1 d . 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
B1_1 C1_1 1.597(7) . ?
B1_1 C21_1 1.607(7) . ?
B1_1 H1_1 1.11(6) . ?
B1_1 H2_1 1.16(6) . ?
N1_1 C1_1 1.316(6) . ?
N1_1 C9_1 1.472(6) . ?
N1_1 C2_1 1.534(6) . ?
N2_1 C21_1 1.310(6) . ?
N2_1 C29_1 1.467(6) . ?
N2_1 C22_1 1.529(6) . ?
C1_1 C6_1 1.530(7) . ?
C2_1 C3_1 1.522(7) . ?
C2_1 C5_1 1.523(7) . ?
C2_1 C4_1 1.531(7) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 C6_1 1.533(7) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 C7_1 1.537(7) . ?
C6_1 C8_1 1.554(7) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 C10_1 1.394(7) . ?
C9_1 C17_1 1.418(7) . ?
C10_1 C14_1 1.399(7) . ?
C10_1 C11_1 1.524(7) . ?
C11_1 C12_1 1.533(7) . ?
C11_1 C13_1 1.540(7) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.383(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.386(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.397(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.513(7) . ?
C18_1 C20_1 1.536(7) . ?
C18_1 C19_1 1.543(7) . ?
C18_1 H18_1 1.0000 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C26_1 1.520(7) . ?
C22_1 C24_1 1.512(7) . ?
C22_1 C23_1 1.525(7) . ?
C22_1 C25_1 1.530(7) . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.544(7) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 C28_1 1.531(7) . ?
C26_1 C27_1 1.538(7) . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 C37_1 1.401(7) . ?
C29_1 C30_1 1.407(7) . ?
C30_1 C34_1 1.404(7) . ?
C30_1 C31_1 1.520(7) . ?
C31_1 C32_1 1.533(7) . ?
C31_1 C33_1 1.545(7) . ?
C31_1 H31_1 1.0000 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 C35_1 1.379(7) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.381(8) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.408(7) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.519(7) . ?
C38_1 C39_1 1.523(7) . ?
C38_1 C40_1 1.536(7) . ?
C38_1 H38_1 1.0000 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_3 C41_7 1.26(2) . ?
C41_3 F1_3 1.319(9) . ?
C41_3 F2_3 1.337(8) . ?
C41_3 F3_3 1.338(8) . ?
C41_3 O3_7 1.57(2) . ?
C41_3 F1_7 1.615(18) . ?
C41_3 S1_7 1.616(12) . ?
C41_3 F2_7 1.71(2) . ?
C41_3 S1_3 1.828(7) . ?
F1_3 F2_7 0.58(2) . ?
F1_3 C41_7 1.35(2) . ?
F2_3 F1_7 1.106(19) . ?
F3_3 O3_7 1.12(2) . ?
F3_3 S1_7 2.114(11) . ?
S1_3 S1_7 0.621(9) . ?
S1_3 O2_7 1.144(18) . ?
S1_3 O1_3 1.435(6) . ?
S1_3 O2_3 1.437(7) . ?
S1_3 O3_3 1.454(5) . ?
S1_3 O1_7 1.61(2) . ?
S1_3 C41_7 1.64(2) . ?
S1_3 O3_7 1.953(16) . ?
O1_3 O2_7 0.84(2) . ?
O1_3 S1_7 1.409(11) . ?
O2_3 S1_7 1.353(13) . ?
O3_3 F3_7 1.365(19) . ?
O3_3 C41_7 1.66(2) . ?
O3_3 O2_7 1.73(2) . ?
O3_3 S1_7 2.056(11) . ?
C41_7 F1_7 1.32(2) . ?
C41_7 F3_7 1.32(2) . ?
C41_7 F2_7 1.34(2) . ?
C41_7 S1_7 1.83(2) . ?
S1_7 O3_7 1.406(17) . ?
S1_7 O1_7 1.42(2) . ?
S1_7 O2_7 1.475(18) . ?
C42_4 Cl3_4 1.753(8) . ?
C42_4 Cl1_8 1.76(4) . ?
C42_4 Cl2_4 1.759(8) . ?
C42_4 Cl1_4 1.776(8) . ?
C42_4 Cl3_8 1.78(4) . ?
C42_4 Cl2_8 1.91(2) . ?
C42_4 H42_4 1.0000 . ?
Cl1_4 C42_8 1.82(4) . ?
Cl2_4 Cl2_8 0.526(12) . ?
Cl2_4 C42_8 1.65(3) . ?
Cl3_4 C42_8 1.72(5) . ?
C42_8 Cl3_8 1.76(2) . ?
C42_8 Cl2_8 1.77(2) . ?
C42_8 Cl1_8 1.79(2) . ?
C42_8 H42_8 1.0000 . ?
B1_2 C1_2 1.595(8) . ?
B1_2 C21_2 1.613(8) . ?
B1_2 H1_2 1.11(6) . ?
B1_2 H2_2 1.14(7) . ?
N1_2 C1_2 1.315(6) . ?
N1_2 C9_2 1.464(6) . ?
N1_2 C2_2 1.536(6) . ?
N2_2 C21_2 1.315(6) . ?
N2_2 C29_2 1.466(6) . ?
N2_2 C22_2 1.532(6) . ?
C1_2 C6_2 1.530(7) . ?
C2_2 C3_2 1.514(7) . ?
C2_2 C5_2 1.531(7) . ?
C2_2 C4_2 1.531(7) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 C6_2 1.529(7) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 C7_2 1.540(7) . ?
C6_2 C8_2 1.546(7) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C10_2 1.403(7) . ?
C9_2 C17_2 1.408(7) . ?
C10_2 C14_2 1.401(7) . ?
C10_2 C11_2 1.510(7) . ?
C11_2 C12_2 1.542(7) . ?
C11_2 C13_2 1.546(8) . ?
C11_2 H11_2 1.0000 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.380(7) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.374(8) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.398(7) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.521(7) . ?
C18_2 C19_2 1.537(7) . ?
C18_2 C20_2 1.539(7) . ?
C18_2 H18_2 1.0000 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C26_2 1.527(7) . ?
C22_2 C24_2 1.512(7) . ?
C22_2 C25_2 1.514(7) . ?
C22_2 C23_2 1.531(7) . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C26_2 1.543(7) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C26_2 C28_2 1.535(7) . ?
C26_2 C27_2 1.537(7) . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C37_2 1.402(7) . ?
C29_2 C30_2 1.410(7) . ?
C30_2 C34_2 1.400(7) . ?
C30_2 C31_2 1.519(7) . ?
C31_2 C32_2 1.530(7) . ?
C31_2 C33_2 1.531(7) . ?
C31_2 H31_2 1.0000 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 H33A_2 0.9800 . ?
C33_2 H33B_2 0.9800 . ?
C33_2 H33C_2 0.9800 . ?
C34_2 C35_2 1.378(7) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.373(7) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.403(7) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.521(7) . ?
C38_2 C39_2 1.535(7) . ?
C38_2 C40_2 1.537(7) . ?
C38_2 H38_2 1.0000 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_5 F2_5 1.337(6) . ?
C41_5 F3_5 1.339(6) . ?
C41_5 F1_5 1.341(6) . ?
C41_5 S1_5 1.816(6) . ?
S1_5 O2_5 1.428(4) . ?
S1_5 O3_5 1.434(4) . ?
S1_5 O1_5 1.451(4) . ?
C42_6 Cl3_6 1.755(6) . ?
C42_6 Cl1_6 1.757(6) . ?
C42_6 Cl2_6 1.763(6) . ?
C42_6 H42_6 1.0000 . ?

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
C1_1 B1_1 C21_1 131.6(4) . . ?
C1_1 B1_1 H1_1 101(3) . . ?
C21_1 B1_1 H1_1 106(3) . . ?
C1_1 B1_1 H2_1 108(3) . . ?
C21_1 B1_1 H2_1 101(3) . . ?
H1_1 B1_1 H2_1 109(4) . . ?
C1_1 N1_1 C9_1 126.2(4) . . ?
C1_1 N1_1 C2_1 114.8(4) . . ?
C9_1 N1_1 C2_1 119.1(4) . . ?
C21_1 N2_1 C29_1 125.4(4) . . ?
C21_1 N2_1 C22_1 115.3(4) . . ?
C29_1 N2_1 C22_1 119.2(4) . . ?
N1_1 C1_1 C6_1 108.9(4) . . ?
N1_1 C1_1 B1_1 118.9(4) . . ?
C6_1 C1_1 B1_1 130.8(4) . . ?
C3_1 C2_1 C5_1 112.2(4) . . ?
C3_1 C2_1 C4_1 108.5(4) . . ?
C5_1 C2_1 C4_1 114.2(4) . . ?
C3_1 C2_1 N1_1 112.0(4) . . ?
C5_1 C2_1 N1_1 99.8(4) . . ?
C4_1 C2_1 N1_1 110.0(4) . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 C6_1 107.0(4) . . ?
C2_1 C5_1 H5A_1 110.3 . . ?
C6_1 C5_1 H5A_1 110.3 . . ?
C2_1 C5_1 H5AB_1 110.3 . . ?
C6_1 C5_1 H5AB_1 110.3 . . ?
H5A_1 C5_1 H5AB_1 108.6 . . ?
C1_1 C6_1 C5_1 103.3(4) . . ?
C1_1 C6_1 C7_1 111.0(4) . . ?
C5_1 C6_1 C7_1 110.7(4) . . ?
C1_1 C6_1 C8_1 112.2(4) . . ?
C5_1 C6_1 C8_1 109.4(4) . . ?
C7_1 C6_1 C8_1 110.1(4) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C10_1 C9_1 C17_1 122.7(4) . . ?
C10_1 C9_1 N1_1 119.4(4) . . ?
C17_1 C9_1 N1_1 117.9(4) . . ?
C9_1 C10_1 C14_1 117.3(4) . . ?
C9_1 C10_1 C11_1 124.4(4) . . ?
C14_1 C10_1 C11_1 118.1(4) . . ?
C10_1 C11_1 C12_1 110.1(4) . . ?
C10_1 C11_1 C13_1 112.7(4) . . ?
C12_1 C11_1 C13_1 109.3(4) . . ?
C10_1 C11_1 H11_1 108.2 . . ?
C12_1 C11_1 H11_1 108.2 . . ?
C13_1 C11_1 H11_1 108.2 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 C10_1 121.6(5) . . ?
C15_1 C14_1 H14_1 119.2 . . ?
C10_1 C14_1 H14_1 119.2 . . ?
C14_1 C15_1 C16_1 119.7(5) . . ?
C14_1 C15_1 H15_1 120.2 . . ?
C16_1 C15_1 H15_1 120.2 . . ?
C15_1 C16_1 C17_1 121.6(5) . . ?
C15_1 C16_1 H16_1 119.2 . . ?
C17_1 C16_1 H16_1 119.2 . . ?
C16_1 C17_1 C9_1 116.8(5) . . ?
C16_1 C17_1 C18_1 117.6(4) . . ?
C9_1 C17_1 C18_1 125.5(4) . . ?
C17_1 C18_1 C20_1 113.3(4) . . ?
C17_1 C18_1 C19_1 109.7(4) . . ?
C20_1 C18_1 C19_1 107.7(4) . . ?
C17_1 C18_1 H18_1 108.7 . . ?
C20_1 C18_1 H18_1 108.7 . . ?
C19_1 C18_1 H18_1 108.7 . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C18_1 C20_1 H20A_1 109.5 . . ?
C18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
N2_1 C21_1 C26_1 109.4(4) . . ?
N2_1 C21_1 B1_1 117.6(4) . . ?
C26_1 C21_1 B1_1 132.4(4) . . ?
C24_1 C22_1 C23_1 108.6(4) . . ?
C24_1 C22_1 N2_1 112.0(4) . . ?
C23_1 C22_1 N2_1 110.5(4) . . ?
C24_1 C22_1 C25_1 111.1(4) . . ?
C23_1 C22_1 C25_1 114.2(4) . . ?
N2_1 C22_1 C25_1 100.4(4) . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C22_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C22_1 C24_1 H24A_1 109.5 . . ?
C22_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C22_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C22_1 C25_1 C26_1 106.8(4) . . ?
C22_1 C25_1 H25A_1 110.4 . . ?
C26_1 C25_1 H25A_1 110.4 . . ?
C22_1 C25_1 H25B_1 110.4 . . ?
C26_1 C25_1 H25B_1 110.4 . . ?
H25A_1 C25_1 H25B_1 108.6 . . ?
C21_1 C26_1 C28_1 111.2(4) . . ?
C21_1 C26_1 C27_1 110.3(4) . . ?
C28_1 C26_1 C27_1 111.9(4) . . ?
C21_1 C26_1 C25_1 103.6(4) . . ?
C28_1 C26_1 C25_1 110.5(4) . . ?
C27_1 C26_1 C25_1 109.0(4) . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C26_1 C28_1 H28A_1 109.5 . . ?
C26_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C26_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C37_1 C29_1 C30_1 122.4(4) . . ?
C37_1 C29_1 N2_1 119.2(4) . . ?
C30_1 C29_1 N2_1 118.3(4) . . ?
C34_1 C30_1 C29_1 117.2(5) . . ?
C34_1 C30_1 C31_1 116.1(5) . . ?
C29_1 C30_1 C31_1 126.5(4) . . ?
C30_1 C31_1 C32_1 112.6(4) . . ?
C30_1 C31_1 C33_1 110.5(4) . . ?
C32_1 C31_1 C33_1 108.5(4) . . ?
C30_1 C31_1 H31_1 108.4 . . ?
C32_1 C31_1 H31_1 108.4 . . ?
C33_1 C31_1 H31_1 108.4 . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C31_1 C33_1 H33A_1 109.5 . . ?
C31_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C31_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C35_1 C34_1 C30_1 121.8(5) . . ?
C35_1 C34_1 H34_1 119.1 . . ?
C30_1 C34_1 H34_1 119.1 . . ?
C34_1 C35_1 C36_1 119.5(5) . . ?
C34_1 C35_1 H35_1 120.2 . . ?
C36_1 C35_1 H35_1 120.2 . . ?
C35_1 C36_1 C37_1 121.7(5) . . ?
C35_1 C36_1 H36_1 119.1 . . ?
C37_1 C36_1 H36_1 119.1 . . ?
C29_1 C37_1 C36_1 117.1(5) . . ?
C29_1 C37_1 C38_1 125.3(4) . . ?
C36_1 C37_1 C38_1 117.5(4) . . ?
C37_1 C38_1 C39_1 112.2(4) . . ?
C37_1 C38_1 C40_1 110.6(4) . . ?
C39_1 C38_1 C40_1 108.9(4) . . ?
C37_1 C38_1 H38_1 108.3 . . ?
C39_1 C38_1 H38_1 108.3 . . ?
C40_1 C38_1 H38_1 108.3 . . ?
C38_1 C39_1 H39A_1 109.5 . . ?
C38_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C38_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C38_1 C40_1 H40A_1 109.5 . . ?
C38_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C38_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C41_7 C41_3 F1_3 63.0(12) . . ?
C41_7 C41_3 F2_3 95.0(11) . . ?
F1_3 C41_3 F2_3 107.0(6) . . ?
C41_7 C41_3 F3_3 157.6(13) . . ?
F1_3 C41_3 F3_3 107.5(6) . . ?
F2_3 C41_3 F3_3 107.3(6) . . ?
C41_7 C41_3 O3_7 130.2(12) . . ?
F1_3 C41_3 O3_7 141.5(10) . . ?
F2_3 C41_3 O3_7 107.1(9) . . ?
F3_3 C41_3 O3_7 44.5(7) . . ?
C41_7 C41_3 F1_7 52.9(10) . . ?
F1_3 C41_3 F1_7 80.6(8) . . ?
F2_3 C41_3 F1_7 42.7(7) . . ?
F3_3 C41_3 F1_7 148.9(9) . . ?
O3_7 C41_3 F1_7 137.6(11) . . ?
C41_7 C41_3 S1_7 78.1(10) . . ?
F1_3 C41_3 S1_7 119.0(7) . . ?
F2_3 C41_3 S1_7 122.2(7) . . ?
F3_3 C41_3 S1_7 90.9(6) . . ?
O3_7 C41_3 S1_7 52.3(7) . . ?
F1_7 C41_3 S1_7 111.8(8) . . ?
C41_7 C41_3 F2_7 50.8(11) . . ?
F1_3 C41_3 F2_7 16.4(8) . . ?
F2_3 C41_3 F2_7 116.0(9) . . ?
F3_3 C41_3 F2_7 114.9(9) . . ?
O3_7 C41_3 F2_7 136.8(12) . . ?
F1_7 C41_3 F2_7 81.5(11) . . ?
S1_7 C41_3 F2_7 103.3(9) . . ?
C41_7 C41_3 S1_3 60.8(9) . . ?
F1_3 C41_3 S1_3 112.8(5) . . ?
F2_3 C41_3 S1_3 111.6(5) . . ?
F3_3 C41_3 S1_3 110.3(5) . . ?
O3_7 C41_3 S1_3 69.6(7) . . ?
F1_7 C41_3 S1_3 92.8(7) . . ?
S1_7 C41_3 S1_3 19.6(3) . . ?
F2_7 C41_3 S1_3 96.3(8) . . ?
F2_7 F1_3 C41_3 124(2) . . ?
F2_7 F1_3 C41_7 77(2) . . ?
C41_3 F1_3 C41_7 56.3(10) . . ?
F1_7 F2_3 C41_3 82.2(9) . . ?
O3_7 F3_3 C41_3 79.0(9) . . ?
O3_7 F3_3 S1_7 37.8(9) . . ?
C41_3 F3_3 S1_7 49.8(4) . . ?
S1_7 S1_3 O2_7 109.8(16) . . ?
S1_7 S1_3 O1_3 75.0(11) . . ?
O2_7 S1_3 O1_3 35.8(11) . . ?
S1_7 S1_3 O2_3 69.7(11) . . ?
O2_7 S1_3 O2_3 120.8(12) . . ?
O1_3 S1_3 O2_3 116.0(5) . . ?
S1_7 S1_3 O3_3 162.7(10) . . ?
O2_7 S1_3 O3_3 82.6(12) . . ?
O1_3 S1_3 O3_3 114.3(3) . . ?
O2_3 S1_3 O3_3 115.1(4) . . ?
S1_7 S1_3 O1_7 61.7(16) . . ?
O2_7 S1_3 O1_7 120.4(19) . . ?
O1_3 S1_3 O1_7 110.5(15) . . ?
O2_3 S1_3 O1_7 8.1(15) . . ?
O3_3 S1_3 O1_7 123.1(13) . . ?
S1_7 S1_3 C41_7 98.1(12) . . ?
O2_7 S1_3 C41_7 134.5(13) . . ?
O1_3 S1_3 C41_7 134.9(8) . . ?
O2_3 S1_3 C41_7 102.1(9) . . ?
O3_3 S1_3 C41_7 64.8(8) . . ?
O1_7 S1_3 C41_7 104.2(18) . . ?
S1_7 S1_3 C41_3 60.6(10) . . ?
O2_7 S1_3 C41_3 128.4(12) . . ?
O1_3 S1_3 C41_3 103.0(4) . . ?
O2_3 S1_3 C41_3 103.5(5) . . ?
O3_3 S1_3 C41_3 102.4(3) . . ?
O1_7 S1_3 C41_3 99.7(17) . . ?
C41_7 S1_3 C41_3 42.1(8) . . ?
S1_7 S1_3 O3_7 23.7(11) . . ?
O2_7 S1_3 O3_7 100.2(13) . . ?
O1_3 S1_3 O3_7 64.7(7) . . ?
O2_3 S1_3 O3_7 93.2(7) . . ?
O3_3 S1_3 O3_7 145.4(6) . . ?
O1_7 S1_3 O3_7 85.4(14) . . ?
C41_7 S1_3 O3_7 91.1(10) . . ?
C41_3 S1_3 O3_7 49.1(6) . . ?
O2_7 O1_3 S1_7 77.4(14) . . ?
O2_7 O1_3 S1_3 52.8(13) . . ?
S1_7 O1_3 S1_3 25.2(4) . . ?
S1_7 O2_3 S1_3 25.5(4) . . ?
F3_7 O3_3 S1_3 102.9(8) . . ?
F3_7 O3_3 C41_7 50.7(9) . . ?
S1_3 O3_3 C41_7 62.9(7) . . ?
F3_7 O3_3 O2_7 143.9(10) . . ?
S1_3 O3_3 O2_7 40.9(6) . . ?
C41_7 O3_3 O2_7 98.4(9) . . ?
F3_7 O3_3 S1_7 99.1(8) . . ?
S1_3 O3_3 S1_7 5.2(3) . . ?
C41_7 O3_3 S1_7 57.8(7) . . ?
O2_7 O3_3 S1_7 44.8(6) . . ?
C41_3 C41_7 F1_7 77.6(15) . . ?
C41_3 C41_7 F3_7 172.1(19) . . ?
F1_7 C41_7 F3_7 108.8(18) . . ?
C41_3 C41_7 F2_7 82.4(17) . . ?
F1_7 C41_7 F2_7 109.6(19) . . ?
F3_7 C41_7 F2_7 99.3(19) . . ?
C41_3 C41_7 F1_3 60.7(11) . . ?
F1_7 C41_7 F1_3 91.5(16) . . ?
F3_7 C41_7 F1_3 122.6(18) . . ?
F2_7 C41_7 F1_3 25.0(10) . . ?
C41_3 C41_7 S1_3 77.1(10) . . ?
F1_7 C41_7 S1_3 115.0(16) . . ?
F3_7 C41_7 S1_3 95.7(15) . . ?
F2_7 C41_7 S1_3 124.7(17) . . ?
F1_3 C41_7 S1_3 123.8(14) . . ?
C41_3 C41_7 O3_3 122.5(15) . . ?
F1_7 C41_7 O3_3 98.7(16) . . ?
F3_7 C41_7 O3_3 52.9(11) . . ?
F2_7 C41_7 O3_3 146.2(19) . . ?
F1_3 C41_7 O3_3 169.7(17) . . ?
S1_3 C41_7 O3_3 52.3(7) . . ?
C41_3 C41_7 S1_7 59.7(9) . . ?
F1_7 C41_7 S1_7 115.3(16) . . ?
F3_7 C41_7 S1_7 112.7(15) . . ?
F2_7 C41_7 S1_7 110.0(17) . . ?
F1_3 C41_7 S1_7 104.7(13) . . ?
S1_3 C41_7 S1_7 19.6(4) . . ?
O3_3 C41_7 S1_7 71.9(9) . . ?
F2_3 F1_7 C41_7 103.9(16) . . ?
F2_3 F1_7 C41_3 55.1(8) . . ?
C41_7 F1_7 C41_3 49.5(11) . . ?
F1_3 F2_7 C41_7 78(2) . . ?
F1_3 F2_7 C41_3 39.9(19) . . ?
C41_7 F2_7 C41_3 46.8(12) . . ?
C41_7 F3_7 O3_3 76.4(13) . . ?
S1_3 S1_7 O2_3 84.8(11) . . ?
S1_3 S1_7 O3_7 146.1(16) . . ?
O2_3 S1_7 O3_7 128.9(12) . . ?
S1_3 S1_7 O1_3 79.7(11) . . ?
O2_3 S1_7 O1_3 123.7(9) . . ?
O3_7 S1_7 O1_3 83.0(11) . . ?
S1_3 S1_7 O1_7 95.6(18) . . ?
O2_3 S1_7 O1_7 11.0(17) . . ?
O3_7 S1_7 O1_7 118.2(18) . . ?
O1_3 S1_7 O1_7 124(2) . . ?
S1_3 S1_7 O2_7 46.9(12) . . ?
O2_3 S1_7 O2_7 105.3(12) . . ?
O3_7 S1_7 O2_7 115.2(14) . . ?
O1_3 S1_7 O2_7 33.8(9) . . ?
O1_7 S1_7 O2_7 112(2) . . ?
S1_3 S1_7 C41_3 99.9(11) . . ?
O2_3 S1_7 C41_3 120.1(9) . . ?
O3_7 S1_7 C41_3 62.3(9) . . ?
O1_3 S1_7 C41_3 115.8(7) . . ?
O1_7 S1_7 C41_3 120(2) . . ?
O2_7 S1_7 C41_3 121.1(11) . . ?
S1_3 S1_7 C41_7 62.2(11) . . ?
O2_3 S1_7 C41_7 96.3(10) . . ?
O3_7 S1_7 C41_7 104.5(12) . . ?
O1_3 S1_7 C41_7 121.8(10) . . ?
O1_7 S1_7 C41_7 103.1(18) . . ?
O2_7 S1_7 C41_7 101.6(12) . . ?
C41_3 S1_7 C41_7 42.2(8) . . ?
S1_3 S1_7 O3_3 12.1(7) . . ?
O2_3 S1_7 O3_3 88.9(6) . . ?
O3_7 S1_7 O3_3 139.6(10) . . ?
O1_3 S1_7 O3_3 86.8(6) . . ?
O1_7 S1_7 O3_3 99.9(15) . . ?
O2_7 S1_7 O3_3 55.8(10) . . ?
C41_3 S1_7 O3_3 87.9(5) . . ?
C41_7 S1_7 O3_3 50.3(8) . . ?
S1_3 S1_7 F3_3 138.8(12) . . ?
O2_3 S1_7 F3_3 117.1(8) . . ?
O3_7 S1_7 F3_3 29.3(9) . . ?
O1_3 S1_7 F3_3 109.7(6) . . ?
O1_7 S1_7 F3_3 109.3(19) . . ?
O2_7 S1_7 F3_3 137.2(11) . . ?
C41_3 S1_7 F3_3 39.3(4) . . ?
C41_7 S1_7 F3_3 80.0(8) . . ?
O3_3 S1_7 F3_3 127.1(5) . . ?
S1_7 O1_7 S1_3 22.6(5) . . ?
O1_3 O2_7 S1_3 91.3(16) . . ?
O1_3 O2_7 S1_7 68.8(13) . . ?
S1_3 O2_7 S1_7 23.3(5) . . ?
O1_3 O2_7 O3_3 138.8(19) . . ?
S1_3 O2_7 O3_3 56.4(10) . . ?
S1_7 O2_7 O3_3 79.3(10) . . ?
F3_3 O3_7 S1_7 112.9(15) . . ?
F3_3 O3_7 C41_3 56.5(9) . . ?
S1_7 O3_7 C41_3 65.4(8) . . ?
F3_3 O3_7 S1_3 113.5(13) . . ?
S1_7 O3_7 S1_3 10.2(5) . . ?
C41_3 O3_7 S1_3 61.3(6) . . ?
Cl3_4 C42_4 Cl1_8 105.7(14) . . ?
Cl3_4 C42_4 Cl2_4 111.2(6) . . ?
Cl1_8 C42_4 Cl2_4 106.9(13) . . ?
Cl3_4 C42_4 Cl1_4 110.3(7) . . ?
Cl1_8 C42_4 Cl1_4 8.4(11) . . ?
Cl2_4 C42_4 Cl1_4 110.5(6) . . ?
Cl3_4 C42_4 Cl3_8 7.2(15) . . ?
Cl1_8 C42_4 Cl3_8 106(2) . . ?
Cl2_4 C42_4 Cl3_8 117.3(15) . . ?
Cl1_4 C42_4 Cl3_8 109.7(18) . . ?
Cl3_4 C42_4 Cl2_8 96.5(7) . . ?
Cl1_8 C42_4 Cl2_8 106.7(13) . . ?
Cl2_4 C42_4 Cl2_8 15.8(4) . . ?
Cl1_4 C42_4 Cl2_8 112.4(8) . . ?
Cl3_8 C42_4 Cl2_8 103.0(15) . . ?
Cl3_4 C42_4 H42_4 108.2 . . ?
Cl1_8 C42_4 H42_4 116.6 . . ?
Cl2_4 C42_4 H42_4 108.2 . . ?
Cl1_4 C42_4 H42_4 108.2 . . ?
Cl3_8 C42_4 H42_4 102.1 . . ?
Cl2_8 C42_4 H42_4 120.3 . . ?
C42_4 Cl1_4 C42_8 4.4(16) . . ?
Cl2_8 Cl2_4 C42_8 95(3) . . ?
Cl2_8 Cl2_4 C42_4 98(2) . . ?
C42_8 Cl2_4 C42_4 3(2) . . ?
C42_8 Cl3_4 C42_4 4.7(14) . . ?
Cl2_4 C42_8 Cl3_4 118(2) . . ?
Cl2_4 C42_8 Cl3_8 124(2) . . ?
Cl3_4 C42_8 Cl3_8 7.2(15) . . ?
Cl2_4 C42_8 Cl2_8 17.2(5) . . ?
Cl3_4 C42_8 Cl2_8 103(2) . . ?
Cl3_8 C42_8 Cl2_8 109(2) . . ?
Cl2_4 C42_8 Cl1_8 110(2) . . ?
Cl3_4 C42_8 Cl1_8 106(2) . . ?
Cl3_8 C42_8 Cl1_8 105(2) . . ?
Cl2_8 C42_8 Cl1_8 111(2) . . ?
Cl2_4 C42_8 Cl1_4 113(2) . . ?
Cl3_4 C42_8 Cl1_4 109(2) . . ?
Cl3_8 C42_8 Cl1_4 108(2) . . ?
Cl2_8 C42_8 Cl1_4 117(2) . . ?
Cl1_8 C42_8 Cl1_4 8.2(11) . . ?
Cl2_4 C42_8 H42_8 95.6 . . ?
Cl3_4 C42_8 H42_8 116.2 . . ?
Cl3_8 C42_8 H42_8 110.3 . . ?
Cl2_8 C42_8 H42_8 110.3 . . ?
Cl1_8 C42_8 H42_8 110.3 . . ?
Cl1_4 C42_8 H42_8 102.2 . . ?
C42_4 Cl1_8 C42_8 4.6(16) . . ?
Cl2_4 Cl2_8 C42_8 68(3) . . ?
Cl2_4 Cl2_8 C42_4 65.9(19) . . ?
C42_8 Cl2_8 C42_4 2(2) . . ?
C42_8 Cl3_8 C42_4 4.7(14) . . ?
C1_2 B1_2 C21_2 131.2(5) . . ?
C1_2 B1_2 H1_2 101(3) . . ?
C21_2 B1_2 H1_2 107(3) . . ?
C1_2 B1_2 H2_2 110(3) . . ?
C21_2 B1_2 H2_2 100(3) . . ?
H1_2 B1_2 H2_2 105(4) . . ?
C1_2 N1_2 C9_2 125.5(4) . . ?
C1_2 N1_2 C2_2 115.4(4) . . ?
C9_2 N1_2 C2_2 119.0(4) . . ?
C21_2 N2_2 C29_2 125.2(4) . . ?
C21_2 N2_2 C22_2 114.6(4) . . ?
C29_2 N2_2 C22_2 120.2(4) . . ?
N1_2 C1_2 C6_2 108.3(4) . . ?
N1_2 C1_2 B1_2 118.8(4) . . ?
C6_2 C1_2 B1_2 132.0(4) . . ?
C3_2 C2_2 C5_2 111.3(4) . . ?
C3_2 C2_2 C4_2 108.5(4) . . ?
C5_2 C2_2 C4_2 114.5(4) . . ?
C3_2 C2_2 N1_2 112.5(4) . . ?
C5_2 C2_2 N1_2 99.6(4) . . ?
C4_2 C2_2 N1_2 110.3(4) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C6_2 C5_2 C2_2 106.7(4) . . ?
C6_2 C5_2 H5A_2 110.4 . . ?
C2_2 C5_2 H5A_2 110.4 . . ?
C6_2 C5_2 H5AB_2 110.4 . . ?
C2_2 C5_2 H5AB_2 110.4 . . ?
H5A_2 C5_2 H5AB_2 108.6 . . ?
C5_2 C6_2 C1_2 103.8(4) . . ?
C5_2 C6_2 C7_2 110.2(4) . . ?
C1_2 C6_2 C7_2 110.3(4) . . ?
C5_2 C6_2 C8_2 111.0(4) . . ?
C1_2 C6_2 C8_2 110.7(4) . . ?
C7_2 C6_2 C8_2 110.6(4) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C10_2 C9_2 C17_2 122.0(5) . . ?
C10_2 C9_2 N1_2 119.3(4) . . ?
C17_2 C9_2 N1_2 118.8(4) . . ?
C14_2 C10_2 C9_2 117.5(5) . . ?
C14_2 C10_2 C11_2 117.5(5) . . ?
C9_2 C10_2 C11_2 124.9(5) . . ?
C10_2 C11_2 C12_2 110.0(5) . . ?
C10_2 C11_2 C13_2 113.0(4) . . ?
C12_2 C11_2 C13_2 109.0(5) . . ?
C10_2 C11_2 H11_2 108.2 . . ?
C12_2 C11_2 H11_2 108.2 . . ?
C13_2 C11_2 H11_2 108.2 . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C15_2 C14_2 C10_2 121.4(5) . . ?
C15_2 C14_2 H14_2 119.3 . . ?
C10_2 C14_2 H14_2 119.3 . . ?
C16_2 C15_2 C14_2 119.9(5) . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C17_2 121.8(5) . . ?
C15_2 C16_2 H16_2 119.1 . . ?
C17_2 C16_2 H16_2 119.1 . . ?
C16_2 C17_2 C9_2 117.3(5) . . ?
C16_2 C17_2 C18_2 117.7(5) . . ?
C9_2 C17_2 C18_2 125.0(5) . . ?
C17_2 C18_2 C19_2 112.5(4) . . ?
C17_2 C18_2 C20_2 109.8(4) . . ?
C19_2 C18_2 C20_2 108.8(4) . . ?
C17_2 C18_2 H18_2 108.5 . . ?
C19_2 C18_2 H18_2 108.5 . . ?
C20_2 C18_2 H18_2 108.5 . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C18_2 C20_2 H20A_2 109.5 . . ?
C18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
N2_2 C21_2 C26_2 109.0(4) . . ?
N2_2 C21_2 B1_2 118.7(4) . . ?
C26_2 C21_2 B1_2 131.1(4) . . ?
C24_2 C22_2 C25_2 115.4(4) . . ?
C24_2 C22_2 C23_2 108.3(4) . . ?
C25_2 C22_2 C23_2 110.8(4) . . ?
C24_2 C22_2 N2_2 110.6(4) . . ?
C25_2 C22_2 N2_2 99.9(4) . . ?
C23_2 C22_2 N2_2 111.7(4) . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C22_2 C24_2 H24A_2 109.5 . . ?
C22_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C22_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C22_2 C25_2 C26_2 106.6(4) . . ?
C22_2 C25_2 H25A_2 110.4 . . ?
C26_2 C25_2 H25A_2 110.4 . . ?
C22_2 C25_2 H25B_2 110.4 . . ?
C26_2 C25_2 H25B_2 110.4 . . ?
H25A_2 C25_2 H25B_2 108.6 . . ?
C21_2 C26_2 C28_2 111.7(4) . . ?
C21_2 C26_2 C27_2 110.2(4) . . ?
C28_2 C26_2 C27_2 111.0(4) . . ?
C21_2 C26_2 C25_2 102.6(4) . . ?
C28_2 C26_2 C25_2 110.1(4) . . ?
C27_2 C26_2 C25_2 110.9(4) . . ?
C26_2 C27_2 H27A_2 109.5 . . ?
C26_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C26_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C26_2 C28_2 H28A_2 109.5 . . ?
C26_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C26_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C37_2 C29_2 C30_2 122.6(4) . . ?
C37_2 C29_2 N2_2 118.8(4) . . ?
C30_2 C29_2 N2_2 118.6(4) . . ?
C34_2 C30_2 C29_2 117.4(5) . . ?
C34_2 C30_2 C31_2 116.7(4) . . ?
C29_2 C30_2 C31_2 125.7(4) . . ?
C30_2 C31_2 C32_2 110.6(4) . . ?
C30_2 C31_2 C33_2 112.3(4) . . ?
C32_2 C31_2 C33_2 109.0(4) . . ?
C30_2 C31_2 H31_2 108.3 . . ?
C32_2 C31_2 H31_2 108.3 . . ?
C33_2 C31_2 H31_2 108.3 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C31_2 C33_2 H33A_2 109.5 . . ?
C31_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C31_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C35_2 C34_2 C30_2 121.0(5) . . ?
C35_2 C34_2 H34_2 119.5 . . ?
C30_2 C34_2 H34_2 119.5 . . ?
C36_2 C35_2 C34_2 120.3(5) . . ?
C36_2 C35_2 H35_2 119.9 . . ?
C34_2 C35_2 H35_2 119.9 . . ?
C35_2 C36_2 C37_2 121.9(5) . . ?
C35_2 C36_2 H36_2 119.0 . . ?
C37_2 C36_2 H36_2 119.0 . . ?
C29_2 C37_2 C36_2 116.7(4) . . ?
C29_2 C37_2 C38_2 125.7(4) . . ?
C36_2 C37_2 C38_2 117.4(4) . . ?
C37_2 C38_2 C39_2 109.4(4) . . ?
C37_2 C38_2 C40_2 112.3(4) . . ?
C39_2 C38_2 C40_2 109.8(4) . . ?
C37_2 C38_2 H38_2 108.4 . . ?
C39_2 C38_2 H38_2 108.4 . . ?
C40_2 C38_2 H38_2 108.4 . . ?
C38_2 C39_2 H39A_2 109.5 . . ?
C38_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C38_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C38_2 C40_2 H40A_2 109.5 . . ?
C38_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C38_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
F2_5 C41_5 F3_5 107.1(4) . . ?
F2_5 C41_5 F1_5 107.3(4) . . ?
F3_5 C41_5 F1_5 106.9(4) . . ?
F2_5 C41_5 S1_5 111.7(4) . . ?
F3_5 C41_5 S1_5 111.0(3) . . ?
F1_5 C41_5 S1_5 112.6(4) . . ?
O2_5 S1_5 O3_5 115.8(3) . . ?
O2_5 S1_5 O1_5 114.3(2) . . ?
O3_5 S1_5 O1_5 114.6(2) . . ?
O2_5 S1_5 C41_5 103.5(2) . . ?
O3_5 S1_5 C41_5 102.8(2) . . ?
O1_5 S1_5 C41_5 103.5(2) . . ?
Cl3_6 C42_6 Cl1_6 111.0(3) . . ?
Cl3_6 C42_6 Cl2_6 110.3(3) . . ?
Cl1_6 C42_6 Cl2_6 110.2(3) . . ?
Cl3_6 C42_6 H42_6 108.4 . . ?
Cl1_6 C42_6 H42_6 108.4 . . ?
Cl2_6 C42_6 H42_6 108.4 . . ?

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
C9_1 N1_1 C1_1 C6_1 175.8(4) . . . . ?
C2_1 N1_1 C1_1 C6_1 -4.1(6) . . . . ?
C9_1 N1_1 C1_1 B1_1 7.6(7) . . . . ?
C2_1 N1_1 C1_1 B1_1 -172.4(4) . . . . ?
C21_1 B1_1 C1_1 N1_1 -153.6(5) . . . . ?
C21_1 B1_1 C1_1 C6_1 41.1(9) . . . . ?
C1_1 N1_1 C2_1 C3_1 136.9(5) . . . . ?
C9_1 N1_1 C2_1 C3_1 -43.0(6) . . . . ?
C1_1 N1_1 C2_1 C5_1 18.1(5) . . . . ?
C9_1 N1_1 C2_1 C5_1 -161.9(4) . . . . ?
C1_1 N1_1 C2_1 C4_1 -102.3(5) . . . . ?
C9_1 N1_1 C2_1 C4_1 77.8(5) . . . . ?
C3_1 C2_1 C5_1 C6_1 -142.9(4) . . . . ?
C4_1 C2_1 C5_1 C6_1 93.2(5) . . . . ?
N1_1 C2_1 C5_1 C6_1 -24.1(5) . . . . ?
N1_1 C1_1 C6_1 C5_1 -11.8(5) . . . . ?
B1_1 C1_1 C6_1 C5_1 154.6(5) . . . . ?
N1_1 C1_1 C6_1 C7_1 -130.4(4) . . . . ?
B1_1 C1_1 C6_1 C7_1 36.0(7) . . . . ?
N1_1 C1_1 C6_1 C8_1 105.9(5) . . . . ?
B1_1 C1_1 C6_1 C8_1 -87.7(6) . . . . ?
C2_1 C5_1 C6_1 C1_1 23.0(5) . . . . ?
C2_1 C5_1 C6_1 C7_1 141.8(4) . . . . ?
C2_1 C5_1 C6_1 C8_1 -96.6(5) . . . . ?
C1_1 N1_1 C9_1 C10_1 90.8(6) . . . . ?
C2_1 N1_1 C9_1 C10_1 -89.3(5) . . . . ?
C1_1 N1_1 C9_1 C17_1 -92.4(6) . . . . ?
C2_1 N1_1 C9_1 C17_1 87.6(5) . . . . ?
C17_1 C9_1 C10_1 C14_1 -4.3(7) . . . . ?
N1_1 C9_1 C10_1 C14_1 172.4(4) . . . . ?
C17_1 C9_1 C10_1 C11_1 170.2(4) . . . . ?
N1_1 C9_1 C10_1 C11_1 -13.1(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 -108.6(5) . . . . ?
C14_1 C10_1 C11_1 C12_1 65.9(6) . . . . ?
C9_1 C10_1 C11_1 C13_1 129.1(5) . . . . ?
C14_1 C10_1 C11_1 C13_1 -56.4(6) . . . . ?
C9_1 C10_1 C14_1 C15_1 0.1(7) . . . . ?
C11_1 C10_1 C14_1 C15_1 -174.7(4) . . . . ?
C10_1 C14_1 C15_1 C16_1 2.8(7) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.7(7) . . . . ?
C15_1 C16_1 C17_1 C9_1 -2.2(7) . . . . ?
C15_1 C16_1 C17_1 C18_1 174.0(4) . . . . ?
C10_1 C9_1 C17_1 C16_1 5.3(7) . . . . ?
N1_1 C9_1 C17_1 C16_1 -171.5(4) . . . . ?
C10_1 C9_1 C17_1 C18_1 -170.6(4) . . . . ?
N1_1 C9_1 C17_1 C18_1 12.6(7) . . . . ?
C16_1 C17_1 C18_1 C20_1 53.8(6) . . . . ?
C9_1 C17_1 C18_1 C20_1 -130.3(5) . . . . ?
C16_1 C17_1 C18_1 C19_1 -66.6(5) . . . . ?
C9_1 C17_1 C18_1 C19_1 109.3(5) . . . . ?
C29_1 N2_1 C21_1 C26_1 -177.1(4) . . . . ?
C22_1 N2_1 C21_1 C26_1 -1.0(6) . . . . ?
C29_1 N2_1 C21_1 B1_1 10.9(7) . . . . ?
C22_1 N2_1 C21_1 B1_1 -173.1(4) . . . . ?
C1_1 B1_1 C21_1 N2_1 -164.9(5) . . . . ?
C1_1 B1_1 C21_1 C26_1 25.3(9) . . . . ?
C21_1 N2_1 C22_1 C24_1 131.7(5) . . . . ?
C29_1 N2_1 C22_1 C24_1 -52.0(6) . . . . ?
C21_1 N2_1 C22_1 C23_1 -107.1(5) . . . . ?
C29_1 N2_1 C22_1 C23_1 69.2(6) . . . . ?
C21_1 N2_1 C22_1 C25_1 13.8(6) . . . . ?
C29_1 N2_1 C22_1 C25_1 -169.9(4) . . . . ?
C24_1 C22_1 C25_1 C26_1 -138.8(4) . . . . ?
C23_1 C22_1 C25_1 C26_1 97.9(5) . . . . ?
N2_1 C22_1 C25_1 C26_1 -20.3(5) . . . . ?
N2_1 C21_1 C26_1 C28_1 -130.9(5) . . . . ?
B1_1 C21_1 C26_1 C28_1 39.5(7) . . . . ?
N2_1 C21_1 C26_1 C27_1 104.3(5) . . . . ?
B1_1 C21_1 C26_1 C27_1 -85.2(6) . . . . ?
N2_1 C21_1 C26_1 C25_1 -12.2(5) . . . . ?
B1_1 C21_1 C26_1 C25_1 158.2(5) . . . . ?
C22_1 C25_1 C26_1 C21_1 20.5(5) . . . . ?
C22_1 C25_1 C26_1 C28_1 139.7(4) . . . . ?
C22_1 C25_1 C26_1 C27_1 -96.9(5) . . . . ?
C21_1 N2_1 C29_1 C37_1 84.5(6) . . . . ?
C22_1 N2_1 C29_1 C37_1 -91.4(5) . . . . ?
C21_1 N2_1 C29_1 C30_1 -96.8(6) . . . . ?
C22_1 N2_1 C29_1 C30_1 87.3(5) . . . . ?
C37_1 C29_1 C30_1 C34_1 3.3(7) . . . . ?
N2_1 C29_1 C30_1 C34_1 -175.3(4) . . . . ?
C37_1 C29_1 C30_1 C31_1 -171.5(4) . . . . ?
N2_1 C29_1 C30_1 C31_1 9.8(7) . . . . ?
C34_1 C30_1 C31_1 C32_1 58.1(6) . . . . ?
C29_1 C30_1 C31_1 C32_1 -127.0(5) . . . . ?
C34_1 C30_1 C31_1 C33_1 -63.4(6) . . . . ?
C29_1 C30_1 C31_1 C33_1 111.5(5) . . . . ?
C29_1 C30_1 C34_1 C35_1 0.4(7) . . . . ?
C31_1 C30_1 C34_1 C35_1 175.8(4) . . . . ?
C30_1 C34_1 C35_1 C36_1 -3.0(8) . . . . ?
C34_1 C35_1 C36_1 C37_1 2.1(8) . . . . ?
C30_1 C29_1 C37_1 C36_1 -4.2(7) . . . . ?
N2_1 C29_1 C37_1 C36_1 174.5(4) . . . . ?
C30_1 C29_1 C37_1 C38_1 171.1(4) . . . . ?
N2_1 C29_1 C37_1 C38_1 -10.2(7) . . . . ?
C35_1 C36_1 C37_1 C29_1 1.4(7) . . . . ?
C35_1 C36_1 C37_1 C38_1 -174.3(5) . . . . ?
C29_1 C37_1 C38_1 C39_1 124.7(5) . . . . ?
C36_1 C37_1 C38_1 C39_1 -60.0(6) . . . . ?
C29_1 C37_1 C38_1 C40_1 -113.5(5) . . . . ?
C36_1 C37_1 C38_1 C40_1 61.8(6) . . . . ?
C41_7 C41_3 F1_3 F2_7 39(3) . . . . ?
F2_3 C41_3 F1_3 F2_7 126(3) . . . . ?
F3_3 C41_3 F1_3 F2_7 -119(3) . . . . ?
O3_7 C41_3 F1_3 F2_7 -83(4) . . . . ?
F1_7 C41_3 F1_3 F2_7 92(3) . . . . ?
S1_7 C41_3 F1_3 F2_7 -18(3) . . . . ?
S1_3 C41_3 F1_3 F2_7 3(3) . . . . ?
F2_3 C41_3 F1_3 C41_7 87.0(12) . . . . ?
F3_3 C41_3 F1_3 C41_7 -158.0(12) . . . . ?
O3_7 C41_3 F1_3 C41_7 -121.5(18) . . . . ?
F1_7 C41_3 F1_3 C41_7 53.0(11) . . . . ?
S1_7 C41_3 F1_3 C41_7 -56.8(12) . . . . ?
F2_7 C41_3 F1_3 C41_7 -39(3) . . . . ?
S1_3 C41_3 F1_3 C41_7 -36.1(11) . . . . ?
C41_7 C41_3 F2_3 F1_7 8.9(14) . . . . ?
F1_3 C41_3 F2_3 F1_7 -54.4(11) . . . . ?
F3_3 C41_3 F2_3 F1_7 -169.5(11) . . . . ?
O3_7 C41_3 F2_3 F1_7 143.8(13) . . . . ?
S1_7 C41_3 F2_3 F1_7 88.0(12) . . . . ?
F2_7 C41_3 F2_3 F1_7 -39.5(13) . . . . ?
S1_3 C41_3 F2_3 F1_7 69.5(11) . . . . ?
C41_7 C41_3 F3_3 O3_7 87(3) . . . . ?
F1_3 C41_3 F3_3 O3_7 148.2(12) . . . . ?
F2_3 C41_3 F3_3 O3_7 -97.0(12) . . . . ?
F1_7 C41_3 F3_3 O3_7 -111(2) . . . . ?
S1_7 C41_3 F3_3 O3_7 27.3(11) . . . . ?
F2_7 C41_3 F3_3 O3_7 132.4(14) . . . . ?
S1_3 C41_3 F3_3 O3_7 24.9(11) . . . . ?
C41_7 C41_3 F3_3 S1_7 60(3) . . . . ?
F1_3 C41_3 F3_3 S1_7 120.9(8) . . . . ?
F2_3 C41_3 F3_3 S1_7 -124.2(8) . . . . ?
O3_7 C41_3 F3_3 S1_7 -27.3(11) . . . . ?
F1_7 C41_3 F3_3 S1_7 -138.0(19) . . . . ?
F2_7 C41_3 F3_3 S1_7 105.1(10) . . . . ?
S1_3 C41_3 F3_3 S1_7 -2.4(4) . . . . ?
C41_7 C41_3 S1_3 S1_7 -150.1(18) . . . . ?
F1_3 C41_3 S1_3 S1_7 -113.0(13) . . . . ?
F2_3 C41_3 S1_3 S1_7 126.5(13) . . . . ?
F3_3 C41_3 S1_3 S1_7 7.2(13) . . . . ?
O3_7 C41_3 S1_3 S1_7 25.5(14) . . . . ?
F1_7 C41_3 S1_3 S1_7 166.0(14) . . . . ?
F2_7 C41_3 S1_3 S1_7 -112.3(15) . . . . ?
C41_7 C41_3 S1_3 O2_7 117.1(19) . . . . ?
F1_3 C41_3 S1_3 O2_7 154.2(15) . . . . ?
F2_3 C41_3 S1_3 O2_7 33.7(16) . . . . ?
F3_3 C41_3 S1_3 O2_7 -85.6(15) . . . . ?
O3_7 C41_3 S1_3 O2_7 -67.3(17) . . . . ?
F1_7 C41_3 S1_3 O2_7 73.2(16) . . . . ?
S1_7 C41_3 S1_3 O2_7 -92.8(19) . . . . ?
F2_7 C41_3 S1_3 O2_7 154.9(16) . . . . ?
C41_7 C41_3 S1_3 O1_3 145.7(13) . . . . ?
F1_3 C41_3 S1_3 O1_3 -177.3(5) . . . . ?
F2_3 C41_3 S1_3 O1_3 62.2(6) . . . . ?
F3_3 C41_3 S1_3 O1_3 -57.1(6) . . . . ?
O3_7 C41_3 S1_3 O1_3 -38.8(9) . . . . ?
F1_7 C41_3 S1_3 O1_3 101.7(8) . . . . ?
S1_7 C41_3 S1_3 O1_3 -64.3(12) . . . . ?
F2_7 C41_3 S1_3 O1_3 -176.6(8) . . . . ?
C41_7 C41_3 S1_3 O2_3 -93.1(13) . . . . ?
F1_3 C41_3 S1_3 O2_3 -56.1(7) . . . . ?
F2_3 C41_3 S1_3 O2_3 -176.6(6) . . . . ?
F3_3 C41_3 S1_3 O2_3 64.1(7) . . . . ?
O3_7 C41_3 S1_3 O2_3 82.4(9) . . . . ?
F1_7 C41_3 S1_3 O2_3 -137.1(8) . . . . ?
S1_7 C41_3 S1_3 O2_3 56.9(13) . . . . ?
F2_7 C41_3 S1_3 O2_3 -55.4(9) . . . . ?
C41_7 C41_3 S1_3 O3_3 26.8(13) . . . . ?
F1_3 C41_3 S1_3 O3_3 63.8(6) . . . . ?
F2_3 C41_3 S1_3 O3_3 -56.7(6) . . . . ?
F3_3 C41_3 S1_3 O3_3 -175.9(5) . . . . ?
O3_7 C41_3 S1_3 O3_3 -157.6(9) . . . . ?
F1_7 C41_3 S1_3 O3_3 -17.2(8) . . . . ?
S1_7 C41_3 S1_3 O3_3 176.9(13) . . . . ?
F2_7 C41_3 S1_3 O3_3 64.5(9) . . . . ?
C41_7 C41_3 S1_3 O1_7 -100.5(18) . . . . ?
F1_3 C41_3 S1_3 O1_7 -63.5(15) . . . . ?
F2_3 C41_3 S1_3 O1_7 176.0(14) . . . . ?
F3_3 C41_3 S1_3 O1_7 56.8(15) . . . . ?
O3_7 C41_3 S1_3 O1_7 75.1(16) . . . . ?
F1_7 C41_3 S1_3 O1_7 -144.5(15) . . . . ?
S1_7 C41_3 S1_3 O1_7 49.6(17) . . . . ?
F2_7 C41_3 S1_3 O1_7 -62.8(16) . . . . ?
F1_3 C41_3 S1_3 C41_7 37.0(13) . . . . ?
F2_3 C41_3 S1_3 C41_7 -83.5(13) . . . . ?
F3_3 C41_3 S1_3 C41_7 157.3(15) . . . . ?
O3_7 C41_3 S1_3 C41_7 175.6(16) . . . . ?
F1_7 C41_3 S1_3 C41_7 -44.0(12) . . . . ?
S1_7 C41_3 S1_3 C41_7 150.1(18) . . . . ?
F2_7 C41_3 S1_3 C41_7 37.7(13) . . . . ?
C41_7 C41_3 S1_3 O3_7 -175.6(16) . . . . ?
F1_3 C41_3 S1_3 O3_7 -138.6(11) . . . . ?
F2_3 C41_3 S1_3 O3_7 100.9(10) . . . . ?
F3_3 C41_3 S1_3 O3_7 -18.3(9) . . . . ?
F1_7 C41_3 S1_3 O3_7 140.4(12) . . . . ?
S1_7 C41_3 S1_3 O3_7 -25.5(14) . . . . ?
F2_7 C41_3 S1_3 O3_7 -137.8(12) . . . . ?
S1_7 S1_3 O1_3 O2_7 165(2) . . . . ?
O2_3 S1_3 O1_3 O2_7 107(2) . . . . ?
O3_3 S1_3 O1_3 O2_7 -30.0(19) . . . . ?
O1_7 S1_3 O1_3 O2_7 114(2) . . . . ?
C41_7 S1_3 O1_3 O2_7 -108(2) . . . . ?
C41_3 S1_3 O1_3 O2_7 -140.3(19) . . . . ?
O3_7 S1_3 O1_3 O2_7 -172(2) . . . . ?
O2_7 S1_3 O1_3 S1_7 -165(2) . . . . ?
O2_3 S1_3 O1_3 S1_7 -58.0(11) . . . . ?
O3_3 S1_3 O1_3 S1_7 164.5(11) . . . . ?
O1_7 S1_3 O1_3 S1_7 -51.5(18) . . . . ?
C41_7 S1_3 O1_3 S1_7 86.6(15) . . . . ?
C41_3 S1_3 O1_3 S1_7 54.3(10) . . . . ?
O3_7 S1_3 O1_3 S1_7 22.7(11) . . . . ?
O2_7 S1_3 O2_3 S1_7 101.5(17) . . . . ?
O1_3 S1_3 O2_3 S1_7 60.9(11) . . . . ?
O3_3 S1_3 O2_3 S1_7 -162.0(11) . . . . ?
O1_7 S1_3 O2_3 S1_7 12(15) . . . . ?
C41_7 S1_3 O2_3 S1_7 -94.3(13) . . . . ?
C41_3 S1_3 O2_3 S1_7 -51.1(11) . . . . ?
O3_7 S1_3 O2_3 S1_7 -2.5(12) . . . . ?
S1_7 S1_3 O3_3 F3_7 -42(4) . . . . ?
O2_7 S1_3 O3_3 F3_7 -179.3(14) . . . . ?
O1_3 S1_3 O3_3 F3_7 -162.1(8) . . . . ?
O2_3 S1_3 O3_3 F3_7 60.0(10) . . . . ?
O1_7 S1_3 O3_3 F3_7 59(2) . . . . ?
C41_7 S1_3 O3_3 F3_7 -32.0(11) . . . . ?
C41_3 S1_3 O3_3 F3_7 -51.6(9) . . . . ?
O3_7 S1_3 O3_3 F3_7 -82.0(15) . . . . ?
S1_7 S1_3 O3_3 C41_7 -10(4) . . . . ?
O2_7 S1_3 O3_3 C41_7 -147.3(14) . . . . ?
O1_3 S1_3 O3_3 C41_7 -130.1(9) . . . . ?
O2_3 S1_3 O3_3 C41_7 92.0(10) . . . . ?
O1_7 S1_3 O3_3 C41_7 91(2) . . . . ?
C41_3 S1_3 O3_3 C41_7 -19.5(10) . . . . ?
O3_7 S1_3 O3_3 C41_7 -49.9(15) . . . . ?
S1_7 S1_3 O3_3 O2_7 137(4) . . . . ?
O1_3 S1_3 O3_3 O2_7 17.2(11) . . . . ?
O2_3 S1_3 O3_3 O2_7 -120.7(13) . . . . ?
O1_7 S1_3 O3_3 O2_7 -122(2) . . . . ?
C41_7 S1_3 O3_3 O2_7 147.3(14) . . . . ?
C41_3 S1_3 O3_3 O2_7 127.8(11) . . . . ?
O3_7 S1_3 O3_3 O2_7 97.4(16) . . . . ?
O2_7 S1_3 O3_3 S1_7 -137(4) . . . . ?
O1_3 S1_3 O3_3 S1_7 -120(4) . . . . ?
O2_3 S1_3 O3_3 S1_7 102(4) . . . . ?
O1_7 S1_3 O3_3 S1_7 101(4) . . . . ?
C41_7 S1_3 O3_3 S1_7 10(4) . . . . ?
C41_3 S1_3 O3_3 S1_7 -9(4) . . . . ?
O3_7 S1_3 O3_3 S1_7 -40(4) . . . . ?
F1_3 C41_3 C41_7 F1_7 98.9(13) . . . . ?
F2_3 C41_3 C41_7 F1_7 -7.6(12) . . . . ?
F3_3 C41_3 C41_7 F1_7 169(2) . . . . ?
O3_7 C41_3 C41_7 F1_7 -125.0(17) . . . . ?
S1_7 C41_3 C41_7 F1_7 -129.4(13) . . . . ?
F2_7 C41_3 C41_7 F1_7 112.1(17) . . . . ?
S1_3 C41_3 C41_7 F1_7 -119.6(14) . . . . ?
F1_3 C41_3 C41_7 F2_7 -13.2(11) . . . . ?
F2_3 C41_3 C41_7 F2_7 -119.7(13) . . . . ?
F3_3 C41_3 C41_7 F2_7 57(3) . . . . ?
O3_7 C41_3 C41_7 F2_7 122.8(18) . . . . ?
F1_7 C41_3 C41_7 F2_7 -112.1(17) . . . . ?
S1_7 C41_3 C41_7 F2_7 118.4(14) . . . . ?
S1_3 C41_3 C41_7 F2_7 128.3(15) . . . . ?
F2_3 C41_3 C41_7 F1_3 -106.5(8) . . . . ?
F3_3 C41_3 C41_7 F1_3 70(3) . . . . ?
O3_7 C41_3 C41_7 F1_3 136.0(15) . . . . ?
F1_7 C41_3 C41_7 F1_3 -98.9(13) . . . . ?
S1_7 C41_3 C41_7 F1_3 131.6(8) . . . . ?
F2_7 C41_3 C41_7 F1_3 13.2(11) . . . . ?
S1_3 C41_3 C41_7 F1_3 141.5(11) . . . . ?
F1_3 C41_3 C41_7 S1_3 -141.5(11) . . . . ?
F2_3 C41_3 C41_7 S1_3 112.0(6) . . . . ?
F3_3 C41_3 C41_7 S1_3 -72(3) . . . . ?
O3_7 C41_3 C41_7 S1_3 -5.4(19) . . . . ?
F1_7 C41_3 C41_7 S1_3 119.6(14) . . . . ?
S1_7 C41_3 C41_7 S1_3 -9.8(6) . . . . ?
F2_7 C41_3 C41_7 S1_3 -128.3(15) . . . . ?
F1_3 C41_3 C41_7 O3_3 -169(2) . . . . ?
F2_3 C41_3 C41_7 O3_3 84.9(15) . . . . ?
F3_3 C41_3 C41_7 O3_3 -99(3) . . . . ?
O3_7 C41_3 C41_7 O3_3 -33(3) . . . . ?
F1_7 C41_3 C41_7 O3_3 92(2) . . . . ?
S1_7 C41_3 C41_7 O3_3 -37.0(15) . . . . ?
F2_7 C41_3 C41_7 O3_3 -155(2) . . . . ?
S1_3 C41_3 C41_7 O3_3 -27.1(11) . . . . ?
F1_3 C41_3 C41_7 S1_7 -131.6(8) . . . . ?
F2_3 C41_3 C41_7 S1_7 121.9(6) . . . . ?
F3_3 C41_3 C41_7 S1_7 -62(3) . . . . ?
O3_7 C41_3 C41_7 S1_7 4.4(16) . . . . ?
F1_7 C41_3 C41_7 S1_7 129.4(13) . . . . ?
F2_7 C41_3 C41_7 S1_7 -118.4(14) . . . . ?
S1_3 C41_3 C41_7 S1_7 9.8(6) . . . . ?
F2_7 F1_3 C41_7 C41_3 -148(3) . . . . ?
F2_7 F1_3 C41_7 F1_7 137(3) . . . . ?
C41_3 F1_3 C41_7 F1_7 -74.8(13) . . . . ?
F2_7 F1_3 C41_7 F3_7 24(3) . . . . ?
C41_3 F1_3 C41_7 F3_7 172(2) . . . . ?
C41_3 F1_3 C41_7 F2_7 148(3) . . . . ?
F2_7 F1_3 C41_7 S1_3 -101(3) . . . . ?
C41_3 F1_3 C41_7 S1_3 46.9(13) . . . . ?
F2_7 F1_3 C41_7 O3_3 -37(9) . . . . ?
C41_3 F1_3 C41_7 O3_3 111(9) . . . . ?
F2_7 F1_3 C41_7 S1_7 -106(3) . . . . ?
C41_3 F1_3 C41_7 S1_7 41.9(8) . . . . ?
S1_7 S1_3 C41_7 C41_3 26.0(15) . . . . ?
O2_7 S1_3 C41_7 C41_3 -102(2) . . . . ?
O1_3 S1_3 C41_7 C41_3 -50.9(16) . . . . ?
O2_3 S1_3 C41_7 C41_3 96.9(10) . . . . ?
O3_3 S1_3 C41_7 C41_3 -150.9(13) . . . . ?
O1_7 S1_3 C41_7 C41_3 88.8(17) . . . . ?
O3_7 S1_3 C41_7 C41_3 3.3(12) . . . . ?
S1_7 S1_3 C41_7 F1_7 96(2) . . . . ?
O2_7 S1_3 C41_7 F1_7 -33(3) . . . . ?
O1_3 S1_3 C41_7 F1_7 19(2) . . . . ?
O2_3 S1_3 C41_7 F1_7 166.4(16) . . . . ?
O3_3 S1_3 C41_7 F1_7 -81.4(17) . . . . ?
O1_7 S1_3 C41_7 F1_7 158(2) . . . . ?
C41_3 S1_3 C41_7 F1_7 69.5(17) . . . . ?
O3_7 S1_3 C41_7 F1_7 72.8(18) . . . . ?
S1_7 S1_3 C41_7 F3_7 -150.7(16) . . . . ?
O2_7 S1_3 C41_7 F3_7 81(2) . . . . ?
O1_3 S1_3 C41_7 F3_7 132.4(12) . . . . ?
O2_3 S1_3 C41_7 F3_7 -79.8(14) . . . . ?
O3_3 S1_3 C41_7 F3_7 32.4(11) . . . . ?
O1_7 S1_3 C41_7 F3_7 -87.9(19) . . . . ?
C41_3 S1_3 C41_7 F3_7 -177(2) . . . . ?
O3_7 S1_3 C41_7 F3_7 -173.4(14) . . . . ?
S1_7 S1_3 C41_7 F2_7 -45(2) . . . . ?
O2_7 S1_3 C41_7 F2_7 -173(2) . . . . ?
O1_3 S1_3 C41_7 F2_7 -122.1(19) . . . . ?
O2_3 S1_3 C41_7 F2_7 26(2) . . . . ?
O3_3 S1_3 C41_7 F2_7 138(2) . . . . ?
O1_7 S1_3 C41_7 F2_7 18(3) . . . . ?
C41_3 S1_3 C41_7 F2_7 -71(2) . . . . ?
O3_7 S1_3 C41_7 F2_7 -68(2) . . . . ?
S1_7 S1_3 C41_7 F1_3 -15(2) . . . . ?
O2_7 S1_3 C41_7 F1_3 -143(2) . . . . ?
O1_3 S1_3 C41_7 F1_3 -91.7(19) . . . . ?
O2_3 S1_3 C41_7 F1_3 56.1(18) . . . . ?
O3_3 S1_3 C41_7 F1_3 168(2) . . . . ?
O1_7 S1_3 C41_7 F1_3 48(2) . . . . ?
C41_3 S1_3 C41_7 F1_3 -40.8(12) . . . . ?
O3_7 S1_3 C41_7 F1_3 -37.5(18) . . . . ?
S1_7 S1_3 C41_7 O3_3 176.9(11) . . . . ?
O2_7 S1_3 C41_7 O3_3 49(2) . . . . ?
O1_3 S1_3 C41_7 O3_3 100.0(9) . . . . ?
O2_3 S1_3 C41_7 O3_3 -112.2(6) . . . . ?
O1_7 S1_3 C41_7 O3_3 -120.3(14) . . . . ?
C41_3 S1_3 C41_7 O3_3 150.9(13) . . . . ?
O3_7 S1_3 C41_7 O3_3 154.2(8) . . . . ?
O2_7 S1_3 C41_7 S1_7 -128(2) . . . . ?
O1_3 S1_3 C41_7 S1_7 -77.0(13) . . . . ?
O2_3 S1_3 C41_7 S1_7 70.9(11) . . . . ?
O3_3 S1_3 C41_7 S1_7 -176.9(11) . . . . ?
O1_7 S1_3 C41_7 S1_7 62.8(16) . . . . ?
C41_3 S1_3 C41_7 S1_7 -26.0(15) . . . . ?
O3_7 S1_3 C41_7 S1_7 -22.7(12) . . . . ?
F3_7 O3_3 C41_7 C41_3 172(2) . . . . ?
S1_3 O3_3 C41_7 C41_3 34.2(14) . . . . ?
O2_7 O3_3 C41_7 C41_3 13(2) . . . . ?
S1_7 O3_3 C41_7 C41_3 33.1(14) . . . . ?
F3_7 O3_3 C41_7 F1_7 -107.0(17) . . . . ?
S1_3 O3_3 C41_7 F1_7 114.9(15) . . . . ?
O2_7 O3_3 C41_7 F1_7 94.0(15) . . . . ?
S1_7 O3_3 C41_7 F1_7 113.9(15) . . . . ?
S1_3 O3_3 C41_7 F3_7 -138.1(14) . . . . ?
O2_7 O3_3 C41_7 F3_7 -159.0(13) . . . . ?
S1_7 O3_3 C41_7 F3_7 -139.1(14) . . . . ?
F3_7 O3_3 C41_7 F2_7 40(3) . . . . ?
S1_3 O3_3 C41_7 F2_7 -98(3) . . . . ?
O2_7 O3_3 C41_7 F2_7 -119(3) . . . . ?
S1_7 O3_3 C41_7 F2_7 -99(3) . . . . ?
F3_7 O3_3 C41_7 F1_3 67(9) . . . . ?
S1_3 O3_3 C41_7 F1_3 -71(9) . . . . ?
O2_7 O3_3 C41_7 F1_3 -92(9) . . . . ?
S1_7 O3_3 C41_7 F1_3 -72(9) . . . . ?
F3_7 O3_3 C41_7 S1_3 138.1(14) . . . . ?
O2_7 O3_3 C41_7 S1_3 -21.0(9) . . . . ?
S1_7 O3_3 C41_7 S1_3 -1.1(4) . . . . ?
F3_7 O3_3 C41_7 S1_7 139.1(14) . . . . ?
S1_3 O3_3 C41_7 S1_7 1.1(4) . . . . ?
O2_7 O3_3 C41_7 S1_7 -19.9(10) . . . . ?
C41_3 F2_3 F1_7 C41_7 -8.7(14) . . . . ?
C41_3 C41_7 F1_7 F2_3 9.4(15) . . . . ?
F3_7 C41_7 F1_7 F2_3 -165.7(17) . . . . ?
F2_7 C41_7 F1_7 F2_3 87(2) . . . . ?
F1_3 C41_7 F1_7 F2_3 69.0(16) . . . . ?
S1_3 C41_7 F1_7 F2_3 -60(2) . . . . ?
O3_3 C41_7 F1_7 F2_3 -112.1(14) . . . . ?
S1_7 C41_7 F1_7 F2_3 -38(2) . . . . ?
F3_7 C41_7 F1_7 C41_3 -175(2) . . . . ?
F2_7 C41_7 F1_7 C41_3 77.2(19) . . . . ?
F1_3 C41_7 F1_7 C41_3 59.5(10) . . . . ?
S1_3 C41_7 F1_7 C41_3 -69.2(13) . . . . ?
O3_3 C41_7 F1_7 C41_3 -121.5(15) . . . . ?
S1_7 C41_7 F1_7 C41_3 -47.5(11) . . . . ?
C41_7 C41_3 F1_7 F2_3 -168.8(18) . . . . ?
F1_3 C41_3 F1_7 F2_3 128.0(10) . . . . ?
F3_3 C41_3 F1_7 F2_3 20(2) . . . . ?
O3_7 C41_3 F1_7 F2_3 -57.0(17) . . . . ?
S1_7 C41_3 F1_7 F2_3 -114.4(10) . . . . ?
F2_7 C41_3 F1_7 F2_3 144.6(12) . . . . ?
S1_3 C41_3 F1_7 F2_3 -119.4(9) . . . . ?
F1_3 C41_3 F1_7 C41_7 -63.2(14) . . . . ?
F2_3 C41_3 F1_7 C41_7 168.8(18) . . . . ?
F3_3 C41_3 F1_7 C41_7 -172(2) . . . . ?
O3_7 C41_3 F1_7 C41_7 111.8(18) . . . . ?
S1_7 C41_3 F1_7 C41_7 54.5(14) . . . . ?
F2_7 C41_3 F1_7 C41_7 -46.5(14) . . . . ?
S1_3 C41_3 F1_7 C41_7 49.4(13) . . . . ?
C41_3 F1_3 F2_7 C41_7 -32(3) . . . . ?
C41_7 F1_3 F2_7 C41_3 32(3) . . . . ?
C41_3 C41_7 F2_7 F1_3 28(3) . . . . ?
F1_7 C41_7 F2_7 F1_3 -46(3) . . . . ?
F3_7 C41_7 F2_7 F1_3 -160(3) . . . . ?
S1_3 C41_7 F2_7 F1_3 97(3) . . . . ?
O3_3 C41_7 F2_7 F1_3 169(3) . . . . ?
S1_7 C41_7 F2_7 F1_3 82(3) . . . . ?
F1_7 C41_7 F2_7 C41_3 -73.9(17) . . . . ?
F3_7 C41_7 F2_7 C41_3 172.3(19) . . . . ?
F1_3 C41_7 F2_7 C41_3 -28(3) . . . . ?
S1_3 C41_7 F2_7 C41_3 68.5(16) . . . . ?
O3_3 C41_7 F2_7 C41_3 141(3) . . . . ?
S1_7 C41_7 F2_7 C41_3 53.9(10) . . . . ?
C41_7 C41_3 F2_7 F1_3 -134(4) . . . . ?
F2_3 C41_3 F2_7 F1_3 -60(3) . . . . ?
F3_3 C41_3 F2_7 F1_3 66(3) . . . . ?
O3_7 C41_3 F2_7 F1_3 116(3) . . . . ?
F1_7 C41_3 F2_7 F1_3 -86(3) . . . . ?
S1_7 C41_3 F2_7 F1_3 164(3) . . . . ?
S1_3 C41_3 F2_7 F1_3 -178(3) . . . . ?
F1_3 C41_3 F2_7 C41_7 134(4) . . . . ?
F2_3 C41_3 F2_7 C41_7 74.3(15) . . . . ?
F3_3 C41_3 F2_7 C41_7 -159.5(13) . . . . ?
O3_7 C41_3 F2_7 C41_7 -110.4(18) . . . . ?
F1_7 C41_3 F2_7 C41_7 48.4(14) . . . . ?
S1_7 C41_3 F2_7 C41_7 -62.1(14) . . . . ?
S1_3 C41_3 F2_7 C41_7 -43.6(14) . . . . ?
F1_7 C41_7 F3_7 O3_3 86.8(17) . . . . ?
F2_7 C41_7 F3_7 O3_3 -158.7(17) . . . . ?
F1_3 C41_7 F3_7 O3_3 -168.7(19) . . . . ?
S1_3 C41_7 F3_7 O3_3 -32.1(10) . . . . ?
S1_7 C41_7 F3_7 O3_3 -42.4(14) . . . . ?
S1_3 O3_3 F3_7 C41_7 37.6(12) . . . . ?
O2_7 O3_3 F3_7 C41_7 37(2) . . . . ?
S1_7 O3_3 F3_7 C41_7 34.1(12) . . . . ?
O2_7 S1_3 S1_7 O2_3 -116.6(14) . . . . ?
O1_3 S1_3 S1_7 O2_3 -125.6(7) . . . . ?
O3_3 S1_3 S1_7 O2_3 109(4) . . . . ?
O1_7 S1_3 S1_7 O2_3 -2(2) . . . . ?
C41_7 S1_3 S1_7 O2_3 99.9(10) . . . . ?
C41_3 S1_3 S1_7 O2_3 119.7(10) . . . . ?
O3_7 S1_3 S1_7 O2_3 174(3) . . . . ?
O2_7 S1_3 S1_7 O3_7 70(3) . . . . ?
O1_3 S1_3 S1_7 O3_7 61(3) . . . . ?
O2_3 S1_3 S1_7 O3_7 -174(3) . . . . ?
O3_3 S1_3 S1_7 O3_7 -65(5) . . . . ?
O1_7 S1_3 S1_7 O3_7 -176(3) . . . . ?
C41_7 S1_3 S1_7 O3_7 -74(3) . . . . ?
C41_3 S1_3 S1_7 O3_7 -54(2) . . . . ?
O2_7 S1_3 S1_7 O1_3 9.0(13) . . . . ?
O2_3 S1_3 S1_7 O1_3 125.6(7) . . . . ?
O3_3 S1_3 S1_7 O1_3 -125(3) . . . . ?
O1_7 S1_3 S1_7 O1_3 124(2) . . . . ?
C41_7 S1_3 S1_7 O1_3 -134.5(8) . . . . ?
C41_3 S1_3 S1_7 O1_3 -114.7(8) . . . . ?
O3_7 S1_3 S1_7 O1_3 -61(3) . . . . ?
O2_7 S1_3 S1_7 O1_7 -115(2) . . . . ?
O1_3 S1_3 S1_7 O1_7 -124(2) . . . . ?
O2_3 S1_3 S1_7 O1_7 2(2) . . . . ?
O3_3 S1_3 S1_7 O1_7 111(4) . . . . ?
C41_7 S1_3 S1_7 O1_7 102(2) . . . . ?
C41_3 S1_3 S1_7 O1_7 122(2) . . . . ?
O3_7 S1_3 S1_7 O1_7 176(3) . . . . ?
O1_3 S1_3 S1_7 O2_7 -9.0(13) . . . . ?
O2_3 S1_3 S1_7 O2_7 116.6(14) . . . . ?
O3_3 S1_3 S1_7 O2_7 -134(4) . . . . ?
O1_7 S1_3 S1_7 O2_7 115(2) . . . . ?
C41_7 S1_3 S1_7 O2_7 -143.5(15) . . . . ?
C41_3 S1_3 S1_7 O2_7 -123.7(13) . . . . ?
O3_7 S1_3 S1_7 O2_7 -70(3) . . . . ?
O2_7 S1_3 S1_7 C41_3 123.7(13) . . . . ?
O1_3 S1_3 S1_7 C41_3 114.7(8) . . . . ?
O2_3 S1_3 S1_7 C41_3 -119.7(10) . . . . ?
O3_3 S1_3 S1_7 C41_3 -10(4) . . . . ?
O1_7 S1_3 S1_7 C41_3 -122(2) . . . . ?
C41_7 S1_3 S1_7 C41_3 -19.8(12) . . . . ?
O3_7 S1_3 S1_7 C41_3 54(2) . . . . ?
O2_7 S1_3 S1_7 C41_7 143.5(15) . . . . ?
O1_3 S1_3 S1_7 C41_7 134.5(9) . . . . ?
O2_3 S1_3 S1_7 C41_7 -99.9(10) . . . . ?
O3_3 S1_3 S1_7 C41_7 9(3) . . . . ?
O1_7 S1_3 S1_7 C41_7 -102(2) . . . . ?
C41_3 S1_3 S1_7 C41_7 19.8(12) . . . . ?
O3_7 S1_3 S1_7 C41_7 74(3) . . . . ?
O2_7 S1_3 S1_7 O3_3 134(4) . . . . ?
O1_3 S1_3 S1_7 O3_3 125(3) . . . . ?
O2_3 S1_3 S1_7 O3_3 -109(4) . . . . ?
O1_7 S1_3 S1_7 O3_3 -111(4) . . . . ?
C41_7 S1_3 S1_7 O3_3 -9(3) . . . . ?
C41_3 S1_3 S1_7 O3_3 10(4) . . . . ?
O3_7 S1_3 S1_7 O3_3 65(5) . . . . ?
O2_7 S1_3 S1_7 F3_3 117.2(18) . . . . ?
O1_3 S1_3 S1_7 F3_3 108.2(17) . . . . ?
O2_3 S1_3 S1_7 F3_3 -126.2(19) . . . . ?
O3_3 S1_3 S1_7 F3_3 -17(5) . . . . ?
O1_7 S1_3 S1_7 F3_3 -128(3) . . . . ?
C41_7 S1_3 S1_7 F3_3 -26(2) . . . . ?
C41_3 S1_3 S1_7 F3_3 -6.5(11) . . . . ?
O3_7 S1_3 S1_7 F3_3 48(2) . . . . ?
S1_3 O2_3 S1_7 O3_7 176(2) . . . . ?
S1_3 O2_3 S1_7 O1_3 -74.0(11) . . . . ?
S1_3 O2_3 S1_7 O1_7 -170(13) . . . . ?
S1_3 O2_3 S1_7 O2_7 -42.6(12) . . . . ?
S1_3 O2_3 S1_7 C41_3 98.4(13) . . . . ?
S1_3 O2_3 S1_7 C41_7 61.3(11) . . . . ?
S1_3 O2_3 S1_7 O3_3 11.4(7) . . . . ?
S1_3 O2_3 S1_7 F3_3 143.3(14) . . . . ?
O2_7 O1_3 S1_7 S1_3 -11.8(17) . . . . ?
O2_7 O1_3 S1_7 O2_3 64.8(18) . . . . ?
S1_3 O1_3 S1_7 O2_3 76.6(12) . . . . ?
O2_7 O1_3 S1_7 O3_7 -162.6(18) . . . . ?
S1_3 O1_3 S1_7 O3_7 -150.7(14) . . . . ?
O2_7 O1_3 S1_7 O1_7 78(2) . . . . ?
S1_3 O1_3 S1_7 O1_7 90(2) . . . . ?
S1_3 O1_3 S1_7 O2_7 11.8(17) . . . . ?
O2_7 O1_3 S1_7 C41_3 -107.9(17) . . . . ?
S1_3 O1_3 S1_7 C41_3 -96.1(12) . . . . ?
O2_7 O1_3 S1_7 C41_7 -59.8(19) . . . . ?
S1_3 O1_3 S1_7 C41_7 -48.0(11) . . . . ?
O2_7 O1_3 S1_7 O3_3 -21.8(16) . . . . ?
S1_3 O1_3 S1_7 O3_3 -9.9(7) . . . . ?
O2_7 O1_3 S1_7 F3_3 -150.2(16) . . . . ?
S1_3 O1_3 S1_7 F3_3 -138.3(12) . . . . ?
C41_7 C41_3 S1_7 S1_3 26.4(16) . . . . ?
F1_3 C41_3 S1_7 S1_3 76.1(13) . . . . ?
F2_3 C41_3 S1_7 S1_3 -62.0(14) . . . . ?
F3_3 C41_3 S1_7 S1_3 -173.3(12) . . . . ?
O3_7 C41_3 S1_7 S1_3 -149.3(17) . . . . ?
F1_7 C41_3 S1_7 S1_3 -15.1(15) . . . . ?
F2_7 C41_3 S1_7 S1_3 70.9(14) . . . . ?
C41_7 C41_3 S1_7 O2_3 -63.3(14) . . . . ?
F1_3 C41_3 S1_7 O2_3 -13.6(12) . . . . ?
F2_3 C41_3 S1_7 O2_3 -151.7(8) . . . . ?
F3_3 C41_3 S1_7 O2_3 97.1(9) . . . . ?
O3_7 C41_3 S1_7 O2_3 121.0(14) . . . . ?
F1_7 C41_3 S1_7 O2_3 -104.8(11) . . . . ?
F2_7 C41_3 S1_7 O2_3 -18.8(12) . . . . ?
S1_3 C41_3 S1_7 O2_3 -89.7(14) . . . . ?
C41_7 C41_3 S1_7 O3_7 175.7(16) . . . . ?
F1_3 C41_3 S1_7 O3_7 -134.6(12) . . . . ?
F2_3 C41_3 S1_7 O3_7 87.3(12) . . . . ?
F3_3 C41_3 S1_7 O3_7 -23.9(11) . . . . ?
F1_7 C41_3 S1_7 O3_7 134.2(13) . . . . ?
F2_7 C41_3 S1_7 O3_7 -139.8(13) . . . . ?
S1_3 C41_3 S1_7 O3_7 149.3(17) . . . . ?
C41_7 C41_3 S1_7 O1_3 109.7(14) . . . . ?
F1_3 C41_3 S1_7 O1_3 159.4(7) . . . . ?
F2_3 C41_3 S1_7 O1_3 21.3(12) . . . . ?
F3_3 C41_3 S1_7 O1_3 -89.9(8) . . . . ?
O3_7 C41_3 S1_7 O1_3 -66.0(12) . . . . ?
F1_7 C41_3 S1_7 O1_3 68.2(11) . . . . ?
F2_7 C41_3 S1_7 O1_3 154.2(10) . . . . ?
S1_3 C41_3 S1_7 O1_3 83.3(12) . . . . ?
C41_7 C41_3 S1_7 O1_7 -76(2) . . . . ?
F1_3 C41_3 S1_7 O1_7 -26.3(19) . . . . ?
F2_3 C41_3 S1_7 O1_7 -164.4(17) . . . . ?
F3_3 C41_3 S1_7 O1_7 84.4(18) . . . . ?
O3_7 C41_3 S1_7 O1_7 108(2) . . . . ?
F1_7 C41_3 S1_7 O1_7 -117.5(19) . . . . ?
F2_7 C41_3 S1_7 O1_7 -31.5(19) . . . . ?
S1_3 C41_3 S1_7 O1_7 -102(2) . . . . ?
C41_7 C41_3 S1_7 O2_7 71.6(18) . . . . ?
F1_3 C41_3 S1_7 O2_7 121.2(13) . . . . ?
F2_3 C41_3 S1_7 O2_7 -16.9(17) . . . . ?
F3_3 C41_3 S1_7 O2_7 -128.1(13) . . . . ?
O3_7 C41_3 S1_7 O2_7 -104.2(16) . . . . ?
F1_7 C41_3 S1_7 O2_7 30.0(17) . . . . ?
F2_7 C41_3 S1_7 O2_7 116.0(15) . . . . ?
S1_3 C41_3 S1_7 O2_7 45.1(14) . . . . ?
F1_3 C41_3 S1_7 C41_7 49.6(12) . . . . ?
F2_3 C41_3 S1_7 C41_7 -88.5(13) . . . . ?
F3_3 C41_3 S1_7 C41_7 160.3(14) . . . . ?
O3_7 C41_3 S1_7 C41_7 -175.7(16) . . . . ?
F1_7 C41_3 S1_7 C41_7 -41.6(12) . . . . ?
F2_7 C41_3 S1_7 C41_7 44.4(12) . . . . ?
S1_3 C41_3 S1_7 C41_7 -26.4(16) . . . . ?
C41_7 C41_3 S1_7 O3_3 24.3(12) . . . . ?
F1_3 C41_3 S1_7 O3_3 73.9(7) . . . . ?
F2_3 C41_3 S1_7 O3_3 -64.2(8) . . . . ?
F3_3 C41_3 S1_7 O3_3 -175.4(5) . . . . ?
O3_7 C41_3 S1_7 O3_3 -151.5(11) . . . . ?
F1_7 C41_3 S1_7 O3_3 -17.3(9) . . . . ?
F2_7 C41_3 S1_7 O3_3 68.7(9) . . . . ?
S1_3 C41_3 S1_7 O3_3 -2.2(9) . . . . ?
C41_7 C41_3 S1_7 F3_3 -160.3(14) . . . . ?
F1_3 C41_3 S1_7 F3_3 -110.7(8) . . . . ?
F2_3 C41_3 S1_7 F3_3 111.2(9) . . . . ?
O3_7 C41_3 S1_7 F3_3 23.9(11) . . . . ?
F1_7 C41_3 S1_7 F3_3 158.1(11) . . . . ?
F2_7 C41_3 S1_7 F3_3 -115.9(10) . . . . ?
S1_3 C41_3 S1_7 F3_3 173.3(12) . . . . ?
C41_3 C41_7 S1_7 S1_3 -150.3(17) . . . . ?
F1_7 C41_7 S1_7 S1_3 -94(2) . . . . ?
F3_7 C41_7 S1_7 S1_3 31.9(18) . . . . ?
F2_7 C41_7 S1_7 S1_3 142(2) . . . . ?
F1_3 C41_7 S1_7 S1_3 167.3(18) . . . . ?
O3_3 C41_7 S1_7 S1_3 -2.6(9) . . . . ?
C41_3 C41_7 S1_7 O2_3 129.0(12) . . . . ?
F1_7 C41_7 S1_7 O2_3 -174.5(17) . . . . ?
F3_7 C41_7 S1_7 O2_3 -48.9(18) . . . . ?
F2_7 C41_7 S1_7 O2_3 61.0(17) . . . . ?
F1_3 C41_7 S1_7 O2_3 86.6(13) . . . . ?
S1_3 C41_7 S1_7 O2_3 -80.7(12) . . . . ?
O3_3 C41_7 S1_7 O2_3 -83.3(9) . . . . ?
C41_3 C41_7 S1_7 O3_7 -3.9(15) . . . . ?
F1_7 C41_7 S1_7 O3_7 53(2) . . . . ?
F3_7 C41_7 S1_7 O3_7 178.3(18) . . . . ?
F2_7 C41_7 S1_7 O3_7 -72(2) . . . . ?
F1_3 C41_7 S1_7 O3_7 -46.3(17) . . . . ?
S1_3 C41_7 S1_7 O3_7 146.4(17) . . . . ?
O3_3 C41_7 S1_7 O3_7 143.9(12) . . . . ?
C41_3 C41_7 S1_7 O1_3 -94.6(13) . . . . ?
F1_7 C41_7 S1_7 O1_3 -38(2) . . . . ?
F3_7 C41_7 S1_7 O1_3 87.6(18) . . . . ?
F2_7 C41_7 S1_7 O1_3 -162.6(15) . . . . ?
F1_3 C41_7 S1_7 O1_3 -136.9(12) . . . . ?
S1_3 C41_7 S1_7 O1_3 55.7(12) . . . . ?
O3_3 C41_7 S1_7 O1_3 53.2(12) . . . . ?
C41_3 C41_7 S1_7 O1_7 120(2) . . . . ?
F1_7 C41_7 S1_7 O1_7 177(2) . . . . ?
F3_7 C41_7 S1_7 O1_7 -58(2) . . . . ?
F2_7 C41_7 S1_7 O1_7 52(3) . . . . ?
F1_3 C41_7 S1_7 O1_7 78(2) . . . . ?
S1_3 C41_7 S1_7 O1_7 -90(2) . . . . ?
O3_3 C41_7 S1_7 O1_7 -92.1(19) . . . . ?
C41_3 C41_7 S1_7 O2_7 -124.0(14) . . . . ?
F1_7 C41_7 S1_7 O2_7 -67(2) . . . . ?
F3_7 C41_7 S1_7 O2_7 58(2) . . . . ?
F2_7 C41_7 S1_7 O2_7 168.0(18) . . . . ?
F1_3 C41_7 S1_7 O2_7 -166.3(15) . . . . ?
S1_3 C41_7 S1_7 O2_7 26.3(12) . . . . ?
O3_3 C41_7 S1_7 O2_7 23.8(12) . . . . ?
F1_7 C41_7 S1_7 C41_3 56.5(15) . . . . ?
F3_7 C41_7 S1_7 C41_3 -178(2) . . . . ?
F2_7 C41_7 S1_7 C41_3 -68.0(16) . . . . ?
F1_3 C41_7 S1_7 C41_3 -42.4(9) . . . . ?
S1_3 C41_7 S1_7 C41_3 150.3(17) . . . . ?
O3_3 C41_7 S1_7 C41_3 147.7(15) . . . . ?
C41_3 C41_7 S1_7 O3_3 -147.7(15) . . . . ?
F1_7 C41_7 S1_7 O3_3 -91.2(18) . . . . ?
F3_7 C41_7 S1_7 O3_3 34.4(13) . . . . ?
F2_7 C41_7 S1_7 O3_3 144(2) . . . . ?
F1_3 C41_7 S1_7 O3_3 169.9(18) . . . . ?
S1_3 C41_7 S1_7 O3_3 2.6(10) . . . . ?
C41_3 C41_7 S1_7 F3_3 12.5(9) . . . . ?
F1_7 C41_7 S1_7 F3_3 69.0(17) . . . . ?
F3_7 C41_7 S1_7 F3_3 -165.3(17) . . . . ?
F2_7 C41_7 S1_7 F3_3 -55.5(16) . . . . ?
F1_3 C41_7 S1_7 F3_3 -29.9(11) . . . . ?
S1_3 C41_7 S1_7 F3_3 162.8(13) . . . . ?
O3_3 C41_7 S1_7 F3_3 160.2(8) . . . . ?
O2_3 S1_7 O1_7 S1_3 10(13) . . . . ?
O3_7 S1_7 O1_7 S1_3 177(2) . . . . ?
O1_3 S1_7 O1_7 S1_3 -81.4(16) . . . . ?
O2_7 S1_7 O1_7 S1_3 -45.5(13) . . . . ?
C41_3 S1_7 O1_7 S1_3 104.8(16) . . . . ?
C41_7 S1_7 O1_7 S1_3 62.8(12) . . . . ?
O3_3 S1_7 O1_7 S1_3 11.5(8) . . . . ?
F3_3 S1_7 O1_7 S1_3 146.6(15) . . . . ?
O2_7 S1_3 O1_7 S1_7 97(2) . . . . ?
O1_3 S1_3 O1_7 S1_7 59.1(17) . . . . ?
O2_3 S1_3 O1_7 S1_7 -167(16) . . . . ?
O3_3 S1_3 O1_7 S1_7 -160.7(13) . . . . ?
C41_7 S1_3 O1_7 S1_7 -91.7(15) . . . . ?
C41_3 S1_3 O1_7 S1_7 -48.8(14) . . . . ?
O3_7 S1_3 O1_7 S1_7 -1.7(14) . . . . ?
S1_7 O1_3 O2_7 S1_3 6.3(9) . . . . ?
S1_3 O1_3 O2_7 S1_7 -6.3(9) . . . . ?
S1_7 O1_3 O2_7 O3_3 42(3) . . . . ?
S1_3 O1_3 O2_7 O3_3 35.6(19) . . . . ?
S1_7 S1_3 O2_7 O1_3 -15(2) . . . . ?
O2_3 S1_3 O2_7 O1_3 -92.6(18) . . . . ?
O3_3 S1_3 O2_7 O1_3 152.6(17) . . . . ?
O1_7 S1_3 O2_7 O1_3 -83(2) . . . . ?
C41_7 S1_3 O2_7 O1_3 109(2) . . . . ?
C41_3 S1_3 O2_7 O1_3 53(2) . . . . ?
O3_7 S1_3 O2_7 O1_3 7.5(19) . . . . ?
O1_3 S1_3 O2_7 S1_7 15(2) . . . . ?
O2_3 S1_3 O2_7 S1_7 -77.6(13) . . . . ?
O3_3 S1_3 O2_7 S1_7 167.6(11) . . . . ?
O1_7 S1_3 O2_7 S1_7 -68.1(18) . . . . ?
C41_7 S1_3 O2_7 S1_7 124(2) . . . . ?
C41_3 S1_3 O2_7 S1_7 67.6(14) . . . . ?
O3_7 S1_3 O2_7 S1_7 22.5(12) . . . . ?
S1_7 S1_3 O2_7 O3_3 -167.6(11) . . . . ?
O1_3 S1_3 O2_7 O3_3 -152.6(17) . . . . ?
O2_3 S1_3 O2_7 O3_3 114.8(8) . . . . ?
O1_7 S1_3 O2_7 O3_3 124.3(16) . . . . ?
C41_7 S1_3 O2_7 O3_3 -43.2(17) . . . . ?
C41_3 S1_3 O2_7 O3_3 -100.0(10) . . . . ?
O3_7 S1_3 O2_7 O3_3 -145.1(6) . . . . ?
S1_3 S1_7 O2_7 O1_3 164(2) . . . . ?
O2_3 S1_7 O2_7 O1_3 -128.7(14) . . . . ?
O3_7 S1_7 O2_7 O1_3 19(2) . . . . ?
O1_7 S1_7 O2_7 O1_3 -119(2) . . . . ?
C41_3 S1_7 O2_7 O1_3 90.8(16) . . . . ?
C41_7 S1_7 O2_7 O1_3 131.4(15) . . . . ?
O3_3 S1_7 O2_7 O1_3 153.4(19) . . . . ?
F3_3 S1_7 O2_7 O1_3 44(2) . . . . ?
O2_3 S1_7 O2_7 S1_3 67.4(14) . . . . ?
O3_7 S1_7 O2_7 S1_3 -144.7(18) . . . . ?
O1_3 S1_7 O2_7 S1_3 -164(2) . . . . ?
O1_7 S1_7 O2_7 S1_3 77(2) . . . . ?
C41_3 S1_7 O2_7 S1_3 -73.1(15) . . . . ?
C41_7 S1_7 O2_7 S1_3 -32.5(14) . . . . ?
O3_3 S1_7 O2_7 S1_3 -10.5(10) . . . . ?
F3_3 S1_7 O2_7 S1_3 -120.3(18) . . . . ?
S1_3 S1_7 O2_7 O3_3 10.5(10) . . . . ?
O2_3 S1_7 O2_7 O3_3 77.9(10) . . . . ?
O3_7 S1_7 O2_7 O3_3 -134.2(12) . . . . ?
O1_3 S1_7 O2_7 O3_3 -153.4(19) . . . . ?
O1_7 S1_7 O2_7 O3_3 87.3(17) . . . . ?
C41_3 S1_7 O2_7 O3_3 -62.6(13) . . . . ?
C41_7 S1_7 O2_7 O3_3 -22.0(11) . . . . ?
F3_3 S1_7 O2_7 O3_3 -109.8(13) . . . . ?
F3_7 O3_3 O2_7 O1_3 -43(4) . . . . ?
S1_3 O3_3 O2_7 O1_3 -44(2) . . . . ?
C41_7 O3_3 O2_7 O1_3 -15(3) . . . . ?
S1_7 O3_3 O2_7 O1_3 -39(3) . . . . ?
F3_7 O3_3 O2_7 S1_3 1(2) . . . . ?
C41_7 O3_3 O2_7 S1_3 29.1(12) . . . . ?
S1_7 O3_3 O2_7 S1_3 5.0(5) . . . . ?
F3_7 O3_3 O2_7 S1_7 -4(2) . . . . ?
S1_3 O3_3 O2_7 S1_7 -5.0(5) . . . . ?
C41_7 O3_3 O2_7 S1_7 24.1(12) . . . . ?
C41_3 F3_3 O3_7 S1_7 -34.8(13) . . . . ?
S1_7 F3_3 O3_7 C41_3 34.8(13) . . . . ?
C41_3 F3_3 O3_7 S1_3 -23.7(10) . . . . ?
S1_7 F3_3 O3_7 S1_3 11.1(5) . . . . ?
S1_3 S1_7 O3_7 F3_3 96(3) . . . . ?
O2_3 S1_7 O3_7 F3_3 -76(2) . . . . ?
O1_3 S1_7 O3_7 F3_3 155.7(16) . . . . ?
O1_7 S1_7 O3_7 F3_3 -79(3) . . . . ?
O2_7 S1_7 O3_7 F3_3 145.0(16) . . . . ?
C41_3 S1_7 O3_7 F3_3 31.6(12) . . . . ?
C41_7 S1_7 O3_7 F3_3 34.6(19) . . . . ?
O3_3 S1_7 O3_7 F3_3 79(2) . . . . ?
S1_3 S1_7 O3_7 C41_3 64(3) . . . . ?
O2_3 S1_7 O3_7 C41_3 -107.8(14) . . . . ?
O1_3 S1_7 O3_7 C41_3 124.1(8) . . . . ?
O1_7 S1_7 O3_7 C41_3 -111(2) . . . . ?
O2_7 S1_7 O3_7 C41_3 113.4(13) . . . . ?
C41_7 S1_7 O3_7 C41_3 3.0(11) . . . . ?
O3_3 S1_7 O3_7 C41_3 47.3(17) . . . . ?
F3_3 S1_7 O3_7 C41_3 -31.6(12) . . . . ?
O2_3 S1_7 O3_7 S1_3 -172(4) . . . . ?
O1_3 S1_7 O3_7 S1_3 60(3) . . . . ?
O1_7 S1_7 O3_7 S1_3 -175(4) . . . . ?
O2_7 S1_7 O3_7 S1_3 49(2) . . . . ?
C41_3 S1_7 O3_7 S1_3 -64(3) . . . . ?
C41_7 S1_7 O3_7 S1_3 -61(3) . . . . ?
O3_3 S1_7 O3_7 S1_3 -17.0(16) . . . . ?
F3_3 S1_7 O3_7 S1_3 -96(3) . . . . ?
C41_7 C41_3 O3_7 F3_3 -150.1(18) . . . . ?
F1_3 C41_3 O3_7 F3_3 -53.9(16) . . . . ?
F2_3 C41_3 O3_7 F3_3 97.6(10) . . . . ?
F1_7 C41_3 O3_7 F3_3 134.1(15) . . . . ?
S1_7 C41_3 O3_7 F3_3 -144.6(14) . . . . ?
F2_7 C41_3 O3_7 F3_3 -78.1(16) . . . . ?
S1_3 C41_3 O3_7 F3_3 -155.1(11) . . . . ?
C41_7 C41_3 O3_7 S1_7 -5(2) . . . . ?
F1_3 C41_3 O3_7 S1_7 90.7(15) . . . . ?
F2_3 C41_3 O3_7 S1_7 -117.8(8) . . . . ?
F3_3 C41_3 O3_7 S1_7 144.6(14) . . . . ?
F1_7 C41_3 O3_7 S1_7 -81.3(16) . . . . ?
F2_7 C41_3 O3_7 S1_7 66.5(17) . . . . ?
S1_3 C41_3 O3_7 S1_7 -10.5(6) . . . . ?
C41_7 C41_3 O3_7 S1_3 5.1(18) . . . . ?
F1_3 C41_3 O3_7 S1_3 101.2(13) . . . . ?
F2_3 C41_3 O3_7 S1_3 -107.3(6) . . . . ?
F3_3 C41_3 O3_7 S1_3 155.1(11) . . . . ?
F1_7 C41_3 O3_7 S1_3 -70.8(14) . . . . ?
S1_7 C41_3 O3_7 S1_3 10.5(6) . . . . ?
F2_7 C41_3 O3_7 S1_3 77.0(15) . . . . ?
Cl3_4 C42_4 Cl1_4 C42_8 81(21) . . . . ?
Cl1_8 C42_4 Cl1_4 C42_8 23(21) . . . . ?
Cl2_4 C42_4 Cl1_4 C42_8 -43(21) . . . . ?
Cl3_8 C42_4 Cl1_4 C42_8 88(21) . . . . ?
Cl2_8 C42_4 Cl1_4 C42_8 -26(20) . . . . ?
Cl3_4 C42_4 Cl2_4 Cl2_8 -23(2) . . . . ?
Cl1_8 C42_4 Cl2_4 Cl2_8 92(2) . . . . ?
Cl1_4 C42_4 Cl2_4 Cl2_8 100(2) . . . . ?
Cl3_8 C42_4 Cl2_4 Cl2_8 -27(3) . . . . ?
Cl3_4 C42_4 Cl2_4 C42_8 -31(31) . . . . ?
Cl1_8 C42_4 Cl2_4 C42_8 84(31) . . . . ?
Cl1_4 C42_4 Cl2_4 C42_8 92(31) . . . . ?
Cl3_8 C42_4 Cl2_4 C42_8 -35(31) . . . . ?
Cl2_8 C42_4 Cl2_4 C42_8 -8(31) . . . . ?
Cl1_8 C42_4 Cl3_4 C42_8 -96(22) . . . . ?
Cl2_4 C42_4 Cl3_4 C42_8 20(22) . . . . ?
Cl1_4 C42_4 Cl3_4 C42_8 -103(22) . . . . ?
Cl3_8 C42_4 Cl3_4 C42_8 171(29) . . . . ?
Cl2_8 C42_4 Cl3_4 C42_8 14(22) . . . . ?
Cl2_8 Cl2_4 C42_8 Cl3_4 -26(4) . . . . ?
C42_4 Cl2_4 C42_8 Cl3_4 147(33) . . . . ?
Cl2_8 Cl2_4 C42_8 Cl3_8 -30(5) . . . . ?
C42_4 Cl2_4 C42_8 Cl3_8 142(34) . . . . ?
C42_4 Cl2_4 C42_8 Cl2_8 172(30) . . . . ?
Cl2_8 Cl2_4 C42_8 Cl1_8 96(3) . . . . ?
C42_4 Cl2_4 C42_8 Cl1_8 -91(31) . . . . ?
Cl2_8 Cl2_4 C42_8 Cl1_4 105(3) . . . . ?
C42_4 Cl2_4 C42_8 Cl1_4 -83(30) . . . . ?
C42_4 Cl3_4 C42_8 Cl2_4 -157(25) . . . . ?
C42_4 Cl3_4 C42_8 Cl3_8 -10(29) . . . . ?
C42_4 Cl3_4 C42_8 Cl2_8 -165(24) . . . . ?
C42_4 Cl3_4 C42_8 Cl1_8 78(21) . . . . ?
C42_4 Cl3_4 C42_8 Cl1_4 71(21) . . . . ?
C42_4 Cl1_4 C42_8 Cl2_4 133(23) . . . . ?
C42_4 Cl1_4 C42_8 Cl3_4 -93(20) . . . . ?
C42_4 Cl1_4 C42_8 Cl3_8 -85(20) . . . . ?
C42_4 Cl1_4 C42_8 Cl2_8 151(23) . . . . ?
C42_4 Cl1_4 C42_8 Cl1_8 -157(22) . . . . ?
Cl3_4 C42_4 Cl1_8 C42_8 78(20) . . . . ?
Cl2_4 C42_4 Cl1_8 C42_8 -41(20) . . . . ?
Cl1_4 C42_4 Cl1_8 C42_8 -158(21) . . . . ?
Cl3_8 C42_4 Cl1_8 C42_8 85(21) . . . . ?
Cl2_8 C42_4 Cl1_8 C42_8 -24(20) . . . . ?
Cl2_4 C42_8 Cl1_8 C42_4 135(22) . . . . ?
Cl3_4 C42_8 Cl1_8 C42_4 -96(20) . . . . ?
Cl3_8 C42_8 Cl1_8 C42_4 -89(20) . . . . ?
Cl2_8 C42_8 Cl1_8 C42_4 153(22) . . . . ?
Cl1_4 C42_8 Cl1_8 C42_4 22(21) . . . . ?
C42_4 Cl2_4 Cl2_8 C42_8 -0.4(18) . . . . ?
C42_8 Cl2_4 Cl2_8 C42_4 0.4(18) . . . . ?
Cl3_4 C42_8 Cl2_8 Cl2_4 157(3) . . . . ?
Cl3_8 C42_8 Cl2_8 Cl2_4 154(4) . . . . ?
Cl1_8 C42_8 Cl2_8 Cl2_4 -90(3) . . . . ?
Cl1_4 C42_8 Cl2_8 Cl2_4 -83(3) . . . . ?
Cl2_4 C42_8 Cl2_8 C42_4 -12(47) . . . . ?
Cl3_4 C42_8 Cl2_8 C42_4 145(50) . . . . ?
Cl3_8 C42_8 Cl2_8 C42_4 142(50) . . . . ?
Cl1_8 C42_8 Cl2_8 C42_4 -102(49) . . . . ?
Cl1_4 C42_8 Cl2_8 C42_4 -95(48) . . . . ?
Cl2_4 C42_8 Cl3_8 C42_4 -155(25) . . . . ?
Cl3_4 C42_8 Cl3_8 C42_4 171(28) . . . . ?
Cl2_8 C42_8 Cl3_8 C42_4 -164(24) . . . . ?
Cl1_8 C42_8 Cl3_8 C42_4 76(21) . . . . ?
Cl1_4 C42_8 Cl3_8 C42_4 68(20) . . . . ?
Cl3_4 C42_4 Cl3_8 C42_8 -9(28) . . . . ?
Cl1_8 C42_4 Cl3_8 C42_8 -98(22) . . . . ?
Cl2_4 C42_4 Cl3_8 C42_8 22(21) . . . . ?
Cl1_4 C42_4 Cl3_8 C42_8 -106(22) . . . . ?
Cl2_8 C42_4 Cl3_8 C42_8 14(21) . . . . ?
C9_2 N1_2 C1_2 C6_2 179.9(4) . . . . ?
C2_2 N1_2 C1_2 C6_2 -1.6(6) . . . . ?
C9_2 N1_2 C1_2 B1_2 9.8(7) . . . . ?
C2_2 N1_2 C1_2 B1_2 -171.7(4) . . . . ?
C21_2 B1_2 C1_2 N1_2 -160.8(5) . . . . ?
C21_2 B1_2 C1_2 C6_2 31.9(10) . . . . ?
C1_2 N1_2 C2_2 C3_2 134.1(5) . . . . ?
C9_2 N1_2 C2_2 C3_2 -47.4(6) . . . . ?
C1_2 N1_2 C2_2 C5_2 16.2(5) . . . . ?
C9_2 N1_2 C2_2 C5_2 -165.3(4) . . . . ?
C1_2 N1_2 C2_2 C4_2 -104.6(5) . . . . ?
C9_2 N1_2 C2_2 C4_2 74.0(5) . . . . ?
C3_2 C2_2 C5_2 C6_2 -142.4(4) . . . . ?
C4_2 C2_2 C5_2 C6_2 94.1(5) . . . . ?
N1_2 C2_2 C5_2 C6_2 -23.5(5) . . . . ?
C2_2 C5_2 C6_2 C1_2 23.8(5) . . . . ?
C2_2 C5_2 C6_2 C7_2 -94.3(5) . . . . ?
C2_2 C5_2 C6_2 C8_2 142.7(4) . . . . ?
N1_2 C1_2 C6_2 C5_2 -13.9(5) . . . . ?
B1_2 C1_2 C6_2 C5_2 154.4(5) . . . . ?
N1_2 C1_2 C6_2 C7_2 104.2(5) . . . . ?
B1_2 C1_2 C6_2 C7_2 -87.5(6) . . . . ?
N1_2 C1_2 C6_2 C8_2 -133.0(5) . . . . ?
B1_2 C1_2 C6_2 C8_2 35.3(7) . . . . ?
C1_2 N1_2 C9_2 C10_2 86.9(6) . . . . ?
C2_2 N1_2 C9_2 C10_2 -91.5(5) . . . . ?
C1_2 N1_2 C9_2 C17_2 -93.7(6) . . . . ?
C2_2 N1_2 C9_2 C17_2 87.9(5) . . . . ?
C17_2 C9_2 C10_2 C14_2 -4.7(7) . . . . ?
N1_2 C9_2 C10_2 C14_2 174.6(4) . . . . ?
C17_2 C9_2 C10_2 C11_2 171.3(5) . . . . ?
N1_2 C9_2 C10_2 C11_2 -9.3(7) . . . . ?
C14_2 C10_2 C11_2 C12_2 63.2(6) . . . . ?
C9_2 C10_2 C11_2 C12_2 -112.9(6) . . . . ?
C14_2 C10_2 C11_2 C13_2 -58.9(6) . . . . ?
C9_2 C10_2 C11_2 C13_2 125.0(5) . . . . ?
C9_2 C10_2 C14_2 C15_2 1.0(7) . . . . ?
C11_2 C10_2 C14_2 C15_2 -175.3(5) . . . . ?
C10_2 C14_2 C15_2 C16_2 2.7(8) . . . . ?
C14_2 C15_2 C16_2 C17_2 -2.8(8) . . . . ?
C15_2 C16_2 C17_2 C9_2 -0.7(7) . . . . ?
C15_2 C16_2 C17_2 C18_2 177.0(5) . . . . ?
C10_2 C9_2 C17_2 C16_2 4.6(7) . . . . ?
N1_2 C9_2 C17_2 C16_2 -174.8(4) . . . . ?
C10_2 C9_2 C17_2 C18_2 -173.0(5) . . . . ?
N1_2 C9_2 C17_2 C18_2 7.7(7) . . . . ?
C16_2 C17_2 C18_2 C19_2 56.1(6) . . . . ?
C9_2 C17_2 C18_2 C19_2 -126.4(5) . . . . ?
C16_2 C17_2 C18_2 C20_2 -65.3(6) . . . . ?
C9_2 C17_2 C18_2 C20_2 112.3(5) . . . . ?
C29_2 N2_2 C21_2 C26_2 179.6(4) . . . . ?
C22_2 N2_2 C21_2 C26_2 -2.3(6) . . . . ?
C29_2 N2_2 C21_2 B1_2 10.8(7) . . . . ?
C22_2 N2_2 C21_2 B1_2 -171.1(4) . . . . ?
C1_2 B1_2 C21_2 N2_2 -157.1(5) . . . . ?
C1_2 B1_2 C21_2 C26_2 37.0(9) . . . . ?
C21_2 N2_2 C22_2 C24_2 -104.0(5) . . . . ?
C29_2 N2_2 C22_2 C24_2 74.3(5) . . . . ?
C21_2 N2_2 C22_2 C25_2 18.1(5) . . . . ?
C29_2 N2_2 C22_2 C25_2 -163.7(4) . . . . ?
C21_2 N2_2 C22_2 C23_2 135.4(5) . . . . ?
C29_2 N2_2 C22_2 C23_2 -46.4(6) . . . . ?
C24_2 C22_2 C25_2 C26_2 92.7(5) . . . . ?
C23_2 C22_2 C25_2 C26_2 -143.7(4) . . . . ?
N2_2 C22_2 C25_2 C26_2 -25.8(5) . . . . ?
N2_2 C21_2 C26_2 C28_2 103.6(5) . . . . ?
B1_2 C21_2 C26_2 C28_2 -89.6(6) . . . . ?
N2_2 C21_2 C26_2 C27_2 -132.6(4) . . . . ?
B1_2 C21_2 C26_2 C27_2 34.3(7) . . . . ?
N2_2 C21_2 C26_2 C25_2 -14.4(5) . . . . ?
B1_2 C21_2 C26_2 C25_2 152.5(5) . . . . ?
C22_2 C25_2 C26_2 C21_2 25.5(5) . . . . ?
C22_2 C25_2 C26_2 C28_2 -93.5(5) . . . . ?
C22_2 C25_2 C26_2 C27_2 143.2(4) . . . . ?
C21_2 N2_2 C29_2 C37_2 86.3(6) . . . . ?
C22_2 N2_2 C29_2 C37_2 -91.7(5) . . . . ?
C21_2 N2_2 C29_2 C30_2 -95.7(6) . . . . ?
C22_2 N2_2 C29_2 C30_2 86.2(6) . . . . ?
C37_2 C29_2 C30_2 C34_2 3.1(7) . . . . ?
N2_2 C29_2 C30_2 C34_2 -174.8(4) . . . . ?
C37_2 C29_2 C30_2 C31_2 -171.7(4) . . . . ?
N2_2 C29_2 C30_2 C31_2 10.4(7) . . . . ?
C34_2 C30_2 C31_2 C32_2 -65.4(6) . . . . ?
C29_2 C30_2 C31_2 C32_2 109.4(5) . . . . ?
C34_2 C30_2 C31_2 C33_2 56.6(6) . . . . ?
C29_2 C30_2 C31_2 C33_2 -128.6(5) . . . . ?
C29_2 C30_2 C34_2 C35_2 -0.8(7) . . . . ?
C31_2 C30_2 C34_2 C35_2 174.5(4) . . . . ?
C30_2 C34_2 C35_2 C36_2 -2.3(7) . . . . ?
C34_2 C35_2 C36_2 C37_2 3.2(7) . . . . ?
C30_2 C29_2 C37_2 C36_2 -2.3(7) . . . . ?
N2_2 C29_2 C37_2 C36_2 175.6(4) . . . . ?
C30_2 C29_2 C37_2 C38_2 172.3(5) . . . . ?
N2_2 C29_2 C37_2 C38_2 -9.8(7) . . . . ?
C35_2 C36_2 C37_2 C29_2 -0.9(7) . . . . ?
C35_2 C36_2 C37_2 C38_2 -175.9(4) . . . . ?
C29_2 C37_2 C38_2 C39_2 -112.4(5) . . . . ?
C36_2 C37_2 C38_2 C39_2 62.1(6) . . . . ?
C29_2 C37_2 C38_2 C40_2 125.4(5) . . . . ?
C36_2 C37_2 C38_2 C40_2 -60.0(6) . . . . ?
F2_5 C41_5 S1_5 O2_5 179.9(4) . . . . ?
F3_5 C41_5 S1_5 O2_5 60.4(4) . . . . ?
F1_5 C41_5 S1_5 O2_5 -59.4(4) . . . . ?
F2_5 C41_5 S1_5 O3_5 58.9(4) . . . . ?
F3_5 C41_5 S1_5 O3_5 -60.6(4) . . . . ?
F1_5 C41_5 S1_5 O3_5 179.7(3) . . . . ?
F2_5 C41_5 S1_5 O1_5 -60.6(4) . . . . ?
F3_5 C41_5 S1_5 O1_5 179.9(3) . . . . ?
F1_5 C41_5 S1_5 O1_5 60.2(4) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1956851'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_test_a              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
RESPONSE: Potential disorder in THF residue which was not modelled
;
_vrf_PLAT906_test_a              
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.555 Check
RESPONSE: The crystal was a very thin plate with very anisotropic dimension, hence probably the large K value 
;
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 B K N2 O3'
_chemical_formula_sum            'C52 H88 B K N2 O3'
_chemical_formula_weight         839.15

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'
K K 0.2009 0.2494 '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                   10.337(2)
_cell_length_b                   12.573(3)
_cell_length_c                   20.686(6)
_cell_angle_alpha                106.736(9)
_cell_angle_beta                 90.380(17)
_cell_angle_gamma                97.258(10)
_cell_volume                     2551.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0590
-1.00 0.00 0.00 0.0930
1.00 0.00 -1.00 0.0410
0.00 1.00 0.00 0.0330
0.00 -1.00 0.00 0.0400
2.00 0.00 1.00 0.0250
-1.00 1.00 2.00 0.1260
1.00 -1.00 -2.00 0.0490
0.00 -1.00 2.00 0.1340
0.00 1.00 -2.00 0.0490

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            55956
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10054
_reflns_number_gt                8060
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. 

The boron-bound hydrogen was detected in the Fourier difference map and freely refined.
Two of the potassium-bound THF resiudes were modelled as twofold disordered in a 63:37 ratio.
The displacement parameters of the atoms of these residues were restrained using SIMU 0.003.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+1.1199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10054
_refine_ls_number_parameters     643
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.033
_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
K1 K 0.34658(3) 0.55701(3) 0.71329(2) 0.02256(9) Uani 1 1 d . . . . .
N1 N 0.23876(12) 0.20571(10) 0.62145(6) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.16613(14) 0.21453(12) 0.68266(7) 0.0159(3) Uani 1 1 d . . . . .
B1 B 0.19682(16) 0.30383(14) 0.74535(8) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.2868(16) 0.3705(14) 0.7485(8) 0.022(4) Uiso 1 1 d . . . . .
N2 N 0.20096(12) 0.31894(10) 0.87439(6) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.06555(15) 0.10752(12) 0.66683(7) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.08785(15) 0.04426(13) 0.59259(8) 0.0224(3) Uani 1 1 d . . . . .
H3A H 0.080710 -0.037340 0.586486 0.027 Uiso 1 1 calc R U . . .
H3AB H 0.021913 0.057723 0.561947 0.027 Uiso 1 1 calc R U . . .
C6 C 0.08907(16) 0.03437(13) 0.71304(8) 0.0245(3) Uani 1 1 d . . . . .
H6A H 0.021501 -0.030964 0.702868 0.037 Uiso 1 1 calc R U . . .
H6B H 0.085567 0.078340 0.760397 0.037 Uiso 1 1 calc R U . . .
H6C H 0.175102 0.009230 0.705203 0.037 Uiso 1 1 calc R U . . .
C5 C -0.07740(15) 0.13094(13) 0.67340(8) 0.0230(3) Uani 1 1 d . . . . .
H5A H -0.094430 0.179808 0.645863 0.034 Uiso 1 1 calc R U . . .
H5B H -0.092666 0.167834 0.720806 0.034 Uiso 1 1 calc R U . . .
H5C H -0.135951 0.060059 0.657690 0.034 Uiso 1 1 calc R U . . .
C4 C 0.22570(15) 0.08927(13) 0.57696(7) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.32843(16) 0.02288(14) 0.59588(8) 0.0269(4) Uani 1 1 d . . . . .
H7A H 0.302509 -0.057465 0.574526 0.040 Uiso 1 1 calc R U . . .
H7B H 0.334453 0.037857 0.645067 0.040 Uiso 1 1 calc R U . . .
H7C H 0.413539 0.046112 0.580059 0.040 Uiso 1 1 calc R U . . .
C9 C 0.28268(14) 0.30029(12) 0.59989(7) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.23730(16) 0.08286(14) 0.50270(8) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.226266 0.004152 0.475362 0.040 Uiso 1 1 calc R U . . .
H8B H 0.323541 0.119341 0.495901 0.040 Uiso 1 1 calc R U . . .
H8C H 0.169568 0.120962 0.488995 0.040 Uiso 1 1 calc R U . . .
C10 C 0.41839(15) 0.33917(13) 0.60331(7) 0.0214(3) Uani 1 1 d . . . . .
C11 C 0.46167(16) 0.43062(14) 0.57968(8) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.552676 0.454932 0.580641 0.032 Uiso 1 1 calc R U . . .
C13 C 0.24270(16) 0.44979(14) 0.55243(8) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.183263 0.488680 0.535915 0.029 Uiso 1 1 calc R U . . .
C12 C 0.37550(17) 0.48636(14) 0.55502(8) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.406761 0.549121 0.539966 0.033 Uiso 1 1 calc R U . . .
C14 C 0.19454(15) 0.35703(13) 0.57358(7) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.51786(15) 0.28485(14) 0.63281(8) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.468980 0.225971 0.650446 0.032 Uiso 1 1 calc R U . . .
C16 C 0.60656(17) 0.22702(17) 0.57827(10) 0.0390(5) Uani 1 1 d . . . . .
H16A H 0.552991 0.172058 0.541381 0.059 Uiso 1 1 calc R U . . .
H16B H 0.666334 0.188870 0.597894 0.059 Uiso 1 1 calc R U . . .
H16C H 0.657030 0.283169 0.560679 0.059 Uiso 1 1 calc R U . . .
C17 C 0.59947(17) 0.36936(16) 0.69204(9) 0.0334(4) Uani 1 1 d . . . . .
H17A H 0.664120 0.331819 0.708804 0.050 Uiso 1 1 calc R U . . .
H17B H 0.542111 0.399613 0.728411 0.050 Uiso 1 1 calc R U . . .
H17C H 0.644338 0.430629 0.676763 0.050 Uiso 1 1 calc R U . . .
C19 C -0.00310(18) 0.29563(15) 0.49192(9) 0.0310(4) Uani 1 1 d . . . . .
H19A H 0.049113 0.245259 0.460941 0.046 Uiso 1 1 calc R U . . .
H19B H 0.002842 0.366878 0.480988 0.046 Uiso 1 1 calc R U . . .
H19C H -0.094433 0.261074 0.487276 0.046 Uiso 1 1 calc R U . . .
C18 C 0.04881(15) 0.31704(13) 0.56482(8) 0.0216(3) Uani 1 1 d . . . . .
H18 H 0.033266 0.244455 0.576142 0.026 Uiso 1 1 calc R U . . .
C20 C -0.02889(16) 0.39965(15) 0.61272(9) 0.0296(4) Uani 1 1 d . . . . .
H20A H -0.017343 0.471086 0.601879 0.044 Uiso 1 1 calc R U . . .
H20B H 0.002471 0.411806 0.659430 0.044 Uiso 1 1 calc R U . . .
H20C H -0.121638 0.369055 0.607571 0.044 Uiso 1 1 calc R U . . .
C21 C 0.11814(14) 0.31943(12) 0.81424(7) 0.0159(3) Uani 1 1 d . . . . .
H21 H 0.047396 0.254369 0.806031 0.019 Uiso 1 1 calc R U . . .
C22 C 0.05109(15) 0.42996(12) 0.84033(7) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.08553(15) 0.47117(13) 0.91675(7) 0.0212(3) Uani 1 1 d . . . . .
H23A H 0.096903 0.554085 0.932964 0.025 Uiso 1 1 calc R U . . .
H23B H 0.015191 0.441919 0.941819 0.025 Uiso 1 1 calc R U . . .
C25 C 0.09999(16) 0.52331(13) 0.80868(8) 0.0231(3) Uani 1 1 d . . . . .
H25A H 0.049406 0.585974 0.824799 0.028 Uiso 1 1 calc R U . . .
H25B H 0.089268 0.494235 0.759354 0.028 Uiso 1 1 calc R U . . .
H25C H 0.192485 0.549283 0.821682 0.028 Uiso 1 1 calc R U . . .
C26 C -0.09632(15) 0.40354(14) 0.82486(8) 0.0260(4) Uani 1 1 d . . . . .
H26A H -0.113711 0.376449 0.775826 0.039 Uiso 1 1 calc R U . . .
H26B H -0.137036 0.471563 0.843499 0.039 Uiso 1 1 calc R U . . .
H26C H -0.132653 0.345688 0.845347 0.039 Uiso 1 1 calc R U . . .
C27 C 0.33416(16) 0.50507(13) 0.91664(8) 0.0249(3) Uani 1 1 d . . . . .
H27A H 0.339595 0.498750 0.868428 0.037 Uiso 1 1 calc R U . . .
H27B H 0.413111 0.482998 0.932707 0.037 Uiso 1 1 calc R U . . .
H27C H 0.326438 0.582773 0.941946 0.037 Uiso 1 1 calc R U . . .
C28 C 0.22791(17) 0.41692(14) 0.99892(8) 0.0264(4) Uani 1 1 d . . . . .
H28A H 0.151231 0.370007 1.008080 0.040 Uiso 1 1 calc R U . . .
H28B H 0.235500 0.491561 1.031681 0.040 Uiso 1 1 calc R U . . .
H28C H 0.306494 0.382588 1.002805 0.040 Uiso 1 1 calc R U . . .
C29 C 0.21331(15) 0.21680(12) 0.88928(7) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.10896(15) 0.15378(13) 0.91197(8) 0.0209(3) Uani 1 1 d . . . . .
C31 C 0.13162(17) 0.05748(13) 0.92851(8) 0.0260(4) Uani 1 1 d . . . . .
H31 H 0.061491 0.015046 0.943272 0.031 Uiso 1 1 calc R U . . .
C32 C 0.25332(17) 0.02226(14) 0.92397(9) 0.0285(4) Uani 1 1 d . . . . .
H32 H 0.267454 -0.041934 0.937119 0.034 Uiso 1 1 calc R U . . .
C33 C 0.35430(16) 0.08136(14) 0.90011(8) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.437723 0.056489 0.896147 0.031 Uiso 1 1 calc R U . . .
C34 C 0.33579(15) 0.17720(13) 0.88168(7) 0.0207(3) Uani 1 1 d . . . . .
C35 C -0.02811(15) 0.18653(13) 0.92023(8) 0.0240(3) Uani 1 1 d . . . . .
H35 H -0.026376 0.260592 0.911118 0.029 Uiso 1 1 calc R U . . .
C36 C -0.07521(18) 0.19947(15) 0.99206(9) 0.0317(4) Uani 1 1 d . . . . .
H36A H -0.158426 0.230043 0.996598 0.048 Uiso 1 1 calc R U . . .
H36B H -0.010139 0.250533 1.024936 0.048 Uiso 1 1 calc R U . . .
H36C H -0.087098 0.126091 1.000463 0.048 Uiso 1 1 calc R U . . .
C37 C -0.12681(17) 0.10168(15) 0.86953(10) 0.0325(4) Uani 1 1 d . . . . .
H37A H -0.098510 0.094439 0.823519 0.049 Uiso 1 1 calc R U . . .
H37B H -0.212728 0.127601 0.874330 0.049 Uiso 1 1 calc R U . . .
H37C H -0.132371 0.028725 0.878306 0.049 Uiso 1 1 calc R U . . .
C38 C 0.45016(15) 0.23604(14) 0.85388(8) 0.0241(3) Uani 1 1 d . . . . .
H38 H 0.418589 0.298598 0.840057 0.029 Uiso 1 1 calc R U . . .
C39 C 0.50011(17) 0.15649(16) 0.79130(9) 0.0334(4) Uani 1 1 d . . . . .
H39A H 0.429165 0.127523 0.756612 0.050 Uiso 1 1 calc R U . . .
H39B H 0.531066 0.093940 0.803450 0.050 Uiso 1 1 calc R U . . .
H39C H 0.572120 0.197009 0.773720 0.050 Uiso 1 1 calc R U . . .
C40 C 0.56028(17) 0.28694(16) 0.90770(9) 0.0348(4) Uani 1 1 d . . . . .
H40A H 0.593863 0.227088 0.921679 0.052 Uiso 1 1 calc R U . . .
H40B H 0.526863 0.339039 0.946877 0.052 Uiso 1 1 calc R U . . .
H40C H 0.630757 0.327336 0.889061 0.052 Uiso 1 1 calc R U . . .
C24 C 0.21311(15) 0.42725(12) 0.92745(7) 0.0198(3) Uani 1 1 d . . . . .
O1_1 O 0.4969(10) 0.7220(9) 0.6759(6) 0.0476(11) Uani 0.634(5) 1 d . U P A 1
C1_1 C 0.6342(6) 0.7316(6) 0.6767(3) 0.0488(11) Uani 0.634(5) 1 d . U P A 1
H1A_1 H 0.662130 0.671979 0.638723 0.059 Uiso 0.634(5) 1 calc R U P A 1
H1AB_1 H 0.668247 0.723039 0.719472 0.059 Uiso 0.634(5) 1 calc R U P A 1
C2_1 C 0.6866(3) 0.8443(4) 0.6701(3) 0.0549(10) Uani 0.634(5) 1 d . U P A 1
H2A_1 H 0.752368 0.837942 0.635118 0.066 Uiso 0.634(5) 1 calc R U P A 1
H2AB_1 H 0.726619 0.894397 0.713599 0.066 Uiso 0.634(5) 1 calc R U P A 1
C3_1 C 0.5673(7) 0.8866(7) 0.6497(5) 0.0507(12) Uani 0.634(5) 1 d . U P A 1
H3A_1 H 0.558969 0.961457 0.680903 0.061 Uiso 0.634(5) 1 calc R U P A 1
H3AB_1 H 0.575204 0.893624 0.603428 0.061 Uiso 0.634(5) 1 calc R U P A 1
C4_1 C 0.4542(5) 0.8089(4) 0.6522(3) 0.0522(11) Uani 0.634(5) 1 d . U P A 1
H4A_1 H 0.390993 0.847586 0.683143 0.063 Uiso 0.634(5) 1 calc R U P A 1
H4AB_1 H 0.410981 0.776573 0.606644 0.063 Uiso 0.634(5) 1 calc R U P A 1
O1_11 O 0.4936(17) 0.7291(15) 0.6788(9) 0.0387(16) Uani 0.366(5) 1 d . U P A 2
C1_11 C 0.6262(10) 0.7203(9) 0.6549(4) 0.0410(15) Uani 0.366(5) 1 d . U P A 2
H1A_11 H 0.686220 0.725576 0.693515 0.049 Uiso 0.366(5) 1 calc R U P A 2
H1AB_11 H 0.627418 0.645920 0.621621 0.049 Uiso 0.366(5) 1 calc R U P A 2
C2_11 C 0.6672(5) 0.7967(5) 0.6275(4) 0.0380(12) Uani 0.366(5) 1 d . U P A 2
H2A_11 H 0.654201 0.767818 0.577736 0.046 Uiso 0.366(5) 1 calc R U P A 2
H2AB_11 H 0.761380 0.822084 0.638855 0.046 Uiso 0.366(5) 1 calc R U P A 2
C3_11 C 0.5825(11) 0.9004(10) 0.6574(7) 0.0358(15) Uani 0.366(5) 1 d . U P A 2
H3A_11 H 0.627126 0.957229 0.697400 0.043 Uiso 0.366(5) 1 calc R U P A 2
H3AB_11 H 0.562331 0.936880 0.622658 0.043 Uiso 0.366(5) 1 calc R U P A 2
C4_11 C 0.4586(8) 0.8336(7) 0.6762(4) 0.0404(15) Uani 0.366(5) 1 d . U P A 2
H4A_11 H 0.428940 0.875338 0.720636 0.049 Uiso 0.366(5) 1 calc R U P A 2
H4AB_11 H 0.386981 0.821617 0.641831 0.049 Uiso 0.366(5) 1 calc R U P A 2
O1_2 O 0.5081(14) 0.6671(9) 0.8216(6) 0.0402(11) Uani 0.634(5) 1 d . U P A 1
C1_2 C 0.6274(12) 0.6560(8) 0.8540(4) 0.0425(12) Uani 0.634(5) 1 d . U P A 1
H1A_2 H 0.687118 0.621014 0.819396 0.051 Uiso 0.634(5) 1 calc R U P A 1
H1AB_2 H 0.608074 0.607147 0.883580 0.051 Uiso 0.634(5) 1 calc R U P A 1
C2_2 C 0.6891(7) 0.7651(7) 0.8936(4) 0.0500(12) Uani 0.634(5) 1 d . U P A 1
H2A_2 H 0.779479 0.779343 0.879674 0.060 Uiso 0.634(5) 1 calc R U P A 1
H2AB_2 H 0.691938 0.769614 0.942188 0.060 Uiso 0.634(5) 1 calc R U P A 1
C3_2 C 0.6107(4) 0.8473(3) 0.8815(2) 0.0556(10) Uani 0.634(5) 1 d . U P A 1
H3A_2 H 0.645304 0.877329 0.844830 0.067 Uiso 0.634(5) 1 calc R U P A 1
H3AB_2 H 0.606432 0.910204 0.922937 0.067 Uiso 0.634(5) 1 calc R U P A 1
C4_2 C 0.4699(6) 0.7721(5) 0.8597(3) 0.0490(11) Uani 0.634(5) 1 d . U P A 1
H4A_2 H 0.421122 0.764899 0.899556 0.059 Uiso 0.634(5) 1 calc R U P A 1
H4AB_2 H 0.416352 0.803207 0.831520 0.059 Uiso 0.634(5) 1 calc R U P A 1
O1_21 O 0.511(3) 0.6686(17) 0.8203(11) 0.046(2) Uani 0.366(5) 1 d . U P A 2
C1_21 C 0.631(2) 0.6486(17) 0.8459(8) 0.047(2) Uani 0.366(5) 1 d . U P A 2
H1A_21 H 0.696912 0.637038 0.811016 0.057 Uiso 0.366(5) 1 calc R U P A 2
H1AB_21 H 0.618496 0.583440 0.864047 0.057 Uiso 0.366(5) 1 calc R U P A 2
C2_21 C 0.6693(13) 0.7660(13) 0.9056(6) 0.0510(18) Uani 0.366(5) 1 d . U P A 2
H2A_21 H 0.693915 0.750538 0.948022 0.061 Uiso 0.366(5) 1 calc R U P A 2
H2AB_21 H 0.744577 0.811339 0.892701 0.061 Uiso 0.366(5) 1 calc R U P A 2
C3_21 C 0.5655(7) 0.8219(6) 0.9147(4) 0.0557(16) Uani 0.366(5) 1 d . U P A 2
H3A_21 H 0.593800 0.903795 0.928375 0.067 Uiso 0.366(5) 1 calc R U P A 2
H3AB_21 H 0.511065 0.803357 0.950127 0.067 Uiso 0.366(5) 1 calc R U P A 2
C4_21 C 0.4883(11) 0.7848(10) 0.8463(5) 0.0513(18) Uani 0.366(5) 1 d . U P A 2
H4A_21 H 0.394269 0.790848 0.852279 0.062 Uiso 0.366(5) 1 calc R U P A 2
H4AB_21 H 0.522587 0.829348 0.816279 0.062 Uiso 0.366(5) 1 calc R U P A 2
O1_3 O 0.19206(11) 0.71870(10) 0.73127(6) 0.0290(3) Uani 1 1 d . . . . .
C1_3 C 0.1432(2) 0.79769(15) 0.78748(9) 0.0371(4) Uani 1 1 d . . . . .
H1A_3 H 0.182125 0.875103 0.790335 0.045 Uiso 1 1 calc R U . . .
H1AB_3 H 0.164528 0.782148 0.830320 0.045 Uiso 1 1 calc R U . . .
C2_3 C -0.0041(2) 0.78334(16) 0.77460(11) 0.0425(5) Uani 1 1 d . . . . .
H2A_3 H -0.049761 0.742129 0.803849 0.051 Uiso 1 1 calc R U . . .
H2AB_3 H -0.035832 0.856987 0.783075 0.051 Uiso 1 1 calc R U . . .
C3_3 C -0.02531(19) 0.71638(17) 0.70055(11) 0.0443(5) Uani 1 1 d . . . . .
H3A_3 H -0.067658 0.639123 0.695583 0.053 Uiso 1 1 calc R U . . .
H3AB_3 H -0.079965 0.752784 0.676071 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.11095(17) 0.71615(15) 0.67477(9) 0.0300(4) Uani 1 1 d . . . . .
H4A_3 H 0.116652 0.647756 0.636982 0.036 Uiso 1 1 calc R U . . .
H4AB_3 H 0.136703 0.782697 0.658973 0.036 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
K1 O1_3 2.6861(13) . ?
K1 O1_2 2.702(13) . ?
K1 O1_21 2.70(2) . ?
K1 O1_1 2.728(11) . ?
K1 O1_11 2.752(19) . ?
K1 C11 3.0938(17) . ?
K1 C12 3.1627(18) . ?
K1 C10 3.1899(17) . ?
K1 C25 3.2933(17) . ?
K1 C13 3.3237(19) . ?
K1 C9 3.3819(17) . ?
K1 C14 3.4497(17) . ?
K1 H1 2.653(16) . ?
N1 C9 1.4110(19) . ?
N1 C1 1.4601(18) . ?
N1 C4 1.4768(19) . ?
C1 B1 1.452(2) . ?
C1 C2 1.545(2) . ?
B1 C21 1.620(2) . ?
B1 H1 1.159(17) . ?
N2 C29 1.4245(19) . ?
N2 C24 1.4728(19) . ?
N2 C21 1.5076(19) . ?
C2 C6 1.542(2) . ?
C2 C5 1.542(2) . ?
C2 C3 1.547(2) . ?
C3 C4 1.537(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C8 1.521(2) . ?
C4 C7 1.544(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C14 1.420(2) . ?
C9 C10 1.420(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.399(2) . ?
C10 C15 1.518(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C13 C12 1.387(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C18 1.519(2) . ?
C15 C17 1.534(2) . ?
C15 C16 1.534(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C18 1.534(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C20 1.528(2) . ?
C18 H18 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.587(2) . ?
C21 H21 1.0000 . ?
C22 C26 1.529(2) . ?
C22 C25 1.536(2) . ?
C22 C23 1.539(2) . ?
C23 C24 1.531(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C24 1.547(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C24 1.529(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.412(2) . ?
C29 C30 1.420(2) . ?
C30 C31 1.395(2) . ?
C30 C35 1.522(2) . ?
C31 C32 1.380(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(2) . ?
C33 H33 0.9500 . ?
C34 C38 1.519(2) . ?
C35 C37 1.531(2) . ?
C35 C36 1.537(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.528(2) . ?
C38 C39 1.529(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1_1 C1_1 1.408(12) . ?
O1_1 C4_1 1.434(11) . ?
C1_1 C2_1 1.496(7) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.506(9) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.437(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
O1_11 C4_11 1.422(18) . ?
O1_11 C1_11 1.467(18) . ?
C1_11 C2_11 1.280(11) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1AB_11 0.9900 . ?
C2_11 C3_11 1.637(13) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2AB_11 0.9900 . ?
C3_11 C4_11 1.556(12) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3AB_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4AB_11 0.9900 . ?
O1_2 C4_2 1.434(14) . ?
O1_2 C1_2 1.441(18) . ?
C1_2 C2_2 1.443(13) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.465(9) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.617(8) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
O1_21 C1_21 1.42(3) . ?
O1_21 C4_21 1.45(2) . ?
C1_21 C2_21 1.63(2) . ?
C1_21 H1A_21 0.9900 . ?
C1_21 H1AB_21 0.9900 . ?
C2_21 C3_21 1.341(15) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2AB_21 0.9900 . ?
C3_21 C4_21 1.538(13) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3AB_21 0.9900 . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4AB_21 0.9900 . ?
O1_3 C4_3 1.424(2) . ?
O1_3 C1_3 1.436(2) . ?
C1_3 C2_3 1.523(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C3_3 1.520(3) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C3_3 C4_3 1.509(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_3 K1 O1_2 94.8(3) . . ?
O1_3 K1 O1_21 94.8(5) . . ?
O1_3 K1 O1_1 76.7(2) . . ?
O1_2 K1 O1_1 74.4(3) . . ?
O1_3 K1 O1_11 74.9(3) . . ?
O1_21 K1 O1_11 72.8(6) . . ?
O1_3 K1 C11 127.24(4) . . ?
O1_2 K1 C11 119.7(3) . . ?
O1_21 K1 C11 119.0(5) . . ?
O1_1 K1 C11 76.1(2) . . ?
O1_11 K1 C11 78.1(3) . . ?
O1_3 K1 C12 102.10(4) . . ?
O1_2 K1 C12 134.8(3) . . ?
O1_21 K1 C12 133.9(5) . . ?
O1_1 K1 C12 69.4(2) . . ?
O1_11 K1 C12 70.9(4) . . ?
C11 K1 C12 25.44(4) . . ?
O1_3 K1 C10 141.91(4) . . ?
O1_2 K1 C10 121.6(3) . . ?
O1_21 K1 C10 121.3(5) . . ?
O1_1 K1 C10 100.9(2) . . ?
O1_11 K1 C10 103.0(3) . . ?
C11 K1 C10 25.68(4) . . ?
C12 K1 C10 44.90(4) . . ?
O1_3 K1 C25 67.18(4) . . ?
O1_2 K1 C25 92.5(3) . . ?
O1_21 K1 C25 93.4(5) . . ?
O1_1 K1 C25 140.4(2) . . ?
O1_11 K1 C25 138.3(3) . . ?
C11 K1 C25 139.59(5) . . ?
C12 K1 C25 132.75(5) . . ?
C10 K1 C25 117.39(4) . . ?
O1_3 K1 C13 91.28(4) . . ?
O1_2 K1 C13 159.1(3) . . ?
O1_21 K1 C13 158.2(5) . . ?
O1_1 K1 C13 87.7(2) . . ?
O1_11 K1 C13 88.7(4) . . ?
C11 K1 C13 43.49(4) . . ?
C12 K1 C13 24.53(4) . . ?
C10 K1 C13 50.72(4) . . ?
C25 K1 C13 108.27(5) . . ?
O1_3 K1 C9 124.65(4) . . ?
O1_2 K1 C9 139.8(3) . . ?
O1_21 K1 C9 139.9(5) . . ?
O1_1 K1 C9 118.5(2) . . ?
O1_11 K1 C9 120.3(3) . . ?
C11 K1 C9 43.87(4) . . ?
C12 K1 C9 50.90(4) . . ?
C10 K1 C9 24.74(4) . . ?
C25 K1 C9 95.85(4) . . ?
C13 K1 C9 42.55(4) . . ?
O1_3 K1 C14 101.48(4) . . ?
O1_2 K1 C14 163.6(3) . . ?
O1_21 K1 C14 163.7(5) . . ?
O1_1 K1 C14 110.7(2) . . ?
O1_11 K1 C14 112.0(4) . . ?
C11 K1 C14 50.10(4) . . ?
C12 K1 C14 42.79(4) . . ?
C10 K1 C14 42.98(4) . . ?
C25 K1 C14 92.41(4) . . ?
C13 K1 C14 23.70(4) . . ?
C9 K1 C14 23.97(4) . . ?
O1_3 K1 H1 124.1(4) . . ?
O1_2 K1 H1 96.6(4) . . ?
O1_21 K1 H1 97.3(5) . . ?
O1_1 K1 H1 158.5(4) . . ?
O1_11 K1 H1 160.0(5) . . ?
C11 K1 H1 92.4(3) . . ?
C12 K1 H1 107.4(4) . . ?
C10 K1 H1 66.8(3) . . ?
C25 K1 H1 57.8(3) . . ?
C13 K1 H1 96.5(4) . . ?
C9 K1 H1 56.8(4) . . ?
C14 K1 H1 73.0(4) . . ?
C9 N1 C1 122.03(11) . . ?
C9 N1 C4 123.76(12) . . ?
C1 N1 C4 111.88(11) . . ?
B1 C1 N1 123.92(13) . . ?
B1 C1 C2 130.12(13) . . ?
N1 C1 C2 105.74(12) . . ?
C1 B1 C21 126.14(13) . . ?
C1 B1 H1 118.9(8) . . ?
C21 B1 H1 114.9(8) . . ?
C29 N2 C24 122.01(12) . . ?
C29 N2 C21 120.74(12) . . ?
C24 N2 C21 111.79(11) . . ?
C6 C2 C5 107.55(12) . . ?
C6 C2 C1 111.75(13) . . ?
C5 C2 C1 113.80(12) . . ?
C6 C2 C3 110.00(13) . . ?
C5 C2 C3 109.45(13) . . ?
C1 C2 C3 104.24(11) . . ?
C4 C3 C2 106.94(12) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3AB 110.3 . . ?
C2 C3 H3AB 110.3 . . ?
H3A C3 H3AB 108.6 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C8 112.69(13) . . ?
N1 C4 C3 100.87(11) . . ?
C8 C4 C3 112.25(13) . . ?
N1 C4 C7 111.92(13) . . ?
C8 C4 C7 108.18(13) . . ?
C3 C4 C7 110.88(13) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C9 C14 121.61(13) . . ?
N1 C9 C10 119.61(13) . . ?
C14 C9 C10 118.77(14) . . ?
N1 C9 K1 120.38(9) . . ?
C14 C9 K1 80.69(9) . . ?
C10 C9 K1 70.04(8) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 119.32(15) . . ?
C11 C10 C15 119.03(14) . . ?
C9 C10 C15 121.65(14) . . ?
C11 C10 K1 73.32(9) . . ?
C9 C10 K1 85.22(9) . . ?
C15 C10 K1 110.70(10) . . ?
C12 C11 C10 121.65(15) . . ?
C12 C11 K1 80.08(10) . . ?
C10 C11 K1 81.00(9) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
K1 C11 H11 109.7 . . ?
C12 C13 C14 121.39(15) . . ?
C12 C13 K1 71.22(9) . . ?
C14 C13 K1 83.22(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
K1 C13 H13 116.7 . . ?
C11 C12 C13 119.29(15) . . ?
C11 C12 K1 74.48(9) . . ?
C13 C12 K1 84.24(9) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
K1 C12 H12 111.3 . . ?
C13 C14 C9 119.54(14) . . ?
C13 C14 C18 118.43(14) . . ?
C9 C14 C18 121.98(13) . . ?
C13 C14 K1 73.08(9) . . ?
C9 C14 K1 75.34(9) . . ?
C18 C14 K1 124.88(9) . . ?
C10 C15 C17 111.86(14) . . ?
C10 C15 C16 111.00(14) . . ?
C17 C15 C16 110.57(14) . . ?
C10 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C18 C20 111.79(13) . . ?
C14 C18 C19 112.28(13) . . ?
C20 C18 C19 109.34(13) . . ?
C14 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 103.92(11) . . ?
N2 C21 B1 113.77(12) . . ?
C22 C21 B1 117.17(12) . . ?
N2 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
B1 C21 H21 107.1 . . ?
C26 C22 C25 106.41(13) . . ?
C26 C22 C23 112.22(12) . . ?
C25 C22 C23 109.10(12) . . ?
C26 C22 C21 110.34(12) . . ?
C25 C22 C21 114.63(12) . . ?
C23 C22 C21 104.27(12) . . ?
C24 C23 C22 106.67(12) . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C22 C25 K1 132.81(10) . . ?
C22 C25 H25A 109.5 . . ?
K1 C25 H25A 117.5 . . ?
C22 C25 H25B 109.5 . . ?
K1 C25 H25B 59.6 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
K1 C25 H25C 50.6 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.61(14) . . ?
C34 C29 N2 118.18(13) . . ?
C30 C29 N2 123.21(13) . . ?
C31 C30 C29 119.28(14) . . ?
C31 C30 C35 117.45(13) . . ?
C29 C30 C35 123.27(13) . . ?
C32 C31 C30 121.70(15) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.29(15) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 121.10(15) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 119.90(14) . . ?
C33 C34 C38 118.24(14) . . ?
C29 C34 C38 121.86(14) . . ?
C30 C35 C37 111.59(13) . . ?
C30 C35 C36 112.51(14) . . ?
C37 C35 C36 109.03(14) . . ?
C30 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.26(14) . . ?
C34 C38 C39 111.16(14) . . ?
C40 C38 C39 110.72(14) . . ?
C34 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C24 C28 113.55(12) . . ?
N2 C24 C23 102.39(12) . . ?
C28 C24 C23 111.63(12) . . ?
N2 C24 C27 110.10(12) . . ?
C28 C24 C27 107.24(13) . . ?
C23 C24 C27 111.99(13) . . ?
C1_1 O1_1 C4_1 109.5(8) . . ?
C1_1 O1_1 K1 122.6(6) . . ?
C4_1 O1_1 K1 127.8(6) . . ?
O1_1 C1_1 C2_1 108.7(6) . . ?
O1_1 C1_1 H1A_1 110.0 . . ?
C2_1 C1_1 H1A_1 110.0 . . ?
O1_1 C1_1 H1AB_1 110.0 . . ?
C2_1 C1_1 H1AB_1 110.0 . . ?
H1A_1 C1_1 H1AB_1 108.3 . . ?
C1_1 C2_1 C3_1 103.4(4) . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2AB_1 111.1 . . ?
C3_1 C2_1 H2AB_1 111.1 . . ?
H2A_1 C2_1 H2AB_1 109.1 . . ?
C4_1 C3_1 C2_1 108.8(6) . . ?
C4_1 C3_1 H3A_1 109.9 . . ?
C2_1 C3_1 H3A_1 109.9 . . ?
C4_1 C3_1 H3AB_1 109.9 . . ?
C2_1 C3_1 H3AB_1 109.9 . . ?
H3A_1 C3_1 H3AB_1 108.3 . . ?
O1_1 C4_1 C3_1 107.7(6) . . ?
O1_1 C4_1 H4A_1 110.2 . . ?
C3_1 C4_1 H4A_1 110.2 . . ?
O1_1 C4_1 H4AB_1 110.2 . . ?
C3_1 C4_1 H4AB_1 110.2 . . ?
H4A_1 C4_1 H4AB_1 108.5 . . ?
C4_11 O1_11 C1_11 108.5(13) . . ?
C4_11 O1_11 K1 129.3(9) . . ?
C1_11 O1_11 K1 122.0(10) . . ?
C2_11 C1_11 O1_11 112.5(11) . . ?
C2_11 C1_11 H1A_11 109.1 . . ?
O1_11 C1_11 H1A_11 109.1 . . ?
C2_11 C1_11 H1AB_11 109.1 . . ?
O1_11 C1_11 H1AB_11 109.1 . . ?
H1A_11 C1_11 H1AB_11 107.8 . . ?
C1_11 C2_11 C3_11 106.8(7) . . ?
C1_11 C2_11 H2A_11 110.4 . . ?
C3_11 C2_11 H2A_11 110.4 . . ?
C1_11 C2_11 H2AB_11 110.4 . . ?
C3_11 C2_11 H2AB_11 110.4 . . ?
H2A_11 C2_11 H2AB_11 108.6 . . ?
C4_11 C3_11 C2_11 98.9(7) . . ?
C4_11 C3_11 H3A_11 112.0 . . ?
C2_11 C3_11 H3A_11 112.0 . . ?
C4_11 C3_11 H3AB_11 112.0 . . ?
C2_11 C3_11 H3AB_11 112.0 . . ?
H3A_11 C3_11 H3AB_11 109.7 . . ?
O1_11 C4_11 C3_11 107.0(9) . . ?
O1_11 C4_11 H4A_11 110.3 . . ?
C3_11 C4_11 H4A_11 110.3 . . ?
O1_11 C4_11 H4AB_11 110.3 . . ?
C3_11 C4_11 H4AB_11 110.3 . . ?
H4A_11 C4_11 H4AB_11 108.6 . . ?
C4_2 O1_2 C1_2 106.4(9) . . ?
C4_2 O1_2 K1 113.7(7) . . ?
C1_2 O1_2 K1 139.9(8) . . ?
O1_2 C1_2 C2_2 109.7(9) . . ?
O1_2 C1_2 H1A_2 109.7 . . ?
C2_2 C1_2 H1A_2 109.7 . . ?
O1_2 C1_2 H1AB_2 109.7 . . ?
C2_2 C1_2 H1AB_2 109.7 . . ?
H1A_2 C1_2 H1AB_2 108.2 . . ?
C1_2 C2_2 C3_2 106.9(7) . . ?
C1_2 C2_2 H2A_2 110.3 . . ?
C3_2 C2_2 H2A_2 110.3 . . ?
C1_2 C2_2 H2AB_2 110.3 . . ?
C3_2 C2_2 H2AB_2 110.3 . . ?
H2A_2 C2_2 H2AB_2 108.6 . . ?
C2_2 C3_2 C4_2 101.4(4) . . ?
C2_2 C3_2 H3A_2 111.5 . . ?
C4_2 C3_2 H3A_2 111.5 . . ?
C2_2 C3_2 H3AB_2 111.5 . . ?
C4_2 C3_2 H3AB_2 111.5 . . ?
H3A_2 C3_2 H3AB_2 109.3 . . ?
O1_2 C4_2 C3_2 101.0(7) . . ?
O1_2 C4_2 K1 44.5(6) . . ?
C3_2 C4_2 K1 133.4(4) . . ?
O1_2 C4_2 H4A_2 111.6 . . ?
C3_2 C4_2 H4A_2 111.6 . . ?
K1 C4_2 H4A_2 110.7 . . ?
O1_2 C4_2 H4AB_2 111.6 . . ?
C3_2 C4_2 H4AB_2 111.6 . . ?
K1 C4_2 H4AB_2 70.7 . . ?
H4A_2 C4_2 H4AB_2 109.4 . . ?
C1_21 O1_21 C4_21 112.6(17) . . ?
C1_21 O1_21 K1 134.1(14) . . ?
C4_21 O1_21 K1 111.3(13) . . ?
O1_21 C1_21 C2_21 100.2(16) . . ?
O1_21 C1_21 H1A_21 111.7 . . ?
C2_21 C1_21 H1A_21 111.7 . . ?
O1_21 C1_21 H1AB_21 111.7 . . ?
C2_21 C1_21 H1AB_21 111.7 . . ?
H1A_21 C1_21 H1AB_21 109.5 . . ?
C3_21 C2_21 C1_21 108.2(13) . . ?
C3_21 C2_21 H2A_21 110.0 . . ?
C1_21 C2_21 H2A_21 110.0 . . ?
C3_21 C2_21 H2AB_21 110.0 . . ?
C1_21 C2_21 H2AB_21 110.0 . . ?
H2A_21 C2_21 H2AB_21 108.4 . . ?
C2_21 C3_21 C4_21 106.1(8) . . ?
C2_21 C3_21 H3A_21 110.5 . . ?
C4_21 C3_21 H3A_21 110.5 . . ?
C2_21 C3_21 H3AB_21 110.5 . . ?
C4_21 C3_21 H3AB_21 110.5 . . ?
H3A_21 C3_21 H3AB_21 108.7 . . ?
O1_21 C4_21 C3_21 101.8(12) . . ?
O1_21 C4_21 K1 46.0(10) . . ?
C3_21 C4_21 K1 145.9(7) . . ?
O1_21 C4_21 H4A_21 111.4 . . ?
C3_21 C4_21 H4A_21 111.4 . . ?
K1 C4_21 H4A_21 78.8 . . ?
O1_21 C4_21 H4AB_21 111.4 . . ?
C3_21 C4_21 H4AB_21 111.4 . . ?
K1 C4_21 H4AB_21 94.1 . . ?
H4A_21 C4_21 H4AB_21 109.3 . . ?
C4_3 O1_3 C1_3 104.63(13) . . ?
C4_3 O1_3 K1 116.81(9) . . ?
C1_3 O1_3 K1 136.85(10) . . ?
O1_3 C1_3 C2_3 106.11(15) . . ?
O1_3 C1_3 H1A_3 110.5 . . ?
C2_3 C1_3 H1A_3 110.5 . . ?
O1_3 C1_3 H1AB_3 110.5 . . ?
C2_3 C1_3 H1AB_3 110.5 . . ?
H1A_3 C1_3 H1AB_3 108.7 . . ?
C3_3 C2_3 C1_3 104.19(15) . . ?
C3_3 C2_3 H2A_3 110.9 . . ?
C1_3 C2_3 H2A_3 110.9 . . ?
C3_3 C2_3 H2AB_3 110.9 . . ?
C1_3 C2_3 H2AB_3 110.9 . . ?
H2A_3 C2_3 H2AB_3 108.9 . . ?
C4_3 C3_3 C2_3 103.68(16) . . ?
C4_3 C3_3 H3A_3 111.0 . . ?
C2_3 C3_3 H3A_3 111.0 . . ?
C4_3 C3_3 H3AB_3 111.0 . . ?
C2_3 C3_3 H3AB_3 111.0 . . ?
H3A_3 C3_3 H3AB_3 109.0 . . ?
O1_3 C4_3 C3_3 104.83(15) . . ?
O1_3 C4_3 H4A_3 110.8 . . ?
C3_3 C4_3 H4A_3 110.8 . . ?
O1_3 C4_3 H4AB_3 110.8 . . ?
C3_3 C4_3 H4AB_3 110.8 . . ?
H4A_3 C4_3 H4AB_3 108.9 . . ?

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
C9 N1 C1 B1 -40.7(2) . . . . ?
C4 N1 C1 B1 156.02(14) . . . . ?
C9 N1 C1 C2 144.15(13) . . . . ?
C4 N1 C1 C2 -19.11(15) . . . . ?
N1 C1 B1 C21 178.64(13) . . . . ?
C2 C1 B1 C21 -7.5(3) . . . . ?
B1 C1 C2 C6 -57.6(2) . . . . ?
N1 C1 C2 C6 117.07(13) . . . . ?
B1 C1 C2 C5 64.4(2) . . . . ?
N1 C1 C2 C5 -120.87(13) . . . . ?
B1 C1 C2 C3 -176.41(15) . . . . ?
N1 C1 C2 C3 -1.70(15) . . . . ?
C6 C2 C3 C4 -99.40(14) . . . . ?
C5 C2 C3 C4 142.64(13) . . . . ?
C1 C2 C3 C4 20.55(15) . . . . ?
C9 N1 C4 C8 -11.9(2) . . . . ?
C1 N1 C4 C8 151.06(13) . . . . ?
C9 N1 C4 C3 -131.73(14) . . . . ?
C1 N1 C4 C3 31.18(15) . . . . ?
C9 N1 C4 C7 110.34(16) . . . . ?
C1 N1 C4 C7 -86.75(15) . . . . ?
C2 C3 C4 N1 -30.80(15) . . . . ?
C2 C3 C4 C8 -151.00(13) . . . . ?
C2 C3 C4 C7 87.89(15) . . . . ?
C1 N1 C9 C14 -70.76(19) . . . . ?
C4 N1 C9 C14 90.48(17) . . . . ?
C1 N1 C9 C10 110.33(16) . . . . ?
C4 N1 C9 C10 -88.43(18) . . . . ?
C1 N1 C9 K1 27.33(17) . . . . ?
C4 N1 C9 K1 -171.43(10) . . . . ?
N1 C9 C10 C11 177.81(13) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
K1 C9 C10 C11 -67.83(13) . . . . ?
N1 C9 C10 C15 -3.0(2) . . . . ?
C14 C9 C10 C15 178.10(13) . . . . ?
K1 C9 C10 C15 111.41(14) . . . . ?
N1 C9 C10 K1 -114.36(12) . . . . ?
C14 C9 C10 K1 66.69(13) . . . . ?
C9 C10 C11 C12 2.1(2) . . . . ?
C15 C10 C11 C12 -177.20(15) . . . . ?
K1 C10 C11 C12 -72.39(15) . . . . ?
C9 C10 C11 K1 74.45(13) . . . . ?
C15 C10 C11 K1 -104.81(13) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
K1 C11 C12 C13 -74.03(14) . . . . ?
C10 C11 C12 K1 72.88(14) . . . . ?
C14 C13 C12 C11 -0.7(2) . . . . ?
K1 C13 C12 C11 68.60(14) . . . . ?
C14 C13 C12 K1 -69.30(14) . . . . ?
C12 C13 C14 C9 1.6(2) . . . . ?
K1 C13 C14 C9 -61.54(13) . . . . ?
C12 C13 C14 C18 -175.89(14) . . . . ?
K1 C13 C14 C18 121.00(12) . . . . ?
C12 C13 C14 K1 63.11(14) . . . . ?
N1 C9 C14 C13 -179.55(13) . . . . ?
C10 C9 C14 C13 -0.6(2) . . . . ?
K1 C9 C14 C13 60.39(13) . . . . ?
N1 C9 C14 C18 -2.2(2) . . . . ?
C10 C9 C14 C18 176.74(13) . . . . ?
K1 C9 C14 C18 -122.25(13) . . . . ?
N1 C9 C14 K1 120.06(13) . . . . ?
C10 C9 C14 K1 -61.01(12) . . . . ?
C11 C10 C15 C17 57.01(19) . . . . ?
C9 C10 C15 C17 -122.23(16) . . . . ?
K1 C10 C15 C17 -24.87(15) . . . . ?
C11 C10 C15 C16 -67.01(19) . . . . ?
C9 C10 C15 C16 113.75(17) . . . . ?
K1 C10 C15 C16 -148.89(11) . . . . ?
C13 C14 C18 C20 -69.84(18) . . . . ?
C9 C14 C18 C20 112.77(16) . . . . ?
K1 C14 C18 C20 18.67(17) . . . . ?
C13 C14 C18 C19 53.48(19) . . . . ?
C9 C14 C18 C19 -123.91(15) . . . . ?
K1 C14 C18 C19 141.99(11) . . . . ?
C29 N2 C21 C22 142.00(12) . . . . ?
C24 N2 C21 C22 -12.42(14) . . . . ?
C29 N2 C21 B1 -89.46(15) . . . . ?
C24 N2 C21 B1 116.12(13) . . . . ?
C1 B1 C21 N2 120.72(16) . . . . ?
C1 B1 C21 C22 -117.86(17) . . . . ?
N2 C21 C22 C26 -129.70(12) . . . . ?
B1 C21 C22 C26 103.87(15) . . . . ?
N2 C21 C22 C25 110.21(14) . . . . ?
B1 C21 C22 C25 -16.22(19) . . . . ?
N2 C21 C22 C23 -9.00(14) . . . . ?
B1 C21 C22 C23 -135.43(13) . . . . ?
C26 C22 C23 C24 145.86(13) . . . . ?
C25 C22 C23 C24 -96.47(14) . . . . ?
C21 C22 C23 C24 26.43(15) . . . . ?
C26 C22 C25 K1 -132.67(12) . . . . ?
C23 C22 C25 K1 106.06(14) . . . . ?
C21 C22 C25 K1 -10.4(2) . . . . ?
C24 N2 C29 C34 -96.33(16) . . . . ?
C21 N2 C29 C34 111.89(15) . . . . ?
C24 N2 C29 C30 83.04(19) . . . . ?
C21 N2 C29 C30 -68.75(18) . . . . ?
C34 C29 C30 C31 2.5(2) . . . . ?
N2 C29 C30 C31 -176.90(14) . . . . ?
C34 C29 C30 C35 -178.31(14) . . . . ?
N2 C29 C30 C35 2.3(2) . . . . ?
C29 C30 C31 C32 0.6(2) . . . . ?
C35 C30 C31 C32 -178.70(15) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C33 C34 C29 1.9(2) . . . . ?
C32 C33 C34 C38 -178.22(15) . . . . ?
C30 C29 C34 C33 -3.7(2) . . . . ?
N2 C29 C34 C33 175.72(13) . . . . ?
C30 C29 C34 C38 176.45(14) . . . . ?
N2 C29 C34 C38 -4.2(2) . . . . ?
C31 C30 C35 C37 -67.49(18) . . . . ?
C29 C30 C35 C37 113.26(17) . . . . ?
C31 C30 C35 C36 55.4(2) . . . . ?
C29 C30 C35 C36 -123.80(16) . . . . ?
C33 C34 C38 C40 -66.23(19) . . . . ?
C29 C34 C38 C40 113.65(17) . . . . ?
C33 C34 C38 C39 57.67(19) . . . . ?
C29 C34 C38 C39 -122.46(16) . . . . ?
C29 N2 C24 C28 -4.99(19) . . . . ?
C21 N2 C24 C28 149.05(13) . . . . ?
C29 N2 C24 C23 -125.49(13) . . . . ?
C21 N2 C24 C23 28.56(14) . . . . ?
C29 N2 C24 C27 115.26(15) . . . . ?
C21 N2 C24 C27 -90.70(14) . . . . ?
C22 C23 C24 N2 -33.53(14) . . . . ?
C22 C23 C24 C28 -155.35(12) . . . . ?
C22 C23 C24 C27 84.38(15) . . . . ?
C4_1 O1_1 C1_1 C2_1 14.7(9) . . . . ?
K1 O1_1 C1_1 C2_1 -166.3(5) . . . . ?
O1_1 C1_1 C2_1 C3_1 -12.5(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 6.0(7) . . . . ?
C1_1 O1_1 C4_1 C3_1 -10.6(10) . . . . ?
K1 O1_1 C4_1 C3_1 170.4(6) . . . . ?
C2_1 C3_1 C4_1 O1_1 2.4(9) . . . . ?
C4_11 O1_11 C1_11 C2_11 -11.2(17) . . . . ?
K1 O1_11 C1_11 C2_11 165.4(8) . . . . ?
O1_11 C1_11 C2_11 C3_11 22.8(13) . . . . ?
C1_11 C2_11 C3_11 C4_11 -24.7(10) . . . . ?
C1_11 O1_11 C4_11 C3_11 -6.8(16) . . . . ?
K1 O1_11 C4_11 C3_11 177.0(10) . . . . ?
C2_11 C3_11 C4_11 O1_11 17.6(12) . . . . ?
C4_2 O1_2 C1_2 C2_2 -21.5(10) . . . . ?
K1 O1_2 C1_2 C2_2 156.2(8) . . . . ?
O1_2 C1_2 C2_2 C3_2 -4.2(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 24.7(7) . . . . ?
C1_2 O1_2 C4_2 C3_2 35.1(8) . . . . ?
K1 O1_2 C4_2 C3_2 -143.2(5) . . . . ?
C1_2 O1_2 C4_2 K1 178.4(11) . . . . ?
C2_2 C3_2 C4_2 O1_2 -36.9(6) . . . . ?
C2_2 C3_2 C4_2 K1 -72.1(5) . . . . ?
C4_21 O1_21 C1_21 C2_21 11.4(19) . . . . ?
K1 O1_21 C1_21 C2_21 173.0(14) . . . . ?
O1_21 C1_21 C2_21 C3_21 11.3(18) . . . . ?
C1_21 C2_21 C3_21 C4_21 -27.8(15) . . . . ?
C1_21 O1_21 C4_21 C3_21 -27.2(17) . . . . ?
K1 O1_21 C4_21 C3_21 166.9(9) . . . . ?
C1_21 O1_21 C4_21 K1 166(2) . . . . ?
C2_21 C3_21 C4_21 O1_21 33.8(14) . . . . ?
C2_21 C3_21 C4_21 K1 50.7(15) . . . . ?
C4_3 O1_3 C1_3 C2_3 35.38(17) . . . . ?
K1 O1_3 C1_3 C2_3 -128.38(14) . . . . ?
O1_3 C1_3 C2_3 C3_3 -14.93(18) . . . . ?
C1_3 C2_3 C3_3 C4_3 -9.67(19) . . . . ?
C1_3 O1_3 C4_3 C3_3 -41.86(17) . . . . ?
K1 O1_3 C4_3 C3_3 125.78(12) . . . . ?
C2_3 C3_3 C4_3 O1_3 31.43(18) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.041


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_final_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1956848'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_final_a             
;
PROBLEM: Short Intra XH3 .. XHn     H24      ..H26B     .       1.88 Ang.
RESPONSE: the rotational disorder in the CH3 group due to adjacent disordered OTf counteranion was not modelled
;
_vrf_PLAT906_final_a             
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.636 Check
RESPONSE: poorly diffracting crystal
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         18 Report
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT913_final_a             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          5 Note
RESPONSE: reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H43 B N3, C F3 O3 S'
_chemical_formula_sum            'C28 H43 B F3 N3 O3 S'
_chemical_formula_weight         569.52

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   10.6577(12)
_cell_length_b                   10.6616(15)
_cell_length_c                   13.7408(18)
_cell_angle_alpha                88.486(6)
_cell_angle_beta                 79.875(5)
_cell_angle_gamma                81.424(6)
_cell_volume                     1519.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    6907
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.72


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.206
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.2520
1.00 2.00 0.00 0.3080
2.00 1.00 0.00 0.2200
1.00 0.00 0.00 0.1030
-1.00 0.00 0.00 0.0690
-2.00 -1.00 0.00 0.1800
-1.00 1.00 0.00 0.1530
1.00 -1.00 0.00 0.1560
-2.00 -1.00 -1.00 0.1350
2.00 1.00 1.00 0.1910
-2.00 1.00 -1.00 0.1490
-2.00 -1.00 -2.00 0.1340
2.00 -1.00 1.00 0.1180
2.00 1.00 2.00 0.1970
2.00 -1.00 2.00 0.1460
1.00 1.00 2.00 0.2120
-1.00 2.00 0.00 0.2060
0.00 1.00 1.00 0.2420
0.00 -1.00 -1.00 0.1890
0.00 -1.00 -2.00 0.1730
0.00 0.00 -1.00 0.1660
0.00 0.00 1.00 0.1900

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            29943
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         27.861
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7144
_reflns_number_gt                5014
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

All Hydrogen atoms except H1 and H2 bound to boron were assigned to idealised positions. 
The coordinate of H1 and H2 was refined freely. 

The triflate counteranion was modelled as 2-fold disordered by rotation around the C-S axis. 
The parts were refined with FVAR to a 56:44 ratio. 
The ADPs within these residues were restrained to the same value with similarity restraint SIMU 0.002 
and the 1-2 and 1-3 distances to the same values with SAME.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.9941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7144
_refine_ls_number_parameters     443
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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
N1 N 0.18840(16) 0.18670(15) 0.35775(12) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.36418(16) 0.38996(15) 0.15992(12) 0.0171(4) Uani 1 1 d . . . . .
N3 N 0.39006(17) 0.74219(16) 0.02327(13) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.25041(19) 0.27786(18) 0.31854(14) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.1113(2) 0.21463(18) 0.46223(15) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.1788(2) 0.1376(2) 0.53869(16) 0.0229(5) Uani 1 1 d . . . . .
H3A H 0.128935 0.156528 0.604993 0.034 Uiso 1 1 calc R U . . .
H3B H 0.265339 0.160078 0.535086 0.034 Uiso 1 1 calc R U . . .
H3C H 0.185232 0.046934 0.524974 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0253(2) 0.1835(2) 0.47080(16) 0.0218(5) Uani 1 1 d . . . . .
H4A H -0.069635 0.194598 0.539484 0.033 Uiso 1 1 calc R U . . .
H4B H -0.021799 0.095426 0.450507 0.033 Uiso 1 1 calc R U . . .
H4C H -0.072263 0.240432 0.427920 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1143(2) 0.35709(18) 0.46882(15) 0.0180(4) Uani 1 1 d . . . . .
H5A H 0.126787 0.379437 0.535588 0.022 Uiso 1 1 calc R U . . .
H5AB H 0.032218 0.405623 0.455812 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2274(2) 0.38835(18) 0.39044(15) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.1888(2) 0.51816(18) 0.34420(16) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.159235 0.581770 0.396616 0.032 Uiso 1 1 calc R U . . .
H7B H 0.119271 0.512810 0.307079 0.032 Uiso 1 1 calc R U . . .
H7C H 0.263467 0.542634 0.299431 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3510(2) 0.3914(2) 0.43363(17) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.334301 0.456022 0.485559 0.037 Uiso 1 1 calc R U . . .
H8B H 0.419849 0.411885 0.381086 0.037 Uiso 1 1 calc R U . . .
H8C H 0.377469 0.308200 0.461691 0.037 Uiso 1 1 calc R U . . .
C9 C 0.19027(19) 0.06467(18) 0.31021(14) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.28606(19) -0.03837(18) 0.32242(15) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.4021(2) -0.02932(19) 0.37122(15) 0.0187(4) Uani 1 1 d . . . . .
H11 H 0.391963 0.057576 0.399927 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5279(2) -0.0499(2) 0.29547(17) 0.0245(5) Uani 1 1 d . . . . .
H12A H 0.599220 -0.031021 0.326294 0.037 Uiso 1 1 calc R U . . .
H12B H 0.519472 0.006554 0.238785 0.037 Uiso 1 1 calc R U . . .
H12C H 0.545287 -0.138250 0.273034 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4124(2) -0.1268(2) 0.45509(17) 0.0254(5) Uani 1 1 d . . . . .
H13A H 0.479511 -0.109802 0.491314 0.038 Uiso 1 1 calc R U . . .
H13B H 0.434658 -0.212433 0.427049 0.038 Uiso 1 1 calc R U . . .
H13C H 0.329653 -0.120203 0.500325 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2761(2) -0.15534(18) 0.28371(15) 0.0179(4) Uani 1 1 d . . . . .
H14 H 0.338617 -0.226380 0.291974 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1777(2) -0.17086(19) 0.23362(15) 0.0194(4) Uani 1 1 d . . . . .
H15 H 0.171405 -0.252095 0.209717 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0882(2) -0.06680(19) 0.21859(15) 0.0189(4) Uani 1 1 d . . . . .
H16 H 0.022421 -0.077284 0.182311 0.023 Uiso 1 1 calc R U . . .
C17 C 0.09258(19) 0.05333(18) 0.25556(15) 0.0160(4) Uani 1 1 d . . . . .
C18 C -0.0036(2) 0.16404(19) 0.22894(16) 0.0197(4) Uani 1 1 d . . . . .
H18 H 0.004846 0.240648 0.266341 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1433(2) 0.1375(2) 0.25562(17) 0.0245(5) Uani 1 1 d . . . . .
H19A H -0.202274 0.214494 0.245387 0.037 Uiso 1 1 calc R U . . .
H19B H -0.160659 0.111614 0.325077 0.037 Uiso 1 1 calc R U . . .
H19C H -0.155973 0.069407 0.213437 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0281(2) 0.1922(2) 0.11752(16) 0.0247(5) Uani 1 1 d . . . . .
H20A H -0.026346 0.270005 0.102016 0.037 Uiso 1 1 calc R U . . .
H20B H 0.011775 0.121305 0.079864 0.037 Uiso 1 1 calc R U . . .
H20C H 0.118929 0.203191 0.099772 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2770(2) 0.44246(19) 0.10389(15) 0.0185(4) Uani 1 1 d . . . . .
H21 H 0.208592 0.397549 0.096759 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2829(2) 0.55700(19) 0.05716(15) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.220447 0.588817 0.017676 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3820(2) 0.62823(18) 0.06752(14) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.4719(2) 0.57199(19) 0.12628(15) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.540350 0.615142 0.136363 0.021 Uiso 1 1 calc R U . . .
C25 C 0.46052(19) 0.45610(19) 0.16845(15) 0.0180(4) Uani 1 1 d . . . . .
H25 H 0.523783 0.419833 0.205893 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4817(2) 0.8231(2) 0.04300(17) 0.0273(5) Uani 1 1 d . . . . .
H26A H 0.518970 0.861437 -0.018940 0.041 Uiso 1 1 calc R U . . .
H26B H 0.550553 0.772011 0.071661 0.041 Uiso 1 1 calc R U . . .
H26C H 0.437288 0.890083 0.089527 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2969(2) 0.7969(2) -0.03770(17) 0.0282(5) Uani 1 1 d . . . . .
H27A H 0.330292 0.866211 -0.077469 0.042 Uiso 1 1 calc R U . . .
H27B H 0.215463 0.829702 0.004861 0.042 Uiso 1 1 calc R U . . .
H27C H 0.282412 0.731440 -0.081540 0.042 Uiso 1 1 calc R U . . .
B1 B 0.3501(2) 0.2602(2) 0.21501(18) 0.0191(5) Uani 1 1 d . . . . .
H1 H 0.319(2) 0.195(2) 0.1657(17) 0.024(6) Uiso 1 1 d . . . . .
H2 H 0.445(2) 0.221(2) 0.2346(17) 0.026(6) Uiso 1 1 d . . . . .
C28_1 C 0.8561(7) 0.6451(6) 0.1739(5) 0.0309(10) Uani 0.564(16) 1 d D U P A 1
F1_1 F 0.8773(9) 0.7404(6) 0.2271(5) 0.0529(13) Uani 0.564(16) 1 d D U P A 1
F2_1 F 0.9690(5) 0.5950(8) 0.1222(5) 0.0582(15) Uani 0.564(16) 1 d D U P A 1
F3_1 F 0.7914(9) 0.6862(9) 0.0999(6) 0.0368(14) Uani 0.564(16) 1 d D U P A 1
S1_1 S 0.7780(6) 0.5286(5) 0.2516(4) 0.0206(7) Uani 0.564(16) 1 d D U P A 1
O1_1 O 0.8653(7) 0.4840(9) 0.3190(5) 0.0283(13) Uani 0.564(16) 1 d D U P A 1
O2_1 O 0.6588(6) 0.6014(7) 0.2998(6) 0.0296(13) Uani 0.564(16) 1 d D U P A 1
O3_1 O 0.7438(8) 0.4405(11) 0.1907(7) 0.0257(14) Uani 0.564(16) 1 d D U P A 1
C28_2 C 0.8695(9) 0.6291(8) 0.1585(7) 0.0354(13) Uani 0.436(16) 1 d D U P A 2
F1_2 F 0.9266(9) 0.7129(7) 0.1986(8) 0.0484(16) Uani 0.436(16) 1 d D U P A 2
F2_2 F 0.9610(7) 0.5572(7) 0.0957(7) 0.0511(16) Uani 0.436(16) 1 d D U P A 2
F3_2 F 0.7779(12) 0.7068(11) 0.1165(8) 0.0385(18) Uani 0.436(16) 1 d D U P A 2
S1_2 S 0.7868(9) 0.5312(7) 0.2528(5) 0.0288(11) Uani 0.436(16) 1 d D U P A 2
O1_2 O 0.7679(12) 0.4402(14) 0.1794(10) 0.0298(19) Uani 0.436(16) 1 d D U P A 2
O2_2 O 0.8926(10) 0.4757(12) 0.3001(8) 0.0334(17) Uani 0.436(16) 1 d D U P A 2
O3_2 O 0.6880(10) 0.6221(9) 0.3052(8) 0.0364(18) Uani 0.436(16) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.308(3) . ?
N1 C9 1.467(2) . ?
N1 C2 1.536(3) . ?
N2 C25 1.352(3) . ?
N2 C21 1.357(3) . ?
N2 B1 1.574(3) . ?
N3 C23 1.352(3) . ?
N3 C27 1.456(3) . ?
N3 C26 1.459(3) . ?
C1 C6 1.521(3) . ?
C1 B1 1.616(3) . ?
C2 C4 1.525(3) . ?
C2 C3 1.529(3) . ?
C2 C5 1.529(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.539(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.537(3) . ?
C6 C8 1.542(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.407(3) . ?
C9 C10 1.412(3) . ?
C10 C14 1.394(3) . ?
C10 C11 1.523(3) . ?
C11 C12 1.537(3) . ?
C11 C13 1.539(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.525(3) . ?
C18 C19 1.535(3) . ?
C18 C20 1.540(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.369(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.418(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(3) . ?
C24 C25 1.364(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 H1 1.11(2) . ?
B1 H2 1.12(2) . ?
C28_1 F2_1 1.328(7) . ?
C28_1 F1_1 1.336(6) . ?
C28_1 F3_1 1.355(8) . ?
C28_1 S1_1 1.817(6) . ?
S1_1 O3_1 1.403(10) . ?
S1_1 O2_1 1.447(8) . ?
S1_1 O1_1 1.447(7) . ?
C28_2 F1_2 1.333(9) . ?
C28_2 F2_2 1.341(8) . ?
C28_2 F3_2 1.379(10) . ?
C28_2 S1_2 1.830(9) . ?
S1_2 O3_2 1.426(10) . ?
S1_2 O2_2 1.444(11) . ?
S1_2 O1_2 1.477(12) . ?

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
C1 N1 C9 125.01(17) . . ?
C1 N1 C2 114.70(16) . . ?
C9 N1 C2 120.28(15) . . ?
C25 N2 C21 116.96(17) . . ?
C25 N2 B1 121.94(17) . . ?
C21 N2 B1 121.07(17) . . ?
C23 N3 C27 121.10(18) . . ?
C23 N3 C26 122.16(18) . . ?
C27 N3 C26 116.35(17) . . ?
N1 C1 C6 109.92(17) . . ?
N1 C1 B1 122.04(17) . . ?
C6 C1 B1 127.55(17) . . ?
C4 C2 C3 109.37(17) . . ?
C4 C2 C5 112.44(17) . . ?
C3 C2 C5 112.96(17) . . ?
C4 C2 N1 111.18(16) . . ?
C3 C2 N1 110.23(16) . . ?
C5 C2 N1 100.41(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.11(16) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5AB 110.3 . . ?
C6 C5 H5AB 110.3 . . ?
H5A C5 H5AB 108.5 . . ?
C1 C6 C7 114.05(17) . . ?
C1 C6 C5 103.25(16) . . ?
C7 C6 C5 109.17(17) . . ?
C1 C6 C8 108.75(16) . . ?
C7 C6 C8 109.01(17) . . ?
C5 C6 C8 112.59(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 121.85(18) . . ?
C17 C9 N1 118.13(17) . . ?
C10 C9 N1 119.99(17) . . ?
C14 C10 C9 117.57(18) . . ?
C14 C10 C11 117.85(17) . . ?
C9 C10 C11 124.54(18) . . ?
C10 C11 C12 111.11(17) . . ?
C10 C11 C13 111.71(17) . . ?
C12 C11 C13 108.80(17) . . ?
C10 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.86(19) . . ?
C15 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C14 C15 C16 119.42(19) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.63(19) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C9 117.51(18) . . ?
C16 C17 C18 117.91(18) . . ?
C9 C17 C18 124.48(18) . . ?
C17 C18 C19 112.15(17) . . ?
C17 C18 C20 109.52(17) . . ?
C19 C18 C20 109.60(17) . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 123.20(19) . . ?
N2 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 120.18(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C24 122.41(19) . . ?
N3 C23 C22 121.81(18) . . ?
C24 C23 C22 115.78(18) . . ?
C25 C24 C23 120.23(19) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C25 C24 123.61(19) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 B1 C1 112.27(17) . . ?
N2 B1 H1 109.0(12) . . ?
C1 B1 H1 110.5(12) . . ?
N2 B1 H2 107.7(12) . . ?
C1 B1 H2 105.8(12) . . ?
H1 B1 H2 111.5(16) . . ?
F2_1 C28_1 F1_1 107.4(5) . . ?
F2_1 C28_1 F3_1 100.6(6) . . ?
F1_1 C28_1 F3_1 112.5(6) . . ?
F2_1 C28_1 S1_1 112.3(5) . . ?
F1_1 C28_1 S1_1 111.7(4) . . ?
F3_1 C28_1 S1_1 111.9(6) . . ?
O3_1 S1_1 O2_1 106.4(6) . . ?
O3_1 S1_1 O1_1 118.8(7) . . ?
O2_1 S1_1 O1_1 113.3(5) . . ?
O3_1 S1_1 C28_1 108.7(6) . . ?
O2_1 S1_1 C28_1 103.3(4) . . ?
O1_1 S1_1 C28_1 105.2(5) . . ?
F1_2 C28_2 F2_2 107.5(7) . . ?
F1_2 C28_2 F3_2 102.1(8) . . ?
F2_2 C28_2 F3_2 116.2(9) . . ?
F1_2 C28_2 S1_2 111.6(6) . . ?
F2_2 C28_2 S1_2 110.9(6) . . ?
F3_2 C28_2 S1_2 108.4(8) . . ?
O3_2 S1_2 O2_2 119.4(8) . . ?
O3_2 S1_2 O1_2 125.2(8) . . ?
O2_2 S1_2 O1_2 108.6(9) . . ?
O3_2 S1_2 C28_2 102.2(6) . . ?
O2_2 S1_2 C28_2 100.6(7) . . ?
O1_2 S1_2 C28_2 93.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C6 -178.88(16) . . . . ?
C2 N1 C1 C6 0.1(2) . . . . ?
C9 N1 C1 B1 -6.4(3) . . . . ?
C2 N1 C1 B1 172.57(17) . . . . ?
C1 N1 C2 C4 132.05(18) . . . . ?
C9 N1 C2 C4 -48.9(2) . . . . ?
C1 N1 C2 C3 -106.48(19) . . . . ?
C9 N1 C2 C3 72.6(2) . . . . ?
C1 N1 C2 C5 12.9(2) . . . . ?
C9 N1 C2 C5 -168.07(16) . . . . ?
C4 C2 C5 C6 -138.37(18) . . . . ?
C3 C2 C5 C6 97.2(2) . . . . ?
N1 C2 C5 C6 -20.1(2) . . . . ?
N1 C1 C6 C7 -131.45(18) . . . . ?
B1 C1 C6 C7 56.6(3) . . . . ?
N1 C1 C6 C5 -13.1(2) . . . . ?
B1 C1 C6 C5 174.95(18) . . . . ?
N1 C1 C6 C8 106.66(19) . . . . ?
B1 C1 C6 C8 -65.3(2) . . . . ?
C2 C5 C6 C1 20.9(2) . . . . ?
C2 C5 C6 C7 142.57(17) . . . . ?
C2 C5 C6 C8 -96.22(19) . . . . ?
C1 N1 C9 C17 -93.1(2) . . . . ?
C2 N1 C9 C17 87.9(2) . . . . ?
C1 N1 C9 C10 88.7(2) . . . . ?
C2 N1 C9 C10 -90.2(2) . . . . ?
C17 C9 C10 C14 -4.1(3) . . . . ?
N1 C9 C10 C14 173.94(17) . . . . ?
C17 C9 C10 C11 173.33(18) . . . . ?
N1 C9 C10 C11 -8.6(3) . . . . ?
C14 C10 C11 C12 65.6(2) . . . . ?
C9 C10 C11 C12 -111.9(2) . . . . ?
C14 C10 C11 C13 -56.1(2) . . . . ?
C9 C10 C11 C13 126.4(2) . . . . ?
C9 C10 C14 C15 1.0(3) . . . . ?
C11 C10 C14 C15 -176.60(19) . . . . ?
C10 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C9 -1.0(3) . . . . ?
C15 C16 C17 C18 175.58(19) . . . . ?
C10 C9 C17 C16 4.1(3) . . . . ?
N1 C9 C17 C16 -174.02(17) . . . . ?
C10 C9 C17 C18 -172.21(19) . . . . ?
N1 C9 C17 C18 9.7(3) . . . . ?
C16 C17 C18 C19 54.1(3) . . . . ?
C9 C17 C18 C19 -129.6(2) . . . . ?
C16 C17 C18 C20 -67.8(2) . . . . ?
C9 C17 C18 C20 108.5(2) . . . . ?
C25 N2 C21 C22 -0.1(3) . . . . ?
B1 N2 C21 C22 177.87(19) . . . . ?
N2 C21 C22 C23 -1.3(3) . . . . ?
C27 N3 C23 C24 179.26(19) . . . . ?
C26 N3 C23 C24 -8.1(3) . . . . ?
C27 N3 C23 C22 -0.2(3) . . . . ?
C26 N3 C23 C22 172.4(2) . . . . ?
C21 C22 C23 N3 -179.34(19) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
N3 C23 C24 C25 -179.2(2) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C21 N2 C25 C24 1.7(3) . . . . ?
B1 N2 C25 C24 -176.30(19) . . . . ?
C23 C24 C25 N2 -1.8(3) . . . . ?
C25 N2 B1 C1 95.8(2) . . . . ?
C21 N2 B1 C1 -82.1(2) . . . . ?
N1 C1 B1 N2 154.31(18) . . . . ?
C6 C1 B1 N2 -34.6(3) . . . . ?
F2_1 C28_1 S1_1 O3_1 -66.8(7) . . . . ?
F1_1 C28_1 S1_1 O3_1 172.5(7) . . . . ?
F3_1 C28_1 S1_1 O3_1 45.4(9) . . . . ?
F2_1 C28_1 S1_1 O2_1 -179.6(5) . . . . ?
F1_1 C28_1 S1_1 O2_1 59.8(6) . . . . ?
F3_1 C28_1 S1_1 O2_1 -67.3(7) . . . . ?
F2_1 C28_1 S1_1 O1_1 61.4(6) . . . . ?
F1_1 C28_1 S1_1 O1_1 -59.2(6) . . . . ?
F3_1 C28_1 S1_1 O1_1 173.7(6) . . . . ?
F1_2 C28_2 S1_2 O3_2 65.3(8) . . . . ?
F2_2 C28_2 S1_2 O3_2 -175.0(7) . . . . ?
F3_2 C28_2 S1_2 O3_2 -46.4(9) . . . . ?
F1_2 C28_2 S1_2 O2_2 -58.1(8) . . . . ?
F2_2 C28_2 S1_2 O2_2 61.6(9) . . . . ?
F3_2 C28_2 S1_2 O2_2 -169.8(8) . . . . ?
F1_2 C28_2 S1_2 O1_2 -167.7(8) . . . . ?
F2_2 C28_2 S1_2 O1_2 -47.9(9) . . . . ?
F3_2 C28_2 S1_2 O1_2 80.7(10) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.394
_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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1956854'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT906_test_a              
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.766 Check
RESPONSE: the crystal was a thin plate, hence the large K value
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 B K N2, 2(C6 H6)'
_chemical_formula_sum            'C52 H76 B K N2'
_chemical_formula_weight         779.05

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.753(9)
_cell_length_b                   9.854(5)
_cell_length_c                   20.638(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.074(15)
_cell_angle_gamma                90
_cell_volume                     4621(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    7125
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0850
-1.00 -1.00 0.00 0.1370
-2.00 -2.00 1.00 0.1420
1.00 0.00 -2.00 0.0190
-1.00 0.00 2.00 0.0490
1.00 -2.00 0.00 0.1290
1.00 -1.00 2.00 0.1360
-2.00 1.00 -1.00 0.1010
2.00 -1.00 1.00 0.1370
2.00 -2.00 -1.00 0.1130
-2.00 -1.00 -2.00 0.0840
2.00 1.00 2.00 0.1070

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            30179
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.753
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4914
_reflns_number_gt                3711
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

All Hydrogen atoms except the boron-bound H1 were assigned to idealised positions. 
H1 was detected in the Fourier difference map and freely refined. 
The structure is twofold disordered by a C2 rotation around the axis passing through K1 and the center of B1...B1'. 
The ensuing disorder in B1, the carbene C1A and the protonated C1B was modelled with part --1 and occupation factor 0.5 
and the ADPs of B1, C1A and C1B were restrained using SIMU 0.002
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.7067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4914
_refine_ls_number_parameters     279
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
C1A_2 C 0.4488(3) 0.5938(6) 0.7808(4) 0.0151(11) Uani 0.5 1 d . U P A -1
B1_2 B 0.4937(2) 0.5542(4) 0.73801(18) 0.0158(8) Uani 0.5 1 d . U P A -1
H2_2 H 0.4827(14) 0.470(3) 0.7013(15) 0.023(9) Uiso 0.5 1 d . . P B -1
C1B_2 C 0.5568(3) 0.6286(6) 0.7285(4) 0.0141(10) Uani 0.5 1 d . U P A -1
H1_2 H 0.565171 0.692046 0.765635 0.017 Uiso 0.5 1 calc R U P A -1
C2 C 0.55564(7) 0.71048(18) 0.66458(7) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.62112(7) 0.71182(18) 0.64648(8) 0.0244(4) Uani 1 1 d . . . . .
H3A H 0.625351 0.666965 0.604061 0.029 Uiso 1 1 calc R U . . .
H3AB H 0.635609 0.806253 0.643653 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65608(7) 0.63442(17) 0.70044(7) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.51653(7) 0.65818(18) 0.60693(7) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.519909 0.719154 0.569807 0.037 Uiso 1 1 calc R U . . .
H5B H 0.475481 0.655190 0.619026 0.037 Uiso 1 1 calc R U . . .
H5C H 0.529241 0.566817 0.595191 0.037 Uiso 1 1 calc R U . . .
C6 C 0.53537(7) 0.85429(18) 0.67975(8) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.540155 0.912640 0.641942 0.041 Uiso 1 1 calc R U . . .
H6B H 0.559110 0.889955 0.716954 0.041 Uiso 1 1 calc R U . . .
H6C H 0.493835 0.852522 0.690082 0.041 Uiso 1 1 calc R U . . .
C7 C 0.67680(8) 0.73482(18) 0.75431(8) 0.0280(4) Uani 1 1 d . . . . .
H7A H 0.699550 0.807981 0.735467 0.042 Uiso 1 1 calc R U . . .
H7B H 0.701531 0.686976 0.787256 0.042 Uiso 1 1 calc R U . . .
H7C H 0.642474 0.773287 0.774405 0.042 Uiso 1 1 calc R U . . .
C8 C 0.70993(7) 0.56318(18) 0.67592(8) 0.0253(4) Uani 1 1 d . . . . .
H8A H 0.698057 0.506052 0.638614 0.038 Uiso 1 1 calc R U . . .
H8B H 0.727980 0.506543 0.710580 0.038 Uiso 1 1 calc R U . . .
H8C H 0.738419 0.631088 0.662777 0.038 Uiso 1 1 calc R U . . .
C9 C 0.62031(6) 0.40315(16) 0.74015(7) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.61890(6) 0.29848(17) 0.69287(7) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.62653(7) 0.16363(18) 0.71228(8) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.626838 0.094367 0.680283 0.028 Uiso 1 1 calc R U . . .
C12 C 0.63364(7) 0.12886(18) 0.77713(8) 0.0259(4) Uani 1 1 d . . . . .
H12 H 0.637084 0.036316 0.789661 0.031 Uiso 1 1 calc R U . . .
C13 C 0.63570(8) 0.23024(18) 0.82360(8) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.640536 0.206228 0.868149 0.031 Uiso 1 1 calc R U . . .
C14 C 0.63083(7) 0.36673(17) 0.80653(7) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.60813(7) 0.32616(18) 0.62055(7) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.608345 0.426692 0.613954 0.025 Uiso 1 1 calc R U . . .
C16 C 0.65668(8) 0.26463(19) 0.58066(8) 0.0288(4) Uani 1 1 d . . . . .
H16A H 0.652023 0.297018 0.535785 0.043 Uiso 1 1 calc R U . . .
H16B H 0.653660 0.165443 0.581300 0.043 Uiso 1 1 calc R U . . .
H16C H 0.695303 0.292219 0.599479 0.043 Uiso 1 1 calc R U . . .
C17 C 0.54800(7) 0.27213(19) 0.59538(8) 0.0267(4) Uani 1 1 d . . . . .
H17A H 0.542208 0.291900 0.548938 0.040 Uiso 1 1 calc R U . . .
H17B H 0.516917 0.316124 0.618884 0.040 Uiso 1 1 calc R U . . .
H17C H 0.546440 0.173808 0.602214 0.040 Uiso 1 1 calc R U . . .
C18 C 0.64207(7) 0.47398(17) 0.85876(7) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.628216 0.563597 0.841076 0.026 Uiso 1 1 calc R U . . .
C19 C 0.61105(8) 0.44593(18) 0.92155(7) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.568854 0.432836 0.911416 0.040 Uiso 1 1 calc R U . . .
H19B H 0.616868 0.523151 0.951123 0.040 Uiso 1 1 calc R U . . .
H19C H 0.627590 0.363885 0.942235 0.040 Uiso 1 1 calc R U . . .
C20 C 0.70892(7) 0.4826(2) 0.87471(8) 0.0308(4) Uani 1 1 d . . . . .
H20A H 0.729320 0.495581 0.834533 0.046 Uiso 1 1 calc R U . . .
H20B H 0.722553 0.398398 0.895811 0.046 Uiso 1 1 calc R U . . .
H20C H 0.717391 0.559404 0.903911 0.046 Uiso 1 1 calc R U . . .
C1_1 C 0.82262(7) 0.41152(19) 0.57720(7) 0.0262(4) Uani 1 1 d . . . . .
H1_1 H 0.798465 0.355508 0.602170 0.031 Uiso 1 1 calc R U . . .
N1_1 N 0.61046(5) 0.53942(13) 0.72065(6) 0.0163(3) Uani 1 1 d . . . . .
K1_1 K 0.500000 0.23670(6) 0.750000 0.02720(15) Uani 1 2 d S T P . .
C2_1 C 0.79715(7) 0.50702(19) 0.53525(7) 0.0266(4) Uani 1 1 d . . . . .
H2_1 H 0.755544 0.516172 0.531305 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.83231(8) 0.58920(19) 0.49904(7) 0.0268(4) Uani 1 1 d . . . . .
H3_1 H 0.814925 0.654926 0.470305 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.89300(8) 0.5751(2) 0.50492(8) 0.0297(4) Uani 1 1 d . . . . .
H4_1 H 0.917246 0.631405 0.480184 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.91828(8) 0.4795(2) 0.54664(8) 0.0304(4) Uani 1 1 d . . . . .
H5_1 H 0.959863 0.469961 0.550525 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.88304(8) 0.39755(19) 0.58282(8) 0.0272(4) Uani 1 1 d . . . . .
H6_1 H 0.900432 0.331718 0.611490 0.033 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
C1A_2 B1_2 1.439(11) . ?
B1_2 C1B_2 1.633(9) . ?
B1_2 K1_1 3.141(4) . ?
B1_2 H2_2 1.14(3) . ?
C1B_2 N1_1 1.520(8) . ?
C1B_2 C2 1.545(8) . ?
C1B_2 H1_2 1.0000 . ?
C2 C6 1.528(2) . ?
C2 C5 1.536(2) . ?
C2 C3 1.555(2) . ?
C3 C4 1.536(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 N1_1 1.474(2) . ?
C4 C8 1.522(2) . ?
C4 C7 1.543(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1_1 1.416(2) . ?
C9 C10 1.419(2) . ?
C9 C14 1.424(2) . ?
C9 K1_1 3.2069(18) . ?
C10 C11 1.396(2) . ?
C10 C15 1.524(2) . ?
C10 K1_1 3.0695(18) . ?
C11 C12 1.383(2) . ?
C11 K1_1 3.107(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(2) . ?
C12 K1_1 3.241(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 K1_1 3.368(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.521(2) . ?
C14 K1_1 3.3899(19) . ?
C15 C17 1.532(2) . ?
C15 C16 1.537(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 K1_1 3.446(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.534(2) . ?
C18 C20 1.541(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1_1 C6_1 1.380(2) . ?
C1_1 C2_1 1.385(2) . ?
C1_1 H1_1 0.9500 . ?
K1_1 H2_2 2.53(3) . ?
C2_1 C3_1 1.385(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.387(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.381(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.384(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A_2 B1_2 C1B_2 127.5(4) . . ?
C1A_2 B1_2 K1_1 104.6(3) . . ?
C1B_2 B1_2 K1_1 114.8(3) . . ?
C1A_2 B1_2 H2_2 117.8(16) . . ?
C1B_2 B1_2 H2_2 114.1(16) . . ?
K1_1 B1_2 H2_2 48.5(16) . . ?
N1_1 C1B_2 C2 100.8(5) . . ?
N1_1 C1B_2 B1_2 118.0(4) . . ?
C2 C1B_2 B1_2 111.3(5) . . ?
N1_1 C1B_2 H1_2 108.7 . . ?
C2 C1B_2 H1_2 108.7 . . ?
B1_2 C1B_2 H1_2 108.7 . . ?
C6 C2 C5 107.53(13) . . ?
C6 C2 C1B_2 107.5(3) . . ?
C5 C2 C1B_2 117.9(2) . . ?
C6 C2 C3 110.18(14) . . ?
C5 C2 C3 109.85(13) . . ?
C1B_2 C2 C3 103.7(3) . . ?
C4 C3 C2 106.69(12) . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3AB 110.4 . . ?
C2 C3 H3AB 110.4 . . ?
H3A C3 H3AB 108.6 . . ?
N1_1 C4 C8 113.12(14) . . ?
N1_1 C4 C3 100.10(12) . . ?
C8 C4 C3 112.50(13) . . ?
N1_1 C4 C7 113.32(12) . . ?
C8 C4 C7 108.36(13) . . ?
C3 C4 C7 109.29(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1_1 C9 C10 119.77(13) . . ?
N1_1 C9 C14 121.89(14) . . ?
C10 C9 C14 118.34(15) . . ?
N1_1 C9 K1_1 112.36(9) . . ?
C10 C9 K1_1 71.58(9) . . ?
C14 C9 K1_1 84.85(9) . . ?
C11 C10 C9 119.79(14) . . ?
C11 C10 C15 117.54(14) . . ?
C9 C10 C15 122.67(15) . . ?
C11 C10 K1_1 78.44(9) . . ?
C9 C10 K1_1 82.41(9) . . ?
C15 C10 K1_1 108.23(9) . . ?
C12 C11 C10 121.33(15) . . ?
C12 C11 K1_1 82.92(10) . . ?
C10 C11 K1_1 75.45(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
K1_1 C11 H11 112.5 . . ?
C11 C12 C13 119.33(16) . . ?
C11 C12 K1_1 72.03(10) . . ?
C13 C12 K1_1 83.08(10) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
K1_1 C12 H12 115.1 . . ?
C12 C13 C14 121.48(15) . . ?
C12 C13 K1_1 72.84(10) . . ?
C14 C13 K1_1 79.00(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
K1_1 C13 H13 119.8 . . ?
C13 C14 C9 119.58(14) . . ?
C13 C14 C18 118.90(14) . . ?
C9 C14 C18 121.32(15) . . ?
C13 C14 K1_1 77.21(10) . . ?
C9 C14 K1_1 70.42(8) . . ?
C18 C14 K1_1 128.13(10) . . ?
C10 C15 C17 111.32(13) . . ?
C10 C15 C16 111.80(13) . . ?
C17 C15 C16 109.60(13) . . ?
C10 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 K1_1 92.45(9) . . ?
C15 C17 H17A 109.5 . . ?
K1_1 C17 H17A 153.3 . . ?
C15 C17 H17B 109.5 . . ?
K1_1 C17 H17B 46.6 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
K1_1 C17 H17C 75.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 113.96(14) . . ?
C14 C18 C20 108.43(13) . . ?
C19 C18 C20 108.85(13) . . ?
C14 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6_1 C1_1 C2_1 120.13(16) . . ?
C6_1 C1_1 H1_1 119.9 . . ?
C2_1 C1_1 H1_1 119.9 . . ?
C9 N1_1 C4 125.41(12) . . ?
C9 N1_1 C1B_2 129.3(3) . . ?
C4 N1_1 C1B_2 104.2(3) . . ?
C10 K1_1 C10 157.12(7) . 2_656 ?
C10 K1_1 C11 171.82(4) . 2_656 ?
C10 K1_1 C11 26.12(5) 2_656 2_656 ?
C10 K1_1 C11 26.12(5) . . ?
C10 K1_1 C11 171.82(4) 2_656 . ?
C11 K1_1 C11 153.20(7) 2_656 . ?
C10 K1_1 B1_2 79.03(10) . . ?
C10 K1_1 B1_2 78.18(10) 2_656 . ?
C11 K1_1 B1_2 102.21(10) 2_656 . ?
C11 K1_1 B1_2 104.49(10) . . ?
C10 K1_1 C9 26.02(4) . . ?
C10 K1_1 C9 134.09(5) 2_656 . ?
C11 K1_1 C9 160.04(5) 2_656 . ?
C11 K1_1 C9 45.34(5) . . ?
B1_2 K1_1 C9 61.39(10) . . ?
C10 K1_1 C9 134.09(5) . 2_656 ?
C10 K1_1 C9 26.02(4) 2_656 2_656 ?
C11 K1_1 C9 45.34(5) 2_656 2_656 ?
C11 K1_1 C9 160.04(5) . 2_656 ?
B1_2 K1_1 C9 57.31(10) . 2_656 ?
C9 K1_1 C9 118.48(7) . 2_656 ?
C10 K1_1 C12 45.04(5) . . ?
C10 K1_1 C12 146.79(4) 2_656 . ?
C11 K1_1 C12 138.94(5) 2_656 . ?
C11 K1_1 C12 25.04(4) . . ?
B1_2 K1_1 C12 112.25(9) . . ?
C9 K1_1 C12 51.87(5) . . ?
C9 K1_1 C12 162.32(4) 2_656 . ?
C10 K1_1 C12 146.79(4) . 2_656 ?
C10 K1_1 C12 45.04(5) 2_656 2_656 ?
C11 K1_1 C12 25.04(4) 2_656 2_656 ?
C11 K1_1 C12 138.94(5) . 2_656 ?
B1_2 K1_1 C12 105.92(9) . 2_656 ?
C9 K1_1 C12 162.32(4) . 2_656 ?
C9 K1_1 C12 51.87(5) 2_656 2_656 ?
C12 K1_1 C12 141.72(7) . 2_656 ?
C10 K1_1 C13 129.50(5) . 2_656 ?
C10 K1_1 C13 51.05(5) 2_656 2_656 ?
C11 K1_1 C13 43.05(5) 2_656 2_656 ?
C11 K1_1 C13 136.22(5) . 2_656 ?
B1_2 K1_1 C13 86.92(7) . 2_656 ?
C9 K1_1 C13 138.25(5) . 2_656 ?
C9 K1_1 C13 43.38(4) 2_656 2_656 ?
C12 K1_1 C13 154.24(5) . 2_656 ?
C12 K1_1 C13 24.08(4) 2_656 2_656 ?
C10 K1_1 C13 51.05(5) . . ?
C10 K1_1 C13 129.50(5) 2_656 . ?
C11 K1_1 C13 136.22(5) 2_656 . ?
C11 K1_1 C13 43.05(5) . . ?
B1_2 K1_1 C13 95.24(8) . . ?
C9 K1_1 C13 43.38(4) . . ?
C9 K1_1 C13 138.25(5) 2_656 . ?
C12 K1_1 C13 24.08(4) . . ?
C12 K1_1 C13 154.24(5) 2_656 . ?
C13 K1_1 C13 177.83(6) 2_656 . ?
C10 K1_1 C14 124.65(5) . 2_656 ?
C10 K1_1 C14 44.06(4) 2_656 2_656 ?
C11 K1_1 C14 50.61(5) 2_656 2_656 ?
C11 K1_1 C14 144.07(4) . 2_656 ?
B1_2 K1_1 C14 63.94(8) . 2_656 ?
C9 K1_1 C14 121.44(5) . 2_656 ?
C9 K1_1 C14 24.73(4) 2_656 2_656 ?
C12 K1_1 C14 169.02(4) . 2_656 ?
C12 K1_1 C14 42.79(5) 2_656 2_656 ?
C13 K1_1 C14 23.79(4) 2_656 2_656 ?
C13 K1_1 C14 158.32(5) . 2_656 ?
C10 K1_1 H2_2 77.8(7) . . ?
C10 K1_1 H2_2 81.4(7) 2_656 . ?
C11 K1_1 H2_2 100.6(7) 2_656 . ?
C11 K1_1 H2_2 103.7(7) . . ?
B1_2 K1_1 H2_2 19.7(7) . . ?
C9 K1_1 H2_2 68.0(7) . . ?
C9 K1_1 H2_2 56.3(7) 2_656 . ?
C12 K1_1 H2_2 119.4(7) . . ?
C12 K1_1 H2_2 96.0(7) 2_656 . ?
C13 K1_1 H2_2 73.7(7) 2_656 . ?
C13 K1_1 H2_2 108.4(7) . . ?
C14 K1_1 H2_2 53.5(7) 2_656 . ?
C1_1 C2_1 C3_1 120.01(16) . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 119.72(17) . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C5_1 C4_1 C3_1 120.14(16) . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C4_1 C5_1 C6_1 120.03(16) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C1_1 C6_1 C5_1 119.97(17) . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?

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
C1A_2 B1_2 C1B_2 N1_1 140.0(4) . . . . ?
K1_1 B1_2 C1B_2 N1_1 5.0(6) . . . . ?
C1A_2 B1_2 C1B_2 C2 -104.2(6) . . . . ?
K1_1 B1_2 C1B_2 C2 120.9(3) . . . . ?
N1_1 C1B_2 C2 C6 -143.6(2) . . . . ?
B1_2 C1B_2 C2 C6 90.4(4) . . . . ?
N1_1 C1B_2 C2 C5 94.7(3) . . . . ?
B1_2 C1B_2 C2 C5 -31.3(5) . . . . ?
N1_1 C1B_2 C2 C3 -26.9(3) . . . . ?
B1_2 C1B_2 C2 C3 -152.9(4) . . . . ?
C6 C2 C3 C4 113.83(15) . . . . ?
C5 C2 C3 C4 -127.90(15) . . . . ?
C1B_2 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 N1_1 29.41(16) . . . . ?
C2 C3 C4 C8 149.77(14) . . . . ?
C2 C3 C4 C7 -89.82(16) . . . . ?
N1_1 C9 C10 C11 -177.74(13) . . . . ?
C14 C9 C10 C11 1.3(2) . . . . ?
K1_1 C9 C10 C11 -71.98(13) . . . . ?
N1_1 C9 C10 C15 1.1(2) . . . . ?
C14 C9 C10 C15 -179.86(14) . . . . ?
K1_1 C9 C10 C15 106.82(14) . . . . ?
N1_1 C9 C10 K1_1 -105.75(12) . . . . ?
C14 C9 C10 K1_1 73.31(13) . . . . ?
C9 C10 C11 C12 2.1(2) . . . . ?
C15 C10 C11 C12 -176.80(14) . . . . ?
K1_1 C10 C11 C12 -72.12(15) . . . . ?
C9 C10 C11 K1_1 74.18(13) . . . . ?
C15 C10 C11 K1_1 -104.68(13) . . . . ?
C10 C11 C12 C13 -2.7(3) . . . . ?
K1_1 C11 C12 C13 -70.89(15) . . . . ?
C10 C11 C12 K1_1 68.16(14) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
K1_1 C12 C13 C14 -64.96(16) . . . . ?
C11 C12 C13 K1_1 64.88(14) . . . . ?
C12 C13 C14 C9 3.5(2) . . . . ?
K1_1 C13 C14 C9 -58.40(13) . . . . ?
C12 C13 C14 C18 -171.41(15) . . . . ?
K1_1 C13 C14 C18 126.72(13) . . . . ?
C12 C13 C14 K1_1 61.87(15) . . . . ?
N1_1 C9 C14 C13 175.02(14) . . . . ?
C10 C9 C14 C13 -4.0(2) . . . . ?
K1_1 C9 C14 C13 61.83(14) . . . . ?
N1_1 C9 C14 C18 -10.2(2) . . . . ?
C10 C9 C14 C18 170.73(14) . . . . ?
K1_1 C9 C14 C18 -123.42(14) . . . . ?
N1_1 C9 C14 K1_1 113.19(13) . . . . ?
C10 C9 C14 K1_1 -65.85(12) . . . . ?
C11 C10 C15 C17 68.21(18) . . . . ?
C9 C10 C15 C17 -110.62(17) . . . . ?
K1_1 C10 C15 C17 -17.99(15) . . . . ?
C11 C10 C15 C16 -54.74(19) . . . . ?
C9 C10 C15 C16 126.43(16) . . . . ?
K1_1 C10 C15 C16 -140.94(12) . . . . ?
C10 C15 C17 K1_1 15.16(13) . . . . ?
C16 C15 C17 K1_1 139.36(12) . . . . ?
C13 C14 C18 C19 -46.6(2) . . . . ?
C9 C14 C18 C19 138.64(15) . . . . ?
K1_1 C14 C18 C19 49.85(18) . . . . ?
C13 C14 C18 C20 74.82(19) . . . . ?
C9 C14 C18 C20 -99.97(17) . . . . ?
K1_1 C14 C18 C20 171.23(10) . . . . ?
C10 C9 N1_1 C4 -87.54(18) . . . . ?
C14 C9 N1_1 C4 93.43(18) . . . . ?
K1_1 C9 N1_1 C4 -168.43(10) . . . . ?
C10 C9 N1_1 C1B_2 106.4(4) . . . . ?
C14 C9 N1_1 C1B_2 -72.6(4) . . . . ?
K1_1 C9 N1_1 C1B_2 25.6(4) . . . . ?
C8 C4 N1_1 C9 23.35(19) . . . . ?
C3 C4 N1_1 C9 143.26(14) . . . . ?
C7 C4 N1_1 C9 -100.50(17) . . . . ?
C8 C4 N1_1 C1B_2 -167.8(3) . . . . ?
C3 C4 N1_1 C1B_2 -47.8(3) . . . . ?
C7 C4 N1_1 C1B_2 68.4(3) . . . . ?
C2 C1B_2 N1_1 C9 -143.9(2) . . . . ?
B1_2 C1B_2 N1_1 C9 -22.5(7) . . . . ?
C2 C1B_2 N1_1 C4 47.8(3) . . . . ?
B1_2 C1B_2 N1_1 C4 169.2(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.3(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.1(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.3(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.1(3) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.047


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1956853'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT356_test_a              
;
PROBLEM: Short  X-BH3 distance      B1       - H1       .       1.10 Ang.
RESPONSE: H1 was located in the difference Fourier map and freely refined
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 B F3 N O3 S'
_chemical_formula_sum            'C21 H33 B F3 N O3 S'
_chemical_formula_weight         447.35

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'

_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                   8.2118(7)
_cell_length_b                   16.9590(13)
_cell_length_c                   16.6506(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.196(3)
_cell_angle_gamma                90
_cell_volume                     2309.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    6373
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.225
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.2010
1.00 -1.00 -1.00 0.1020
0.00 -1.00 0.00 0.0760
0.00 1.00 0.00 0.1290
-1.00 -1.00 1.00 0.1110
1.00 1.00 -1.00 0.0910
0.00 0.00 -1.00 0.1700
0.00 0.00 1.00 0.0890
-1.00 1.00 -1.00 0.1870
1.00 -1.00 1.00 0.0750
-1.00 0.00 -1.00 0.1720
0.00 1.00 1.00 0.1150
0.00 -1.00 -1.00 0.1110
1.00 1.00 1.00 0.0800
-1.00 -1.00 -1.00 0.1580

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            41839
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4544
_reflns_number_gt                3643
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.2689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4544
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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
H1 H 0.221(2) 0.5929(10) 0.2950(10) 0.017(5) Uiso 1 1 d . . . . .
B1 B 0.3106(2) 0.64059(12) 0.30486(11) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.273(2) 0.6948(10) 0.2691(10) 0.015(4) Uiso 1 1 d . . . . .
S1_1 S 0.20183(5) 0.69635(2) 0.44422(2) 0.01458(11) Uani 1 1 d . . . . .
F1_1 F 0.27552(15) 0.57402(7) 0.53551(7) 0.0401(3) Uani 1 1 d . . . . .
C1_1 C 0.1456(2) 0.60751(11) 0.49686(11) 0.0232(4) Uani 1 1 d . . . . .
O2_1 O 0.05818(14) 0.71998(7) 0.39605(7) 0.0197(3) Uani 1 1 d . . . . .
F2_1 F 0.07443(13) 0.55519(6) 0.44564(7) 0.0283(3) Uani 1 1 d . . . . .
O3_1 O 0.27238(15) 0.74655(8) 0.50629(7) 0.0247(3) Uani 1 1 d . . . . .
F3_1 F 0.04079(15) 0.62561(7) 0.55032(7) 0.0389(3) Uani 1 1 d . . . . .
O1_1 O 0.33179(13) 0.66485(7) 0.39571(7) 0.0195(3) Uani 1 1 d . . . . .
C1_2 C 0.49172(19) 0.62169(9) 0.28255(9) 0.0125(3) Uani 1 1 d . . . . .
N2_2 N 0.52581(15) 0.57239(8) 0.22668(8) 0.0113(3) Uani 1 1 d . . . . .
C3_2 C 0.70645(19) 0.57051(10) 0.20959(10) 0.0151(4) Uani 1 1 d . . . . .
C4_2 C 0.7703(2) 0.64296(10) 0.25698(10) 0.0179(4) Uani 1 1 d . . . . .
H4A_2 H 0.781402 0.687998 0.220048 0.022 Uiso 1 1 calc R U . . .
H4AB_2 H 0.878814 0.631758 0.285610 0.022 Uiso 1 1 calc R U . . .
C5_2 C 0.64565(19) 0.66261(10) 0.31800(10) 0.0153(4) Uani 1 1 d . . . . .
C6_2 C 0.6940(2) 0.62765(11) 0.40187(10) 0.0216(4) Uani 1 1 d . . . . .
H6A_2 H 0.710474 0.570671 0.397117 0.032 Uiso 1 1 calc R U . . .
H6B_2 H 0.606775 0.637693 0.437025 0.032 Uiso 1 1 calc R U . . .
H6C_2 H 0.795563 0.652294 0.424996 0.032 Uiso 1 1 calc R U . . .
C7_2 C 0.6219(2) 0.75188(10) 0.32485(11) 0.0225(4) Uani 1 1 d . . . . .
H7A_2 H 0.578067 0.772959 0.272493 0.034 Uiso 1 1 calc R U . . .
H7B_2 H 0.727236 0.776899 0.341234 0.034 Uiso 1 1 calc R U . . .
H7C_2 H 0.545095 0.762873 0.365200 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.7233(2) 0.57833(11) 0.11983(10) 0.0196(4) Uani 1 1 d . . . . .
H8A_2 H 0.662902 0.535645 0.090803 0.029 Uiso 1 1 calc R U . . .
H8B_2 H 0.839104 0.575118 0.110144 0.029 Uiso 1 1 calc R U . . .
H8C_2 H 0.678913 0.629267 0.100632 0.029 Uiso 1 1 calc R U . . .
C9_2 C 0.7856(2) 0.49348(11) 0.23938(11) 0.0230(4) Uani 1 1 d . . . . .
H9A_2 H 0.730393 0.449183 0.210601 0.034 Uiso 1 1 calc R U . . .
H9B_2 H 0.776096 0.487936 0.297352 0.034 Uiso 1 1 calc R U . . .
H9C_2 H 0.901414 0.493724 0.229367 0.034 Uiso 1 1 calc R U . . .
C10_3 C 0.40312(18) 0.52142(9) 0.18390(9) 0.0113(3) Uani 1 1 d . . . . .
C11_3 C 0.31785(19) 0.54931(9) 0.11294(9) 0.0128(3) Uani 1 1 d . . . . .
C12_3 C 0.2049(2) 0.49860(10) 0.07259(10) 0.0157(4) Uani 1 1 d . . . . .
H12_3 H 0.144684 0.516081 0.024455 0.019 Uiso 1 1 calc R U . . .
C13_3 C 0.1781(2) 0.42366(10) 0.10071(10) 0.0180(4) Uani 1 1 d . . . . .
H13_3 H 0.103637 0.389388 0.070932 0.022 Uiso 1 1 calc R U . . .
C14_3 C 0.2598(2) 0.39859(10) 0.17232(10) 0.0176(4) Uani 1 1 d . . . . .
H14_3 H 0.238921 0.347293 0.191884 0.021 Uiso 1 1 calc R U . . .
C15_3 C 0.37212(19) 0.44684(10) 0.21641(10) 0.0136(3) Uani 1 1 d . . . . .
C16_3 C 0.3340(2) 0.63199(10) 0.07911(10) 0.0167(4) Uani 1 1 d . . . . .
H16_3 H 0.422875 0.660021 0.112855 0.020 Uiso 1 1 calc R U . . .
C17_3 C 0.3796(2) 0.63013(11) -0.00810(10) 0.0235(4) Uani 1 1 d . . . . .
H17A_3 H 0.289046 0.607478 -0.043041 0.035 Uiso 1 1 calc R U . . .
H17B_3 H 0.477751 0.597803 -0.011155 0.035 Uiso 1 1 calc R U . . .
H17C_3 H 0.401101 0.683915 -0.025884 0.035 Uiso 1 1 calc R U . . .
C18_3 C 0.1748(2) 0.67824(11) 0.08326(11) 0.0243(4) Uani 1 1 d . . . . .
H18A_3 H 0.190062 0.732519 0.065192 0.036 Uiso 1 1 calc R U . . .
H18B_3 H 0.145020 0.678672 0.138945 0.036 Uiso 1 1 calc R U . . .
H18C_3 H 0.087297 0.653128 0.048294 0.036 Uiso 1 1 calc R U . . .
C19_3 C 0.4422(2) 0.41838(10) 0.29922(10) 0.0160(4) Uani 1 1 d . . . . .
H19_3 H 0.523327 0.458268 0.322013 0.019 Uiso 1 1 calc R U . . .
C20_3 C 0.5300(2) 0.33874(10) 0.29497(11) 0.0212(4) Uani 1 1 d . . . . .
H20A_3 H 0.452748 0.299000 0.271830 0.032 Uiso 1 1 calc R U . . .
H20B_3 H 0.572373 0.322517 0.349366 0.032 Uiso 1 1 calc R U . . .
H20C_3 H 0.620770 0.343889 0.260981 0.032 Uiso 1 1 calc R U . . .
C21_3 C 0.3059(2) 0.41206(11) 0.35582(11) 0.0255(4) Uani 1 1 d . . . . .
H21A_3 H 0.248233 0.462582 0.357051 0.038 Uiso 1 1 calc R U . . .
H21B_3 H 0.353423 0.398841 0.410263 0.038 Uiso 1 1 calc R U . . .
H21C_3 H 0.228758 0.370723 0.336369 0.038 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
B1 O1_1 1.562(2) . ?
B1 C1_2 1.598(2) . ?
B1 H1 1.094(18) . ?
B1 H2 1.122(17) . ?
S1_1 O3_1 1.4213(12) . ?
S1_1 O2_1 1.4227(12) . ?
S1_1 O1_1 1.4943(12) . ?
S1_1 C1_1 1.8232(19) . ?
F1_1 C1_1 1.323(2) . ?
C1_1 F3_1 1.329(2) . ?
C1_1 F2_1 1.329(2) . ?
C1_2 N2_2 1.300(2) . ?
C1_2 C5_2 1.514(2) . ?
N2_2 C10_3 1.4628(19) . ?
N2_2 C3_2 1.536(2) . ?
C3_2 C8_2 1.519(2) . ?
C3_2 C9_2 1.522(2) . ?
C3_2 C4_2 1.527(2) . ?
C4_2 C5_2 1.543(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C7_2 1.532(2) . ?
C5_2 C6_2 1.536(2) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_3 C11_3 1.400(2) . ?
C10_3 C15_3 1.408(2) . ?
C11_3 C12_3 1.392(2) . ?
C11_3 C16_3 1.521(2) . ?
C12_3 C13_3 1.379(2) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.381(2) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.392(2) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C19_3 1.524(2) . ?
C16_3 C18_3 1.532(2) . ?
C16_3 C17_3 1.532(2) . ?
C16_3 H16_3 1.0000 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
C19_3 C21_3 1.531(2) . ?
C19_3 C20_3 1.535(2) . ?
C19_3 H19_3 1.0000 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 B1 C1_2 104.67(13) . . ?
O1_1 B1 H1 110.8(9) . . ?
C1_2 B1 H1 116.2(9) . . ?
O1_1 B1 H2 107.4(9) . . ?
C1_2 B1 H2 104.8(9) . . ?
H1 B1 H2 112.3(12) . . ?
O3_1 S1_1 O2_1 120.25(8) . . ?
O3_1 S1_1 O1_1 110.07(7) . . ?
O2_1 S1_1 O1_1 113.10(7) . . ?
O3_1 S1_1 C1_1 104.46(8) . . ?
O2_1 S1_1 C1_1 105.70(8) . . ?
O1_1 S1_1 C1_1 100.89(8) . . ?
F1_1 C1_1 F3_1 108.42(15) . . ?
F1_1 C1_1 F2_1 108.29(15) . . ?
F3_1 C1_1 F2_1 108.07(15) . . ?
F1_1 C1_1 S1_1 111.12(12) . . ?
F3_1 C1_1 S1_1 109.80(13) . . ?
F2_1 C1_1 S1_1 111.04(12) . . ?
S1_1 O1_1 B1 126.51(10) . . ?
N2_2 C1_2 C5_2 110.33(14) . . ?
N2_2 C1_2 B1 124.10(14) . . ?
C5_2 C1_2 B1 125.40(14) . . ?
C1_2 N2_2 C10_3 123.03(13) . . ?
C1_2 N2_2 C3_2 114.84(13) . . ?
C10_3 N2_2 C3_2 122.12(12) . . ?
C8_2 C3_2 C9_2 108.73(14) . . ?
C8_2 C3_2 C4_2 112.36(14) . . ?
C9_2 C3_2 C4_2 113.92(14) . . ?
C8_2 C3_2 N2_2 110.86(13) . . ?
C9_2 C3_2 N2_2 110.41(13) . . ?
C4_2 C3_2 N2_2 100.36(12) . . ?
C3_2 C4_2 C5_2 107.26(13) . . ?
C3_2 C4_2 H4A_2 110.3 . . ?
C5_2 C4_2 H4A_2 110.3 . . ?
C3_2 C4_2 H4AB_2 110.3 . . ?
C5_2 C4_2 H4AB_2 110.3 . . ?
H4A_2 C4_2 H4AB_2 108.5 . . ?
C1_2 C5_2 C7_2 111.98(14) . . ?
C1_2 C5_2 C6_2 108.40(13) . . ?
C7_2 C5_2 C6_2 109.75(14) . . ?
C1_2 C5_2 C4_2 102.98(13) . . ?
C7_2 C5_2 C4_2 111.05(14) . . ?
C6_2 C5_2 C4_2 112.53(14) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C5_2 C7_2 H7A_2 109.5 . . ?
C5_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C5_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C3_2 C9_2 H9A_2 109.5 . . ?
C3_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C3_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C11_3 C10_3 C15_3 122.28(14) . . ?
C11_3 C10_3 N2_2 118.76(14) . . ?
C15_3 C10_3 N2_2 118.95(14) . . ?
C12_3 C11_3 C10_3 117.32(15) . . ?
C12_3 C11_3 C16_3 117.85(14) . . ?
C10_3 C11_3 C16_3 124.76(14) . . ?
C13_3 C12_3 C11_3 121.68(15) . . ?
C13_3 C12_3 H12_3 119.2 . . ?
C11_3 C12_3 H12_3 119.2 . . ?
C12_3 C13_3 C14_3 119.79(15) . . ?
C12_3 C13_3 H13_3 120.1 . . ?
C14_3 C13_3 H13_3 120.1 . . ?
C13_3 C14_3 C15_3 121.42(16) . . ?
C13_3 C14_3 H14_3 119.3 . . ?
C15_3 C14_3 H14_3 119.3 . . ?
C14_3 C15_3 C10_3 117.36(15) . . ?
C14_3 C15_3 C19_3 117.97(15) . . ?
C10_3 C15_3 C19_3 124.48(14) . . ?
C11_3 C16_3 C18_3 110.60(14) . . ?
C11_3 C16_3 C17_3 111.64(14) . . ?
C18_3 C16_3 C17_3 109.64(14) . . ?
C11_3 C16_3 H16_3 108.3 . . ?
C18_3 C16_3 H16_3 108.3 . . ?
C17_3 C16_3 H16_3 108.3 . . ?
C16_3 C17_3 H17A_3 109.5 . . ?
C16_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C16_3 C17_3 H17C_3 109.5 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C16_3 C18_3 H18A_3 109.5 . . ?
C16_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
C16_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
C15_3 C19_3 C21_3 110.01(14) . . ?
C15_3 C19_3 C20_3 112.16(14) . . ?
C21_3 C19_3 C20_3 109.84(14) . . ?
C15_3 C19_3 H19_3 108.2 . . ?
C21_3 C19_3 H19_3 108.2 . . ?
C20_3 C19_3 H19_3 108.2 . . ?
C19_3 C20_3 H20A_3 109.5 . . ?
C19_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
C19_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C19_3 C21_3 H21A_3 109.5 . . ?
C19_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
C19_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?

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
O3_1 S1_1 C1_1 F1_1 -60.55(14) . . . . ?
O2_1 S1_1 C1_1 F1_1 171.65(12) . . . . ?
O1_1 S1_1 C1_1 F1_1 53.68(14) . . . . ?
O3_1 S1_1 C1_1 F3_1 59.39(14) . . . . ?
O2_1 S1_1 C1_1 F3_1 -68.41(14) . . . . ?
O1_1 S1_1 C1_1 F3_1 173.62(12) . . . . ?
O3_1 S1_1 C1_1 F2_1 178.85(12) . . . . ?
O2_1 S1_1 C1_1 F2_1 51.05(14) . . . . ?
O1_1 S1_1 C1_1 F2_1 -66.92(13) . . . . ?
O3_1 S1_1 O1_1 B1 -150.98(13) . . . . ?
O2_1 S1_1 O1_1 B1 -13.35(16) . . . . ?
C1_1 S1_1 O1_1 B1 99.09(14) . . . . ?
C1_2 B1 O1_1 S1_1 173.23(11) . . . . ?
O1_1 B1 C1_2 N2_2 152.09(14) . . . . ?
O1_1 B1 C1_2 C5_2 -33.0(2) . . . . ?
C5_2 C1_2 N2_2 C10_3 177.10(13) . . . . ?
B1 C1_2 N2_2 C10_3 -7.4(2) . . . . ?
C5_2 C1_2 N2_2 C3_2 -1.95(18) . . . . ?
B1 C1_2 N2_2 C3_2 173.59(14) . . . . ?
C1_2 N2_2 C3_2 C8_2 -129.81(15) . . . . ?
C10_3 N2_2 C3_2 C8_2 51.13(19) . . . . ?
C1_2 N2_2 C3_2 C9_2 109.63(16) . . . . ?
C10_3 N2_2 C3_2 C9_2 -69.44(18) . . . . ?
C1_2 N2_2 C3_2 C4_2 -10.90(17) . . . . ?
C10_3 N2_2 C3_2 C4_2 170.04(13) . . . . ?
C8_2 C3_2 C4_2 C5_2 136.57(14) . . . . ?
C9_2 C3_2 C4_2 C5_2 -99.22(16) . . . . ?
N2_2 C3_2 C4_2 C5_2 18.75(16) . . . . ?
N2_2 C1_2 C5_2 C7_2 133.26(15) . . . . ?
B1 C1_2 C5_2 C7_2 -42.2(2) . . . . ?
N2_2 C1_2 C5_2 C6_2 -105.52(15) . . . . ?
B1 C1_2 C5_2 C6_2 79.01(19) . . . . ?
N2_2 C1_2 C5_2 C4_2 13.89(17) . . . . ?
B1 C1_2 C5_2 C4_2 -161.58(15) . . . . ?
C3_2 C4_2 C5_2 C1_2 -20.39(17) . . . . ?
C3_2 C4_2 C5_2 C7_2 -140.40(15) . . . . ?
C3_2 C4_2 C5_2 C6_2 96.11(16) . . . . ?
C1_2 N2_2 C10_3 C11_3 90.05(19) . . . . ?
C3_2 N2_2 C10_3 C11_3 -90.97(18) . . . . ?
C1_2 N2_2 C10_3 C15_3 -88.49(19) . . . . ?
C3_2 N2_2 C10_3 C15_3 90.50(18) . . . . ?
C15_3 C10_3 C11_3 C12_3 -3.1(2) . . . . ?
N2_2 C10_3 C11_3 C12_3 178.42(13) . . . . ?
C15_3 C10_3 C11_3 C16_3 173.90(15) . . . . ?
N2_2 C10_3 C11_3 C16_3 -4.6(2) . . . . ?
C10_3 C11_3 C12_3 C13_3 -0.4(2) . . . . ?
C16_3 C11_3 C12_3 C13_3 -177.61(15) . . . . ?
C11_3 C12_3 C13_3 C14_3 2.6(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 -1.4(3) . . . . ?
C13_3 C14_3 C15_3 C10_3 -2.0(2) . . . . ?
C13_3 C14_3 C15_3 C19_3 173.15(15) . . . . ?
C11_3 C10_3 C15_3 C14_3 4.2(2) . . . . ?
N2_2 C10_3 C15_3 C14_3 -177.27(14) . . . . ?
C11_3 C10_3 C15_3 C19_3 -170.51(15) . . . . ?
N2_2 C10_3 C15_3 C19_3 8.0(2) . . . . ?
C12_3 C11_3 C16_3 C18_3 64.17(19) . . . . ?
C10_3 C11_3 C16_3 C18_3 -112.81(18) . . . . ?
C12_3 C11_3 C16_3 C17_3 -58.20(19) . . . . ?
C10_3 C11_3 C16_3 C17_3 124.82(17) . . . . ?
C14_3 C15_3 C19_3 C21_3 -64.04(19) . . . . ?
C10_3 C15_3 C19_3 C21_3 110.68(18) . . . . ?
C14_3 C15_3 C19_3 C20_3 58.5(2) . . . . ?
C10_3 C15_3 C19_3 C20_3 -126.75(17) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_test_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1956850'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW01_test_a_sq           
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: The data was squeezed of ca. 1 highly disordered THF molecule per asymmetric unit using Platon
;
_vrf_PLAT222_test_a_sq           
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        5.3 Ratio
RESPONSE: potential rotational disorder in OTf CF3 residue which was not modelled
;
_vrf_PLAT230_test_a_sq           
;
PROBLEM: Hirshfeld Test Diff for    C7_1     --C8_1     .        6.0 s.u.
RESPONSE: potential rotational disorder in CAAC backbone which was not modelled
;
_vrf_PLAT340_test_a_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0043 Ang.
RESPONSE: poorly diffracting crystal
;
_vrf_PLAT356_test_a_sq           
;
PROBLEM: Short  X-BH3 distance      B1_1     - H2_1     .       1.10 Ang.
RESPONSE: H2 was located in the difference Fourier map and freey refined
;
_vrf_PLAT906_test_a_sq           
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.583 Check
RESPONSE: poorly diffracting crystal
;
_vrf_PLAT911_test_a_sq           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: reflection afected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C34 H53 B N5, C F3 O3 S, C4 H8 O (+ squeezed solvent)'
_chemical_formula_sum            'C39 H61 B F3 N5 O4 S, (+ squeezed solvent)'
_chemical_formula_weight         762.79

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'
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'
H H 0.0000 0.0000 '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                   8.711(6)
_cell_length_b                   12.552(11)
_cell_length_c                   22.180(15)
_cell_angle_alpha                78.808(13)
_cell_angle_beta                 81.55(2)
_cell_angle_gamma                73.65(2)
_cell_volume                     2272(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6061
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.98


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0730
0.00 0.00 1.00 0.0460
0.00 -1.00 1.00 0.1580
0.00 1.00 -1.00 0.0500
0.00 -1.00 0.00 0.1810
1.00 -1.00 0.00 0.1650
-1.00 0.00 1.00 0.1040
0.00 1.00 1.00 0.0730
-1.00 -1.00 -1.00 0.1440
1.00 1.00 1.00 0.1630
-1.00 0.00 -1.00 0.0800
1.00 0.00 0.00 0.1420

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            30233
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.940
_diffrn_reflns_theta_max         26.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9562
_reflns_number_gt                6355
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains one undisordered THF and a second one which was manifold disordered
and eluded modelling. The latter was removed using SQUEEZE/PLATON (A.L. Spek, Acta Cryst., 2015, C71, 9--18)
 treating it as a diffuse contribution to the overall scattering without specific
atom positions. The number of electrons squeezed per unit cell is 74, which corresponds to 1.85 THF molecules (40 electrons), 
i.e. 0.93 THF per asymmetric unit.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+1.8301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9562
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1_1 C 0.4762(3) 0.2615(2) 0.27354(10) 0.0218(5) Uani 1 1 d . . . . .
H1_1 H 0.561808 0.298435 0.276854 0.026 Uiso 1 1 calc R U . . .
N1_1 N 0.4450(2) 0.19333(17) 0.33474(9) 0.0218(4) Uani 1 1 d . . . . .
B1_1 B 0.5392(3) 0.1855(2) 0.21920(12) 0.0204(6) Uani 1 1 d . . . . .
H2_1 H 0.457(3) 0.1389(19) 0.2104(10) 0.015(6) Uiso 1 1 d . . . . .
C2_1 C 0.3156(3) 0.3563(2) 0.26326(11) 0.0276(6) Uani 1 1 d . . . . .
N2_1 N 0.7073(2) 0.09562(15) 0.22659(8) 0.0192(4) Uani 1 1 d . . . . .
C3_1 C 0.2221(3) 0.3499(2) 0.32719(12) 0.0287(6) Uani 1 1 d . . . . .
H3A_1 H 0.245249 0.402031 0.350761 0.034 Uiso 1 1 calc R U . . .
H3AB_1 H 0.105126 0.371381 0.323336 0.034 Uiso 1 1 calc R U . . .
N3_1 N 1.1730(2) -0.11255(17) 0.21061(10) 0.0293(5) Uani 1 1 d . . . . .
C4_1 C 0.2748(3) 0.2289(2) 0.36035(12) 0.0263(6) Uani 1 1 d . . . . .
N4_1 N 0.7086(2) 0.41956(17) -0.02015(9) 0.0251(5) Uani 1 1 d . . . . .
C5_1 C 0.5734(3) 0.1431(2) 0.37305(10) 0.0252(6) Uani 1 1 d . . . . .
N5_1 N 0.5723(2) 0.25954(16) 0.15389(9) 0.0203(4) Uani 1 1 d . . . . .
C6_1 C 0.6542(3) 0.2071(2) 0.39603(11) 0.0311(6) Uani 1 1 d . . . . .
C7_1 C 0.7900(3) 0.1501(3) 0.42833(12) 0.0437(8) Uani 1 1 d . . . . .
H7_1 H 0.846955 0.192014 0.443514 0.052 Uiso 1 1 calc R U . . .
C8_1 C 0.8407(4) 0.0343(3) 0.43805(13) 0.0464(8) Uani 1 1 d . . . . .
H8_1 H 0.934152 -0.002669 0.458684 0.056 Uiso 1 1 calc R U . . .
C9_1 C 0.7578(3) -0.0275(3) 0.41830(12) 0.0409(7) Uani 1 1 d . . . . .
H9_1 H 0.791997 -0.107297 0.426977 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.6248(3) 0.0234(2) 0.38587(11) 0.0312(6) Uani 1 1 d . . . . .
C11_1 C 0.5376(4) -0.0507(2) 0.36665(12) 0.0356(7) Uani 1 1 d . . . . .
H11_1 H 0.463334 -0.003436 0.335645 0.043 Uiso 1 1 calc R U . . .
C12_1 C 0.4362(4) -0.0975(3) 0.42232(14) 0.0514(9) Uani 1 1 d . . . . .
H12A_1 H 0.362655 -0.035189 0.441020 0.077 Uiso 1 1 calc R U . . .
H12B_1 H 0.506971 -0.146287 0.452782 0.077 Uiso 1 1 calc R U . . .
H12C_1 H 0.374006 -0.141119 0.408833 0.077 Uiso 1 1 calc R U . . .
C13_1 C 0.6497(4) -0.1488(2) 0.33728(14) 0.0490(8) Uani 1 1 d . . . . .
H13A_1 H 0.713299 -0.202045 0.368609 0.074 Uiso 1 1 calc R U . . .
H13B_1 H 0.721945 -0.120184 0.303894 0.074 Uiso 1 1 calc R U . . .
H13C_1 H 0.585747 -0.187084 0.320511 0.074 Uiso 1 1 calc R U . . .
C14_1 C 0.6011(3) 0.3348(3) 0.38835(13) 0.0361(7) Uani 1 1 d . . . . .
H14_1 H 0.501093 0.361164 0.366636 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.7283(4) 0.3891(3) 0.34949(15) 0.0464(8) Uani 1 1 d . . . . .
H15A_1 H 0.824554 0.369286 0.371531 0.070 Uiso 1 1 calc R U . . .
H15B_1 H 0.685283 0.471069 0.342307 0.070 Uiso 1 1 calc R U . . .
H15C_1 H 0.756196 0.361741 0.309784 0.070 Uiso 1 1 calc R U . . .
C16_1 C 0.5623(4) 0.3764(3) 0.45139(15) 0.0529(9) Uani 1 1 d . . . . .
H16A_1 H 0.659070 0.351852 0.473392 0.079 Uiso 1 1 calc R U . . .
H16B_1 H 0.477543 0.344882 0.475960 0.079 Uiso 1 1 calc R U . . .
H16C_1 H 0.525557 0.458682 0.444812 0.079 Uiso 1 1 calc R U . . .
C17_1 C 0.2555(3) 0.2232(2) 0.43004(12) 0.0338(6) Uani 1 1 d . . . . .
H17A_1 H 0.307842 0.147114 0.449551 0.051 Uiso 1 1 calc R U . . .
H17B_1 H 0.140924 0.241795 0.444799 0.051 Uiso 1 1 calc R U . . .
H17C_1 H 0.305329 0.277178 0.440716 0.051 Uiso 1 1 calc R U . . .
C18_1 C 0.1788(3) 0.1552(2) 0.34334(13) 0.0354(7) Uani 1 1 d . . . . .
H18A_1 H 0.063631 0.192155 0.348680 0.053 Uiso 1 1 calc R U . . .
H18B_1 H 0.201395 0.081905 0.370275 0.053 Uiso 1 1 calc R U . . .
H18C_1 H 0.210197 0.144371 0.300217 0.053 Uiso 1 1 calc R U . . .
C19_1 C 0.3500(4) 0.4722(2) 0.24360(13) 0.0397(7) Uani 1 1 d . . . . .
H19A_1 H 0.408556 0.485787 0.274642 0.060 Uiso 1 1 calc R U . . .
H19B_1 H 0.248320 0.530533 0.239983 0.060 Uiso 1 1 calc R U . . .
H19C_1 H 0.415242 0.474292 0.203636 0.060 Uiso 1 1 calc R U . . .
C20_1 C 0.2149(3) 0.3423(3) 0.21485(13) 0.0408(7) Uani 1 1 d . . . . .
H20A_1 H 0.110107 0.397672 0.216541 0.061 Uiso 1 1 calc R U . . .
H20B_1 H 0.199208 0.266282 0.223770 0.061 Uiso 1 1 calc R U . . .
H20C_1 H 0.271497 0.354101 0.173534 0.061 Uiso 1 1 calc R U . . .
C21_1 C 0.6708(3) 0.3291(2) 0.14608(11) 0.0221(5) Uani 1 1 d . . . . .
H21_1 H 0.710707 0.339367 0.181580 0.027 Uiso 1 1 calc R U . . .
C22_1 C 0.7150(3) 0.3846(2) 0.09053(10) 0.0221(5) Uani 1 1 d . . . . .
H22_1 H 0.782381 0.433427 0.087986 0.027 Uiso 1 1 calc R U . . .
C23_1 C 0.6611(3) 0.37016(19) 0.03605(10) 0.0203(5) Uani 1 1 d . . . . .
C24_1 C 0.5551(3) 0.3001(2) 0.04504(11) 0.0224(5) Uani 1 1 d . . . . .
H24_1 H 0.510896 0.289505 0.010631 0.027 Uiso 1 1 calc R U . . .
C25_1 C 0.5161(3) 0.2480(2) 0.10237(11) 0.0218(5) Uani 1 1 d . . . . .
H25_1 H 0.445620 0.200765 0.106672 0.026 Uiso 1 1 calc R U . . .
C26_1 C 0.8284(3) 0.4835(2) -0.02817(12) 0.0291(6) Uani 1 1 d . . . . .
H26A_1 H 0.934024 0.431817 -0.020904 0.044 Uiso 1 1 calc R U . . .
H26B_1 H 0.799236 0.536499 0.001335 0.044 Uiso 1 1 calc R U . . .
H26C_1 H 0.832427 0.525161 -0.070344 0.044 Uiso 1 1 calc R U . . .
C27_1 C 0.6691(3) 0.3909(3) -0.07561(11) 0.0348(7) Uani 1 1 d . . . . .
H27A_1 H 0.552630 0.416525 -0.077771 0.052 Uiso 1 1 calc R U . . .
H27B_1 H 0.704730 0.309193 -0.074186 0.052 Uiso 1 1 calc R U . . .
H27C_1 H 0.723551 0.427760 -0.112146 0.052 Uiso 1 1 calc R U . . .
C28_1 C 0.8271(3) 0.1086(2) 0.25451(11) 0.0225(5) Uani 1 1 d . . . . .
H28_1 H 0.803479 0.168223 0.277864 0.027 Uiso 1 1 calc R U . . .
C29_1 C 0.9793(3) 0.0414(2) 0.25106(12) 0.0264(6) Uani 1 1 d . . . . .
H29_1 H 1.057752 0.054117 0.272397 0.032 Uiso 1 1 calc R U . . .
C30_1 C 1.0224(3) -0.0475(2) 0.21606(11) 0.0235(5) Uani 1 1 d . . . . .
C31_1 C 0.8952(3) -0.06205(19) 0.18786(11) 0.0222(5) Uani 1 1 d . . . . .
H31_1 H 0.914667 -0.121276 0.164499 0.027 Uiso 1 1 calc R U . . .
C32_1 C 0.7457(3) 0.00843(19) 0.19418(10) 0.0210(5) Uani 1 1 d . . . . .
H32_1 H 0.663149 -0.003774 0.174876 0.025 Uiso 1 1 calc R U . . .
C33_1 C 1.3028(3) -0.0863(2) 0.23462(14) 0.0352(7) Uani 1 1 d . . . . .
H33A_1 H 1.283396 -0.093217 0.279695 0.053 Uiso 1 1 calc R U . . .
H33B_1 H 1.307036 -0.009137 0.216950 0.053 Uiso 1 1 calc R U . . .
H33C_1 H 1.405295 -0.138740 0.223359 0.053 Uiso 1 1 calc R U . . .
C34_1 C 1.2177(3) -0.2015(2) 0.17282(13) 0.0348(7) Uani 1 1 d . . . . .
H34A_1 H 1.146423 -0.251533 0.185847 0.052 Uiso 1 1 calc R U . . .
H34B_1 H 1.329149 -0.244664 0.177860 0.052 Uiso 1 1 calc R U . . .
H34C_1 H 1.207710 -0.168097 0.129348 0.052 Uiso 1 1 calc R U . . .
O1_2 O 0.2503(2) 0.10256(17) 0.10541(9) 0.0385(5) Uani 1 1 d . . . . .
C2_2 C 0.1767(4) 0.0358(3) 0.02519(16) 0.0539(9) Uani 1 1 d . . . . .
H2A_2 H 0.196524 0.045555 -0.020411 0.065 Uiso 1 1 calc R U . . .
H2AB_2 H 0.155408 -0.038641 0.040708 0.065 Uiso 1 1 calc R U . . .
C3_2 C 0.0371(4) 0.1298(3) 0.04570(14) 0.0485(8) Uani 1 1 d . . . . .
H3A_2 H -0.006234 0.184436 0.009731 0.058 Uiso 1 1 calc R U . . .
H3AB_2 H -0.050440 0.099272 0.069891 0.058 Uiso 1 1 calc R U . . .
C4_2 C 0.1100(4) 0.1831(3) 0.08473(15) 0.0459(8) Uani 1 1 d . . . . .
H4A_2 H 0.138143 0.251086 0.060333 0.055 Uiso 1 1 calc R U . . .
H4AB_2 H 0.033061 0.205537 0.120441 0.055 Uiso 1 1 calc R U . . .
C1_2 C 0.3202(4) 0.0473(3) 0.05391(14) 0.0432(7) Uani 1 1 d . . . . .
H1A_2 H 0.392309 -0.027569 0.067343 0.052 Uiso 1 1 calc R U . . .
H1AB_2 H 0.382564 0.092519 0.023964 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.7519(3) 0.6294(2) 0.18802(13) 0.0349(6) Uani 1 1 d . . . . .
F1_3 F 0.8138(2) 0.66062(15) 0.23104(8) 0.0548(5) Uani 1 1 d . . . . .
S1_3 S 0.75540(7) 0.72450(5) 0.11498(3) 0.02495(16) Uani 1 1 d . . . . .
O1_3 O 0.7015(2) 0.67016(16) 0.07395(9) 0.0415(5) Uani 1 1 d . . . . .
F2_3 F 0.6036(2) 0.62447(17) 0.20983(10) 0.0700(6) Uani 1 1 d . . . . .
O2_3 O 0.9218(2) 0.72615(16) 0.10327(9) 0.0399(5) Uani 1 1 d . . . . .
F3_3 F 0.8366(2) 0.52475(13) 0.18266(9) 0.0523(5) Uani 1 1 d . . . . .
O3_3 O 0.6467(2) 0.82743(14) 0.12938(8) 0.0331(4) 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
C1_1 N1_1 1.490(3) . ?
C1_1 C2_1 1.574(3) . ?
C1_1 B1_1 1.619(4) . ?
C1_1 H1_1 1.0000 . ?
N1_1 C5_1 1.430(3) . ?
N1_1 C4_1 1.483(3) . ?
B1_1 N2_1 1.585(3) . ?
B1_1 N5_1 1.597(3) . ?
B1_1 H2_1 1.10(2) . ?
C2_1 C3_1 1.528(4) . ?
C2_1 C19_1 1.536(4) . ?
C2_1 C20_1 1.546(4) . ?
N2_1 C28_1 1.350(3) . ?
N2_1 C32_1 1.362(3) . ?
C3_1 C4_1 1.527(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
N3_1 C30_1 1.338(3) . ?
N3_1 C34_1 1.457(3) . ?
N3_1 C33_1 1.459(3) . ?
C4_1 C17_1 1.520(4) . ?
C4_1 C18_1 1.537(4) . ?
N4_1 C23_1 1.342(3) . ?
N4_1 C27_1 1.458(3) . ?
N4_1 C26_1 1.458(3) . ?
C5_1 C6_1 1.409(4) . ?
C5_1 C10_1 1.426(4) . ?
N5_1 C25_1 1.355(3) . ?
N5_1 C21_1 1.360(3) . ?
C6_1 C7_1 1.413(4) . ?
C6_1 C14_1 1.520(4) . ?
C7_1 C8_1 1.377(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.362(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.385(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.507(4) . ?
C11_1 C12_1 1.530(4) . ?
C11_1 C13_1 1.530(4) . ?
C11_1 H11_1 1.0000 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.533(4) . ?
C14_1 C16_1 1.545(4) . ?
C14_1 H14_1 1.0000 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C22_1 1.353(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.419(3) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.415(3) . ?
C24_1 C25_1 1.355(3) . ?
C24_1 H24_1 0.9500 . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 C29_1 1.357(3) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.415(3) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.420(3) . ?
C31_1 C32_1 1.358(3) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
O1_2 C4_2 1.420(4) . ?
O1_2 C1_2 1.422(4) . ?
C2_2 C3_2 1.522(5) . ?
C2_2 C1_2 1.536(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.493(4) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C1_3 F2_3 1.325(3) . ?
C1_3 F1_3 1.331(3) . ?
C1_3 F3_3 1.332(3) . ?
C1_3 S1_3 1.818(3) . ?
S1_3 O3_3 1.432(2) . ?
S1_3 O1_3 1.435(2) . ?
S1_3 O2_3 1.439(2) . ?

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
N1_1 C1_1 C2_1 105.31(18) . . ?
N1_1 C1_1 B1_1 112.5(2) . . ?
C2_1 C1_1 B1_1 115.0(2) . . ?
N1_1 C1_1 H1_1 108.0 . . ?
C2_1 C1_1 H1_1 108.0 . . ?
B1_1 C1_1 H1_1 108.0 . . ?
C5_1 N1_1 C4_1 122.56(19) . . ?
C5_1 N1_1 C1_1 119.50(19) . . ?
C4_1 N1_1 C1_1 111.79(18) . . ?
N2_1 B1_1 N5_1 102.10(18) . . ?
N2_1 B1_1 C1_1 115.42(19) . . ?
N5_1 B1_1 C1_1 111.9(2) . . ?
N2_1 B1_1 H2_1 105.7(12) . . ?
N5_1 B1_1 H2_1 104.1(11) . . ?
C1_1 B1_1 H2_1 116.0(11) . . ?
C3_1 C2_1 C19_1 109.9(2) . . ?
C3_1 C2_1 C20_1 110.3(2) . . ?
C19_1 C2_1 C20_1 107.2(2) . . ?
C3_1 C2_1 C1_1 103.15(19) . . ?
C19_1 C2_1 C1_1 110.6(2) . . ?
C20_1 C2_1 C1_1 115.6(2) . . ?
C28_1 N2_1 C32_1 116.3(2) . . ?
C28_1 N2_1 B1_1 124.40(19) . . ?
C32_1 N2_1 B1_1 118.33(19) . . ?
C4_1 C3_1 C2_1 107.6(2) . . ?
C4_1 C3_1 H3A_1 110.2 . . ?
C2_1 C3_1 H3A_1 110.2 . . ?
C4_1 C3_1 H3AB_1 110.2 . . ?
C2_1 C3_1 H3AB_1 110.2 . . ?
H3A_1 C3_1 H3AB_1 108.5 . . ?
C30_1 N3_1 C34_1 121.3(2) . . ?
C30_1 N3_1 C33_1 120.9(2) . . ?
C34_1 N3_1 C33_1 117.2(2) . . ?
N1_1 C4_1 C17_1 113.0(2) . . ?
N1_1 C4_1 C3_1 102.12(19) . . ?
C17_1 C4_1 C3_1 111.5(2) . . ?
N1_1 C4_1 C18_1 109.8(2) . . ?
C17_1 C4_1 C18_1 109.2(2) . . ?
C3_1 C4_1 C18_1 111.1(2) . . ?
C23_1 N4_1 C27_1 120.5(2) . . ?
C23_1 N4_1 C26_1 121.0(2) . . ?
C27_1 N4_1 C26_1 117.2(2) . . ?
C6_1 C5_1 C10_1 119.4(2) . . ?
C6_1 C5_1 N1_1 122.6(2) . . ?
C10_1 C5_1 N1_1 118.0(2) . . ?
C25_1 N5_1 C21_1 116.6(2) . . ?
C25_1 N5_1 B1_1 121.48(19) . . ?
C21_1 N5_1 B1_1 121.62(19) . . ?
C5_1 C6_1 C7_1 118.5(3) . . ?
C5_1 C6_1 C14_1 123.0(2) . . ?
C7_1 C6_1 C14_1 118.4(3) . . ?
C8_1 C7_1 C6_1 120.8(3) . . ?
C8_1 C7_1 H7_1 119.6 . . ?
C6_1 C7_1 H7_1 119.6 . . ?
C9_1 C8_1 C7_1 120.5(3) . . ?
C9_1 C8_1 H8_1 119.7 . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C8_1 C9_1 C10_1 121.4(3) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C9_1 C10_1 C5_1 119.2(3) . . ?
C9_1 C10_1 C11_1 118.3(3) . . ?
C5_1 C10_1 C11_1 122.5(2) . . ?
C10_1 C11_1 C12_1 110.1(2) . . ?
C10_1 C11_1 C13_1 113.5(3) . . ?
C12_1 C11_1 C13_1 108.9(2) . . ?
C10_1 C11_1 H11_1 108.1 . . ?
C12_1 C11_1 H11_1 108.1 . . ?
C13_1 C11_1 H11_1 108.1 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C6_1 C14_1 C15_1 112.1(2) . . ?
C6_1 C14_1 C16_1 111.6(3) . . ?
C15_1 C14_1 C16_1 108.7(2) . . ?
C6_1 C14_1 H14_1 108.1 . . ?
C15_1 C14_1 H14_1 108.1 . . ?
C16_1 C14_1 H14_1 108.1 . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C4_1 C17_1 H17A_1 109.5 . . ?
C4_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C4_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C4_1 C18_1 H18A_1 109.5 . . ?
C4_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C4_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C2_1 C19_1 H19A_1 109.5 . . ?
C2_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
C2_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C2_1 C20_1 H20A_1 109.5 . . ?
C2_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C2_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C22_1 C21_1 N5_1 123.6(2) . . ?
C22_1 C21_1 H21_1 118.2 . . ?
N5_1 C21_1 H21_1 118.2 . . ?
C21_1 C22_1 C23_1 120.2(2) . . ?
C21_1 C22_1 H22_1 119.9 . . ?
C23_1 C22_1 H22_1 119.9 . . ?
N4_1 C23_1 C24_1 122.5(2) . . ?
N4_1 C23_1 C22_1 121.9(2) . . ?
C24_1 C23_1 C22_1 115.5(2) . . ?
C25_1 C24_1 C23_1 120.5(2) . . ?
C25_1 C24_1 H24_1 119.8 . . ?
C23_1 C24_1 H24_1 119.8 . . ?
N5_1 C25_1 C24_1 123.5(2) . . ?
N5_1 C25_1 H25_1 118.3 . . ?
C24_1 C25_1 H25_1 118.3 . . ?
N4_1 C26_1 H26A_1 109.5 . . ?
N4_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
N4_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
N4_1 C27_1 H27A_1 109.5 . . ?
N4_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
N4_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
N2_1 C28_1 C29_1 123.7(2) . . ?
N2_1 C28_1 H28_1 118.2 . . ?
C29_1 C28_1 H28_1 118.2 . . ?
C28_1 C29_1 C30_1 120.8(2) . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C30_1 C29_1 H29_1 119.6 . . ?
N3_1 C30_1 C29_1 121.6(2) . . ?
N3_1 C30_1 C31_1 123.2(2) . . ?
C29_1 C30_1 C31_1 115.2(2) . . ?
C32_1 C31_1 C30_1 120.2(2) . . ?
C32_1 C31_1 H31_1 119.9 . . ?
C30_1 C31_1 H31_1 119.9 . . ?
C31_1 C32_1 N2_1 123.8(2) . . ?
C31_1 C32_1 H32_1 118.1 . . ?
N2_1 C32_1 H32_1 118.1 . . ?
N3_1 C33_1 H33A_1 109.5 . . ?
N3_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
N3_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
N3_1 C34_1 H34A_1 109.5 . . ?
N3_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
N3_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C4_2 O1_2 C1_2 104.6(2) . . ?
C3_2 C2_2 C1_2 104.0(2) . . ?
C3_2 C2_2 H2A_2 111.0 . . ?
C1_2 C2_2 H2A_2 111.0 . . ?
C3_2 C2_2 H2AB_2 111.0 . . ?
C1_2 C2_2 H2AB_2 111.0 . . ?
H2A_2 C2_2 H2AB_2 109.0 . . ?
C4_2 C3_2 C2_2 103.7(3) . . ?
C4_2 C3_2 H3A_2 111.0 . . ?
C2_2 C3_2 H3A_2 111.0 . . ?
C4_2 C3_2 H3AB_2 111.0 . . ?
C2_2 C3_2 H3AB_2 111.0 . . ?
H3A_2 C3_2 H3AB_2 109.0 . . ?
O1_2 C4_2 C3_2 107.4(3) . . ?
O1_2 C4_2 H4A_2 110.2 . . ?
C3_2 C4_2 H4A_2 110.2 . . ?
O1_2 C4_2 H4AB_2 110.2 . . ?
C3_2 C4_2 H4AB_2 110.2 . . ?
H4A_2 C4_2 H4AB_2 108.5 . . ?
O1_2 C1_2 C2_2 104.8(3) . . ?
O1_2 C1_2 H1A_2 110.8 . . ?
C2_2 C1_2 H1A_2 110.8 . . ?
O1_2 C1_2 H1AB_2 110.8 . . ?
C2_2 C1_2 H1AB_2 110.8 . . ?
H1A_2 C1_2 H1AB_2 108.9 . . ?
F2_3 C1_3 F1_3 107.4(2) . . ?
F2_3 C1_3 F3_3 106.9(2) . . ?
F1_3 C1_3 F3_3 106.6(2) . . ?
F2_3 C1_3 S1_3 111.70(19) . . ?
F1_3 C1_3 S1_3 111.92(19) . . ?
F3_3 C1_3 S1_3 112.0(2) . . ?
O3_3 S1_3 O1_3 115.41(12) . . ?
O3_3 S1_3 O2_3 114.87(12) . . ?
O1_3 S1_3 O2_3 115.33(13) . . ?
O3_3 S1_3 C1_3 102.94(13) . . ?
O1_3 S1_3 C1_3 103.14(14) . . ?
O2_3 S1_3 C1_3 102.46(13) . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_final_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1956852'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_final_a             
;
PROBLEM: Hirshfeld Test Diff for    N2       --C21      .        6.4 s.u.
RESPONSE: potential flip disorder in the molecule which was not modelled because of being less than 5% 
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         61 Report
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT913_final_a             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         23 Note
RESPONSE: reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 B N2, 0.5 (C6 H6)'
_chemical_formula_sum            'C43 H67 B N2'
_chemical_formula_weight         622.79

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'

_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                   9.1257(3)
_cell_length_b                   11.7040(3)
_cell_length_c                   18.4845(5)
_cell_angle_alpha                97.5860(10)
_cell_angle_beta                 103.7760(10)
_cell_angle_gamma                91.7560(10)
_cell_volume                     1896.75(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9082
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.10


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.326
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.2140
0.00 -1.00 -1.00 0.1620
-1.00 -2.00 2.00 0.1510
1.00 2.00 -1.00 0.0740
-2.00 1.00 2.00 0.2360
-2.00 -2.00 1.00 0.2010
-1.00 -2.00 0.00 0.1730
-2.00 2.00 1.00 0.2410
2.00 -1.00 -1.00 0.1600
1.00 -2.00 -1.00 0.1900
1.00 1.00 0.00 0.0780
2.00 1.00 0.00 0.0810
-1.00 2.00 0.00 0.2140
-1.00 2.00 -1.00 0.2180
1.00 -1.00 1.00 0.1730
1.00 2.00 2.00 0.0500
-1.00 0.00 -2.00 0.2230
-1.00 -1.00 -2.00 0.1780
0.00 -1.00 0.00 0.1780
1.00 -1.00 2.00 0.1720
0.00 1.00 0.00 0.1110
0.00 -1.00 1.00 0.2010
0.00 0.00 1.00 0.1490
0.00 0.00 -1.00 0.2540
0.00 2.00 1.00 0.0770
1.00 -1.00 -2.00 0.2190

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            60189
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8317
_reflns_number_gt                7284
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.9302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8317
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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
N1 N 0.43605(11) 0.13857(8) 0.21694(5) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.60666(11) 0.55547(8) 0.30646(5) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.46937(15) 0.22074(10) 0.28014(7) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.36328(13) 0.02654(10) 0.22643(7) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.47781(14) -0.06644(10) 0.23791(8) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.429464 -0.135804 0.248970 0.036 Uiso 1 1 calc R U . . .
H3B H 0.563794 -0.037464 0.280053 0.036 Uiso 1 1 calc R U . . .
H3C H 0.513456 -0.085541 0.192037 0.036 Uiso 1 1 calc R U . . .
C4 C 0.23339(14) -0.02110(10) 0.15903(7) 0.0223(3) Uani 1 1 d . . . . .
H4A H 0.190390 -0.094163 0.167976 0.033 Uiso 1 1 calc R U . . .
H4B H 0.271561 -0.034300 0.113547 0.033 Uiso 1 1 calc R U . . .
H4C H 0.155022 0.034666 0.152381 0.033 Uiso 1 1 calc R U . . .
C5 C 0.30491(14) 0.06511(10) 0.29617(7) 0.0203(2) Uani 1 1 d . . . . .
H5A H 0.310522 0.002289 0.327538 0.024 Uiso 1 1 calc R U . . .
H5AB H 0.198318 0.085052 0.281187 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40566(14) 0.17178(10) 0.34061(7) 0.0191(2) Uani 1 1 d . . . . .
C7 C 0.53320(18) 0.13532(13) 0.40177(9) 0.0354(3) Uani 1 1 d . . . . .
H7A H 0.489829 0.099573 0.437677 0.053 Uiso 1 1 calc R U . . .
H7B H 0.598786 0.203394 0.428195 0.053 Uiso 1 1 calc R U . . .
H7C H 0.592585 0.079664 0.378577 0.053 Uiso 1 1 calc R U . . .
C8 C 0.31041(16) 0.25689(11) 0.37622(7) 0.0259(3) Uani 1 1 d . . . . .
H8A H 0.265008 0.219630 0.410844 0.039 Uiso 1 1 calc R U . . .
H8B H 0.230264 0.280882 0.336663 0.039 Uiso 1 1 calc R U . . .
H8C H 0.374837 0.324776 0.403991 0.039 Uiso 1 1 calc R U . . .
C9 C 0.47930(13) 0.14785(9) 0.14754(6) 0.0163(2) Uani 1 1 d . . . . .
C10 C 0.62435(13) 0.11914(10) 0.13934(7) 0.0185(2) Uani 1 1 d . . . . .
C11 C 0.75376(14) 0.09805(11) 0.20435(7) 0.0215(2) Uani 1 1 d . . . . .
H11 H 0.714339 0.100274 0.250538 0.026 Uiso 1 1 calc R U . . .
C12 C 0.87873(15) 0.19537(12) 0.21862(8) 0.0278(3) Uani 1 1 d . . . . .
H12A H 0.954904 0.188400 0.264903 0.042 Uiso 1 1 calc R U . . .
H12B H 0.834531 0.270356 0.223907 0.042 Uiso 1 1 calc R U . . .
H12C H 0.926392 0.189353 0.176148 0.042 Uiso 1 1 calc R U . . .
C13 C 0.82120(16) -0.01909(12) 0.19059(9) 0.0308(3) Uani 1 1 d . . . . .
H13A H 0.898964 -0.030062 0.235425 0.046 Uiso 1 1 calc R U . . .
H13B H 0.866561 -0.020924 0.147469 0.046 Uiso 1 1 calc R U . . .
H13C H 0.741132 -0.081055 0.180108 0.046 Uiso 1 1 calc R U . . .
C14 C 0.65459(14) 0.11742(10) 0.06856(7) 0.0219(3) Uani 1 1 d . . . . .
H14 H 0.750897 0.096622 0.061989 0.026 Uiso 1 1 calc R U . . .
C15 C 0.54790(15) 0.14520(11) 0.00805(7) 0.0236(3) Uani 1 1 d . . . . .
H15 H 0.569727 0.141400 -0.039930 0.028 Uiso 1 1 calc R U . . .
C16 C 0.40868(15) 0.17869(10) 0.01767(7) 0.0216(2) Uani 1 1 d . . . . .
H16 H 0.336714 0.200046 -0.023807 0.026 Uiso 1 1 calc R U . . .
C17 C 0.37176(13) 0.18176(10) 0.08693(7) 0.0179(2) Uani 1 1 d . . . . .
C18 C 0.22119(13) 0.22875(10) 0.09430(7) 0.0196(2) Uani 1 1 d . . . . .
H18 H 0.204732 0.214464 0.144021 0.024 Uiso 1 1 calc R U . . .
C19 C 0.22705(16) 0.35944(11) 0.09287(8) 0.0259(3) Uani 1 1 d . . . . .
H19A H 0.131819 0.389783 0.100046 0.039 Uiso 1 1 calc R U . . .
H19B H 0.242006 0.375194 0.044268 0.039 Uiso 1 1 calc R U . . .
H19C H 0.311088 0.396892 0.133394 0.039 Uiso 1 1 calc R U . . .
C20 C 0.08658(15) 0.17071(12) 0.03226(8) 0.0290(3) Uani 1 1 d . . . . .
H20A H -0.007836 0.197752 0.042770 0.043 Uiso 1 1 calc R U . . .
H20B H 0.086503 0.086722 0.030919 0.043 Uiso 1 1 calc R U . . .
H20C H 0.095153 0.190614 -0.016488 0.043 Uiso 1 1 calc R U . . .
C21 C 0.58760(14) 0.45144(10) 0.34005(7) 0.0220(3) Uani 1 1 d . . . . .
H21 H 0.501789 0.463665 0.364657 0.026 Uiso 1 1 calc R U . . .
C22 C 0.69673(13) 0.64956(10) 0.36264(6) 0.0176(2) Uani 1 1 d . . . . .
C23 C 0.60481(16) 0.72019(11) 0.41041(7) 0.0261(3) Uani 1 1 d . . . . .
H23A H 0.672998 0.776158 0.448719 0.039 Uiso 1 1 calc R U . . .
H23B H 0.553008 0.668109 0.435046 0.039 Uiso 1 1 calc R U . . .
H23C H 0.529904 0.761256 0.377895 0.039 Uiso 1 1 calc R U . . .
C24 C 0.77575(14) 0.73417(11) 0.32591(7) 0.0230(3) Uani 1 1 d . . . . .
H24A H 0.834854 0.794246 0.364780 0.034 Uiso 1 1 calc R U . . .
H24B H 0.699927 0.769864 0.290281 0.034 Uiso 1 1 calc R U . . .
H24C H 0.843213 0.692730 0.299080 0.034 Uiso 1 1 calc R U . . .
C25 C 0.81106(14) 0.57900(11) 0.40991(7) 0.0218(3) Uani 1 1 d . . . . .
H25A H 0.841217 0.617069 0.462820 0.026 Uiso 1 1 calc R U . . .
H25B H 0.902698 0.572854 0.390145 0.026 Uiso 1 1 calc R U . . .
C26 C 0.73487(13) 0.45727(10) 0.40551(6) 0.0184(2) Uani 1 1 d . . . . .
C27 C 0.69862(19) 0.44452(13) 0.48090(8) 0.0343(3) Uani 1 1 d . . . . .
H27A H 0.792944 0.448837 0.520165 0.052 Uiso 1 1 calc R U . . .
H27B H 0.643690 0.369752 0.476820 0.052 Uiso 1 1 calc R U . . .
H27C H 0.636040 0.506794 0.493948 0.052 Uiso 1 1 calc R U . . .
C28 C 0.84303(15) 0.36615(12) 0.38862(8) 0.0295(3) Uani 1 1 d . . . . .
H28A H 0.936296 0.376682 0.428850 0.044 Uiso 1 1 calc R U . . .
H28B H 0.866947 0.374336 0.340539 0.044 Uiso 1 1 calc R U . . .
H28C H 0.795264 0.288971 0.385647 0.044 Uiso 1 1 calc R U . . .
C29 C 0.50359(12) 0.58436(9) 0.24045(6) 0.0151(2) Uani 1 1 d . . . . .
C30 C 0.55760(13) 0.58670(9) 0.17467(6) 0.0159(2) Uani 1 1 d . . . . .
C31 C 0.71029(13) 0.54399(10) 0.16718(6) 0.0181(2) Uani 1 1 d . . . . .
H31 H 0.766440 0.524698 0.217037 0.022 Uiso 1 1 calc R U . . .
C32 C 0.68831(17) 0.43459(12) 0.10899(8) 0.0287(3) Uani 1 1 d . . . . .
H32A H 0.786882 0.404298 0.108075 0.043 Uiso 1 1 calc R U . . .
H32B H 0.639582 0.453355 0.059101 0.043 Uiso 1 1 calc R U . . .
H32C H 0.624427 0.376264 0.122618 0.043 Uiso 1 1 calc R U . . .
C33 C 0.80732(15) 0.63417(12) 0.14309(7) 0.0252(3) Uani 1 1 d . . . . .
H33A H 0.905397 0.603783 0.141112 0.038 Uiso 1 1 calc R U . . .
H33B H 0.822874 0.704961 0.179531 0.038 Uiso 1 1 calc R U . . .
H33C H 0.755722 0.651395 0.093212 0.038 Uiso 1 1 calc R U . . .
C34 C 0.46481(14) 0.62412(10) 0.11181(7) 0.0195(2) Uani 1 1 d . . . . .
H34 H 0.502081 0.627848 0.068315 0.023 Uiso 1 1 calc R U . . .
C35 C 0.31974(14) 0.65595(10) 0.11131(7) 0.0215(2) Uani 1 1 d . . . . .
H35 H 0.258778 0.682450 0.068314 0.026 Uiso 1 1 calc R U . . .
C36 C 0.26477(13) 0.64867(10) 0.17413(7) 0.0207(2) Uani 1 1 d . . . . .
H36 H 0.164133 0.668241 0.173171 0.025 Uiso 1 1 calc R U . . .
C37 C 0.35325(13) 0.61328(10) 0.23909(7) 0.0170(2) Uani 1 1 d . . . . .
C38 C 0.27780(13) 0.60120(10) 0.30316(7) 0.0201(2) Uani 1 1 d . . . . .
H38 H 0.356916 0.583816 0.347273 0.024 Uiso 1 1 calc R U . . .
C39 C 0.20517(16) 0.71156(12) 0.32798(9) 0.0310(3) Uani 1 1 d . . . . .
H39A H 0.162332 0.700190 0.370538 0.046 Uiso 1 1 calc R U . . .
H39B H 0.124742 0.728768 0.286001 0.046 Uiso 1 1 calc R U . . .
H39C H 0.282095 0.776128 0.343223 0.046 Uiso 1 1 calc R U . . .
C40 C 0.15824(15) 0.49959(12) 0.27978(8) 0.0266(3) Uani 1 1 d . . . . .
H40A H 0.118467 0.486545 0.323005 0.040 Uiso 1 1 calc R U . . .
H40B H 0.204258 0.429943 0.262383 0.040 Uiso 1 1 calc R U . . .
H40C H 0.075587 0.517363 0.239008 0.040 Uiso 1 1 calc R U . . .
C41 C -0.07885(18) 0.09862(14) 0.50299(9) 0.0393(4) Uani 1 1 d . . . . .
H41 H -0.133335 0.166384 0.504803 0.047 Uiso 1 1 calc R U . . .
C42 C -0.00510(19) 0.07156(14) 0.44723(9) 0.0397(4) Uani 1 1 d . . . . .
H42 H -0.008301 0.121652 0.410493 0.048 Uiso 1 1 calc R U . . .
C43 C 0.07288(19) -0.02568(15) 0.44322(10) 0.0421(4) Uani 1 1 d . . . . .
H43 H 0.122724 -0.043299 0.403863 0.050 Uiso 1 1 calc R U . . .
B1 B 0.53977(17) 0.33963(12) 0.27948(8) 0.0216(3) Uani 1 1 d . . . . .
H1 H 0.582(2) 0.3476(16) 0.2268(10) 0.046(5) Uiso 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
N1 C1 1.3777(15) . ?
N1 C9 1.4453(14) . ?
N1 C2 1.5012(14) . ?
N2 C29 1.4387(14) . ?
N2 C21 1.4616(15) . ?
N2 C22 1.4841(14) . ?
C1 B1 1.5174(18) . ?
C1 C6 1.5409(16) . ?
C2 C5 1.5288(16) . ?
C2 C4 1.5300(17) . ?
C2 C3 1.5320(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5421(16) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C8 1.5276(17) . ?
C6 C7 1.5316(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.4118(17) . ?
C9 C10 1.4132(16) . ?
C10 C14 1.3978(17) . ?
C10 C11 1.5231(17) . ?
C11 C13 1.5353(17) . ?
C11 C12 1.5380(18) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3790(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3853(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3956(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.5247(16) . ?
C18 C19 1.5328(17) . ?
C18 C20 1.5355(17) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.5726(16) . ?
C21 B1 1.5817(18) . ?
C21 H21 1.0000 . ?
C22 C24 1.5259(16) . ?
C22 C25 1.5307(16) . ?
C22 C23 1.5393(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5498(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.5272(17) . ?
C26 C27 1.5313(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C37 1.4184(16) . ?
C29 C30 1.4196(15) . ?
C30 C34 1.3956(16) . ?
C30 C31 1.5254(16) . ?
C31 C33 1.5334(17) . ?
C31 C32 1.5344(17) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.3844(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.3813(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.3984(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.5242(16) . ?
C38 C40 1.5335(17) . ?
C38 C39 1.5358(17) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.368(2) . ?
C41 C43 1.386(2) 2_556 ?
C41 H41 0.9500 . ?
C42 C43 1.364(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
B1 H1 1.142(18) . ?

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
C1 N1 C9 125.54(9) . . ?
C1 N1 C2 115.01(9) . . ?
C9 N1 C2 119.11(9) . . ?
C29 N2 C21 123.95(9) . . ?
C29 N2 C22 119.22(9) . . ?
C21 N2 C22 111.77(9) . . ?
N1 C1 B1 121.64(11) . . ?
N1 C1 C6 107.19(10) . . ?
B1 C1 C6 130.78(11) . . ?
N1 C2 C5 100.41(9) . . ?
N1 C2 C4 112.81(10) . . ?
C5 C2 C4 111.16(10) . . ?
N1 C2 C3 111.47(9) . . ?
C5 C2 C3 113.35(10) . . ?
C4 C2 C3 107.67(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 107.30(9) . . ?
C2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
C2 C5 H5AB 110.3 . . ?
C6 C5 H5AB 110.3 . . ?
H5A C5 H5AB 108.5 . . ?
C8 C6 C7 109.98(11) . . ?
C8 C6 C1 112.43(10) . . ?
C7 C6 C1 110.84(11) . . ?
C8 C6 C5 109.85(10) . . ?
C7 C6 C5 110.27(10) . . ?
C1 C6 C5 103.29(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 120.51(10) . . ?
C17 C9 N1 118.71(10) . . ?
C10 C9 N1 120.73(10) . . ?
C14 C10 C9 118.34(11) . . ?
C14 C10 C11 117.68(11) . . ?
C9 C10 C11 123.84(10) . . ?
C10 C11 C13 113.13(11) . . ?
C10 C11 C12 109.38(10) . . ?
C13 C11 C12 109.39(10) . . ?
C10 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.53(11) . . ?
C15 C14 H14 119.2 . . ?
C10 C14 H14 119.2 . . ?
C14 C15 C16 119.58(11) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.49(12) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C9 118.38(11) . . ?
C16 C17 C18 118.04(11) . . ?
C9 C17 C18 123.46(10) . . ?
C17 C18 C19 109.80(10) . . ?
C17 C18 C20 112.88(10) . . ?
C19 C18 C20 109.35(11) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C26 103.21(9) . . ?
N2 C21 B1 112.82(10) . . ?
C26 C21 B1 120.77(10) . . ?
N2 C21 H21 106.4 . . ?
C26 C21 H21 106.4 . . ?
B1 C21 H21 106.4 . . ?
N2 C22 C24 111.95(9) . . ?
N2 C22 C25 100.10(9) . . ?
C24 C22 C25 111.12(10) . . ?
N2 C22 C23 114.25(10) . . ?
C24 C22 C23 107.52(10) . . ?
C25 C22 C23 111.87(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 C26 107.88(9) . . ?
C22 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
C22 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C28 C26 C27 109.24(11) . . ?
C28 C26 C25 109.14(10) . . ?
C27 C26 C25 109.62(10) . . ?
C28 C26 C21 112.18(10) . . ?
C27 C26 C21 111.92(11) . . ?
C25 C26 C21 104.62(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C29 C30 119.13(10) . . ?
C37 C29 N2 122.98(10) . . ?
C30 C29 N2 117.86(10) . . ?
C34 C30 C29 119.23(11) . . ?
C34 C30 C31 117.43(10) . . ?
C29 C30 C31 123.26(10) . . ?
C30 C31 C33 112.72(10) . . ?
C30 C31 C32 110.43(10) . . ?
C33 C31 C32 108.04(10) . . ?
C30 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 121.58(11) . . ?
C35 C34 H34 119.2 . . ?
C30 C34 H34 119.2 . . ?
C36 C35 C34 119.16(11) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.79(11) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C29 119.00(11) . . ?
C36 C37 C38 117.25(10) . . ?
C29 C37 C38 123.64(10) . . ?
C37 C38 C40 109.82(10) . . ?
C37 C38 C39 112.88(10) . . ?
C40 C38 C39 109.74(10) . . ?
C37 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 119.02(15) . 2_556 ?
C42 C41 H41 120.5 . . ?
C43 C41 H41 120.5 2_556 . ?
C43 C42 C41 121.49(15) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C41 119.49(15) . 2_556 ?
C42 C43 H43 120.3 . . ?
C41 C43 H43 120.3 2_556 . ?
C1 B1 C21 134.09(11) . . ?
C1 B1 H1 113.8(9) . . ?
C21 B1 H1 111.6(9) . . ?

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
C9 N1 C1 B1 8.29(19) . . . . ?
C2 N1 C1 B1 -178.54(11) . . . . ?
C9 N1 C1 C6 -178.06(10) . . . . ?
C2 N1 C1 C6 -4.90(14) . . . . ?
C1 N1 C2 C5 19.32(13) . . . . ?
C9 N1 C2 C5 -167.05(10) . . . . ?
C1 N1 C2 C4 137.69(11) . . . . ?
C9 N1 C2 C4 -48.67(13) . . . . ?
C1 N1 C2 C3 -101.03(12) . . . . ?
C9 N1 C2 C3 72.61(13) . . . . ?
N1 C2 C5 C6 -25.60(12) . . . . ?
C4 C2 C5 C6 -145.18(10) . . . . ?
C3 C2 C5 C6 93.38(11) . . . . ?
N1 C1 C6 C8 -130.16(11) . . . . ?
B1 C1 C6 C8 42.70(18) . . . . ?
N1 C1 C6 C7 106.29(12) . . . . ?
B1 C1 C6 C7 -80.86(17) . . . . ?
N1 C1 C6 C5 -11.80(13) . . . . ?
B1 C1 C6 C5 161.05(13) . . . . ?
C2 C5 C6 C8 143.92(10) . . . . ?
C2 C5 C6 C7 -94.70(12) . . . . ?
C2 C5 C6 C1 23.79(12) . . . . ?
C1 N1 C9 C17 -99.19(14) . . . . ?
C2 N1 C9 C17 87.90(13) . . . . ?
C1 N1 C9 C10 83.30(15) . . . . ?
C2 N1 C9 C10 -89.61(13) . . . . ?
C17 C9 C10 C14 -4.39(16) . . . . ?
N1 C9 C10 C14 173.07(10) . . . . ?
C17 C9 C10 C11 171.16(10) . . . . ?
N1 C9 C10 C11 -11.38(17) . . . . ?
C14 C10 C11 C13 -58.82(14) . . . . ?
C9 C10 C11 C13 125.60(12) . . . . ?
C14 C10 C11 C12 63.39(14) . . . . ?
C9 C10 C11 C12 -112.19(12) . . . . ?
C9 C10 C14 C15 1.36(17) . . . . ?
C11 C10 C14 C15 -174.46(11) . . . . ?
C10 C14 C15 C16 1.77(18) . . . . ?
C14 C15 C16 C17 -1.94(18) . . . . ?
C15 C16 C17 C9 -1.04(17) . . . . ?
C15 C16 C17 C18 175.21(11) . . . . ?
C10 C9 C17 C16 4.23(16) . . . . ?
N1 C9 C17 C16 -173.28(10) . . . . ?
C10 C9 C17 C18 -171.81(10) . . . . ?
N1 C9 C17 C18 10.68(16) . . . . ?
C16 C17 C18 C19 -70.31(13) . . . . ?
C9 C17 C18 C19 105.75(13) . . . . ?
C16 C17 C18 C20 51.98(15) . . . . ?
C9 C17 C18 C20 -131.97(12) . . . . ?
C29 N2 C21 C26 175.81(10) . . . . ?
C22 N2 C21 C26 -29.72(12) . . . . ?
C29 N2 C21 B1 43.83(15) . . . . ?
C22 N2 C21 B1 -161.70(10) . . . . ?
C29 N2 C22 C24 -49.52(14) . . . . ?
C21 N2 C22 C24 154.67(10) . . . . ?
C29 N2 C22 C25 -167.31(10) . . . . ?
C21 N2 C22 C25 36.87(12) . . . . ?
C29 N2 C22 C23 73.00(13) . . . . ?
C21 N2 C22 C23 -82.82(12) . . . . ?
N2 C22 C25 C26 -28.48(12) . . . . ?
C24 C22 C25 C26 -146.89(10) . . . . ?
C23 C22 C25 C26 92.92(12) . . . . ?
C22 C25 C26 C28 132.60(11) . . . . ?
C22 C25 C26 C27 -107.80(12) . . . . ?
C22 C25 C26 C21 12.37(13) . . . . ?
N2 C21 C26 C28 -108.85(11) . . . . ?
B1 C21 C26 C28 18.27(16) . . . . ?
N2 C21 C26 C27 127.95(11) . . . . ?
B1 C21 C26 C27 -104.93(14) . . . . ?
N2 C21 C26 C25 9.34(12) . . . . ?
B1 C21 C26 C25 136.45(12) . . . . ?
C21 N2 C29 C37 67.08(15) . . . . ?
C22 N2 C29 C37 -85.63(13) . . . . ?
C21 N2 C29 C30 -114.65(12) . . . . ?
C22 N2 C29 C30 92.64(12) . . . . ?
C37 C29 C30 C34 3.88(16) . . . . ?
N2 C29 C30 C34 -174.46(10) . . . . ?
C37 C29 C30 C31 -172.72(10) . . . . ?
N2 C29 C30 C31 8.95(16) . . . . ?
C34 C30 C31 C33 56.42(14) . . . . ?
C29 C30 C31 C33 -126.93(12) . . . . ?
C34 C30 C31 C32 -64.52(13) . . . . ?
C29 C30 C31 C32 112.13(12) . . . . ?
C29 C30 C34 C35 -1.84(17) . . . . ?
C31 C30 C34 C35 174.95(11) . . . . ?
C30 C34 C35 C36 -1.06(18) . . . . ?
C34 C35 C36 C37 1.93(18) . . . . ?
C35 C36 C37 C29 0.14(17) . . . . ?
C35 C36 C37 C38 -176.26(11) . . . . ?
C30 C29 C37 C36 -3.05(16) . . . . ?
N2 C29 C37 C36 175.20(10) . . . . ?
C30 C29 C37 C38 173.12(10) . . . . ?
N2 C29 C37 C38 -8.64(17) . . . . ?
C36 C37 C38 C40 68.25(13) . . . . ?
C29 C37 C38 C40 -107.98(12) . . . . ?
C36 C37 C38 C39 -54.55(15) . . . . ?
C29 C37 C38 C39 129.23(12) . . . . ?
C43 C41 C42 C43 0.5(3) 2_556 . . . ?
C41 C42 C43 C41 -0.5(3) . . . 2_556 ?
N1 C1 B1 C21 178.52(13) . . . . ?
C6 C1 B1 C21 6.5(3) . . . . ?
N2 C21 B1 C1 -161.84(14) . . . . ?
C26 C21 B1 C1 75.5(2) . . . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.039

