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

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

data_6_x2375fin
_database_code_depnum_ccdc_archive 'CCDC 1958031'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H44 B20 N4 O7 S2, 0.5(C3 H6 O)'
_chemical_formula_sum            'C22.50 H47 B20 N4 O7.50 S2'
_chemical_formula_weight         773.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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                   11.2240(3)
_cell_length_b                   30.3783(7)
_cell_length_c                   12.4349(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.902(3)
_cell_angle_gamma                90
_cell_volume                     4056.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.1530
_cell_measurement_theta_max      28.0700

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            36542
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.011
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        26.375
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17888
_reflns_number_gt                13859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.861
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Carbaborane C atoms are localized from a bond length- and
 displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²] 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 5210 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         17888
_refine_ls_number_parameters     1275
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85128(9) 0.69220(3) 0.43796(9) 0.0275(2) Uani 1 1 d . . . . .
S2 S 0.57168(8) 0.59328(3) 0.61213(9) 0.0298(2) Uani 1 1 d . . . . .
O1 O 0.8750(2) 0.52065(9) 0.1830(2) 0.0358(6) Uani 1 1 d . . . . .
O2 O 1.0805(2) 0.52861(8) 0.2670(2) 0.0311(6) Uani 1 1 d . . . . .
O3 O 1.2644(2) 0.49505(8) 0.0899(2) 0.0314(6) Uani 1 1 d . . . . .
O4 O 1.3136(2) 0.58045(8) 0.2069(2) 0.0354(7) Uani 1 1 d . . . . .
O5 O 1.4864(2) 0.55612(9) 0.1647(3) 0.0397(7) Uani 1 1 d . . . . .
O6 O 1.4837(2) 0.44837(8) 0.2830(2) 0.0289(6) Uani 1 1 d . . . . .
O7 O 1.3406(2) 0.42483(9) 0.1258(2) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.8417(2) 0.60477(9) 0.4167(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.7158(3) 0.63966(9) 0.5162(3) 0.0232(7) Uani 1 1 d . . . . .
N3 N 0.7049(2) 0.56187(9) 0.4908(2) 0.0192(6) Uani 1 1 d . . . . .
N4 N 0.8350(3) 0.52938(10) 0.4021(3) 0.0220(7) Uani 1 1 d . . . . .
C1 C 1.1266(4) 0.73300(14) 0.2743(4) 0.0369(11) Uani 1 1 d . . . . .
C2 C 1.1022(4) 0.64961(14) 0.2295(4) 0.0310(9) Uani 1 1 d . . . . .
C3 C 0.7986(3) 0.63938(11) 0.4565(3) 0.0213(8) Uani 1 1 d . . . . .
C4 C 0.6753(3) 0.59958(11) 0.5310(3) 0.0212(8) Uani 1 1 d . . . . .
C5 C 0.7929(3) 0.56624(11) 0.4371(3) 0.0210(8) Uani 1 1 d . . . . .
C6 C 0.9575(3) 0.52823(13) 0.3854(3) 0.0240(8) Uani 1 1 d . . . . .
C7 C 0.9601(3) 0.52573(11) 0.2660(3) 0.0242(8) Uani 1 1 d . . . . .
C8 C 1.1091(3) 0.52065(15) 0.1629(3) 0.0325(9) Uani 1 1 d . . . . .
C9 C 1.2424(3) 0.50492(13) 0.1945(3) 0.0269(8) Uani 1 1 d . . . . .
C10 C 1.3392(3) 0.53744(12) 0.2582(3) 0.0253(8) Uani 1 1 d . . . . .
C11 C 1.4693(3) 0.52599(12) 0.2472(3) 0.0278(8) Uani 1 1 d . . . . .
C12 C 1.4812(3) 0.48077(13) 0.2009(3) 0.0264(9) Uani 1 1 d . . . . .
C13 C 1.3700(3) 0.46828(13) 0.1015(3) 0.0328(9) Uani 1 1 d . . . . .
C14 C 1.4132(3) 0.59388(13) 0.1638(3) 0.0326(9) Uani 1 1 d . . . . .
C15 C 1.3579(4) 0.60760(15) 0.0439(4) 0.0516(12) Uani 1 1 d . . . . .
H15A H 1.424815 0.614452 0.010517 0.077 Uiso 1 1 calc R U . . .
H15B H 1.305863 0.633740 0.040855 0.077 Uiso 1 1 calc R U . . .
H15C H 1.306830 0.583584 0.001764 0.077 Uiso 1 1 calc R U . . .
C16 C 1.4879(4) 0.62941(14) 0.2374(4) 0.0488(12) Uani 1 1 d . . . . .
H16A H 1.517324 0.618838 0.315096 0.073 Uiso 1 1 calc R U . . .
H16B H 1.435482 0.655485 0.234023 0.073 Uiso 1 1 calc R U . . .
H16C H 1.559441 0.637090 0.211032 0.073 Uiso 1 1 calc R U . . .
C17 C 1.4324(3) 0.40940(13) 0.2245(3) 0.0348(10) Uani 1 1 d . . . . .
C18 C 1.5295(4) 0.38290(14) 0.1904(4) 0.0453(12) Uani 1 1 d . . . . .
H18A H 1.568341 0.401328 0.145289 0.068 Uiso 1 1 calc R U . . .
H18B H 1.489986 0.357379 0.146079 0.068 Uiso 1 1 calc R U . . .
H18C H 1.593303 0.372828 0.257908 0.068 Uiso 1 1 calc R U . . .
C19 C 1.3700(4) 0.38405(14) 0.2964(4) 0.0498(13) Uani 1 1 d . . . . .
H19A H 1.432905 0.373653 0.364105 0.075 Uiso 1 1 calc R U . . .
H19B H 1.325929 0.358754 0.254163 0.075 Uiso 1 1 calc R U . . .
H19C H 1.310501 0.403155 0.318080 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6562(4) 0.71364(13) 0.8326(4) 0.0318(10) Uani 1 1 d . . . . .
C21 C 0.4395(4) 0.72490(13) 0.6874(4) 0.0320(10) Uani 1 1 d . . . . .
B1 B 1.1370(5) 0.69717(16) 0.1744(5) 0.0382(12) Uani 1 1 d . . . . .
B2 B 1.1969(5) 0.68437(16) 0.3198(5) 0.0369(12) Uani 1 1 d . . . . .
B3 B 1.0051(5) 0.73005(17) 0.1556(5) 0.0399(13) Uani 1 1 d . . . . .
B4 B 0.9890(5) 0.67371(16) 0.1247(4) 0.0356(12) Uani 1 1 d . . . . .
B5 B 1.1019(4) 0.71006(15) 0.3907(4) 0.0309(11) Uani 1 1 d . . . . .
B6 B 0.9817(4) 0.73833(15) 0.2885(4) 0.0318(11) Uani 1 1 d . . . . .
B7 B 0.8904(4) 0.69912(16) 0.1945(4) 0.0324(11) Uani 1 1 d . . . . .
B8 B 0.9529(4) 0.64702(15) 0.2384(4) 0.0280(10) Uani 1 1 d . . . . .
B9 B 1.0837(4) 0.65350(15) 0.3606(4) 0.0282(10) Uani 1 1 d . . . . .
B10 B 0.9500(4) 0.68702(13) 0.3407(4) 0.0234(10) Uani 1 1 d . . . . .
B11 B 0.5172(4) 0.73762(16) 0.8210(4) 0.0319(11) Uani 1 1 d . . . . .
B12 B 0.5887(4) 0.74064(15) 0.7101(4) 0.0305(11) Uani 1 1 d . . . . .
B13 B 0.5554(4) 0.68655(15) 0.8885(4) 0.0295(10) Uani 1 1 d . . . . .
B14 B 0.4100(4) 0.69429(15) 0.7907(4) 0.0290(10) Uani 1 1 d . . . . .
B15 B 0.6726(4) 0.69166(14) 0.7112(4) 0.0268(10) Uani 1 1 d . . . . .
B16 B 0.6519(4) 0.65785(15) 0.8210(4) 0.0285(10) Uani 1 1 d . . . . .
B17 B 0.4924(4) 0.64435(15) 0.7908(4) 0.0269(10) Uani 1 1 d . . . . .
B18 B 0.4142(4) 0.67029(14) 0.6616(4) 0.0256(10) Uani 1 1 d . . . . .
B19 B 0.5252(4) 0.69872(14) 0.6118(4) 0.0275(10) Uani 1 1 d . . . . .
B20 B 0.5637(4) 0.64746(13) 0.6801(4) 0.0217(9) Uani 1 1 d . . . . .
H1N4 H 0.807(4) 0.5040(13) 0.415(3) 0.040(12) Uiso 1 1 d . . . . .
H1X H 1.208(3) 0.6985(11) 0.127(3) 0.034(10) Uiso 1 1 d . . . . .
H2X H 1.294(4) 0.6803(13) 0.355(4) 0.055(13) Uiso 1 1 d . . . . .
H3X H 0.986(3) 0.7542(13) 0.096(4) 0.048(13) Uiso 1 1 d . . . . .
H4X H 0.954(4) 0.6608(13) 0.043(4) 0.049(12) Uiso 1 1 d . . . . .
H5X H 1.136(3) 0.7242(10) 0.465(3) 0.016(9) Uiso 1 1 d . . . . .
H6X H 0.953(3) 0.7703(12) 0.326(3) 0.036(11) Uiso 1 1 d . . . . .
H7X H 0.790(3) 0.7054(11) 0.155(3) 0.028(10) Uiso 1 1 d . . . . .
H8X H 0.906(3) 0.6172(10) 0.222(3) 0.017(9) Uiso 1 1 d . . . . .
H9X H 1.113(3) 0.6250(12) 0.419(3) 0.033(10) Uiso 1 1 d . . . . .
H11X H 0.507(3) 0.7685(11) 0.863(3) 0.029(10) Uiso 1 1 d . . . . .
H12X H 0.615(3) 0.7722(11) 0.691(3) 0.025(10) Uiso 1 1 d . . . . .
H13X H 0.582(3) 0.6859(11) 0.979(3) 0.033(10) Uiso 1 1 d . . . . .
H14X H 0.324(3) 0.6983(11) 0.811(3) 0.030(10) Uiso 1 1 d . . . . .
H15X H 0.757(3) 0.6935(11) 0.695(3) 0.025(9) Uiso 1 1 d . . . . .
H16X H 0.723(3) 0.6381(12) 0.870(3) 0.032(10) Uiso 1 1 d . . . . .
H17X H 0.463(3) 0.6144(11) 0.820(3) 0.019(9) Uiso 1 1 d . . . . .
H18X H 0.331(3) 0.6597(10) 0.601(3) 0.025(9) Uiso 1 1 d . . . . .
H19X H 0.505(3) 0.7071(11) 0.521(3) 0.035(11) Uiso 1 1 d . . . . .
H1 H 1.180(4) 0.7583(14) 0.291(4) 0.050(13) Uiso 1 1 d . . . . .
H2 H 1.132(4) 0.6219(13) 0.211(3) 0.042(12) Uiso 1 1 d . . . . .
H6A H 1.010(3) 0.5525(12) 0.422(3) 0.031(10) Uiso 1 1 d . . . . .
H6B H 0.999(3) 0.5013(12) 0.419(3) 0.028(10) Uiso 1 1 d . . . . .
H8A H 1.095(3) 0.5490(13) 0.116(3) 0.047(12) Uiso 1 1 d . . . . .
H8B H 1.055(3) 0.4964(11) 0.121(3) 0.022(9) Uiso 1 1 d . . . . .
H9 H 1.251(3) 0.4752(11) 0.242(3) 0.022(9) Uiso 1 1 d . . . . .
H10 H 1.338(3) 0.5406(10) 0.343(3) 0.018(9) Uiso 1 1 d . . . . .
H11 H 1.536(3) 0.5301(10) 0.320(3) 0.019(9) Uiso 1 1 d . . . . .
H12 H 1.562(3) 0.4781(11) 0.176(3) 0.030(10) Uiso 1 1 d . . . . .
H13 H 1.391(3) 0.4682(10) 0.024(3) 0.021(9) Uiso 1 1 d . . . . .
H20 H 0.726(3) 0.7262(11) 0.884(3) 0.030(11) Uiso 1 1 d . . . . .
H21 H 0.376(4) 0.7425(13) 0.648(3) 0.040(12) Uiso 1 1 d . . . . .
S3 S 0.64261(8) 0.31042(3) 0.55459(8) 0.0249(2) Uani 1 1 d . . . . .
S4 S 0.88826(9) 0.41074(3) 0.35117(9) 0.0300(2) Uani 1 1 d . . . . .
O8 O 0.3724(2) 0.47424(10) 0.4769(2) 0.0440(7) Uani 1 1 d . . . . .
O9 O 0.3489(2) 0.46062(8) 0.6469(2) 0.0284(6) Uani 1 1 d . . . . .
O10 O 0.0283(2) 0.48380(7) 0.6233(2) 0.0254(5) Uani 1 1 d . . . . .
O11 O 0.1540(2) 0.41095(9) 0.7731(2) 0.0347(6) Uani 1 1 d . . . . .
O12 O -0.0089(2) 0.43780(8) 0.8262(2) 0.0316(6) Uani 1 1 d . . . . .
O13 O 0.0962(2) 0.55005(8) 0.8307(2) 0.0306(6) Uani 1 1 d . . . . .
O14 O -0.0112(2) 0.55768(8) 0.6465(2) 0.0313(6) Uani 1 1 d . . . . .
N5 N 0.6350(2) 0.39878(9) 0.5631(2) 0.0212(7) Uani 1 1 d . . . . .
N6 N 0.7581(3) 0.36439(9) 0.4607(3) 0.0234(7) Uani 1 1 d . . . . .
N7 N 0.7512(2) 0.44263(9) 0.4686(2) 0.0207(6) Uani 1 1 d . . . . .
N8 N 0.6333(3) 0.47443(10) 0.5706(3) 0.0219(7) Uani 1 1 d . . . . .
C22 C 0.4115(4) 0.35236(14) 0.7798(4) 0.0310(10) Uani 1 1 d . . . . .
C23 C 0.3738(4) 0.26967(14) 0.7298(4) 0.0347(10) Uani 1 1 d . . . . .
C24 C 0.6819(3) 0.36429(11) 0.5249(3) 0.0210(8) Uani 1 1 d . . . . .
C25 C 0.7885(3) 0.40448(11) 0.4361(3) 0.0227(8) Uani 1 1 d . . . . .
C26 C 0.6733(3) 0.43776(11) 0.5330(3) 0.0211(8) Uani 1 1 d . . . . .
C27 C 0.5518(3) 0.47356(13) 0.6413(3) 0.0225(8) Uani 1 1 d . . . . .
C28 C 0.4155(3) 0.46959(11) 0.5755(3) 0.0246(8) Uani 1 1 d . . . . .
C29 C 0.2156(3) 0.45801(14) 0.5988(3) 0.0283(8) Uani 1 1 d . . . . .
C30 C 0.1592(3) 0.48071(12) 0.6803(3) 0.0235(8) Uani 1 1 d . . . . .
C31 C 0.1776(3) 0.45707(12) 0.7907(3) 0.0268(9) Uani 1 1 d . . . . .
C32 C 0.0822(3) 0.47187(12) 0.8509(3) 0.0268(8) Uani 1 1 d . . . . .
C33 C 0.0126(3) 0.51338(12) 0.8030(3) 0.0271(9) Uani 1 1 d . . . . .
C34 C -0.0334(3) 0.51386(11) 0.6755(3) 0.0251(8) Uani 1 1 d . . . . .
C35 C 0.0514(3) 0.39800(13) 0.8129(3) 0.0304(9) Uani 1 1 d . . . . .
C36 C -0.0387(4) 0.37152(14) 0.7240(4) 0.0495(13) Uani 1 1 d . . . . .
H36A H -0.111621 0.364371 0.748868 0.074 Uiso 1 1 calc R U . . .
H36B H 0.001539 0.344244 0.710782 0.074 Uiso 1 1 calc R U . . .
H36C H -0.064839 0.388611 0.654264 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0998(4) 0.37441(14) 0.9239(4) 0.0463(11) Uani 1 1 d . . . . .
H37A H 0.158489 0.393516 0.977558 0.069 Uiso 1 1 calc R U . . .
H37B H 0.142213 0.347307 0.913108 0.069 Uiso 1 1 calc R U . . .
H37C H 0.029998 0.367108 0.953162 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0465(3) 0.58225(12) 0.7464(3) 0.0319(9) Uani 1 1 d . . . . .
C39 C -0.0510(4) 0.60989(14) 0.7773(4) 0.0481(12) Uani 1 1 d . . . . .
H39A H -0.116105 0.590671 0.789228 0.072 Uiso 1 1 calc R U . . .
H39B H -0.087889 0.630593 0.716277 0.072 Uiso 1 1 calc R U . . .
H39C H -0.011971 0.626312 0.846448 0.072 Uiso 1 1 calc R U . . .
C40 C 0.1511(4) 0.60920(14) 0.7274(4) 0.0462(12) Uani 1 1 d . . . . .
H40A H 0.192694 0.625484 0.796085 0.069 Uiso 1 1 calc R U . . .
H40B H 0.117487 0.630007 0.665796 0.069 Uiso 1 1 calc R U . . .
H40C H 0.211119 0.589659 0.707915 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8403(4) 0.28124(13) 0.1663(4) 0.0340(10) Uani 1 1 d . . . . .
C42 C 1.0540(4) 0.27861(13) 0.3222(4) 0.0331(10) Uani 1 1 d . . . . .
B21 B 0.3739(5) 0.30520(17) 0.8334(5) 0.0374(12) Uani 1 1 d . . . . .
B22 B 0.3084(4) 0.31928(16) 0.6909(4) 0.0337(11) Uani 1 1 d . . . . .
B23 B 0.5266(5) 0.32597(16) 0.8793(4) 0.0331(11) Uani 1 1 d . . . . .
B24 B 0.5015(5) 0.26967(16) 0.8448(4) 0.0334(11) Uani 1 1 d . . . . .
B25 B 0.4193(4) 0.34913(15) 0.6454(4) 0.0273(10) Uani 1 1 d . . . . .
B26 B 0.5558(4) 0.35316(15) 0.7625(4) 0.0277(10) Uani 1 1 d . . . . .
B27 B 0.6144(4) 0.29958(15) 0.8011(4) 0.0300(11) Uani 1 1 d . . . . .
B28 B 0.5147(4) 0.26260(15) 0.7069(4) 0.0279(10) Uani 1 1 d . . . . .
B29 B 0.3936(4) 0.29255(15) 0.6118(4) 0.0300(11) Uani 1 1 d . . . . .
B30 B 0.5485(4) 0.31384(14) 0.6559(4) 0.0222(9) Uani 1 1 d . . . . .
B31 B 0.9856(4) 0.26039(16) 0.1915(4) 0.0331(11) Uani 1 1 d . . . . .
B32 B 0.9073(4) 0.26035(16) 0.2970(4) 0.0310(11) Uani 1 1 d . . . . .
B33 B 0.9426(4) 0.30806(15) 0.1126(4) 0.0301(10) Uani 1 1 d . . . . .
B34 B 1.0853(4) 0.30625(16) 0.2143(5) 0.0364(12) Uani 1 1 d . . . . .
B35 B 0.8142(4) 0.30787(14) 0.2794(4) 0.0273(10) Uani 1 1 d . . . . .
B36 B 0.8364(4) 0.33762(15) 0.1640(4) 0.0284(10) Uani 1 1 d . . . . .
B37 B 0.9944(4) 0.35423(15) 0.1985(4) 0.0280(10) Uani 1 1 d . . . . .
B38 B 1.0704(4) 0.33425(15) 0.3346(4) 0.0299(11) Uani 1 1 d . . . . .
B39 B 0.9591(4) 0.30577(15) 0.3858(4) 0.0300(10) Uani 1 1 d . . . . .
B40 B 0.9149(4) 0.35424(13) 0.3031(4) 0.0224(9) Uani 1 1 d . . . . .
H1N8 H 0.653(3) 0.4985(12) 0.545(3) 0.033(11) Uiso 1 1 d . . . . .
H21X H 0.318(3) 0.3009(11) 0.885(3) 0.027(10) Uiso 1 1 d . . . . .
H22X H 0.205(3) 0.3270(12) 0.660(3) 0.042(11) Uiso 1 1 d . . . . .
H23X H 0.557(3) 0.3403(11) 0.961(3) 0.030(10) Uiso 1 1 d . . . . .
H24X H 0.515(3) 0.2428(11) 0.899(3) 0.020(9) Uiso 1 1 d . . . . .
H25X H 0.388(3) 0.3737(11) 0.592(3) 0.022(9) Uiso 1 1 d . . . . .
H26X H 0.611(3) 0.3831(11) 0.778(3) 0.018(9) Uiso 1 1 d . . . . .
H27X H 0.710(4) 0.2943(12) 0.840(3) 0.047(12) Uiso 1 1 d . . . . .
H28X H 0.536(3) 0.2298(11) 0.687(3) 0.025(9) Uiso 1 1 d . . . . .
H29X H 0.347(3) 0.2805(12) 0.529(3) 0.040(11) Uiso 1 1 d . . . . .
H31X H 1.008(3) 0.2303(12) 0.167(3) 0.032(10) Uiso 1 1 d . . . . .
H32X H 0.879(3) 0.2294(12) 0.321(3) 0.029(10) Uiso 1 1 d . . . . .
H33X H 0.930(3) 0.3075(11) 0.027(3) 0.029(10) Uiso 1 1 d . . . . .
H34X H 1.170(3) 0.3017(11) 0.202(3) 0.031(10) Uiso 1 1 d . . . . .
H35X H 0.716(3) 0.3063(11) 0.294(3) 0.031(10) Uiso 1 1 d . . . . .
H36X H 0.758(3) 0.3560(12) 0.106(3) 0.042(11) Uiso 1 1 d . . . . .
H37X H 1.017(3) 0.3863(12) 0.163(3) 0.033(10) Uiso 1 1 d . . . . .
H38X H 1.145(3) 0.3463(10) 0.394(3) 0.020(9) Uiso 1 1 d . . . . .
H39X H 0.976(3) 0.3005(11) 0.477(3) 0.038(11) Uiso 1 1 d . . . . .
H22 H 0.384(3) 0.3753(12) 0.802(3) 0.030(11) Uiso 1 1 d . . . . .
H23 H 0.322(3) 0.2437(13) 0.718(3) 0.040(12) Uiso 1 1 d . . . . .
H27A H 0.578(3) 0.4491(10) 0.693(3) 0.013(8) Uiso 1 1 d . . . . .
H27B H 0.565(3) 0.5010(12) 0.686(3) 0.036(11) Uiso 1 1 d . . . . .
H29A H 0.189(4) 0.4280(14) 0.583(3) 0.051(13) Uiso 1 1 d . . . . .
H29B H 0.193(3) 0.4728(11) 0.530(3) 0.023(10) Uiso 1 1 d . . . . .
H30 H 0.196(3) 0.5110(10) 0.702(3) 0.019(9) Uiso 1 1 d . . . . .
H31 H 0.263(3) 0.4610(10) 0.836(3) 0.024(9) Uiso 1 1 d . . . . .
H32 H 0.123(3) 0.4752(10) 0.929(3) 0.012(8) Uiso 1 1 d . . . . .
H33 H -0.059(3) 0.5156(11) 0.832(3) 0.022(9) Uiso 1 1 d . . . . .
H34 H -0.127(3) 0.5072(9) 0.645(3) 0.014(8) Uiso 1 1 d . . . . .
H41 H 0.765(4) 0.2649(13) 0.110(4) 0.051(13) Uiso 1 1 d . . . . .
H42 H 1.115(3) 0.2622(11) 0.367(3) 0.023(10) Uiso 1 1 d . . . . .
O15 O 0.5316(3) 0.45072(11) -0.0762(3) 0.0650(10) Uani 1 1 d . . . . .
C43 C 0.6217(5) 0.52171(16) -0.0556(5) 0.0762(17) Uani 1 1 d . . . . .
H43A H 0.535377 0.531714 -0.085999 0.114 Uiso 1 1 calc R U . . .
H43B H 0.671849 0.533454 -0.101697 0.114 Uiso 1 1 calc R U . . .
H43C H 0.655326 0.532207 0.021834 0.114 Uiso 1 1 calc R U . . .
C44 C 0.6254(4) 0.47268(15) -0.0571(4) 0.0455(11) Uani 1 1 d . . . . .
C45 C 0.7503(4) 0.45192(16) -0.0336(4) 0.0624(14) Uani 1 1 d . . . . .
H45A H 0.741745 0.419841 -0.031920 0.094 Uiso 1 1 calc R U . . .
H45B H 0.803499 0.462161 0.039325 0.094 Uiso 1 1 calc R U . . .
H45C H 0.788036 0.460064 -0.092633 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.748(4) . ?
S1 B10 1.869(4) . ?
S2 C4 1.757(3) . ?
S2 B20 1.864(4) . ?
O1 C7 1.195(4) . ?
O2 C7 1.351(4) . ?
O2 C8 1.441(4) . ?
O3 C13 1.410(4) . ?
O3 C9 1.425(4) . ?
O4 C14 1.433(4) . ?
O4 C10 1.445(4) . ?
O5 C14 1.409(4) . ?
O5 C11 1.429(4) . ?
O6 C12 1.413(4) . ?
O6 C17 1.421(4) . ?
O7 C13 1.414(5) . ?
O7 C17 1.432(5) . ?
N1 C3 1.313(4) . ?
N1 C5 1.347(4) . ?
N2 C4 1.331(4) . ?
N2 C3 1.348(4) . ?
N3 C4 1.331(4) . ?
N3 C5 1.349(4) . ?
N4 C5 1.337(4) . ?
N4 C6 1.449(4) . ?
N4 H1N4 0.86(4) . ?
C1 B1 1.681(6) . ?
C1 B2 1.693(7) . ?
C1 B6 1.694(6) . ?
C1 B3 1.696(7) . ?
C1 B5 1.699(6) . ?
C1 H1 0.96(4) . ?
C2 B2 1.677(6) . ?
C2 B1 1.692(6) . ?
C2 B4 1.700(7) . ?
C2 B9 1.706(6) . ?
C2 B8 1.714(6) . ?
C2 H2 0.96(4) . ?
C6 C7 1.496(5) . ?
C6 H6A 0.97(3) . ?
C6 H6B 0.97(3) . ?
C8 C9 1.511(5) . ?
C8 H8A 1.03(4) . ?
C8 H8B 1.00(3) . ?
C9 C10 1.510(5) . ?
C9 H9 1.07(3) . ?
C10 C11 1.546(5) . ?
C10 H10 1.07(3) . ?
C11 C12 1.510(5) . ?
C11 H11 1.00(3) . ?
C12 C13 1.527(5) . ?
C12 H12 1.04(3) . ?
C13 H13 1.06(3) . ?
C14 C15 1.499(6) . ?
C14 C16 1.503(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.499(6) . ?
C17 C18 1.512(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 B11 1.690(6) . ?
C20 B16 1.701(6) . ?
C20 B12 1.702(7) . ?
C20 B13 1.702(6) . ?
C20 B15 1.709(6) . ?
C20 H20 0.93(4) . ?
C21 B11 1.681(7) . ?
C21 B12 1.684(6) . ?
C21 B14 1.695(6) . ?
C21 B18 1.698(6) . ?
C21 B19 1.721(6) . ?
C21 H21 0.91(4) . ?
B1 B3 1.744(7) . ?
B1 B4 1.748(7) . ?
B1 B2 1.779(8) . ?
B1 H1X 1.12(4) . ?
B2 B5 1.752(7) . ?
B2 B9 1.767(6) . ?
B2 H2X 1.06(4) . ?
B3 B4 1.752(7) . ?
B3 B6 1.765(7) . ?
B3 B7 1.771(7) . ?
B3 H3X 1.02(4) . ?
B4 B7 1.769(7) . ?
B4 B8 1.776(7) . ?
B4 H4X 1.05(4) . ?
B5 B9 1.758(6) . ?
B5 B10 1.780(6) . ?
B5 B6 1.782(7) . ?
B5 H5X 0.99(3) . ?
B6 B10 1.765(6) . ?
B6 B7 1.772(7) . ?
B6 H6X 1.16(4) . ?
B7 B8 1.753(7) . ?
B7 B10 1.784(7) . ?
B7 H7X 1.11(3) . ?
B8 B10 1.767(6) . ?
B8 B9 1.791(6) . ?
B8 H8X 1.04(3) . ?
B9 B10 1.771(6) . ?
B9 H9X 1.12(4) . ?
B11 B14 1.748(7) . ?
B11 B13 1.757(7) . ?
B11 B12 1.788(7) . ?
B11 H11X 1.10(3) . ?
B12 B15 1.759(6) . ?
B12 B19 1.765(6) . ?
B12 H12X 1.05(3) . ?
B13 B14 1.744(6) . ?
B13 B17 1.766(6) . ?
B13 B16 1.780(6) . ?
B13 H13X 1.08(4) . ?
B14 B18 1.776(7) . ?
B14 B17 1.776(6) . ?
B14 H14X 1.08(3) . ?
B15 B19 1.767(6) . ?
B15 B16 1.777(6) . ?
B15 B20 1.781(6) . ?
B15 H15X 1.02(3) . ?
B16 B17 1.767(6) . ?
B16 B20 1.772(6) . ?
B16 H16X 1.04(4) . ?
B17 B18 1.775(6) . ?
B17 B20 1.785(6) . ?
B17 H17X 1.07(3) . ?
B18 B20 1.768(6) . ?
B18 B19 1.769(6) . ?
B18 H18X 1.07(3) . ?
B19 B20 1.766(6) . ?
B19 H19X 1.11(4) . ?
S3 C24 1.761(3) . ?
S3 B30 1.867(4) . ?
S4 C25 1.758(4) . ?
S4 B40 1.870(4) . ?
O8 C28 1.189(4) . ?
O9 C28 1.344(4) . ?
O9 C29 1.443(4) . ?
O10 C34 1.413(4) . ?
O10 C30 1.437(4) . ?
O11 C31 1.431(4) . ?
O11 C35 1.434(4) . ?
O12 C35 1.419(4) . ?
O12 C32 1.425(4) . ?
O13 C38 1.424(4) . ?
O13 C33 1.432(4) . ?
O14 C34 1.420(4) . ?
O14 C38 1.433(4) . ?
N5 C24 1.321(4) . ?
N5 C26 1.349(4) . ?
N6 C25 1.325(4) . ?
N6 C24 1.329(4) . ?
N7 C25 1.334(4) . ?
N7 C26 1.355(4) . ?
N8 C26 1.335(4) . ?
N8 C27 1.441(4) . ?
N8 H1N8 0.85(4) . ?
C22 B22 1.681(6) . ?
C22 B21 1.685(6) . ?
C22 B26 1.695(6) . ?
C22 B25 1.702(6) . ?
C22 B23 1.707(6) . ?
C22 H22 0.84(4) . ?
C23 B21 1.680(6) . ?
C23 B22 1.684(6) . ?
C23 B29 1.696(6) . ?
C23 B28 1.700(6) . ?
C23 B24 1.706(7) . ?
C23 H23 0.97(4) . ?
C27 C28 1.516(5) . ?
C27 H27A 0.97(3) . ?
C27 H27B 0.99(4) . ?
C29 C30 1.509(5) . ?
C29 H29A 0.96(4) . ?
C29 H29B 0.93(3) . ?
C30 C31 1.509(5) . ?
C30 H30 1.01(3) . ?
C31 C32 1.541(5) . ?
C31 H31 0.97(3) . ?
C32 C33 1.511(5) . ?
C32 H32 0.95(3) . ?
C33 C34 1.518(5) . ?
C33 H33 0.97(3) . ?
C34 H34 1.03(3) . ?
C35 C36 1.497(5) . ?
C35 C37 1.509(5) . ?
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 1.506(5) . ?
C38 C39 1.514(5) . ?
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 B31 1.692(6) . ?
C41 B33 1.695(6) . ?
C41 B32 1.703(7) . ?
C41 B36 1.713(6) . ?
C41 B35 1.720(6) . ?
C41 H41 1.05(4) . ?
C42 B31 1.676(7) . ?
C42 B32 1.678(6) . ?
C42 B38 1.702(6) . ?
C42 B34 1.704(7) . ?
C42 B39 1.712(6) . ?
C42 H42 0.90(3) . ?
B21 B23 1.759(7) . ?
B21 B22 1.762(7) . ?
B21 B24 1.765(7) . ?
B21 H21X 1.03(4) . ?
B22 B29 1.758(7) . ?
B22 B25 1.761(6) . ?
B22 H22X 1.14(4) . ?
B23 B27 1.765(7) . ?
B23 B24 1.766(7) . ?
B23 B26 1.782(7) . ?
B23 H23X 1.07(4) . ?
B24 B27 1.768(7) . ?
B24 B28 1.777(7) . ?
B24 H24X 1.04(3) . ?
B25 B29 1.772(6) . ?
B25 B30 1.778(6) . ?
B25 B26 1.785(6) . ?
B25 H25X 0.99(3) . ?
B26 B30 1.768(6) . ?
B26 B27 1.769(6) . ?
B26 H26X 1.08(3) . ?
B27 B28 1.768(6) . ?
B27 B30 1.794(6) . ?
B27 H27X 1.05(4) . ?
B28 B30 1.763(6) . ?
B28 B29 1.772(7) . ?
B28 H28X 1.07(3) . ?
B29 B30 1.785(6) . ?
B29 H29X 1.07(4) . ?
B31 B33 1.737(7) . ?
B31 B34 1.757(7) . ?
B31 B32 1.779(7) . ?
B31 H31X 1.02(4) . ?
B32 B39 1.757(7) . ?
B32 B35 1.758(6) . ?
B32 H32X 1.06(3) . ?
B33 B34 1.729(7) . ?
B33 B36 1.754(6) . ?
B33 B37 1.757(6) . ?
B33 H33X 1.03(4) . ?
B34 B37 1.757(6) . ?
B34 B38 1.771(7) . ?
B34 H34X 1.02(3) . ?
B35 B36 1.773(6) . ?
B35 B39 1.774(6) . ?
B35 B40 1.776(6) . ?
B35 H35X 1.17(3) . ?
B36 B40 1.771(6) . ?
B36 B37 1.772(6) . ?
B36 H36X 1.11(4) . ?
B37 B38 1.766(7) . ?
B37 B40 1.778(6) . ?
B37 H37X 1.13(4) . ?
B38 B40 1.780(6) . ?
B38 B39 1.782(6) . ?
B38 H38X 1.01(3) . ?
B39 B40 1.782(6) . ?
B39 H39X 1.11(4) . ?
O15 C44 1.210(5) . ?
C43 C44 1.490(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.487(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C3 S1 B10 107.15(17) . . ?
C4 S2 B20 106.93(17) . . ?
C7 O2 C8 117.7(3) . . ?
C13 O3 C9 113.0(3) . . ?
C14 O4 C10 110.2(3) . . ?
C14 O5 C11 109.1(3) . . ?
C12 O6 C17 106.9(3) . . ?
C13 O7 C17 109.5(3) . . ?
C3 N1 C5 114.2(3) . . ?
C4 N2 C3 112.9(3) . . ?
C4 N3 C5 113.6(3) . . ?
C5 N4 C6 120.5(3) . . ?
C5 N4 H1N4 121(3) . . ?
C6 N4 H1N4 114(3) . . ?
B1 C1 B2 63.6(3) . . ?
B1 C1 B6 114.5(3) . . ?
B2 C1 B6 114.7(3) . . ?
B1 C1 B3 62.2(3) . . ?
B2 C1 B3 115.0(3) . . ?
B6 C1 B3 62.8(3) . . ?
B1 C1 B5 115.3(3) . . ?
B2 C1 B5 62.2(3) . . ?
B6 C1 B5 63.4(3) . . ?
B3 C1 B5 115.5(3) . . ?
B1 C1 H1 120(3) . . ?
B2 C1 H1 115(3) . . ?
B6 C1 H1 117(3) . . ?
B3 C1 H1 121(3) . . ?
B5 C1 H1 113(3) . . ?
B2 C2 B1 63.7(3) . . ?
B2 C2 B4 115.4(4) . . ?
B1 C2 B4 62.0(3) . . ?
B2 C2 B9 63.0(3) . . ?
B1 C2 B9 115.7(3) . . ?
B4 C2 B9 115.5(3) . . ?
B2 C2 B8 115.3(3) . . ?
B1 C2 B8 114.2(3) . . ?
B4 C2 B8 62.7(3) . . ?
B9 C2 B8 63.2(2) . . ?
B2 C2 H2 121(2) . . ?
B1 C2 H2 121(3) . . ?
B4 C2 H2 115(2) . . ?
B9 C2 H2 116(3) . . ?
B8 C2 H2 113(2) . . ?
N1 C3 N2 127.0(3) . . ?
N1 C3 S1 120.6(3) . . ?
N2 C3 S1 112.4(3) . . ?
N3 C4 N2 127.0(3) . . ?
N3 C4 S2 113.7(2) . . ?
N2 C4 S2 119.3(3) . . ?
N4 C5 N1 117.7(3) . . ?
N4 C5 N3 117.2(3) . . ?
N1 C5 N3 125.1(3) . . ?
N4 C6 C7 115.9(3) . . ?
N4 C6 H6A 113(2) . . ?
C7 C6 H6A 108(2) . . ?
N4 C6 H6B 109(2) . . ?
C7 C6 H6B 103(2) . . ?
H6A C6 H6B 107(3) . . ?
O1 C7 O2 124.2(3) . . ?
O1 C7 C6 128.5(3) . . ?
O2 C7 C6 107.2(3) . . ?
O2 C8 C9 106.4(3) . . ?
O2 C8 H8A 110(2) . . ?
C9 C8 H8A 113(2) . . ?
O2 C8 H8B 109(2) . . ?
C9 C8 H8B 108.2(19) . . ?
H8A C8 H8B 110(3) . . ?
O3 C9 C10 109.1(3) . . ?
O3 C9 C8 104.5(3) . . ?
C10 C9 C8 115.9(3) . . ?
O3 C9 H9 108.1(18) . . ?
C10 C9 H9 109.3(17) . . ?
C8 C9 H9 109.6(17) . . ?
O4 C10 C9 109.9(3) . . ?
O4 C10 C11 103.6(3) . . ?
C9 C10 C11 111.1(3) . . ?
O4 C10 H10 107.3(17) . . ?
C9 C10 H10 111.4(16) . . ?
C11 C10 H10 113.0(16) . . ?
O5 C11 C12 105.3(3) . . ?
O5 C11 C10 104.3(3) . . ?
C12 C11 C10 115.4(3) . . ?
O5 C11 H11 110.2(19) . . ?
C12 C11 H11 109.3(18) . . ?
C10 C11 H11 112.0(19) . . ?
O6 C12 C11 110.1(3) . . ?
O6 C12 C13 104.6(3) . . ?
C11 C12 C13 113.1(3) . . ?
O6 C12 H12 109(2) . . ?
C11 C12 H12 111(2) . . ?
C13 C12 H12 109(2) . . ?
O3 C13 O7 108.6(3) . . ?
O3 C13 C12 113.9(3) . . ?
O7 C13 C12 104.2(3) . . ?
O3 C13 H13 108.2(17) . . ?
O7 C13 H13 108.7(17) . . ?
C12 C13 H13 113.0(17) . . ?
O5 C14 O4 106.4(3) . . ?
O5 C14 C15 107.8(3) . . ?
O4 C14 C15 108.0(3) . . ?
O5 C14 C16 111.1(3) . . ?
O4 C14 C16 109.5(3) . . ?
C15 C14 C16 113.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O7 104.5(3) . . ?
O6 C17 C19 108.2(3) . . ?
O7 C17 C19 109.6(3) . . ?
O6 C17 C18 111.6(3) . . ?
O7 C17 C18 109.4(3) . . ?
C19 C17 C18 113.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
B11 C20 B16 114.8(3) . . ?
B11 C20 B12 63.6(3) . . ?
B16 C20 B12 114.2(3) . . ?
B11 C20 B13 62.4(3) . . ?
B16 C20 B13 63.1(3) . . ?
B12 C20 B13 115.0(3) . . ?
B11 C20 B15 115.3(3) . . ?
B16 C20 B15 62.8(3) . . ?
B12 C20 B15 62.1(3) . . ?
B13 C20 B15 115.3(3) . . ?
B11 C20 H20 117(2) . . ?
B16 C20 H20 118(2) . . ?
B12 C20 H20 119(2) . . ?
B13 C20 H20 116(2) . . ?
B15 C20 H20 118(2) . . ?
B11 C21 B12 64.2(3) . . ?
B11 C21 B14 62.4(3) . . ?
B12 C21 B14 115.6(3) . . ?
B11 C21 B18 114.9(3) . . ?
B12 C21 B18 114.4(3) . . ?
B14 C21 B18 63.1(3) . . ?
B11 C21 B19 115.7(3) . . ?
B12 C21 B19 62.4(3) . . ?
B14 C21 B19 115.0(3) . . ?
B18 C21 B19 62.3(2) . . ?
B11 C21 H21 120(3) . . ?
B12 C21 H21 121(3) . . ?
B14 C21 H21 116(3) . . ?
B18 C21 H21 114(3) . . ?
B19 C21 H21 117(3) . . ?
C1 B1 C2 100.4(3) . . ?
C1 B1 B3 59.3(3) . . ?
C2 B1 B3 104.9(3) . . ?
C1 B1 B4 105.2(3) . . ?
C2 B1 B4 59.2(3) . . ?
B3 B1 B4 60.2(3) . . ?
C1 B1 B2 58.5(3) . . ?
C2 B1 B2 57.7(3) . . ?
B3 B1 B2 108.5(4) . . ?
B4 B1 B2 108.1(4) . . ?
C1 B1 H1X 125.4(19) . . ?
C2 B1 H1X 121.9(19) . . ?
B3 B1 H1X 127.7(19) . . ?
B4 B1 H1X 125.0(19) . . ?
B2 B1 H1X 115.4(19) . . ?
C2 B2 C1 100.5(4) . . ?
C2 B2 B5 104.9(3) . . ?
C1 B2 B5 59.1(3) . . ?
C2 B2 B9 59.3(3) . . ?
C1 B2 B9 104.8(3) . . ?
B5 B2 B9 59.9(3) . . ?
C2 B2 B1 58.6(3) . . ?
C1 B2 B1 57.9(3) . . ?
B5 B2 B1 108.0(4) . . ?
B9 B2 B1 108.5(4) . . ?
C2 B2 H2X 125(2) . . ?
C1 B2 H2X 124(2) . . ?
B5 B2 H2X 123(2) . . ?
B9 B2 H2X 124(2) . . ?
B1 B2 H2X 119(2) . . ?
C1 B3 B1 58.5(3) . . ?
C1 B3 B4 104.4(4) . . ?
B1 B3 B4 60.0(3) . . ?
C1 B3 B6 58.5(3) . . ?
B1 B3 B6 107.9(4) . . ?
B4 B3 B6 108.1(4) . . ?
C1 B3 B7 104.7(3) . . ?
B1 B3 B7 108.4(4) . . ?
B4 B3 B7 60.3(3) . . ?
B6 B3 B7 60.1(3) . . ?
C1 B3 H3X 123(2) . . ?
B1 B3 H3X 120(2) . . ?
B4 B3 H3X 124(2) . . ?
B6 B3 H3X 121(2) . . ?
B7 B3 H3X 124(2) . . ?
C2 B4 B1 58.8(3) . . ?
C2 B4 B3 104.2(4) . . ?
B1 B4 B3 59.8(3) . . ?
C2 B4 B7 104.3(3) . . ?
B1 B4 B7 108.3(4) . . ?
B3 B4 B7 60.4(3) . . ?
C2 B4 B8 59.0(3) . . ?
B1 B4 B8 108.5(4) . . ?
B3 B4 B8 107.7(4) . . ?
B7 B4 B8 59.3(3) . . ?
C2 B4 H4X 124(2) . . ?
B1 B4 H4X 123(2) . . ?
B3 B4 H4X 124(2) . . ?
B7 B4 H4X 122(2) . . ?
B8 B4 H4X 119(2) . . ?
C1 B5 B2 58.7(3) . . ?
C1 B5 B9 104.9(3) . . ?
B2 B5 B9 60.5(3) . . ?
C1 B5 B10 104.0(3) . . ?
B2 B5 B10 108.1(3) . . ?
B9 B5 B10 60.1(2) . . ?
C1 B5 B6 58.2(3) . . ?
B2 B5 B6 107.5(4) . . ?
B9 B5 B6 107.6(3) . . ?
B10 B5 B6 59.4(3) . . ?
C1 B5 H5X 120.1(19) . . ?
B2 B5 H5X 122.5(19) . . ?
B9 B5 H5X 127.9(19) . . ?
B10 B5 H5X 124.6(19) . . ?
B6 B5 H5X 117.5(19) . . ?
C1 B6 B10 104.9(3) . . ?
C1 B6 B3 58.7(3) . . ?
B10 B6 B3 108.6(3) . . ?
C1 B6 B7 104.8(3) . . ?
B10 B6 B7 60.6(3) . . ?
B3 B6 B7 60.1(3) . . ?
C1 B6 B5 58.5(3) . . ?
B10 B6 B5 60.2(2) . . ?
B3 B6 B5 108.1(3) . . ?
B7 B6 B5 108.6(3) . . ?
C1 B6 H6X 120.4(18) . . ?
B10 B6 H6X 118.9(19) . . ?
B3 B6 H6X 129(2) . . ?
B7 B6 H6X 130.7(18) . . ?
B5 B6 H6X 111.0(19) . . ?
B8 B7 B4 60.6(3) . . ?
B8 B7 B3 107.9(3) . . ?
B4 B7 B3 59.3(3) . . ?
B8 B7 B6 107.4(3) . . ?
B4 B7 B6 107.0(3) . . ?
B3 B7 B6 59.8(3) . . ?
B8 B7 B10 59.9(3) . . ?
B4 B7 B10 107.9(3) . . ?
B3 B7 B10 107.5(3) . . ?
B6 B7 B10 59.5(3) . . ?
B8 B7 H7X 123.8(18) . . ?
B4 B7 H7X 123.9(18) . . ?
B3 B7 H7X 121.1(18) . . ?
B6 B7 H7X 119.8(18) . . ?
B10 B7 H7X 121.2(19) . . ?
C2 B8 B7 104.4(3) . . ?
C2 B8 B10 103.8(3) . . ?
B7 B8 B10 60.9(3) . . ?
C2 B8 B4 58.3(3) . . ?
B7 B8 B4 60.2(3) . . ?
B10 B8 B4 108.4(3) . . ?
C2 B8 B9 58.2(2) . . ?
B7 B8 B9 108.7(3) . . ?
B10 B8 B9 59.7(2) . . ?
B4 B8 B9 107.7(3) . . ?
C2 B8 H8X 118.3(18) . . ?
B7 B8 H8X 126.3(18) . . ?
B10 B8 H8X 129.1(19) . . ?
B4 B8 H8X 117.2(19) . . ?
B9 B8 H8X 120.6(18) . . ?
C2 B9 B5 103.4(3) . . ?
C2 B9 B2 57.7(3) . . ?
B5 B9 B2 59.6(3) . . ?
C2 B9 B10 103.9(3) . . ?
B5 B9 B10 60.6(2) . . ?
B2 B9 B10 107.8(3) . . ?
C2 B9 B8 58.6(2) . . ?
B5 B9 B8 107.7(3) . . ?
B2 B9 B8 107.2(3) . . ?
B10 B9 B8 59.5(2) . . ?
C2 B9 H9X 118.0(19) . . ?
B5 B9 H9X 128.8(19) . . ?
B2 B9 H9X 119.7(18) . . ?
B10 B9 H9X 128.1(19) . . ?
B8 B9 H9X 118.7(18) . . ?
B6 B10 B8 107.1(3) . . ?
B6 B10 B9 107.8(3) . . ?
B8 B10 B9 60.8(3) . . ?
B6 B10 B5 60.4(3) . . ?
B8 B10 B5 107.8(3) . . ?
B9 B10 B5 59.3(2) . . ?
B6 B10 B7 59.9(3) . . ?
B8 B10 B7 59.2(3) . . ?
B9 B10 B7 108.2(3) . . ?
B5 B10 B7 108.2(3) . . ?
B6 B10 S1 112.6(3) . . ?
B8 B10 S1 131.5(3) . . ?
B9 B10 S1 126.6(3) . . ?
B5 B10 S1 115.4(3) . . ?
B7 B10 S1 121.7(3) . . ?
C21 B11 C20 100.7(3) . . ?
C21 B11 B14 59.2(3) . . ?
C20 B11 B14 104.7(3) . . ?
C21 B11 B13 104.7(3) . . ?
C20 B11 B13 59.2(2) . . ?
B14 B11 B13 59.7(3) . . ?
C21 B11 B12 58.0(3) . . ?
C20 B11 B12 58.5(3) . . ?
B14 B11 B12 107.9(3) . . ?
B13 B11 B12 108.2(3) . . ?
C21 B11 H11X 125.0(19) . . ?
C20 B11 H11X 123.2(18) . . ?
B14 B11 H11X 126.0(18) . . ?
B13 B11 H11X 124.9(19) . . ?
B12 B11 H11X 117.1(19) . . ?
C21 B12 C20 100.1(3) . . ?
C21 B12 B15 105.4(3) . . ?
C20 B12 B15 59.2(3) . . ?
C21 B12 B19 59.8(2) . . ?
C20 B12 B19 104.9(3) . . ?
B15 B12 B19 60.2(3) . . ?
C21 B12 B11 57.8(3) . . ?
C20 B12 B11 57.9(3) . . ?
B15 B12 B11 108.1(3) . . ?
B19 B12 B11 108.4(3) . . ?
C21 B12 H12X 123.7(18) . . ?
C20 B12 H12X 123.8(19) . . ?
B15 B12 H12X 126.0(19) . . ?
B19 B12 H12X 126.1(19) . . ?
B11 B12 H12X 116.0(19) . . ?
C20 B13 B14 104.4(3) . . ?
C20 B13 B11 58.5(3) . . ?
B14 B13 B11 59.9(3) . . ?
C20 B13 B17 104.5(3) . . ?
B14 B13 B17 60.8(3) . . ?
B11 B13 B17 108.6(3) . . ?
C20 B13 B16 58.4(2) . . ?
B14 B13 B16 108.1(3) . . ?
B11 B13 B16 107.7(3) . . ?
B17 B13 B16 59.8(2) . . ?
C20 B13 H13X 114.9(19) . . ?
B14 B13 H13X 130.4(19) . . ?
B11 B13 H13X 118.1(19) . . ?
B17 B13 H13X 129.7(19) . . ?
B16 B13 H13X 117.6(19) . . ?
C21 B14 B13 104.7(3) . . ?
C21 B14 B11 58.4(3) . . ?
B13 B14 B11 60.4(3) . . ?
C21 B14 B18 58.5(2) . . ?
B13 B14 B18 108.0(3) . . ?
B11 B14 B18 107.8(3) . . ?
C21 B14 B17 104.6(3) . . ?
B13 B14 B17 60.2(3) . . ?
B11 B14 B17 108.5(3) . . ?
B18 B14 B17 60.0(2) . . ?
C21 B14 H14X 120.3(19) . . ?
B13 B14 H14X 124.9(19) . . ?
B11 B14 H14X 118.3(19) . . ?
B18 B14 H14X 121.4(19) . . ?
B17 B14 H14X 126.8(19) . . ?
C20 B15 B12 58.7(3) . . ?
C20 B15 B19 104.5(3) . . ?
B12 B15 B19 60.1(3) . . ?
C20 B15 B16 58.3(2) . . ?
B12 B15 B16 107.8(3) . . ?
B19 B15 B16 107.6(3) . . ?
C20 B15 B20 104.1(3) . . ?
B12 B15 B20 107.7(3) . . ?
B19 B15 B20 59.7(2) . . ?
B16 B15 B20 59.7(2) . . ?
C20 B15 H15X 119.5(19) . . ?
B12 B15 H15X 118.4(19) . . ?
B19 B15 H15X 126.1(19) . . ?
B16 B15 H15X 121.0(19) . . ?
B20 B15 H15X 127.9(19) . . ?
C20 B16 B17 104.5(3) . . ?
C20 B16 B20 104.8(3) . . ?
B17 B16 B20 60.6(2) . . ?
C20 B16 B15 58.8(3) . . ?
B17 B16 B15 108.8(3) . . ?
B20 B16 B15 60.2(2) . . ?
C20 B16 B13 58.5(3) . . ?
B17 B16 B13 59.7(2) . . ?
B20 B16 B13 108.2(3) . . ?
B15 B16 B13 108.2(3) . . ?
C20 B16 H16X 122(2) . . ?
B17 B16 H16X 123.3(19) . . ?
B20 B16 H16X 126(2) . . ?
B15 B16 H16X 122(2) . . ?
B13 B16 H16X 119(2) . . ?
B13 B17 B16 60.5(3) . . ?
B13 B17 B18 107.1(3) . . ?
B16 B17 B18 107.0(3) . . ?
B13 B17 B14 59.0(3) . . ?
B16 B17 B14 107.3(3) . . ?
B18 B17 B14 60.0(3) . . ?
B13 B17 B20 108.2(3) . . ?
B16 B17 B20 59.9(2) . . ?
B18 B17 B20 59.5(2) . . ?
B14 B17 B20 107.7(3) . . ?
B13 B17 H17X 119.0(18) . . ?
B16 B17 H17X 121.5(17) . . ?
B18 B17 H17X 124.4(18) . . ?
B14 B17 H17X 120.8(17) . . ?
B20 B17 H17X 124.3(18) . . ?
C21 B18 B20 105.0(3) . . ?
C21 B18 B19 59.5(2) . . ?
B20 B18 B19 59.9(2) . . ?
C21 B18 B17 104.6(3) . . ?
B20 B18 B17 60.5(2) . . ?
B19 B18 B17 108.7(3) . . ?
C21 B18 B14 58.4(3) . . ?
B20 B18 B14 108.5(3) . . ?
B19 B18 B14 108.8(3) . . ?
B17 B18 B14 60.0(3) . . ?
C21 B18 H18X 119.5(17) . . ?
B20 B18 H18X 125.1(18) . . ?
B19 B18 H18X 117.2(18) . . ?
B17 B18 H18X 127.6(18) . . ?
B14 B18 H18X 121.3(19) . . ?
C21 B19 B12 57.7(2) . . ?
C21 B19 B20 104.0(3) . . ?
B12 B19 B20 108.1(3) . . ?
C21 B19 B15 103.5(3) . . ?
B12 B19 B15 59.7(3) . . ?
B20 B19 B15 60.6(2) . . ?
C21 B19 B18 58.2(2) . . ?
B12 B19 B18 107.1(3) . . ?
B20 B19 B18 60.0(2) . . ?
B15 B19 B18 107.9(3) . . ?
C21 B19 H19X 117.7(19) . . ?
B12 B19 H19X 117.3(19) . . ?
B20 B19 H19X 129.7(19) . . ?
B15 B19 H19X 127.6(19) . . ?
B18 B19 H19X 120.6(19) . . ?
B19 B20 B18 60.1(2) . . ?
B19 B20 B16 107.8(3) . . ?
B18 B20 B16 107.1(3) . . ?
B19 B20 B15 59.7(2) . . ?
B18 B20 B15 107.3(3) . . ?
B16 B20 B15 60.0(2) . . ?
B19 B20 B17 108.4(3) . . ?
B18 B20 B17 60.0(2) . . ?
B16 B20 B17 59.6(2) . . ?
B15 B20 B17 107.8(3) . . ?
B19 B20 S2 126.7(3) . . ?
B18 B20 S2 117.2(3) . . ?
B16 B20 S2 121.2(3) . . ?
B15 B20 S2 130.1(3) . . ?
B17 B20 S2 113.2(3) . . ?
C24 S3 B30 108.34(18) . . ?
C25 S4 B40 106.36(18) . . ?
C28 O9 C29 116.5(3) . . ?
C34 O10 C30 112.5(3) . . ?
C31 O11 C35 110.4(3) . . ?
C35 O12 C32 107.9(3) . . ?
C38 O13 C33 105.6(3) . . ?
C34 O14 C38 109.6(3) . . ?
C24 N5 C26 113.8(3) . . ?
C25 N6 C24 113.3(3) . . ?
C25 N7 C26 113.4(3) . . ?
C26 N8 C27 122.4(3) . . ?
C26 N8 H1N8 116(3) . . ?
C27 N8 H1N8 122(3) . . ?
B22 C22 B21 63.1(3) . . ?
B22 C22 B26 115.2(3) . . ?
B21 C22 B26 114.9(3) . . ?
B22 C22 B25 62.8(3) . . ?
B21 C22 B25 115.5(3) . . ?
B26 C22 B25 63.4(3) . . ?
B22 C22 B23 115.3(3) . . ?
B21 C22 B23 62.5(3) . . ?
B26 C22 B23 63.2(3) . . ?
B25 C22 B23 116.1(3) . . ?
B22 C22 H22 117(3) . . ?
B21 C22 H22 115(3) . . ?
B26 C22 H22 119(3) . . ?
B25 C22 H22 120(3) . . ?
B23 C22 H22 115(3) . . ?
B21 C23 B22 63.2(3) . . ?
B21 C23 B29 115.4(3) . . ?
B22 C23 B29 62.7(3) . . ?
B21 C23 B28 114.6(3) . . ?
B22 C23 B28 114.4(3) . . ?
B29 C23 B28 62.9(3) . . ?
B21 C23 B24 62.9(3) . . ?
B22 C23 B24 115.5(3) . . ?
B29 C23 B24 115.8(3) . . ?
B28 C23 B24 62.9(3) . . ?
B21 C23 H23 120(2) . . ?
B22 C23 H23 119(2) . . ?
B29 C23 H23 116(2) . . ?
B28 C23 H23 115(2) . . ?
B24 C23 H23 117(2) . . ?
N5 C24 N6 127.4(3) . . ?
N5 C24 S3 120.8(3) . . ?
N6 C24 S3 111.8(3) . . ?
N6 C25 N7 127.1(3) . . ?
N6 C25 S4 119.4(3) . . ?
N7 C25 S4 113.5(3) . . ?
N8 C26 N5 118.0(3) . . ?
N8 C26 N7 117.1(3) . . ?
N5 C26 N7 124.9(3) . . ?
N8 C27 C28 113.1(3) . . ?
N8 C27 H27A 107.1(18) . . ?
C28 C27 H27A 111.3(17) . . ?
N8 C27 H27B 108(2) . . ?
C28 C27 H27B 109(2) . . ?
H27A C27 H27B 108(3) . . ?
O8 C28 O9 124.6(3) . . ?
O8 C28 C27 126.2(3) . . ?
O9 C28 C27 109.2(3) . . ?
O9 C29 C30 106.5(3) . . ?
O9 C29 H29A 111(2) . . ?
C30 C29 H29A 114(2) . . ?
O9 C29 H29B 109(2) . . ?
C30 C29 H29B 110(2) . . ?
H29A C29 H29B 107(3) . . ?
O10 C30 C29 105.5(3) . . ?
O10 C30 C31 109.3(3) . . ?
C29 C30 C31 114.9(3) . . ?
O10 C30 H30 110.4(17) . . ?
C29 C30 H30 111.9(18) . . ?
C31 C30 H30 105.0(19) . . ?
O11 C31 C30 110.9(3) . . ?
O11 C31 C32 103.6(3) . . ?
C30 C31 C32 111.8(3) . . ?
O11 C31 H31 108.6(19) . . ?
C30 C31 H31 109(2) . . ?
C32 C31 H31 113(2) . . ?
O12 C32 C33 105.4(3) . . ?
O12 C32 C31 103.9(3) . . ?
C33 C32 C31 113.9(3) . . ?
O12 C32 H32 113.5(18) . . ?
C33 C32 H32 110.7(18) . . ?
C31 C32 H32 109.3(18) . . ?
O13 C33 C32 109.1(3) . . ?
O13 C33 C34 104.1(3) . . ?
C32 C33 C34 113.5(3) . . ?
O13 C33 H33 114(2) . . ?
C32 C33 H33 107(2) . . ?
C34 C33 H33 109(2) . . ?
O10 C34 O14 110.1(3) . . ?
O10 C34 C33 114.2(3) . . ?
O14 C34 C33 104.1(3) . . ?
O10 C34 H34 106.8(17) . . ?
O14 C34 H34 109.0(16) . . ?
C33 C34 H34 112.5(17) . . ?
O12 C35 O11 105.3(3) . . ?
O12 C35 C36 107.5(3) . . ?
O11 C35 C36 109.3(3) . . ?
O12 C35 C37 110.8(3) . . ?
O11 C35 C37 109.6(3) . . ?
C36 C35 C37 114.0(4) . . ?
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 . . ?
O13 C38 O14 105.2(3) . . ?
O13 C38 C40 109.4(3) . . ?
O14 C38 C40 108.8(3) . . ?
O13 C38 C39 110.6(3) . . ?
O14 C38 C39 109.4(3) . . ?
C40 C38 C39 113.1(3) . . ?
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 . . ?
B31 C41 B33 61.7(3) . . ?
B31 C41 B32 63.2(3) . . ?
B33 C41 B32 113.2(3) . . ?
B31 C41 B36 113.3(3) . . ?
B33 C41 B36 62.0(3) . . ?
B32 C41 B36 113.0(3) . . ?
B31 C41 B35 114.1(3) . . ?
B33 C41 B35 113.1(3) . . ?
B32 C41 B35 61.8(3) . . ?
B36 C41 B35 62.2(3) . . ?
B31 C41 H41 120(2) . . ?
B33 C41 H41 118(2) . . ?
B32 C41 H41 120(2) . . ?
B36 C41 H41 117(2) . . ?
B35 C41 H41 118(2) . . ?
B31 C42 B32 64.1(3) . . ?
B31 C42 B38 115.0(4) . . ?
B32 C42 B38 114.8(3) . . ?
B31 C42 B34 62.6(3) . . ?
B32 C42 B34 115.6(3) . . ?
B38 C42 B34 62.6(3) . . ?
B31 C42 B39 115.9(3) . . ?
B32 C42 B39 62.4(3) . . ?
B38 C42 B39 62.9(3) . . ?
B34 C42 B39 115.2(3) . . ?
B31 C42 H42 118(2) . . ?
B32 C42 H42 118(2) . . ?
B38 C42 H42 117(2) . . ?
B34 C42 H42 118(2) . . ?
B39 C42 H42 116(2) . . ?
C23 B21 C22 100.8(3) . . ?
C23 B21 B23 105.2(3) . . ?
C22 B21 B23 59.4(3) . . ?
C23 B21 B22 58.5(3) . . ?
C22 B21 B22 58.3(3) . . ?
B23 B21 B22 108.8(3) . . ?
C23 B21 B24 59.3(3) . . ?
C22 B21 B24 105.2(3) . . ?
B23 B21 B24 60.2(3) . . ?
B22 B21 B24 108.7(3) . . ?
C23 B21 H21X 122.1(19) . . ?
C22 B21 H21X 128.5(19) . . ?
B23 B21 H21X 124(2) . . ?
B22 B21 H21X 120(2) . . ?
B24 B21 H21X 120.1(19) . . ?
C22 B22 C23 100.8(3) . . ?
C22 B22 B29 105.2(3) . . ?
C23 B22 B29 59.0(3) . . ?
C22 B22 B25 59.2(3) . . ?
C23 B22 B25 105.3(3) . . ?
B29 B22 B25 60.5(3) . . ?
C22 B22 B21 58.5(3) . . ?
C23 B22 B21 58.3(3) . . ?
B29 B22 B21 108.4(3) . . ?
B25 B22 B21 108.7(3) . . ?
C22 B22 H22X 122.7(19) . . ?
C23 B22 H22X 126.7(18) . . ?
B29 B22 H22X 125(2) . . ?
B25 B22 H22X 122.3(19) . . ?
B21 B22 H22X 118(2) . . ?
C22 B23 B21 58.1(3) . . ?
C22 B23 B27 103.9(3) . . ?
B21 B23 B27 107.8(4) . . ?
C22 B23 B24 104.2(3) . . ?
B21 B23 B24 60.1(3) . . ?
B27 B23 B24 60.1(3) . . ?
C22 B23 B26 58.1(2) . . ?
B21 B23 B26 107.1(3) . . ?
B27 B23 B26 59.8(3) . . ?
B24 B23 B26 107.8(3) . . ?
C22 B23 H23X 117.6(19) . . ?
B21 B23 H23X 117.7(19) . . ?
B27 B23 H23X 129.6(19) . . ?
B24 B23 H23X 128(2) . . ?
B26 B23 H23X 120(2) . . ?
C23 B24 B21 57.9(3) . . ?
C23 B24 B23 103.9(3) . . ?
B21 B24 B23 59.7(3) . . ?
C23 B24 B27 104.2(3) . . ?
B21 B24 B27 107.3(3) . . ?
B23 B24 B27 59.9(3) . . ?
C23 B24 B28 58.4(3) . . ?
B21 B24 B28 106.8(3) . . ?
B23 B24 B28 107.4(3) . . ?
B27 B24 B28 59.8(3) . . ?
C23 B24 H24X 118.4(18) . . ?
B21 B24 H24X 119.7(19) . . ?
B23 B24 H24X 128.1(19) . . ?
B27 B24 H24X 128.0(18) . . ?
B28 B24 H24X 120(2) . . ?
C22 B25 B22 58.0(3) . . ?
C22 B25 B29 103.7(3) . . ?
B22 B25 B29 59.7(3) . . ?
C22 B25 B30 103.7(3) . . ?
B22 B25 B30 107.7(3) . . ?
B29 B25 B30 60.4(2) . . ?
C22 B25 B26 58.1(3) . . ?
B22 B25 B26 107.0(3) . . ?
B29 B25 B26 107.5(3) . . ?
B30 B25 B26 59.5(2) . . ?
C22 B25 H25X 120(2) . . ?
B22 B25 H25X 117.4(19) . . ?
B29 B25 H25X 125(2) . . ?
B30 B25 H25X 129(2) . . ?
B26 B25 H25X 123.0(19) . . ?
C22 B26 B30 104.3(3) . . ?
C22 B26 B27 104.2(3) . . ?
B30 B26 B27 61.0(3) . . ?
C22 B26 B23 58.7(3) . . ?
B30 B26 B23 108.6(3) . . ?
B27 B26 B23 59.6(3) . . ?
C22 B26 B25 58.5(2) . . ?
B30 B26 B25 60.0(2) . . ?
B27 B26 B25 108.8(3) . . ?
B23 B26 B25 108.4(3) . . ?
C22 B26 H26X 120.5(17) . . ?
B30 B26 H26X 126.6(18) . . ?
B27 B26 H26X 125.2(17) . . ?
B23 B26 H26X 118.5(18) . . ?
B25 B26 H26X 120.7(17) . . ?
B23 B27 B28 107.9(3) . . ?
B23 B27 B24 60.0(3) . . ?
B28 B27 B24 60.3(3) . . ?
B23 B27 B26 60.6(3) . . ?
B28 B27 B26 106.9(3) . . ?
B24 B27 B26 108.3(3) . . ?
B23 B27 B30 108.2(3) . . ?
B28 B27 B30 59.3(2) . . ?
B24 B27 B30 108.1(3) . . ?
B26 B27 B30 59.5(3) . . ?
B23 B27 H27X 118(2) . . ?
B28 B27 H27X 125(2) . . ?
B24 B27 H27X 120(2) . . ?
B26 B27 H27X 121(2) . . ?
B30 B27 H27X 125(2) . . ?
C23 B28 B30 104.9(3) . . ?
C23 B28 B27 104.4(3) . . ?
B30 B28 B27 61.1(3) . . ?
C23 B28 B29 58.4(3) . . ?
B30 B28 B29 60.7(2) . . ?
B27 B28 B29 109.3(3) . . ?
C23 B28 B24 58.7(3) . . ?
B30 B28 B24 109.1(3) . . ?
B27 B28 B24 59.8(3) . . ?
B29 B28 B24 108.6(3) . . ?
C23 B28 H28X 116.2(18) . . ?
B30 B28 H28X 130.4(19) . . ?
B27 B28 H28X 127.1(18) . . ?
B29 B28 H28X 120.1(18) . . ?
B24 B28 H28X 115.3(19) . . ?
C23 B29 B22 58.3(3) . . ?
C23 B29 B28 58.7(3) . . ?
B22 B29 B28 107.5(3) . . ?
C23 B29 B25 104.3(3) . . ?
B22 B29 B25 59.8(3) . . ?
B28 B29 B25 107.5(3) . . ?
C23 B29 B30 104.1(3) . . ?
B22 B29 B30 107.5(3) . . ?
B28 B29 B30 59.4(2) . . ?
B25 B29 B30 60.0(2) . . ?
C23 B29 H29X 123(2) . . ?
B22 B29 H29X 120(2) . . ?
B28 B29 H29X 122(2) . . ?
B25 B29 H29X 124(2) . . ?
B30 B29 H29X 125(2) . . ?
B28 B30 B26 107.1(3) . . ?
B28 B30 B25 107.6(3) . . ?
B26 B30 B25 60.4(2) . . ?
B28 B30 B29 59.9(2) . . ?
B26 B30 B29 107.7(3) . . ?
B25 B30 B29 59.7(2) . . ?
B28 B30 B27 59.6(2) . . ?
B26 B30 B27 59.5(3) . . ?
B25 B30 B27 108.0(3) . . ?
B29 B30 B27 107.5(3) . . ?
B28 B30 S3 114.6(3) . . ?
B26 B30 S3 129.1(3) . . ?
B25 B30 S3 126.4(3) . . ?
B29 B30 S3 117.6(3) . . ?
B27 B30 S3 121.2(3) . . ?
C42 B31 C41 101.6(3) . . ?
C42 B31 B33 104.2(3) . . ?
C41 B31 B33 59.2(3) . . ?
C42 B31 B34 59.5(3) . . ?
C41 B31 B34 105.5(3) . . ?
B33 B31 B34 59.3(3) . . ?
C42 B31 B32 58.0(3) . . ?
C41 B31 B32 58.7(3) . . ?
B33 B31 B32 107.5(3) . . ?
B34 B31 B32 108.0(3) . . ?
C42 B31 H31X 120(2) . . ?
C41 B31 H31X 126.0(19) . . ?
B33 B31 H31X 129(2) . . ?
B34 B31 H31X 124(2) . . ?
B32 B31 H31X 116(2) . . ?
C42 B32 C41 101.1(3) . . ?
C42 B32 B39 59.7(3) . . ?
C41 B32 B39 106.3(3) . . ?
C42 B32 B35 105.5(3) . . ?
C41 B32 B35 59.6(3) . . ?
B39 B32 B35 60.6(3) . . ?
C42 B32 B31 57.9(3) . . ?
C41 B32 B31 58.1(3) . . ?
B39 B32 B31 108.6(3) . . ?
B35 B32 B31 108.1(3) . . ?
C42 B32 H32X 126.7(18) . . ?
C41 B32 H32X 120.9(19) . . ?
B39 B32 H32X 126(2) . . ?
B35 B32 H32X 123.0(18) . . ?
B31 B32 H32X 118(2) . . ?
C41 B33 B34 106.6(4) . . ?
C41 B33 B31 59.1(3) . . ?
B34 B33 B31 60.9(3) . . ?
C41 B33 B36 59.5(2) . . ?
B34 B33 B36 109.4(3) . . ?
B31 B33 B36 109.1(3) . . ?
C41 B33 B37 106.7(3) . . ?
B34 B33 B37 60.5(3) . . ?
B31 B33 B37 109.5(3) . . ?
B36 B33 B37 60.6(2) . . ?
C41 B33 H33X 119.5(19) . . ?
B34 B33 H33X 125.0(19) . . ?
B31 B33 H33X 120(2) . . ?
B36 B33 H33X 118.7(19) . . ?
B37 B33 H33X 124(2) . . ?
C42 B34 B33 103.4(3) . . ?
C42 B34 B37 104.5(3) . . ?
B33 B34 B37 60.5(3) . . ?
C42 B34 B31 57.9(3) . . ?
B33 B34 B31 59.8(3) . . ?
B37 B34 B31 108.6(3) . . ?
C42 B34 B38 58.6(3) . . ?
B33 B34 B38 107.9(3) . . ?
B37 B34 B38 60.1(3) . . ?
B31 B34 B38 107.7(3) . . ?
C42 B34 H34X 118(2) . . ?
B33 B34 H34X 127(2) . . ?
B37 B34 H34X 129(2) . . ?
B31 B34 H34X 117(2) . . ?
B38 B34 H34X 121(2) . . ?
C41 B35 B32 58.6(3) . . ?
C41 B35 B36 58.7(2) . . ?
B32 B35 B36 107.5(3) . . ?
C41 B35 B39 104.9(3) . . ?
B32 B35 B39 59.7(3) . . ?
B36 B35 B39 107.9(3) . . ?
C41 B35 B40 104.9(3) . . ?
B32 B35 B40 107.7(3) . . ?
B36 B35 B40 59.9(2) . . ?
B39 B35 B40 60.3(2) . . ?
C41 B35 H35X 120.0(17) . . ?
B32 B35 H35X 119.9(17) . . ?
B36 B35 H35X 120.5(17) . . ?
B39 B35 H35X 125.7(17) . . ?
B40 B35 H35X 126.2(17) . . ?
C41 B36 B33 58.5(2) . . ?
C41 B36 B40 105.4(3) . . ?
B33 B36 B40 107.7(3) . . ?
C41 B36 B37 105.2(3) . . ?
B33 B36 B37 59.8(3) . . ?
B40 B36 B37 60.2(2) . . ?
C41 B36 B35 59.1(3) . . ?
B33 B36 B35 107.7(3) . . ?
B40 B36 B35 60.2(2) . . ?
B37 B36 B35 108.4(3) . . ?
C41 B36 H36X 121.7(19) . . ?
B33 B36 H36X 121(2) . . ?
B40 B36 H36X 124(2) . . ?
B37 B36 H36X 124.3(19) . . ?
B35 B36 H36X 120(2) . . ?
B33 B37 B34 59.0(3) . . ?
B33 B37 B38 106.9(3) . . ?
B34 B37 B38 60.3(3) . . ?
B33 B37 B36 59.6(2) . . ?
B34 B37 B36 107.3(3) . . ?
B38 B37 B36 107.7(3) . . ?
B33 B37 B40 107.3(3) . . ?
B34 B37 B40 108.5(3) . . ?
B38 B37 B40 60.3(3) . . ?
B36 B37 B40 59.8(2) . . ?
B33 B37 H37X 121.4(19) . . ?
B34 B37 H37X 124.9(18) . . ?
B38 B37 H37X 125.0(18) . . ?
B36 B37 H37X 118.1(17) . . ?
B40 B37 H37X 120.3(19) . . ?
C42 B38 B37 104.2(3) . . ?
C42 B38 B34 58.7(3) . . ?
B37 B38 B34 59.6(3) . . ?
C42 B38 B40 104.2(3) . . ?
B37 B38 B40 60.2(2) . . ?
B34 B38 B40 107.8(3) . . ?
C42 B38 B39 58.8(3) . . ?
B37 B38 B39 108.5(3) . . ?
B34 B38 B39 108.5(3) . . ?
B40 B38 B39 60.0(2) . . ?
C42 B38 H38X 118.1(19) . . ?
B37 B38 H38X 129.8(19) . . ?
B34 B38 H38X 122(2) . . ?
B40 B38 H38X 126.1(19) . . ?
B39 B38 H38X 116(2) . . ?
C42 B39 B32 57.8(3) . . ?
C42 B39 B35 103.3(3) . . ?
B32 B39 B35 59.7(3) . . ?
C42 B39 B40 103.7(3) . . ?
B32 B39 B40 107.5(3) . . ?
B35 B39 B40 59.9(2) . . ?
C42 B39 B38 58.3(2) . . ?
B32 B39 B38 107.1(3) . . ?
B35 B39 B38 107.5(3) . . ?
B40 B39 B38 59.9(2) . . ?
C42 B39 H39X 117.6(19) . . ?
B32 B39 H39X 117.3(19) . . ?
B35 B39 H39X 127.9(19) . . ?
B40 B39 H39X 130.2(19) . . ?
B38 B39 H39X 120.6(19) . . ?
B36 B40 B35 60.0(2) . . ?
B36 B40 B37 59.9(2) . . ?
B35 B40 B37 108.0(3) . . ?
B36 B40 B38 107.1(3) . . ?
B35 B40 B38 107.5(3) . . ?
B37 B40 B38 59.5(3) . . ?
B36 B40 B39 107.7(3) . . ?
B35 B40 B39 59.8(2) . . ?
B37 B40 B39 107.9(3) . . ?
B38 B40 B39 60.0(2) . . ?
B36 B40 S4 119.6(3) . . ?
B35 B40 S4 128.9(3) . . ?
B37 B40 S4 113.3(3) . . ?
B38 B40 S4 118.7(3) . . ?
B39 B40 S4 128.1(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O15 C44 C45 121.4(4) . . ?
O15 C44 C43 121.8(5) . . ?
C45 C44 C43 116.7(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H1N4 N7 0.86(4) 2.14(4) 2.994(4) 173(4) . yes
N8 H1N8 N3 0.85(4) 2.17(4) 3.025(4) 176(4) . yes

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_12_x2456fin
_database_code_depnum_ccdc_archive 'CCDC 1958035'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 B20 N4 O7 S2'
_chemical_formula_sum            'C25 H52 B20 N4 O7 S2'
_chemical_formula_weight         801.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.1885(2)
_cell_length_b                   16.7541(3)
_cell_length_c                   24.6831(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4213.38(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7639
_cell_measurement_theta_min      2.0410
_cell_measurement_theta_max      26.4000

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            42274
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         30.177
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11457
_reflns_number_gt                8150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Carbaborane carbon atoms localized from bond length and displacement
 parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.0096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11457
_refine_ls_number_parameters     731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
S1 S 0.21032(8) 0.36934(5) 0.54462(3) 0.02654(19) Uani 1 1 d . . . . .
S2 S 0.04321(8) 0.66155(5) 0.52571(3) 0.02507(18) Uani 1 1 d . . . . .
O1 O -0.0021(2) 0.58958(12) 0.76139(8) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.08757(18) 0.71022(12) 0.78099(8) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.48585(18) 0.52183(11) 0.75018(8) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.40238(18) 0.37068(12) 0.79577(8) 0.0222(5) Uani 1 1 d . . . . .
O5 O 0.62211(19) 0.35722(12) 0.79929(8) 0.0220(5) Uani 1 1 d . . . . .
O6 O 0.67114(19) 0.43274(12) 0.66491(8) 0.0220(5) Uani 1 1 d . . . . .
O7 O 0.6335(2) 0.56255(13) 0.68471(9) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.2117(2) 0.46853(14) 0.62564(9) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.1248(2) 0.51950(15) 0.54316(10) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.1415(2) 0.60514(14) 0.61965(9) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.2209(2) 0.55152(14) 0.69957(9) 0.0182(5) Uani 1 1 d . . . . .
C1 C -0.1064(3) 0.3074(2) 0.42835(14) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.0502(3) 0.40234(19) 0.37541(13) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.1767(3) 0.46276(17) 0.57374(12) 0.0196(7) Uani 1 1 d . . . . .
C4 C 0.1105(3) 0.58948(17) 0.56882(11) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.1901(3) 0.54150(17) 0.64673(12) 0.0177(6) Uani 1 1 d . . . . .
C6 C 0.2089(3) 0.62833(18) 0.72538(12) 0.0184(6) Uani 1 1 d . . . . .
C7 C 0.0836(3) 0.63816(18) 0.75779(11) 0.0201(6) Uani 1 1 d . . . . .
C8 C -0.0177(3) 0.73910(19) 0.81739(12) 0.0259(7) Uani 1 1 d . . . . .
C9 C -0.0351(4) 0.6830(2) 0.86446(15) 0.0336(8) Uani 1 1 d . . . . .
C10 C 0.0366(4) 0.8186(2) 0.83612(18) 0.0380(9) Uani 1 1 d . . . . .
C11 C -0.1420(3) 0.7500(2) 0.78540(16) 0.0322(8) Uani 1 1 d . . . . .
C12 C -0.1187(3) 0.85091(18) 0.63365(13) 0.0251(7) Uani 1 1 d . . . . .
C13 C 0.1182(3) 0.89430(19) 0.60904(13) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.2645(3) 0.48343(19) 0.73146(13) 0.0197(7) Uani 1 1 d . . . . .
C15 C 0.4084(3) 0.46388(17) 0.72180(12) 0.0180(6) Uani 1 1 d . . . . .
C16 C 0.4452(3) 0.38123(17) 0.74109(11) 0.0185(6) Uani 1 1 d . . . . .
C17 C 0.5950(3) 0.36869(18) 0.74346(11) 0.0177(6) Uani 1 1 d . . . . .
C18 C 0.6745(3) 0.43801(18) 0.72265(12) 0.0193(6) Uani 1 1 d . . . . .
C19 C 0.6189(3) 0.52152(18) 0.73399(13) 0.0217(7) Uani 1 1 d . . . . .
C20 C 0.5043(3) 0.32765(17) 0.82325(12) 0.0212(7) Uani 1 1 d . . . . .
C21 C 0.4876(4) 0.2389(2) 0.81385(15) 0.0291(8) Uani 1 1 d . . . . .
C22 C 0.5040(3) 0.3497(2) 0.88190(13) 0.0280(8) Uani 1 1 d . . . . .
C23 C 0.6906(3) 0.51136(19) 0.64452(13) 0.0258(7) Uani 1 1 d . . . . .
C24 C 0.6165(5) 0.5193(3) 0.59237(18) 0.0456(11) Uani 1 1 d . . . . .
C25 C 0.8352(3) 0.5303(2) 0.63864(18) 0.0330(9) Uani 1 1 d . . . . .
B1 B -0.0492(4) 0.3229(2) 0.36506(16) 0.0311(9) Uani 1 1 d . . . . .
B2 B -0.0948(4) 0.4038(2) 0.40842(16) 0.0298(9) Uani 1 1 d . . . . .
B3 B 0.0155(4) 0.2462(2) 0.40538(15) 0.0275(9) Uani 1 1 d . . . . .
B4 B 0.1212(4) 0.3109(2) 0.36977(15) 0.0269(8) Uani 1 1 d . . . . .
B5 B -0.0583(3) 0.3766(2) 0.47568(15) 0.0261(8) Uani 1 1 d . . . . .
B6 B 0.0098(3) 0.2789(2) 0.47372(15) 0.0235(8) Uani 1 1 d . . . . .
B7 B 0.1591(4) 0.2832(2) 0.43686(15) 0.0223(8) Uani 1 1 d . . . . .
B8 B 0.1811(4) 0.3835(2) 0.41576(14) 0.0243(8) Uani 1 1 d . . . . .
B9 B 0.0467(4) 0.4411(2) 0.43972(14) 0.0248(8) Uani 1 1 d . . . . .
B10 B 0.1134(3) 0.3638(2) 0.48063(13) 0.0194(7) Uani 1 1 d . . . . .
B11 B -0.0300(4) 0.9343(2) 0.62262(16) 0.0291(8) Uani 1 1 d . . . . .
B12 B 0.0347(4) 0.8516(2) 0.66021(15) 0.0247(8) Uani 1 1 d . . . . .
B13 B -0.1354(4) 0.8971(2) 0.57221(16) 0.0297(9) Uani 1 1 d . . . . .
B14 B 0.0259(4) 0.9265(2) 0.55572(15) 0.0296(9) Uani 1 1 d . . . . .
B15 B -0.0319(3) 0.7632(2) 0.63298(14) 0.0207(7) Uani 1 1 d . . . . .
B16 B -0.1362(4) 0.7912(2) 0.57869(15) 0.0235(8) Uani 1 1 d . . . . .
B17 B -0.0402(4) 0.8374(2) 0.52765(15) 0.0265(8) Uani 1 1 d . . . . .
B18 B 0.1249(4) 0.8394(2) 0.55138(14) 0.0264(8) Uani 1 1 d . . . . .
B19 B 0.1301(4) 0.7929(2) 0.61598(15) 0.0215(8) Uani 1 1 d . . . . .
B20 B 0.0236(3) 0.7551(2) 0.56549(13) 0.0199(7) Uani 1 1 d . . . . .
H1X H -0.104(3) 0.3135(17) 0.3274(11) 0.023(8) Uiso 1 1 d . . . . .
H2X H -0.181(3) 0.4378(18) 0.3948(12) 0.036(9) Uiso 1 1 d . . . . .
H3X H -0.005(3) 0.1838(18) 0.3956(12) 0.033(9) Uiso 1 1 d . . . . .
H4X H 0.174(3) 0.2955(19) 0.3335(13) 0.033(9) Uiso 1 1 d . . . . .
H5X H -0.123(3) 0.3916(18) 0.5074(12) 0.032(9) Uiso 1 1 d . . . . .
H6X H -0.012(3) 0.2357(18) 0.5054(11) 0.026(8) Uiso 1 1 d . . . . .
H7X H 0.244(3) 0.245(2) 0.4478(13) 0.045(10) Uiso 1 1 d . . . . .
H8X H 0.270(3) 0.4144(17) 0.4070(11) 0.024(8) Uiso 1 1 d . . . . .
H9X H 0.061(3) 0.5042(17) 0.4451(11) 0.024(8) Uiso 1 1 d . . . . .
H11X H -0.041(3) 0.9867(17) 0.6447(11) 0.025(8) Uiso 1 1 d . . . . .
H12X H 0.060(3) 0.8628(15) 0.7025(11) 0.016(7) Uiso 1 1 d . . . . .
H13X H -0.225(3) 0.9326(16) 0.5636(10) 0.018(7) Uiso 1 1 d . . . . .
H14X H 0.051(3) 0.9801(17) 0.5352(11) 0.028(8) Uiso 1 1 d . . . . .
H15X H -0.056(3) 0.7188(16) 0.6613(10) 0.013(7) Uiso 1 1 d . . . . .
H16X H -0.224(3) 0.7578(19) 0.5741(12) 0.039(10) Uiso 1 1 d . . . . .
H17X H -0.064(3) 0.8326(17) 0.4853(12) 0.029(8) Uiso 1 1 d . . . . .
H18X H 0.212(3) 0.8428(17) 0.5265(12) 0.030(8) Uiso 1 1 d . . . . .
H19X H 0.217(3) 0.7678(17) 0.6314(11) 0.022(8) Uiso 1 1 d . . . . .
H1 H -0.191(4) 0.283(2) 0.4291(13) 0.042(10) Uiso 1 1 d . . . . .
H2 H 0.059(3) 0.4357(18) 0.3451(12) 0.027(9) Uiso 1 1 d . . . . .
H6A H 0.281(3) 0.6370(17) 0.7520(11) 0.023(8) Uiso 1 1 d . . . . .
H6B H 0.211(3) 0.6735(16) 0.6982(11) 0.012(7) Uiso 1 1 d . . . . .
H9A H -0.086(4) 0.707(2) 0.8913(15) 0.048(11) Uiso 1 1 d . . . . .
H9B H 0.049(4) 0.670(2) 0.8818(14) 0.056(12) Uiso 1 1 d . . . . .
H9C H -0.075(3) 0.636(2) 0.8547(13) 0.036(10) Uiso 1 1 d . . . . .
H10A H -0.024(3) 0.8459(19) 0.8602(13) 0.043(10) Uiso 1 1 d . . . . .
H10B H 0.045(4) 0.854(2) 0.8037(15) 0.060(12) Uiso 1 1 d . . . . .
H10C H 0.115(4) 0.810(2) 0.8558(14) 0.050(12) Uiso 1 1 d . . . . .
H11A H -0.201(4) 0.775(2) 0.8096(13) 0.042(10) Uiso 1 1 d . . . . .
H11B H -0.177(3) 0.700(2) 0.7717(13) 0.032(10) Uiso 1 1 d . . . . .
H11C H -0.126(3) 0.787(2) 0.7546(14) 0.051(11) Uiso 1 1 d . . . . .
H12 H -0.183(3) 0.8556(18) 0.6596(12) 0.028(9) Uiso 1 1 d . . . . .
H13 H 0.193(3) 0.9234(17) 0.6175(11) 0.018(8) Uiso 1 1 d . . . . .
H14A H 0.209(3) 0.4372(19) 0.7220(12) 0.032(9) Uiso 1 1 d . . . . .
H14B H 0.253(3) 0.4982(16) 0.7699(12) 0.014(7) Uiso 1 1 d . . . . .
H15 H 0.427(2) 0.4648(15) 0.6826(10) 0.007(7) Uiso 1 1 d . . . . .
H16 H 0.404(3) 0.3408(17) 0.7165(11) 0.019(8) Uiso 1 1 d . . . . .
H17 H 0.617(3) 0.3213(16) 0.7223(11) 0.014(7) Uiso 1 1 d . . . . .
H18 H 0.764(3) 0.4367(16) 0.7358(10) 0.015(7) Uiso 1 1 d . . . . .
H19 H 0.664(2) 0.5492(15) 0.7627(10) 0.009(7) Uiso 1 1 d . . . . .
H21A H 0.491(3) 0.2238(18) 0.7734(13) 0.033(9) Uiso 1 1 d . . . . .
H21B H 0.408(4) 0.220(2) 0.8313(14) 0.051(11) Uiso 1 1 d . . . . .
H21C H 0.561(3) 0.212(2) 0.8342(12) 0.034(9) Uiso 1 1 d . . . . .
H22A H 0.419(4) 0.340(2) 0.8977(14) 0.050(11) Uiso 1 1 d . . . . .
H22B H 0.514(3) 0.407(2) 0.8843(13) 0.048(11) Uiso 1 1 d . . . . .
H22C H 0.576(3) 0.3172(18) 0.9034(12) 0.034(9) Uiso 1 1 d . . . . .
H24A H 0.624(4) 0.570(3) 0.5788(15) 0.064(14) Uiso 1 1 d . . . . .
H24B H 0.527(4) 0.506(2) 0.5989(14) 0.047(11) Uiso 1 1 d . . . . .
H24C H 0.647(4) 0.484(2) 0.5655(17) 0.070(16) Uiso 1 1 d . . . . .
H25A H 0.877(3) 0.5279(18) 0.6744(13) 0.027(9) Uiso 1 1 d . . . . .
H25B H 0.841(3) 0.586(2) 0.6248(14) 0.050(11) Uiso 1 1 d . . . . .
H25C H 0.869(3) 0.493(2) 0.6147(14) 0.034(10) 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
S1 C3 1.756(3) . ?
S1 B10 1.865(3) . ?
S2 C4 1.750(3) . ?
S2 B20 1.860(3) . ?
O1 C7 1.197(3) . ?
O2 C7 1.337(3) . ?
O2 C8 1.481(3) . ?
O3 C19 1.414(3) . ?
O3 C15 1.434(3) . ?
O4 C16 1.429(3) . ?
O4 C20 1.435(3) . ?
O5 C17 1.419(3) . ?
O5 C20 1.427(3) . ?
O6 C23 1.424(4) . ?
O6 C18 1.428(3) . ?
O7 C19 1.405(4) . ?
O7 C23 1.435(4) . ?
N1 C3 1.333(4) . ?
N1 C5 1.347(3) . ?
N2 C3 1.324(4) . ?
N2 C4 1.341(4) . ?
N3 C4 1.320(3) . ?
N3 C5 1.352(4) . ?
N4 C5 1.352(4) . ?
N4 C6 1.441(4) . ?
N4 C14 1.455(4) . ?
C1 B1 1.688(5) . ?
C1 B2 1.691(5) . ?
C1 B6 1.698(5) . ?
C1 B3 1.708(5) . ?
C1 B5 1.716(5) . ?
C1 H1 0.96(4) . ?
C2 B2 1.687(5) . ?
C2 B1 1.692(5) . ?
C2 B8 1.694(5) . ?
C2 B4 1.700(5) . ?
C2 B9 1.715(5) . ?
C2 H2 0.94(3) . ?
C6 C7 1.515(4) . ?
C6 H6A 1.00(3) . ?
C6 H6B 1.01(3) . ?
C8 C11 1.504(5) . ?
C8 C9 1.505(5) . ?
C8 C10 1.514(5) . ?
C9 H9A 0.93(4) . ?
C9 H9B 0.99(4) . ?
C9 H9C 0.92(3) . ?
C10 H10A 0.97(3) . ?
C10 H10B 1.00(4) . ?
C10 H10C 0.94(4) . ?
C11 H11A 0.94(4) . ?
C11 H11B 0.97(3) . ?
C11 H11C 0.99(4) . ?
C12 B11 1.686(5) . ?
C12 B12 1.694(5) . ?
C12 B16 1.695(5) . ?
C12 B13 1.711(5) . ?
C12 B15 1.714(5) . ?
C12 H12 0.92(3) . ?
C13 B12 1.682(5) . ?
C13 B11 1.686(5) . ?
C13 B18 1.696(5) . ?
C13 B14 1.705(5) . ?
C13 B19 1.712(5) . ?
C13 H13 0.93(3) . ?
C14 C15 1.521(4) . ?
C14 H14A 0.99(3) . ?
C14 H14B 0.99(3) . ?
C15 C16 1.512(4) . ?
C15 H15 0.99(2) . ?
C16 C17 1.542(4) . ?
C16 H16 1.00(3) . ?
C17 C18 1.507(4) . ?
C17 H17 0.98(3) . ?
C18 C19 1.535(4) . ?
C18 H18 0.97(3) . ?
C19 H19 0.97(3) . ?
C20 C22 1.494(4) . ?
C20 C21 1.515(4) . ?
C21 H21A 1.03(3) . ?
C21 H21B 0.97(4) . ?
C21 H21C 1.01(3) . ?
C22 H22A 0.96(4) . ?
C22 H22B 0.97(4) . ?
C22 H22C 1.06(3) . ?
C23 C24 1.498(5) . ?
C23 C25 1.514(5) . ?
C24 H24A 0.92(4) . ?
C24 H24B 0.95(4) . ?
C24 H24C 0.95(4) . ?
C25 H25A 0.98(3) . ?
C25 H25B 0.99(4) . ?
C25 H25C 0.93(3) . ?
B1 B4 1.751(5) . ?
B1 B3 1.754(5) . ?
B1 B2 1.788(6) . ?
B1 H1X 1.09(3) . ?
B2 B9 1.751(5) . ?
B2 B5 1.761(5) . ?
B2 H2X 1.10(3) . ?
B3 B4 1.763(5) . ?
B3 B7 1.769(5) . ?
B3 B6 1.775(5) . ?
B3 H3X 1.09(3) . ?
B4 B7 1.763(5) . ?
B4 B8 1.772(5) . ?
B4 H4X 1.07(3) . ?
B5 B9 1.761(5) . ?
B5 B10 1.766(5) . ?
B5 B6 1.777(5) . ?
B5 H5X 1.05(3) . ?
B6 B7 1.774(5) . ?
B6 B10 1.779(5) . ?
B6 H6X 1.09(3) . ?
B7 B8 1.773(5) . ?
B7 B10 1.791(5) . ?
B7 H7X 1.11(3) . ?
B8 B10 1.774(5) . ?
B8 B9 1.777(5) . ?
B8 H8X 1.06(3) . ?
B9 B10 1.777(5) . ?
B9 H9X 1.08(3) . ?
B11 B14 1.752(5) . ?
B11 B13 1.758(6) . ?
B11 B12 1.794(5) . ?
B11 H11X 1.04(3) . ?
B12 B19 1.762(5) . ?
B12 B15 1.762(5) . ?
B12 H12X 1.09(3) . ?
B13 B14 1.764(6) . ?
B13 B17 1.775(5) . ?
B13 B16 1.781(5) . ?
B13 H13X 1.11(3) . ?
B14 B18 1.776(5) . ?
B14 B17 1.777(5) . ?
B14 H14X 1.06(3) . ?
B15 B20 1.765(5) . ?
B15 B16 1.773(5) . ?
B15 B19 1.774(5) . ?
B15 H15X 1.05(3) . ?
B16 B20 1.767(5) . ?
B16 B17 1.773(5) . ?
B16 H16X 1.06(3) . ?
B17 B18 1.781(5) . ?
B17 B20 1.788(5) . ?
B17 H17X 1.08(3) . ?
B18 B19 1.776(5) . ?
B18 B20 1.784(5) . ?
B18 H18X 1.08(3) . ?
B19 B20 1.769(5) . ?
B19 H19X 1.05(3) . ?

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
C3 S1 B10 106.73(15) . . ?
C4 S2 B20 107.61(14) . . ?
C7 O2 C8 122.2(2) . . ?
C19 O3 C15 112.8(2) . . ?
C16 O4 C20 106.7(2) . . ?
C17 O5 C20 106.6(2) . . ?
C23 O6 C18 107.0(2) . . ?
C19 O7 C23 110.4(2) . . ?
C3 N1 C5 113.2(2) . . ?
C3 N2 C4 113.7(2) . . ?
C4 N3 C5 113.6(2) . . ?
C5 N4 C6 121.2(2) . . ?
C5 N4 C14 119.7(2) . . ?
C6 N4 C14 119.1(2) . . ?
B1 C1 B2 63.9(2) . . ?
B1 C1 B6 114.4(3) . . ?
B2 C1 B6 114.3(3) . . ?
B1 C1 B3 62.2(2) . . ?
B2 C1 B3 115.2(3) . . ?
B6 C1 B3 62.8(2) . . ?
B1 C1 B5 115.3(3) . . ?
B2 C1 B5 62.2(2) . . ?
B6 C1 B5 62.7(2) . . ?
B3 C1 B5 115.1(3) . . ?
B1 C1 H1 113(2) . . ?
B2 C1 H1 119(2) . . ?
B6 C1 H1 120(2) . . ?
B3 C1 H1 114(2) . . ?
B5 C1 H1 122(2) . . ?
B2 C2 B1 63.9(2) . . ?
B2 C2 B8 114.1(2) . . ?
B1 C2 B8 114.4(3) . . ?
B2 C2 B4 115.1(3) . . ?
B1 C2 B4 62.2(2) . . ?
B8 C2 B4 62.9(2) . . ?
B2 C2 B9 61.9(2) . . ?
B1 C2 B9 115.1(3) . . ?
B8 C2 B9 62.8(2) . . ?
B4 C2 B9 115.2(3) . . ?
B2 C2 H2 117.6(19) . . ?
B1 C2 H2 114.0(18) . . ?
B8 C2 H2 120.1(19) . . ?
B4 C2 H2 115.4(19) . . ?
B9 C2 H2 121.0(18) . . ?
N2 C3 N1 127.0(3) . . ?
N2 C3 S1 119.0(2) . . ?
N1 C3 S1 113.9(2) . . ?
N3 C4 N2 126.6(3) . . ?
N3 C4 S2 122.3(2) . . ?
N2 C4 S2 111.0(2) . . ?
N1 C5 N3 125.8(3) . . ?
N1 C5 N4 116.6(3) . . ?
N3 C5 N4 117.6(3) . . ?
N4 C6 C7 113.7(2) . . ?
N4 C6 H6A 111.0(16) . . ?
C7 C6 H6A 105.0(16) . . ?
N4 C6 H6B 111.9(15) . . ?
C7 C6 H6B 106.4(15) . . ?
H6A C6 H6B 108(2) . . ?
O1 C7 O2 127.1(3) . . ?
O1 C7 C6 125.5(3) . . ?
O2 C7 C6 107.4(2) . . ?
O2 C8 C11 109.4(3) . . ?
O2 C8 C9 110.5(3) . . ?
C11 C8 C9 112.5(3) . . ?
O2 C8 C10 102.0(3) . . ?
C11 C8 C10 111.2(3) . . ?
C9 C8 C10 110.9(3) . . ?
C8 C9 H9A 110(2) . . ?
C8 C9 H9B 112(2) . . ?
H9A C9 H9B 106(3) . . ?
C8 C9 H9C 113(2) . . ?
H9A C9 H9C 108(3) . . ?
H9B C9 H9C 108(3) . . ?
C8 C10 H10A 112(2) . . ?
C8 C10 H10B 108(2) . . ?
H10A C10 H10B 106(3) . . ?
C8 C10 H10C 109(2) . . ?
H10A C10 H10C 107(3) . . ?
H10B C10 H10C 116(3) . . ?
C8 C11 H11A 105(2) . . ?
C8 C11 H11B 112.8(19) . . ?
H11A C11 H11B 111(3) . . ?
C8 C11 H11C 110(2) . . ?
H11A C11 H11C 109(3) . . ?
H11B C11 H11C 109(3) . . ?
B11 C12 B12 64.1(2) . . ?
B11 C12 B16 114.6(3) . . ?
B12 C12 B16 114.3(2) . . ?
B11 C12 B13 62.3(2) . . ?
B12 C12 B13 115.6(3) . . ?
B16 C12 B13 63.0(2) . . ?
B11 C12 B15 115.6(3) . . ?
B12 C12 B15 62.2(2) . . ?
B16 C12 B15 62.7(2) . . ?
B13 C12 B15 115.5(2) . . ?
B11 C12 H12 115(2) . . ?
B12 C12 H12 112.9(19) . . ?
B16 C12 H12 122(2) . . ?
B13 C12 H12 120.4(19) . . ?
B15 C12 H12 117(2) . . ?
B12 C13 B11 64.4(2) . . ?
B12 C13 B18 114.8(2) . . ?
B11 C13 B18 114.8(3) . . ?
B12 C13 B14 115.8(3) . . ?
B11 C13 B14 62.2(2) . . ?
B18 C13 B14 63.0(2) . . ?
B12 C13 B19 62.5(2) . . ?
B11 C13 B19 116.0(3) . . ?
B18 C13 B19 62.8(2) . . ?
B14 C13 B19 115.5(3) . . ?
B12 C13 H13 118.0(17) . . ?
B11 C13 H13 119.0(17) . . ?
B18 C13 H13 116.0(17) . . ?
B14 C13 H13 117.5(17) . . ?
B19 C13 H13 115.9(18) . . ?
N4 C14 C15 112.2(2) . . ?
N4 C14 H14A 108.2(18) . . ?
C15 C14 H14A 110.3(18) . . ?
N4 C14 H14B 106.7(16) . . ?
C15 C14 H14B 108.6(16) . . ?
H14A C14 H14B 111(2) . . ?
O3 C15 C16 109.3(2) . . ?
O3 C15 C14 107.9(2) . . ?
C16 C15 C14 112.8(2) . . ?
O3 C15 H15 111.1(15) . . ?
C16 C15 H15 105.9(15) . . ?
C14 C15 H15 109.9(15) . . ?
O4 C16 C15 109.6(2) . . ?
O4 C16 C17 104.4(2) . . ?
C15 C16 C17 112.5(2) . . ?
O4 C16 H16 111.0(16) . . ?
C15 C16 H16 108.9(16) . . ?
C17 C16 H16 110.5(16) . . ?
O5 C17 C18 109.3(2) . . ?
O5 C17 C16 104.4(2) . . ?
C18 C17 C16 114.5(2) . . ?
O5 C17 H17 111.4(16) . . ?
C18 C17 H17 108.6(16) . . ?
C16 C17 H17 108.7(16) . . ?
O6 C18 C17 106.2(2) . . ?
O6 C18 C19 103.3(2) . . ?
C17 C18 C19 116.2(2) . . ?
O6 C18 H18 110.9(16) . . ?
C17 C18 H18 112.0(16) . . ?
C19 C18 H18 107.9(16) . . ?
O7 C19 O3 110.1(2) . . ?
O7 C19 C18 104.4(2) . . ?
O3 C19 C18 114.1(2) . . ?
O7 C19 H19 110.5(15) . . ?
O3 C19 H19 104.5(15) . . ?
C18 C19 H19 113.3(15) . . ?
O5 C20 O4 103.8(2) . . ?
O5 C20 C22 108.5(3) . . ?
O4 C20 C22 109.4(2) . . ?
O5 C20 C21 111.8(2) . . ?
O4 C20 C21 109.9(3) . . ?
C22 C20 C21 113.0(3) . . ?
C20 C21 H21A 112.7(17) . . ?
C20 C21 H21B 110(2) . . ?
H21A C21 H21B 112(3) . . ?
C20 C21 H21C 106.6(19) . . ?
H21A C21 H21C 110(2) . . ?
H21B C21 H21C 104(3) . . ?
C20 C22 H22A 111(2) . . ?
C20 C22 H22B 108(2) . . ?
H22A C22 H22B 104(3) . . ?
C20 C22 H22C 110.9(17) . . ?
H22A C22 H22C 110(3) . . ?
H22B C22 H22C 114(3) . . ?
O6 C23 O7 104.6(2) . . ?
O6 C23 C24 108.4(3) . . ?
O7 C23 C24 109.7(3) . . ?
O6 C23 C25 111.3(3) . . ?
O7 C23 C25 109.6(3) . . ?
C24 C23 C25 112.9(3) . . ?
C23 C24 H24A 111(3) . . ?
C23 C24 H24B 108(2) . . ?
H24A C24 H24B 112(3) . . ?
C23 C24 H24C 112(3) . . ?
H24A C24 H24C 108(3) . . ?
H24B C24 H24C 106(3) . . ?
C23 C25 H25A 109.0(19) . . ?
C23 C25 H25B 107(2) . . ?
H25A C25 H25B 109(3) . . ?
C23 C25 H25C 106(2) . . ?
H25A C25 H25C 113(3) . . ?
H25B C25 H25C 113(3) . . ?
C1 B1 C2 100.8(3) . . ?
C1 B1 B4 105.3(3) . . ?
C2 B1 B4 59.2(2) . . ?
C1 B1 B3 59.5(2) . . ?
C2 B1 B3 105.4(3) . . ?
B4 B1 B3 60.4(2) . . ?
C1 B1 B2 58.1(2) . . ?
C2 B1 B2 57.9(2) . . ?
B4 B1 B2 107.8(3) . . ?
B3 B1 B2 108.3(3) . . ?
C1 B1 H1X 126.0(15) . . ?
C2 B1 H1X 123.1(15) . . ?
B4 B1 H1X 122.9(15) . . ?
B3 B1 H1X 124.5(15) . . ?
B2 B1 H1X 119.0(15) . . ?
C2 B2 C1 100.9(3) . . ?
C2 B2 B9 59.8(2) . . ?
C1 B2 B9 105.7(3) . . ?
C2 B2 B5 105.5(3) . . ?
C1 B2 B5 59.6(2) . . ?
B9 B2 B5 60.2(2) . . ?
C2 B2 B1 58.2(2) . . ?
C1 B2 B1 58.0(2) . . ?
B9 B2 B1 108.7(3) . . ?
B5 B2 B1 108.3(3) . . ?
C2 B2 H2X 124.0(16) . . ?
C1 B2 H2X 121.8(16) . . ?
B9 B2 H2X 127.4(16) . . ?
B5 B2 H2X 126.2(16) . . ?
B1 B2 H2X 114.6(16) . . ?
C1 B3 B1 58.3(2) . . ?
C1 B3 B4 103.9(3) . . ?
B1 B3 B4 59.7(2) . . ?
C1 B3 B7 104.2(3) . . ?
B1 B3 B7 107.6(3) . . ?
B4 B3 B7 59.9(2) . . ?
C1 B3 B6 58.3(2) . . ?
B1 B3 B6 107.5(3) . . ?
B4 B3 B6 107.7(3) . . ?
B7 B3 B6 60.1(2) . . ?
C1 B3 H3X 120.7(16) . . ?
B1 B3 H3X 120.3(16) . . ?
B4 B3 H3X 126.5(16) . . ?
B7 B3 H3X 126.1(16) . . ?
B6 B3 H3X 119.9(16) . . ?
C2 B4 B1 58.7(2) . . ?
C2 B4 B7 104.7(3) . . ?
B1 B4 B7 108.1(3) . . ?
C2 B4 B3 104.7(3) . . ?
B1 B4 B3 59.9(2) . . ?
B7 B4 B3 60.2(2) . . ?
C2 B4 B8 58.4(2) . . ?
B1 B4 B8 107.8(3) . . ?
B7 B4 B8 60.2(2) . . ?
B3 B4 B8 108.2(3) . . ?
C2 B4 H4X 119.7(17) . . ?
B1 B4 H4X 117.8(17) . . ?
B7 B4 H4X 127.6(17) . . ?
B3 B4 H4X 125.0(17) . . ?
B8 B4 H4X 121.7(17) . . ?
C1 B5 B9 104.1(3) . . ?
C1 B5 B2 58.2(2) . . ?
B9 B5 B2 59.6(2) . . ?
C1 B5 B10 104.4(3) . . ?
B9 B5 B10 60.5(2) . . ?
B2 B5 B10 107.8(3) . . ?
C1 B5 B6 58.1(2) . . ?
B9 B5 B6 108.3(3) . . ?
B2 B5 B6 107.1(3) . . ?
B10 B5 B6 60.3(2) . . ?
C1 B5 H5X 119.2(17) . . ?
B9 B5 H5X 127.4(17) . . ?
B2 B5 H5X 120.5(17) . . ?
B10 B5 H5X 126.6(17) . . ?
B6 B5 H5X 118.9(17) . . ?
C1 B6 B7 104.4(3) . . ?
C1 B6 B3 58.9(2) . . ?
B7 B6 B3 59.8(2) . . ?
C1 B6 B5 59.1(2) . . ?
B7 B6 B5 108.2(3) . . ?
B3 B6 B5 108.9(3) . . ?
C1 B6 B10 104.6(2) . . ?
B7 B6 B10 60.5(2) . . ?
B3 B6 B10 108.6(2) . . ?
B5 B6 B10 59.57(19) . . ?
C1 B6 H6X 121.2(15) . . ?
B7 B6 H6X 124.8(15) . . ?
B3 B6 H6X 118.9(15) . . ?
B5 B6 H6X 120.9(15) . . ?
B10 B6 H6X 125.8(15) . . ?
B4 B7 B3 59.9(2) . . ?
B4 B7 B8 60.2(2) . . ?
B3 B7 B8 107.9(3) . . ?
B4 B7 B6 107.7(3) . . ?
B3 B7 B6 60.1(2) . . ?
B8 B7 B6 107.3(3) . . ?
B4 B7 B10 108.1(3) . . ?
B3 B7 B10 108.3(3) . . ?
B8 B7 B10 59.7(2) . . ?
B6 B7 B10 59.86(19) . . ?
B4 B7 H7X 123.4(17) . . ?
B3 B7 H7X 123.4(18) . . ?
B8 B7 H7X 121.2(18) . . ?
B6 B7 H7X 121.5(17) . . ?
B10 B7 H7X 119.3(17) . . ?
C2 B8 B4 58.7(2) . . ?
C2 B8 B7 104.5(3) . . ?
B4 B8 B7 59.6(2) . . ?
C2 B8 B10 105.0(3) . . ?
B4 B8 B10 108.5(3) . . ?
B7 B8 B10 60.6(2) . . ?
C2 B8 B9 59.2(2) . . ?
B4 B8 B9 108.7(3) . . ?
B7 B8 B9 108.6(3) . . ?
B10 B8 B9 60.0(2) . . ?
C2 B8 H8X 117.3(15) . . ?
B4 B8 H8X 119.9(15) . . ?
B7 B8 H8X 129.0(16) . . ?
B10 B8 H8X 127.1(15) . . ?
B9 B8 H8X 117.2(16) . . ?
C2 B9 B2 58.2(2) . . ?
C2 B9 B5 104.3(3) . . ?
B2 B9 B5 60.2(2) . . ?
C2 B9 B10 104.0(2) . . ?
B2 B9 B10 107.8(3) . . ?
B5 B9 B10 59.91(19) . . ?
C2 B9 B8 58.0(2) . . ?
B2 B9 B8 107.1(3) . . ?
B5 B9 B8 107.6(3) . . ?
B10 B9 B8 59.9(2) . . ?
C2 B9 H9X 118.9(15) . . ?
B2 B9 H9X 121.2(15) . . ?
B5 B9 H9X 128.6(16) . . ?
B10 B9 H9X 126.4(15) . . ?
B8 B9 H9X 118.0(16) . . ?
B5 B10 B8 107.5(3) . . ?
B5 B10 B9 59.6(2) . . ?
B8 B10 B9 60.0(2) . . ?
B5 B10 B6 60.2(2) . . ?
B8 B10 B6 107.0(2) . . ?
B9 B10 B6 107.5(2) . . ?
B5 B10 B7 107.9(3) . . ?
B8 B10 B7 59.6(2) . . ?
B9 B10 B7 107.8(2) . . ?
B6 B10 B7 59.60(19) . . ?
B5 B10 S1 125.2(2) . . ?
B8 B10 S1 123.3(2) . . ?
B9 B10 S1 130.3(2) . . ?
B6 B10 S1 115.8(2) . . ?
B7 B10 S1 114.2(2) . . ?
C13 B11 C12 100.5(3) . . ?
C13 B11 B14 59.4(2) . . ?
C12 B11 B14 105.3(3) . . ?
C13 B11 B13 105.4(3) . . ?
C12 B11 B13 59.5(2) . . ?
B14 B11 B13 60.3(2) . . ?
C13 B11 B12 57.7(2) . . ?
C12 B11 B12 58.2(2) . . ?
B14 B11 B12 108.1(3) . . ?
B13 B11 B12 108.4(3) . . ?
C13 B11 H11X 122.5(17) . . ?
C12 B11 H11X 123.9(17) . . ?
B14 B11 H11X 126.3(16) . . ?
B13 B11 H11X 127.2(17) . . ?
B12 B11 H11X 114.9(16) . . ?
C13 B12 C12 100.3(2) . . ?
C13 B12 B19 59.55(19) . . ?
C12 B12 B19 105.4(3) . . ?
C13 B12 B15 105.4(2) . . ?
C12 B12 B15 59.4(2) . . ?
B19 B12 B15 60.5(2) . . ?
C13 B12 B11 57.9(2) . . ?
C12 B12 B11 57.7(2) . . ?
B19 B12 B11 108.3(3) . . ?
B15 B12 B11 108.1(3) . . ?
C13 B12 H12X 121.6(14) . . ?
C12 B12 H12X 126.3(14) . . ?
B19 B12 H12X 123.7(14) . . ?
B15 B12 H12X 126.9(14) . . ?
B11 B12 H12X 116.8(14) . . ?
C12 B13 B11 58.2(2) . . ?
C12 B13 B14 103.8(3) . . ?
B11 B13 B14 59.7(2) . . ?
C12 B13 B17 103.9(2) . . ?
B11 B13 B17 107.7(3) . . ?
B14 B13 B17 60.3(2) . . ?
C12 B13 B16 58.0(2) . . ?
B11 B13 B16 107.0(3) . . ?
B14 B13 B16 107.6(3) . . ?
B17 B13 B16 59.8(2) . . ?
C12 B13 H13X 119.6(14) . . ?
B11 B13 H13X 116.6(14) . . ?
B14 B13 H13X 124.9(14) . . ?
B17 B13 H13X 129.2(14) . . ?
B16 B13 H13X 123.2(15) . . ?
C13 B14 B11 58.4(2) . . ?
C13 B14 B13 104.3(3) . . ?
B11 B14 B13 60.0(2) . . ?
C13 B14 B18 58.3(2) . . ?
B11 B14 B18 107.7(3) . . ?
B13 B14 B18 108.3(3) . . ?
C13 B14 B17 104.1(3) . . ?
B11 B14 B17 107.9(3) . . ?
B13 B14 B17 60.2(2) . . ?
B18 B14 B17 60.2(2) . . ?
C13 B14 H14X 120.4(16) . . ?
B11 B14 H14X 117.6(15) . . ?
B13 B14 H14X 124.5(16) . . ?
B18 B14 H14X 122.1(16) . . ?
B17 B14 H14X 127.9(16) . . ?
C12 B15 B12 58.33(19) . . ?
C12 B15 B20 103.9(2) . . ?
B12 B15 B20 107.6(2) . . ?
C12 B15 B16 58.11(19) . . ?
B12 B15 B16 107.3(2) . . ?
B20 B15 B16 59.94(19) . . ?
C12 B15 B19 104.0(2) . . ?
B12 B15 B19 59.8(2) . . ?
B20 B15 B19 60.0(2) . . ?
B16 B15 B19 107.7(2) . . ?
C12 B15 H15X 118.8(15) . . ?
B12 B15 H15X 115.5(14) . . ?
B20 B15 H15X 130.4(14) . . ?
B16 B15 H15X 123.5(15) . . ?
B19 B15 H15X 124.9(15) . . ?
C12 B16 B20 104.6(2) . . ?
C12 B16 B15 59.21(19) . . ?
B20 B16 B15 59.8(2) . . ?
C12 B16 B17 104.7(3) . . ?
B20 B16 B17 60.7(2) . . ?
B15 B16 B17 108.8(3) . . ?
C12 B16 B13 58.9(2) . . ?
B20 B16 B13 108.7(3) . . ?
B15 B16 B13 109.2(3) . . ?
B17 B16 B13 59.9(2) . . ?
C12 B16 H16X 119.0(17) . . ?
B20 B16 H16X 125.3(17) . . ?
B15 B16 H16X 116.5(17) . . ?
B17 B16 H16X 128.3(17) . . ?
B13 B16 H16X 121.3(18) . . ?
B16 B17 B13 60.2(2) . . ?
B16 B17 B14 107.4(3) . . ?
B13 B17 B14 59.5(2) . . ?
B16 B17 B18 107.2(3) . . ?
B13 B17 B18 107.6(3) . . ?
B14 B17 B18 59.9(2) . . ?
B16 B17 B20 59.50(19) . . ?
B13 B17 B20 108.0(3) . . ?
B14 B17 B20 107.8(3) . . ?
B18 B17 B20 60.0(2) . . ?
B16 B17 H17X 122.1(16) . . ?
B13 B17 H17X 121.3(16) . . ?
B14 B17 H17X 121.9(16) . . ?
B18 B17 H17X 122.4(15) . . ?
B20 B17 H17X 122.1(16) . . ?
C13 B18 B19 59.03(19) . . ?
C13 B18 B14 58.8(2) . . ?
B19 B18 B14 108.9(3) . . ?
C13 B18 B17 104.4(2) . . ?
B19 B18 B17 108.4(3) . . ?
B14 B18 B17 60.0(2) . . ?
C13 B18 B20 104.0(2) . . ?
B19 B18 B20 59.62(19) . . ?
B14 B18 B20 108.1(3) . . ?
B17 B18 B20 60.2(2) . . ?
C13 B18 H18X 118.8(16) . . ?
B19 B18 H18X 120.6(16) . . ?
B14 B18 H18X 117.2(16) . . ?
B17 B18 H18X 126.1(16) . . ?
B20 B18 H18X 128.9(16) . . ?
C13 B19 B12 57.9(2) . . ?
C13 B19 B20 104.0(3) . . ?
B12 B19 B20 107.3(3) . . ?
C13 B19 B15 103.6(3) . . ?
B12 B19 B15 59.8(2) . . ?
B20 B19 B15 59.7(2) . . ?
C13 B19 B18 58.2(2) . . ?
B12 B19 B18 107.2(2) . . ?
B20 B19 B18 60.4(2) . . ?
B15 B19 B18 107.9(3) . . ?
C13 B19 H19X 119.5(16) . . ?
B12 B19 H19X 117.5(15) . . ?
B20 B19 H19X 129.0(16) . . ?
B15 B19 H19X 125.8(16) . . ?
B18 B19 H19X 121.8(15) . . ?
B15 B20 B16 60.3(2) . . ?
B15 B20 B19 60.26(19) . . ?
B16 B20 B19 108.2(2) . . ?
B15 B20 B18 108.0(2) . . ?
B16 B20 B18 107.3(2) . . ?
B19 B20 B18 60.0(2) . . ?
B15 B20 B17 108.5(2) . . ?
B16 B20 B17 59.8(2) . . ?
B19 B20 B17 108.3(2) . . ?
B18 B20 B17 59.8(2) . . ?
B15 B20 S2 126.7(2) . . ?
B16 B20 S2 119.0(2) . . ?
B19 B20 S2 127.4(2) . . ?
B18 B20 S2 120.1(2) . . ?
B17 B20 S2 114.4(2) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_11_x2639fin
_database_code_depnum_ccdc_archive 'CCDC 1958034'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H30 Cl2 N4 O7'
_chemical_formula_sum            'C21 H30 Cl2 N4 O7'
_chemical_formula_weight         521.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.0139(2)
_cell_length_b                   22.1385(3)
_cell_length_c                   11.3211(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.800(2)
_cell_angle_gamma                90
_cell_volume                     2656.14(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13019
_cell_measurement_theta_min      2.0030
_cell_measurement_theta_max      30.6000

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            46570
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         32.262
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17504
_reflns_number_gt                14000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         17504
_refine_ls_number_parameters     853
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Cl1 Cl 0.18659(6) 0.21478(2) 0.00921(5) 0.03009(12) Uani 1 1 d . . . . .
Cl2 Cl 0.02310(6) 0.31117(3) 0.35442(5) 0.03309(13) Uani 1 1 d . . . . .
O1 O 0.14424(15) 0.42003(7) -0.10717(14) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.32250(16) 0.39725(8) -0.16067(14) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.48253(14) 0.50458(7) 0.28101(13) 0.0244(3) Uani 1 1 d . . . . .
O4 O 0.28927(15) 0.58414(7) 0.33803(15) 0.0316(4) Uani 1 1 d . . . . .
O5 O 0.47748(15) 0.61614(7) 0.45816(15) 0.0319(4) Uani 1 1 d . . . . .
O6 O 0.58581(14) 0.46711(7) 0.56347(13) 0.0246(3) Uani 1 1 d . . . . .
O7 O 0.64673(15) 0.44511(7) 0.39290(14) 0.0289(3) Uani 1 1 d . . . . .
N1 N 0.24000(17) 0.32356(8) 0.08458(16) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.10691(18) 0.26763(8) 0.17919(17) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.16602(17) 0.36825(8) 0.24537(16) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.28195(18) 0.42265(8) 0.13845(16) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.1772(2) 0.27566(9) 0.10173(19) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.1089(2) 0.31661(10) 0.24774(19) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.2288(2) 0.37073(10) 0.15761(19) 0.0223(4) Uani 1 1 d . . . . .
C4 C 0.3474(2) 0.42442(12) 0.0429(2) 0.0287(5) Uani 1 1 d . . . . .
C5 C 0.2574(2) 0.41370(10) -0.0835(2) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.2588(2) 0.37659(12) -0.2875(2) 0.0329(5) Uani 1 1 d . . . . .
C7 C 0.3692(3) 0.3614(2) -0.3372(3) 0.0612(10) Uani 1 1 d D . . . .
C8 C 0.1807(3) 0.42677(13) -0.3616(3) 0.0415(7) Uani 1 1 d . . . . .
C9 C 0.1809(3) 0.32140(14) -0.2804(3) 0.0459(7) Uani 1 1 d . . . . .
C10 C 0.2680(2) 0.47727(10) 0.2063(2) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.3753(2) 0.48569(10) 0.32074(19) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.3452(2) 0.53213(10) 0.4064(2) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.4639(2) 0.55667(10) 0.4994(2) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.5839(2) 0.52321(10) 0.50075(19) 0.0234(4) Uani 1 1 d . . . . .
C15 C 0.5965(2) 0.50476(10) 0.37442(19) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.3556(2) 0.63691(10) 0.3916(2) 0.0321(5) Uani 1 1 d . . . . .
C17 C 0.2889(3) 0.66615(14) 0.4763(3) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.3707(4) 0.67837(17) 0.2910(3) 0.0585(9) Uani 1 1 d . . . . .
C19 C 0.6674(2) 0.42844(10) 0.5195(2) 0.0253(5) Uani 1 1 d . . . . .
C20 C 0.6267(3) 0.36413(12) 0.5276(3) 0.0344(5) Uani 1 1 d . . . . .
C21 C 0.8045(2) 0.43856(13) 0.5882(2) 0.0347(6) Uani 1 1 d . . . . .
H4A H 0.384(2) 0.4627(12) 0.046(2) 0.034(7) Uiso 1 1 d . . . . .
H4B H 0.421(3) 0.3920(13) 0.060(3) 0.044(8) Uiso 1 1 d . . . . .
H7A H 0.422(4) 0.3976(14) -0.331(3) 0.112(17) Uiso 1 1 d D . . . .
H7B H 0.341(3) 0.3478(12) -0.424(2) 0.063(10) Uiso 1 1 d D . . . .
H7C H 0.413(3) 0.3280(11) -0.288(2) 0.055(10) Uiso 1 1 d D . . . .
H8A H 0.104(3) 0.4353(15) -0.331(3) 0.057(10) Uiso 1 1 d . . . . .
H8B H 0.236(3) 0.4600(15) -0.354(3) 0.062(10) Uiso 1 1 d . . . . .
H8C H 0.150(3) 0.4136(14) -0.453(3) 0.052(9) Uiso 1 1 d . . . . .
H9A H 0.231(3) 0.2896(15) -0.226(3) 0.051(9) Uiso 1 1 d . . . . .
H9B H 0.105(3) 0.3337(14) -0.249(3) 0.054(9) Uiso 1 1 d . . . . .
H9C H 0.155(3) 0.3027(16) -0.360(3) 0.063(10) Uiso 1 1 d . . . . .
H10A H 0.265(2) 0.5103(11) 0.147(2) 0.025(6) Uiso 1 1 d . . . . .
H10B H 0.183(2) 0.4739(11) 0.225(2) 0.031(7) Uiso 1 1 d . . . . .
H11 H 0.393(2) 0.4446(10) 0.365(2) 0.019(6) Uiso 1 1 d . . . . .
H12 H 0.287(2) 0.5153(11) 0.449(2) 0.030(7) Uiso 1 1 d . . . . .
H13 H 0.455(2) 0.5563(10) 0.581(2) 0.014(5) Uiso 1 1 d . . . . .
H14 H 0.652(2) 0.5479(10) 0.544(2) 0.022(6) Uiso 1 1 d . . . . .
H15 H 0.656(2) 0.5325(10) 0.3463(19) 0.015(5) Uiso 1 1 d . . . . .
H17A H 0.203(3) 0.6794(12) 0.432(2) 0.036(7) Uiso 1 1 d . . . . .
H17B H 0.335(3) 0.7039(17) 0.511(3) 0.072(11) Uiso 1 1 d . . . . .
H17C H 0.289(3) 0.6382(17) 0.547(3) 0.076(12) Uiso 1 1 d . . . . .
H18A H 0.428(3) 0.7137(17) 0.329(3) 0.069(11) Uiso 1 1 d . . . . .
H18B H 0.287(4) 0.6906(17) 0.247(4) 0.076(12) Uiso 1 1 d . . . . .
H18C H 0.416(3) 0.6541(15) 0.242(3) 0.059(10) Uiso 1 1 d . . . . .
H20A H 0.636(3) 0.3537(13) 0.616(3) 0.047(8) Uiso 1 1 d . . . . .
H20B H 0.535(3) 0.3572(12) 0.478(2) 0.033(7) Uiso 1 1 d . . . . .
H20C H 0.680(3) 0.3374(12) 0.496(2) 0.035(7) Uiso 1 1 d . . . . .
H21A H 0.818(2) 0.4272(12) 0.676(3) 0.034(7) Uiso 1 1 d . . . . .
H21B H 0.830(3) 0.4814(15) 0.582(3) 0.048(8) Uiso 1 1 d . . . . .
H21C H 0.860(3) 0.4130(12) 0.554(2) 0.034(7) Uiso 1 1 d . . . . .
Cl3 Cl 0.44363(6) 0.78518(3) 0.76397(6) 0.04147(16) Uani 1 1 d . . . . .
Cl4 Cl 0.76364(6) 0.68044(3) 0.56983(6) 0.03923(15) Uani 1 1 d . . . . .
O8 O 0.31866(15) 0.57188(7) 0.73222(15) 0.0304(4) Uani 1 1 d . . . . .
O9 O 0.26633(15) 0.58878(9) 0.90933(15) 0.0365(4) Uani 1 1 d . . . . .
O10 O 0.68322(14) 0.48616(7) 1.04887(13) 0.0251(3) Uani 1 1 d . . . . .
O11 O 0.74809(15) 0.40484(7) 0.87298(14) 0.0285(3) Uani 1 1 d . . . . .
O12 O 0.85346(16) 0.36751(7) 1.05881(14) 0.0321(4) Uani 1 1 d . . . . .
O13 O 0.97500(14) 0.51103(7) 1.18574(13) 0.0260(3) Uani 1 1 d . . . . .
O14 O 0.79090(15) 0.54076(7) 1.21920(15) 0.0293(3) Uani 1 1 d . . . . .
N5 N 0.51360(17) 0.67451(9) 0.80976(17) 0.0268(4) Uani 1 1 d . . . . .
N6 N 0.6037(2) 0.72866(9) 0.67241(18) 0.0310(4) Uani 1 1 d . . . . .
N7 N 0.66708(17) 0.62706(8) 0.72554(16) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.57264(17) 0.57613(8) 0.85658(17) 0.0247(4) Uani 1 1 d . . . . .
C22 C 0.5299(2) 0.72232(11) 0.7476(2) 0.0295(5) Uani 1 1 d . . . . .
C23 C 0.6674(2) 0.67819(11) 0.6670(2) 0.0275(5) Uani 1 1 d . . . . .
C24 C 0.5855(2) 0.62659(10) 0.79624(19) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.4793(2) 0.57552(12) 0.9256(2) 0.0293(5) Uani 1 1 d . . . . .
C26 C 0.3455(2) 0.57831(10) 0.8415(2) 0.0270(5) Uani 1 1 d . . . . .
C27 C 0.1341(2) 0.60926(12) 0.8520(2) 0.0336(5) Uani 1 1 d . . . . .
C28 C 0.0588(3) 0.56147(14) 0.7668(3) 0.0426(7) Uani 1 1 d . . . . .
C29 C 0.1387(3) 0.66806(13) 0.7855(4) 0.0452(7) Uani 1 1 d . . . . .
C30 C 0.0840(4) 0.6175(2) 0.9626(3) 0.0663(11) Uani 1 1 d . . . . .
C31 C 0.6371(2) 0.51986(10) 0.8425(2) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.7422(2) 0.50429(10) 0.95634(18) 0.0216(4) Uani 1 1 d . . . . .
C33 C 0.8255(2) 0.45350(10) 0.93377(19) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.9064(2) 0.42583(10) 1.0548(2) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.8983(2) 0.45807(10) 1.1699(2) 0.0254(4) Uani 1 1 d . . . . .
C36 C 0.7670(2) 0.48196(10) 1.16705(19) 0.0254(4) Uani 1 1 d . . . . .
C37 C 0.7917(2) 0.34974(10) 0.9366(2) 0.0282(5) Uani 1 1 d . . . . .
C38 C 0.6788(3) 0.31179(14) 0.9385(3) 0.0413(6) Uani 1 1 d . . . . .
C39 C 0.8832(3) 0.31837(13) 0.8791(3) 0.0352(6) Uani 1 1 d . . . . .
C40 C 0.9244(2) 0.55150(10) 1.25818(19) 0.0248(4) Uani 1 1 d . . . . .
C41 C 0.9514(3) 0.61499(12) 1.2268(3) 0.0336(5) Uani 1 1 d . . . . .
C42 C 0.9746(3) 0.53792(14) 1.3938(2) 0.0380(6) Uani 1 1 d . . . . .
H25A H 0.493(3) 0.6104(13) 0.980(3) 0.041(8) Uiso 1 1 d . . . . .
H25B H 0.488(2) 0.5383(12) 0.971(2) 0.032(7) Uiso 1 1 d . . . . .
H28A H 0.088(3) 0.5558(14) 0.689(3) 0.046(8) Uiso 1 1 d . . . . .
H28B H 0.067(3) 0.5251(15) 0.810(3) 0.061(10) Uiso 1 1 d . . . . .
H28C H -0.031(3) 0.5750(15) 0.743(3) 0.063(10) Uiso 1 1 d . . . . .
H29A H 0.184(3) 0.6938(16) 0.839(3) 0.065(11) Uiso 1 1 d . . . . .
H29B H 0.052(3) 0.6864(16) 0.758(3) 0.061(10) Uiso 1 1 d . . . . .
H29C H 0.168(3) 0.6629(13) 0.712(3) 0.045(8) Uiso 1 1 d . . . . .
H30A H 0.000(3) 0.6344(15) 0.938(3) 0.059(10) Uiso 1 1 d . . . . .
H30B H 0.139(3) 0.6470(15) 1.017(3) 0.058(10) Uiso 1 1 d . . . . .
H30C H 0.089(4) 0.577(2) 1.013(4) 0.107(16) Uiso 1 1 d . . . . .
H31A H 0.572(2) 0.4880(12) 0.828(2) 0.028(6) Uiso 1 1 d . . . . .
H31B H 0.676(2) 0.5248(10) 0.774(2) 0.024(6) Uiso 1 1 d . . . . .
H32 H 0.794(2) 0.5409(11) 0.986(2) 0.029(7) Uiso 1 1 d . . . . .
H33 H 0.879(2) 0.4696(11) 0.883(2) 0.027(6) Uiso 1 1 d . . . . .
H34 H 0.996(2) 0.4231(11) 1.059(2) 0.027(6) Uiso 1 1 d . . . . .
H35 H 0.927(2) 0.4288(11) 1.236(2) 0.027(6) Uiso 1 1 d . . . . .
H36 H 0.720(2) 0.4568(10) 1.214(2) 0.021(6) Uiso 1 1 d . . . . .
H38A H 0.623(3) 0.3352(15) 0.971(3) 0.060(10) Uiso 1 1 d . . . . .
H38B H 0.704(3) 0.2759(15) 0.990(3) 0.055(9) Uiso 1 1 d . . . . .
H38C H 0.628(3) 0.3011(15) 0.853(3) 0.060(9) Uiso 1 1 d . . . . .
H39A H 0.950(3) 0.3444(13) 0.877(2) 0.038(8) Uiso 1 1 d . . . . .
H39B H 0.841(3) 0.3096(14) 0.792(3) 0.049(8) Uiso 1 1 d . . . . .
H39C H 0.910(3) 0.2797(14) 0.926(3) 0.050(8) Uiso 1 1 d . . . . .
H41A H 0.913(3) 0.6206(13) 1.135(3) 0.050(8) Uiso 1 1 d . . . . .
H41B H 1.044(3) 0.6206(13) 1.248(3) 0.045(8) Uiso 1 1 d . . . . .
H41C H 0.915(2) 0.6450(12) 1.274(2) 0.033(7) Uiso 1 1 d . . . . .
H42A H 0.933(3) 0.5672(13) 1.439(3) 0.042(8) Uiso 1 1 d . . . . .
H42B H 1.063(3) 0.5439(12) 1.417(2) 0.034(7) Uiso 1 1 d . . . . .
H42C H 0.960(3) 0.4967(14) 1.414(3) 0.044(8) 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
Cl1 C1 1.727(2) . ?
Cl2 C2 1.729(2) . ?
O1 C5 1.209(3) . ?
O2 C5 1.324(3) . ?
O2 C6 1.488(3) . ?
O3 C15 1.404(3) . ?
O3 C11 1.436(3) . ?
O4 C16 1.423(3) . ?
O4 C12 1.430(3) . ?
O5 C13 1.418(3) . ?
O5 C16 1.425(3) . ?
O6 C19 1.425(3) . ?
O6 C14 1.428(3) . ?
O7 C15 1.425(3) . ?
O7 C19 1.437(3) . ?
N1 C1 1.309(3) . ?
N1 C3 1.358(3) . ?
N2 C2 1.330(3) . ?
N2 C1 1.331(3) . ?
N3 C2 1.308(3) . ?
N3 C3 1.358(3) . ?
N4 C3 1.334(3) . ?
N4 C4 1.455(3) . ?
N4 C10 1.463(3) . ?
C4 C5 1.521(3) . ?
C4 H4A 0.94(3) . ?
C4 H4B 1.06(3) . ?
C6 C9 1.508(4) . ?
C6 C7 1.509(4) . ?
C6 C8 1.512(4) . ?
C7 H7A 0.98(2) . ?
C7 H7B 1.00(2) . ?
C7 H7C 0.97(2) . ?
C8 H8A 1.01(3) . ?
C8 H8B 0.94(3) . ?
C8 H8C 1.04(3) . ?
C9 H9A 1.00(3) . ?
C9 H9B 1.03(3) . ?
C9 H9C 0.96(4) . ?
C10 C11 1.509(3) . ?
C10 H10A 0.99(3) . ?
C10 H10B 1.02(3) . ?
C11 C12 1.511(3) . ?
C11 H11 1.03(2) . ?
C12 C13 1.538(3) . ?
C12 H12 0.97(3) . ?
C13 C14 1.511(3) . ?
C13 H13 0.96(2) . ?
C14 C15 1.530(3) . ?
C14 H14 0.95(2) . ?
C15 H15 1.01(2) . ?
C16 C17 1.504(4) . ?
C16 C18 1.507(4) . ?
C17 H17A 0.99(3) . ?
C17 H17B 1.00(4) . ?
C17 H17C 1.01(4) . ?
C18 H18A 1.02(4) . ?
C18 H18B 0.96(4) . ?
C18 H18C 1.00(4) . ?
C19 C20 1.503(3) . ?
C19 C21 1.515(3) . ?
C20 H20A 1.00(3) . ?
C20 H20B 1.03(3) . ?
C20 H20C 0.97(3) . ?
C21 H21A 1.00(3) . ?
C21 H21B 1.00(3) . ?
C21 H21C 0.99(3) . ?
Cl3 C22 1.723(2) . ?
Cl4 C23 1.724(2) . ?
O8 C26 1.200(3) . ?
O9 C26 1.330(3) . ?
O9 C27 1.495(3) . ?
O10 C36 1.407(3) . ?
O10 C32 1.432(2) . ?
O11 C33 1.429(3) . ?
O11 C37 1.432(3) . ?
O12 C37 1.421(3) . ?
O12 C34 1.422(3) . ?
O13 C40 1.426(3) . ?
O13 C35 1.427(3) . ?
O14 C36 1.424(3) . ?
O14 C40 1.435(3) . ?
N5 C22 1.310(3) . ?
N5 C24 1.357(3) . ?
N6 C23 1.330(3) . ?
N6 C22 1.335(3) . ?
N7 C23 1.312(3) . ?
N7 C24 1.357(3) . ?
N8 C24 1.337(3) . ?
N8 C25 1.451(3) . ?
N8 C31 1.464(3) . ?
C25 C26 1.522(3) . ?
C25 H25A 0.97(3) . ?
C25 H25B 0.96(3) . ?
C27 C30 1.510(4) . ?
C27 C29 1.511(4) . ?
C27 C28 1.517(4) . ?
C28 H28A 1.03(3) . ?
C28 H28B 0.93(3) . ?
C28 H28C 1.00(3) . ?
C29 H29A 0.88(4) . ?
C29 H29B 1.00(4) . ?
C29 H29C 0.98(3) . ?
C30 H30A 0.97(3) . ?
C30 H30B 0.98(3) . ?
C30 H30C 1.06(5) . ?
C31 C32 1.519(3) . ?
C31 H31A 0.99(3) . ?
C31 H31B 0.98(2) . ?
C32 C33 1.516(3) . ?
C32 H32 1.00(3) . ?
C33 C34 1.543(3) . ?
C33 H33 1.00(2) . ?
C34 C35 1.509(3) . ?
C34 H34 0.97(3) . ?
C35 C36 1.532(3) . ?
C35 H35 0.98(2) . ?
C36 H36 1.01(2) . ?
C37 C38 1.505(4) . ?
C37 C39 1.509(4) . ?
C38 H38A 0.95(4) . ?
C38 H38B 0.98(3) . ?
C38 H38C 1.01(3) . ?
C39 H39A 0.94(3) . ?
C39 H39B 0.99(3) . ?
C39 H39C 1.01(3) . ?
C40 C41 1.499(3) . ?
C40 C42 1.513(3) . ?
C41 H41A 1.02(3) . ?
C41 H41B 0.99(3) . ?
C41 H41C 1.00(3) . ?
C42 H42A 1.01(3) . ?
C42 H42B 0.94(3) . ?
C42 H42C 0.96(3) . ?

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
C5 O2 C6 121.60(18) . . ?
C15 O3 C11 114.07(16) . . ?
C16 O4 C12 109.58(16) . . ?
C13 O5 C16 107.77(17) . . ?
C19 O6 C14 105.92(15) . . ?
C15 O7 C19 109.53(16) . . ?
C1 N1 C3 113.18(18) . . ?
C2 N2 C1 110.82(18) . . ?
C2 N3 C3 113.20(18) . . ?
C3 N4 C4 118.17(19) . . ?
C3 N4 C10 120.90(19) . . ?
C4 N4 C10 120.82(19) . . ?
N1 C1 N2 129.2(2) . . ?
N1 C1 Cl1 114.91(16) . . ?
N2 C1 Cl1 115.91(16) . . ?
N3 C2 N2 129.2(2) . . ?
N3 C2 Cl2 115.62(16) . . ?
N2 C2 Cl2 115.18(16) . . ?
N4 C3 N3 119.16(19) . . ?
N4 C3 N1 116.56(19) . . ?
N3 C3 N1 124.26(19) . . ?
N4 C4 C5 111.54(19) . . ?
N4 C4 H4A 107.4(16) . . ?
C5 C4 H4A 109.7(16) . . ?
N4 C4 H4B 110.8(15) . . ?
C5 C4 H4B 109.6(15) . . ?
H4A C4 H4B 108(2) . . ?
O1 C5 O2 126.6(2) . . ?
O1 C5 C4 124.0(2) . . ?
O2 C5 C4 109.40(19) . . ?
O2 C6 C9 108.8(2) . . ?
O2 C6 C7 102.3(2) . . ?
C9 C6 C7 111.5(3) . . ?
O2 C6 C8 110.9(2) . . ?
C9 C6 C8 112.3(2) . . ?
C7 C6 C8 110.6(3) . . ?
C6 C7 H7A 108(3) . . ?
C6 C7 H7B 112(2) . . ?
H7A C7 H7B 110(2) . . ?
C6 C7 H7C 106.3(19) . . ?
H7A C7 H7C 113(2) . . ?
H7B C7 H7C 108(2) . . ?
C6 C8 H8A 110.6(18) . . ?
C6 C8 H8B 105(2) . . ?
H8A C8 H8B 114(3) . . ?
C6 C8 H8C 109.3(17) . . ?
H8A C8 H8C 108(2) . . ?
H8B C8 H8C 110(3) . . ?
C6 C9 H9A 112.2(18) . . ?
C6 C9 H9B 109.4(17) . . ?
H9A C9 H9B 110(2) . . ?
C6 C9 H9C 109(2) . . ?
H9A C9 H9C 105(3) . . ?
H9B C9 H9C 112(3) . . ?
N4 C10 C11 112.52(19) . . ?
N4 C10 H10A 104.2(14) . . ?
C11 C10 H10A 111.4(14) . . ?
N4 C10 H10B 106.5(14) . . ?
C11 C10 H10B 112.2(14) . . ?
H10A C10 H10B 110(2) . . ?
O3 C11 C10 106.60(17) . . ?
O3 C11 C12 110.25(17) . . ?
C10 C11 C12 112.19(18) . . ?
O3 C11 H11 110.2(12) . . ?
C10 C11 H11 107.9(12) . . ?
C12 C11 H11 109.6(13) . . ?
O4 C12 C11 109.75(17) . . ?
O4 C12 C13 104.28(17) . . ?
C11 C12 C13 112.66(18) . . ?
O4 C12 H12 109.5(15) . . ?
C11 C12 H12 110.1(15) . . ?
C13 C12 H12 110.4(15) . . ?
O5 C13 C14 106.77(18) . . ?
O5 C13 C12 104.41(17) . . ?
C14 C13 C12 114.34(18) . . ?
O5 C13 H13 111.9(13) . . ?
C14 C13 H13 107.9(13) . . ?
C12 C13 H13 111.4(13) . . ?
O6 C14 C13 109.05(17) . . ?
O6 C14 C15 103.88(17) . . ?
C13 C14 C15 115.04(18) . . ?
O6 C14 H14 110.0(14) . . ?
C13 C14 H14 106.8(14) . . ?
C15 C14 H14 112.0(14) . . ?
O3 C15 O7 109.85(17) . . ?
O3 C15 C14 114.50(18) . . ?
O7 C15 C14 103.92(17) . . ?
O3 C15 H15 106.8(12) . . ?
O7 C15 H15 110.5(12) . . ?
C14 C15 H15 111.3(12) . . ?
O4 C16 O5 105.12(17) . . ?
O4 C16 C17 110.0(2) . . ?
O5 C16 C17 110.8(2) . . ?
O4 C16 C18 109.1(2) . . ?
O5 C16 C18 108.3(2) . . ?
C17 C16 C18 113.2(3) . . ?
C16 C17 H17A 111.9(16) . . ?
C16 C17 H17B 109(2) . . ?
H17A C17 H17B 105(3) . . ?
C16 C17 H17C 110(2) . . ?
H17A C17 H17C 112(3) . . ?
H17B C17 H17C 108(3) . . ?
C16 C18 H18A 110(2) . . ?
C16 C18 H18B 106(2) . . ?
H18A C18 H18B 113(3) . . ?
C16 C18 H18C 105.5(19) . . ?
H18A C18 H18C 107(3) . . ?
H18B C18 H18C 115(3) . . ?
O6 C19 O7 104.51(16) . . ?
O6 C19 C20 108.74(18) . . ?
O7 C19 C20 109.60(19) . . ?
O6 C19 C21 111.50(19) . . ?
O7 C19 C21 109.82(19) . . ?
C20 C19 C21 112.4(2) . . ?
C19 C20 H20A 109.0(17) . . ?
C19 C20 H20B 111.9(15) . . ?
H20A C20 H20B 110(2) . . ?
C19 C20 H20C 109.6(16) . . ?
H20A C20 H20C 108(2) . . ?
H20B C20 H20C 108(2) . . ?
C19 C21 H21A 109.1(15) . . ?
C19 C21 H21B 111.3(17) . . ?
H21A C21 H21B 110(2) . . ?
C19 C21 H21C 110.4(16) . . ?
H21A C21 H21C 108(2) . . ?
H21B C21 H21C 107(2) . . ?
C26 O9 C27 121.10(18) . . ?
C36 O10 C32 113.81(16) . . ?
C33 O11 C37 109.02(16) . . ?
C37 O12 C34 108.18(16) . . ?
C40 O13 C35 106.14(16) . . ?
C36 O14 C40 109.69(17) . . ?
C22 N5 C24 113.7(2) . . ?
C23 N6 C22 111.2(2) . . ?
C23 N7 C24 113.5(2) . . ?
C24 N8 C25 118.16(19) . . ?
C24 N8 C31 122.24(19) . . ?
C25 N8 C31 119.11(19) . . ?
N5 C22 N6 128.6(2) . . ?
N5 C22 Cl3 115.76(19) . . ?
N6 C22 Cl3 115.66(18) . . ?
N7 C23 N6 128.9(2) . . ?
N7 C23 Cl4 115.73(18) . . ?
N6 C23 Cl4 115.41(18) . . ?
N8 C24 N7 119.2(2) . . ?
N8 C24 N5 116.72(19) . . ?
N7 C24 N5 124.1(2) . . ?
N8 C25 C26 111.75(19) . . ?
N8 C25 H25A 108.8(17) . . ?
C26 C25 H25A 108.6(17) . . ?
N8 C25 H25B 108.3(16) . . ?
C26 C25 H25B 107.9(16) . . ?
H25A C25 H25B 112(2) . . ?
O8 C26 O9 126.9(2) . . ?
O8 C26 C25 124.4(2) . . ?
O9 C26 C25 108.75(19) . . ?
O9 C27 C30 102.0(2) . . ?
O9 C27 C29 108.5(2) . . ?
C30 C27 C29 112.3(3) . . ?
O9 C27 C28 111.4(2) . . ?
C30 C27 C28 110.5(3) . . ?
C29 C27 C28 111.8(2) . . ?
C27 C28 H28A 112.5(17) . . ?
C27 C28 H28B 108(2) . . ?
H28A C28 H28B 110(3) . . ?
C27 C28 H28C 107.2(19) . . ?
H28A C28 H28C 109(3) . . ?
H28B C28 H28C 110(3) . . ?
C27 C29 H29A 108(2) . . ?
C27 C29 H29B 110.2(19) . . ?
H29A C29 H29B 105(3) . . ?
C27 C29 H29C 112.8(17) . . ?
H29A C29 H29C 114(3) . . ?
H29B C29 H29C 107(3) . . ?
C27 C30 H30A 110.2(19) . . ?
C27 C30 H30B 107(2) . . ?
H30A C30 H30B 108(3) . . ?
C27 C30 H30C 112(2) . . ?
H30A C30 H30C 113(3) . . ?
H30B C30 H30C 107(3) . . ?
N8 C31 C32 112.36(18) . . ?
N8 C31 H31A 105.9(14) . . ?
C32 C31 H31A 109.0(14) . . ?
N8 C31 H31B 108.5(14) . . ?
C32 C31 H31B 107.4(14) . . ?
H31A C31 H31B 113.7(19) . . ?
O10 C32 C33 109.34(17) . . ?
O10 C32 C31 106.98(17) . . ?
C33 C32 C31 112.43(17) . . ?
O10 C32 H32 108.3(14) . . ?
C33 C32 H32 109.9(14) . . ?
C31 C32 H32 109.8(14) . . ?
O11 C33 C32 109.35(17) . . ?
O11 C33 C34 104.64(17) . . ?
C32 C33 C34 111.98(17) . . ?
O11 C33 H33 110.9(14) . . ?
C32 C33 H33 108.2(14) . . ?
C34 C33 H33 111.7(14) . . ?
O12 C34 C35 106.31(18) . . ?
O12 C34 C33 104.26(18) . . ?
C35 C34 C33 115.04(19) . . ?
O12 C34 H34 111.0(15) . . ?
C35 C34 H34 106.7(14) . . ?
C33 C34 H34 113.3(14) . . ?
O13 C35 C34 108.99(18) . . ?
O13 C35 C36 104.00(17) . . ?
C34 C35 C36 114.98(19) . . ?
O13 C35 H35 113.0(15) . . ?
C34 C35 H35 105.6(14) . . ?
C36 C35 H35 110.4(14) . . ?
O10 C36 O14 109.47(17) . . ?
O10 C36 C35 114.45(18) . . ?
O14 C36 C35 103.90(18) . . ?
O10 C36 H36 104.1(13) . . ?
O14 C36 H36 110.3(13) . . ?
C35 C36 H36 114.7(13) . . ?
O12 C37 O11 105.08(17) . . ?
O12 C37 C38 108.6(2) . . ?
O11 C37 C38 108.5(2) . . ?
O12 C37 C39 110.4(2) . . ?
O11 C37 C39 110.3(2) . . ?
C38 C37 C39 113.6(2) . . ?
C37 C38 H38A 109(2) . . ?
C37 C38 H38B 110.8(18) . . ?
H38A C38 H38B 109(3) . . ?
C37 C38 H38C 111.2(18) . . ?
H38A C38 H38C 105(3) . . ?
H38B C38 H38C 112(3) . . ?
C37 C39 H39A 110.6(17) . . ?
C37 C39 H39B 109.3(17) . . ?
H39A C39 H39B 105(2) . . ?
C37 C39 H39C 107.4(17) . . ?
H39A C39 H39C 115(2) . . ?
H39B C39 H39C 110(2) . . ?
O13 C40 O14 104.30(16) . . ?
O13 C40 C41 108.59(19) . . ?
O14 C40 C41 109.59(19) . . ?
O13 C40 C42 111.49(19) . . ?
O14 C40 C42 109.9(2) . . ?
C41 C40 C42 112.7(2) . . ?
C40 C41 H41A 107.6(17) . . ?
C40 C41 H41B 108.6(17) . . ?
H41A C41 H41B 110(2) . . ?
C40 C41 H41C 111.2(15) . . ?
H41A C41 H41C 110(2) . . ?
H41B C41 H41C 109(2) . . ?
C40 C42 H42A 107.0(16) . . ?
C40 C42 H42B 108.5(17) . . ?
H42A C42 H42B 110(2) . . ?
C40 C42 H42C 112.9(17) . . ?
H42A C42 H42C 111(2) . . ?
H42B C42 H42C 107(2) . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_8_x2420fin
_database_code_depnum_ccdc_archive 'CCDC 1958032'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H23 B10 Cl N4 O2 S'
_chemical_formula_sum            'C11 H23 B10 Cl N4 O2 S'
_chemical_formula_weight         418.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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'
H H 0.0000 0.0000 '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                   7.1310(3)
_cell_length_b                   18.8979(6)
_cell_length_c                   16.5178(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.482(3)
_cell_angle_gamma                90
_cell_volume                     2181.41(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4549
_cell_measurement_theta_min      2.5100
_cell_measurement_theta_max      30.6250

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            25594
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         32.479
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7280
_reflns_number_gt                4827
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Carbaborane C-atoms were located with a displacement parameter and bond
 length analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.0373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7280
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.11782(6) 0.60905(2) 0.30133(3) 0.03608(12) Uani 1 1 d . . . . .
S1 S 0.48277(6) 0.74496(2) 0.44498(3) 0.02699(11) Uani 1 1 d . . . . .
O1 O 0.25081(17) 0.57578(6) 0.70648(7) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.54755(16) 0.53595(6) 0.76322(6) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.37730(18) 0.62206(6) 0.50556(8) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.19687(18) 0.66651(7) 0.37811(8) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.08592(18) 0.56502(7) 0.43966(8) 0.0221(3) Uani 1 1 d . . . . .
N4 N 0.2758(2) 0.51755(7) 0.55532(8) 0.0236(3) Uani 1 1 d . . . . .
C1 C 1.0215(2) 0.70205(9) 0.62839(11) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.7877(2) 0.76218(8) 0.70964(10) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.3425(2) 0.66961(8) 0.44509(9) 0.0203(3) Uani 1 1 d . . . . .
C4 C 0.0780(2) 0.61373(8) 0.38228(9) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.2479(2) 0.56964(8) 0.49990(9) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.4381(2) 0.51376(8) 0.62311(9) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.3972(2) 0.54609(8) 0.70198(9) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.5444(3) 0.56023(9) 0.84904(10) 0.0291(4) Uani 1 1 d . . . . .
C9 C 0.5186(4) 0.63981(10) 0.85060(13) 0.0390(5) Uani 1 1 d . . . . .
C10 C 0.3876(3) 0.52060(11) 0.88016(12) 0.0359(4) Uani 1 1 d . . . . .
C11 C 0.7419(3) 0.53900(13) 0.89556(13) 0.0417(5) Uani 1 1 d . . . . .
B1 B 1.0242(3) 0.75630(11) 0.70971(13) 0.0279(4) Uani 1 1 d . . . . .
B2 B 0.8704(3) 0.68079(10) 0.69227(12) 0.0235(4) Uani 1 1 d . . . . .
B3 B 1.0485(3) 0.79051(10) 0.61272(13) 0.0276(4) Uani 1 1 d . . . . .
B4 B 0.8910(3) 0.83095(10) 0.66833(12) 0.0258(4) Uani 1 1 d . . . . .
B5 B 0.8029(3) 0.66742(9) 0.58437(11) 0.0222(4) Uani 1 1 d . . . . .
B6 B 0.9129(3) 0.73581(10) 0.53562(12) 0.0249(4) Uani 1 1 d . . . . .
B7 B 0.8198(3) 0.81871(9) 0.55967(12) 0.0217(4) Uani 1 1 d . . . . .
B8 B 0.6550(3) 0.80215(9) 0.62502(11) 0.0214(4) Uani 1 1 d . . . . .
B9 B 0.6428(3) 0.70899(9) 0.64040(11) 0.0201(3) Uani 1 1 d . . . . .
B10 B 0.6675(2) 0.74266(9) 0.54256(11) 0.0195(3) Uani 1 1 d . . . . .
H1N4 H 0.183(2) 0.4896(9) 0.5530(10) 0.020(4) Uiso 1 1 d . . . . .
H1X H 1.134(3) 0.7561(9) 0.7651(12) 0.037(5) Uiso 1 1 d . . . . .
H2X H 0.899(2) 0.6411(9) 0.7394(10) 0.024(4) Uiso 1 1 d . . . . .
H3X H 1.180(3) 0.8105(9) 0.6035(11) 0.033(5) Uiso 1 1 d . . . . .
H4X H 0.915(2) 0.8800(9) 0.7015(11) 0.030(5) Uiso 1 1 d . . . . .
H5X H 0.796(2) 0.6137(8) 0.5595(11) 0.025(4) Uiso 1 1 d . . . . .
H6X H 0.962(2) 0.7240(9) 0.4811(11) 0.023(4) Uiso 1 1 d . . . . .
H7X H 0.799(2) 0.8617(9) 0.5165(11) 0.025(4) Uiso 1 1 d . . . . .
H8X H 0.536(2) 0.8350(9) 0.6297(11) 0.029(5) Uiso 1 1 d . . . . .
H9X H 0.518(2) 0.6864(8) 0.6574(10) 0.022(4) Uiso 1 1 d . . . . .
H1 H 1.126(3) 0.6725(10) 0.6300(11) 0.033(5) Uiso 1 1 d . . . . .
H2 H 0.752(3) 0.7710(9) 0.7593(12) 0.030(5) Uiso 1 1 d . . . . .
H6A H 0.545(2) 0.5375(9) 0.6081(10) 0.022(4) Uiso 1 1 d . . . . .
H6B H 0.470(2) 0.4632(10) 0.6337(11) 0.032(5) Uiso 1 1 d . . . . .
H9A H 0.618(3) 0.6633(11) 0.8230(13) 0.046(6) Uiso 1 1 d . . . . .
H9B H 0.390(3) 0.6547(10) 0.8250(12) 0.040(6) Uiso 1 1 d . . . . .
H9C H 0.537(3) 0.6539(12) 0.9104(14) 0.058(7) Uiso 1 1 d . . . . .
H10A H 0.260(3) 0.5360(10) 0.8502(13) 0.039(6) Uiso 1 1 d . . . . .
H10B H 0.401(3) 0.4687(12) 0.8757(13) 0.045(6) Uiso 1 1 d . . . . .
H10C H 0.397(3) 0.5321(10) 0.9363(13) 0.041(5) Uiso 1 1 d . . . . .
H11A H 0.841(3) 0.5643(10) 0.8722(12) 0.038(6) Uiso 1 1 d . . . . .
H11B H 0.758(3) 0.4860(11) 0.8959(12) 0.045(6) Uiso 1 1 d . . . . .
H11C H 0.758(3) 0.5530(11) 0.9544(15) 0.053(6) 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
Cl1 C4 1.7329(16) . ?
S1 C3 1.7405(15) . ?
S1 B10 1.8681(18) . ?
O1 C7 1.2005(18) . ?
O2 C7 1.3332(18) . ?
O2 C8 1.4945(19) . ?
N1 C3 1.3296(18) . ?
N1 C5 1.3442(19) . ?
N2 C4 1.3195(19) . ?
N2 C3 1.3595(19) . ?
N3 C4 1.3143(19) . ?
N3 C5 1.3692(19) . ?
N4 C5 1.3319(19) . ?
N4 C6 1.4433(19) . ?
N4 H1N4 0.841(17) . ?
C1 B1 1.687(3) . ?
C1 B6 1.698(3) . ?
C1 B2 1.699(3) . ?
C1 B3 1.708(3) . ?
C1 B5 1.713(3) . ?
C1 H1 0.925(18) . ?
C2 B1 1.690(3) . ?
C2 B2 1.692(2) . ?
C2 B8 1.701(2) . ?
C2 B4 1.702(2) . ?
C2 B9 1.708(2) . ?
C2 H2 0.921(18) . ?
C6 C7 1.519(2) . ?
C6 H6A 0.958(17) . ?
C6 H6B 0.989(18) . ?
C8 C9 1.516(3) . ?
C8 C10 1.518(3) . ?
C8 C11 1.518(3) . ?
C9 H9A 1.02(2) . ?
C9 H9B 0.97(2) . ?
C9 H9C 1.01(2) . ?
C10 H10A 0.99(2) . ?
C10 H10B 0.99(2) . ?
C10 H10C 0.94(2) . ?
C11 H11A 1.00(2) . ?
C11 H11B 1.01(2) . ?
C11 H11C 0.99(2) . ?
B1 B4 1.761(3) . ?
B1 B3 1.768(3) . ?
B1 B2 1.788(3) . ?
B1 H1X 1.078(19) . ?
B2 B9 1.761(3) . ?
B2 B5 1.769(3) . ?
B2 H2X 1.072(17) . ?
B3 B4 1.761(3) . ?
B3 B6 1.770(3) . ?
B3 B7 1.773(3) . ?
B3 H3X 1.049(18) . ?
B4 B8 1.778(3) . ?
B4 B7 1.780(3) . ?
B4 H4X 1.073(18) . ?
B5 B10 1.779(2) . ?
B5 B6 1.785(3) . ?
B5 B9 1.788(3) . ?
B5 H5X 1.093(16) . ?
B6 B7 1.777(3) . ?
B6 B10 1.781(3) . ?
B6 H6X 1.052(17) . ?
B7 B8 1.774(3) . ?
B7 B10 1.790(2) . ?
B7 H7X 1.072(17) . ?
B8 B10 1.782(2) . ?
B8 B9 1.783(2) . ?
B8 H8X 1.066(17) . ?
B9 B10 1.778(2) . ?
B9 H9X 1.072(16) . ?

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
C3 S1 B10 106.66(7) . . ?
C7 O2 C8 120.92(13) . . ?
C3 N1 C5 115.01(13) . . ?
C4 N2 C3 112.62(13) . . ?
C4 N3 C5 112.85(13) . . ?
C5 N4 C6 123.82(14) . . ?
C5 N4 H1N4 115.1(12) . . ?
C6 N4 H1N4 120.4(12) . . ?
B1 C1 B6 114.91(13) . . ?
B1 C1 B2 63.73(11) . . ?
B6 C1 B2 114.68(13) . . ?
B1 C1 B3 62.75(11) . . ?
B6 C1 B3 62.64(11) . . ?
B2 C1 B3 115.45(13) . . ?
B1 C1 B5 115.80(13) . . ?
B6 C1 B5 63.10(11) . . ?
B2 C1 B5 62.45(10) . . ?
B3 C1 B5 115.45(13) . . ?
B1 C1 H1 117.5(11) . . ?
B6 C1 H1 118.2(11) . . ?
B2 C1 H1 116.3(11) . . ?
B3 C1 H1 118.8(11) . . ?
B5 C1 H1 116.0(11) . . ?
B1 C2 B2 63.81(11) . . ?
B1 C2 B8 114.94(13) . . ?
B2 C2 B8 114.84(13) . . ?
B1 C2 B4 62.54(11) . . ?
B2 C2 B4 115.63(13) . . ?
B8 C2 B4 62.99(10) . . ?
B1 C2 B9 115.63(13) . . ?
B2 C2 B9 62.38(10) . . ?
B8 C2 B9 63.10(10) . . ?
B4 C2 B9 115.69(13) . . ?
B1 C2 H2 117.5(12) . . ?
B2 C2 H2 118.9(11) . . ?
B8 C2 H2 116.5(11) . . ?
B4 C2 H2 115.8(11) . . ?
B9 C2 H2 117.9(11) . . ?
N1 C3 N2 125.48(14) . . ?
N1 C3 S1 122.16(11) . . ?
N2 C3 S1 112.36(11) . . ?
N3 C4 N2 129.14(14) . . ?
N3 C4 Cl1 115.66(12) . . ?
N2 C4 Cl1 115.19(11) . . ?
N4 C5 N1 119.38(14) . . ?
N4 C5 N3 116.18(13) . . ?
N1 C5 N3 124.45(13) . . ?
N4 C6 C7 112.59(13) . . ?
N4 C6 H6A 109.4(10) . . ?
C7 C6 H6A 109.4(10) . . ?
N4 C6 H6B 107.8(10) . . ?
C7 C6 H6B 108.3(10) . . ?
H6A C6 H6B 109.3(14) . . ?
O1 C7 O2 126.73(15) . . ?
O1 C7 C6 123.98(14) . . ?
O2 C7 C6 109.29(13) . . ?
O2 C8 C9 110.21(13) . . ?
O2 C8 C10 108.73(14) . . ?
C9 C8 C10 112.57(17) . . ?
O2 C8 C11 102.20(15) . . ?
C9 C8 C11 110.90(17) . . ?
C10 C8 C11 111.72(16) . . ?
C8 C9 H9A 109.2(12) . . ?
C8 C9 H9B 112.8(12) . . ?
H9A C9 H9B 110.9(16) . . ?
C8 C9 H9C 106.7(13) . . ?
H9A C9 H9C 111.1(17) . . ?
H9B C9 H9C 106.1(17) . . ?
C8 C10 H10A 110.6(12) . . ?
C8 C10 H10B 112.0(12) . . ?
H10A C10 H10B 110.3(16) . . ?
C8 C10 H10C 107.8(12) . . ?
H10A C10 H10C 107.6(17) . . ?
H10B C10 H10C 108.3(17) . . ?
C8 C11 H11A 109.8(11) . . ?
C8 C11 H11B 110.9(12) . . ?
H11A C11 H11B 113.1(16) . . ?
C8 C11 H11C 109.7(13) . . ?
H11A C11 H11C 107.5(17) . . ?
H11B C11 H11C 105.6(17) . . ?
C1 B1 C2 100.73(13) . . ?
C1 B1 B4 104.95(14) . . ?
C2 B1 B4 59.06(11) . . ?
C1 B1 B3 59.22(11) . . ?
C2 B1 B3 104.66(13) . . ?
B4 B1 B3 59.86(11) . . ?
C1 B1 B2 58.48(11) . . ?
C2 B1 B2 58.15(10) . . ?
B4 B1 B2 108.10(13) . . ?
B3 B1 B2 108.26(14) . . ?
C1 B1 H1X 124.4(10) . . ?
C2 B1 H1X 123.7(10) . . ?
B4 B1 H1X 125.1(10) . . ?
B3 B1 H1X 125.8(10) . . ?
B2 B1 H1X 116.9(10) . . ?
C2 B2 C1 100.14(12) . . ?
C2 B2 B9 59.24(10) . . ?
C1 B2 B9 105.28(13) . . ?
C2 B2 B5 105.46(13) . . ?
C1 B2 B5 59.16(10) . . ?
B9 B2 B5 60.88(10) . . ?
C2 B2 B1 58.04(11) . . ?
C1 B2 B1 57.79(11) . . ?
B9 B2 B1 108.27(13) . . ?
B5 B2 B1 108.16(13) . . ?
C2 B2 H2X 122.3(9) . . ?
C1 B2 H2X 124.5(9) . . ?
B9 B2 H2X 125.9(9) . . ?
B5 B2 H2X 127.3(9) . . ?
B1 B2 H2X 114.9(9) . . ?
C1 B3 B4 104.07(13) . . ?
C1 B3 B1 58.03(11) . . ?
B4 B3 B1 59.88(11) . . ?
C1 B3 B6 58.39(11) . . ?
B4 B3 B6 108.37(13) . . ?
B1 B3 B6 107.49(14) . . ?
C1 B3 B7 104.41(13) . . ?
B4 B3 B7 60.51(11) . . ?
B1 B3 B7 108.15(14) . . ?
B6 B3 B7 60.21(10) . . ?
C1 B3 H3X 120.3(10) . . ?
B4 B3 H3X 126.9(10) . . ?
B1 B3 H3X 121.0(10) . . ?
B6 B3 H3X 118.7(10) . . ?
B7 B3 H3X 125.5(10) . . ?
C2 B4 B3 104.46(13) . . ?
C2 B4 B1 58.39(11) . . ?
B3 B4 B1 60.26(11) . . ?
C2 B4 B8 58.47(10) . . ?
B3 B4 B8 107.95(13) . . ?
B1 B4 B8 107.77(13) . . ?
C2 B4 B7 104.21(12) . . ?
B3 B4 B7 60.09(11) . . ?
B1 B4 B7 108.11(14) . . ?
B8 B4 B7 59.82(10) . . ?
C2 B4 H4X 119.6(10) . . ?
B3 B4 H4X 125.9(9) . . ?
B1 B4 H4X 118.3(10) . . ?
B8 B4 H4X 120.9(9) . . ?
B7 B4 H4X 127.7(10) . . ?
C1 B5 B2 58.39(10) . . ?
C1 B5 B10 103.72(12) . . ?
B2 B5 B10 107.14(13) . . ?
C1 B5 B6 58.02(10) . . ?
B2 B5 B6 107.16(13) . . ?
B10 B5 B6 59.97(10) . . ?
C1 B5 B9 103.50(12) . . ?
B2 B5 B9 59.32(10) . . ?
B10 B5 B9 59.79(10) . . ?
B6 B5 B9 107.38(12) . . ?
C1 B5 H5X 119.0(9) . . ?
B2 B5 H5X 119.6(9) . . ?
B10 B5 H5X 128.0(9) . . ?
B6 B5 H5X 119.7(9) . . ?
B9 B5 H5X 128.0(9) . . ?
C1 B6 B3 58.97(11) . . ?
C1 B6 B7 104.67(13) . . ?
B3 B6 B7 59.96(11) . . ?
C1 B6 B10 104.28(12) . . ?
B3 B6 B10 108.31(13) . . ?
B7 B6 B10 60.38(10) . . ?
C1 B6 B5 58.88(10) . . ?
B3 B6 B5 108.92(13) . . ?
B7 B6 B5 108.66(13) . . ?
B10 B6 B5 59.85(10) . . ?
C1 B6 H6X 121.6(9) . . ?
B3 B6 H6X 120.9(9) . . ?
B7 B6 H6X 125.4(9) . . ?
B10 B6 H6X 124.5(9) . . ?
B5 B6 H6X 118.9(9) . . ?
B3 B7 B8 107.56(13) . . ?
B3 B7 B6 59.83(11) . . ?
B8 B7 B6 107.63(12) . . ?
B3 B7 B4 59.40(11) . . ?
B8 B7 B4 60.02(10) . . ?
B6 B7 B4 107.18(13) . . ?
B3 B7 B10 107.83(13) . . ?
B8 B7 B10 60.00(10) . . ?
B6 B7 B10 59.92(10) . . ?
B4 B7 B10 107.82(12) . . ?
B3 B7 H7X 123.4(9) . . ?
B8 B7 H7X 121.1(9) . . ?
B6 B7 H7X 121.9(9) . . ?
B4 B7 H7X 123.1(9) . . ?
B10 B7 H7X 120.3(9) . . ?
C2 B8 B7 104.52(12) . . ?
C2 B8 B4 58.54(10) . . ?
B7 B8 B4 60.16(10) . . ?
C2 B8 B10 104.10(12) . . ?
B7 B8 B10 60.42(10) . . ?
B4 B8 B10 108.25(12) . . ?
C2 B8 B9 58.64(10) . . ?
B7 B8 B9 108.53(12) . . ?
B4 B8 B9 108.30(13) . . ?
B10 B8 B9 59.82(10) . . ?
C2 B8 H8X 121.3(9) . . ?
B7 B8 H8X 125.1(9) . . ?
B4 B8 H8X 119.7(9) . . ?
B10 B8 H8X 125.7(9) . . ?
B9 B8 H8X 120.1(9) . . ?
C2 B9 B2 58.38(10) . . ?
C2 B9 B10 103.99(12) . . ?
B2 B9 B10 107.57(12) . . ?
C2 B9 B8 58.27(10) . . ?
B2 B9 B8 107.55(12) . . ?
B10 B9 B8 60.05(10) . . ?
C2 B9 B5 103.97(12) . . ?
B2 B9 B5 59.80(10) . . ?
B10 B9 B5 59.84(10) . . ?
B8 B9 B5 107.79(12) . . ?
C2 B9 H9X 118.8(9) . . ?
B2 B9 H9X 119.0(9) . . ?
B10 B9 H9X 128.1(9) . . ?
B8 B9 H9X 119.8(9) . . ?
B5 B9 H9X 127.5(9) . . ?
B9 B10 B5 60.37(10) . . ?
B9 B10 B6 108.00(12) . . ?
B5 B10 B6 60.18(10) . . ?
B9 B10 B8 60.12(10) . . ?
B5 B10 B8 108.26(12) . . ?
B6 B10 B8 107.12(12) . . ?
B9 B10 B7 108.10(12) . . ?
B5 B10 B7 108.37(12) . . ?
B6 B10 B7 59.70(10) . . ?
B8 B10 B7 59.58(10) . . ?
B9 B10 S1 127.73(11) . . ?
B5 B10 S1 126.06(11) . . ?
B6 B10 S1 118.65(11) . . ?
B8 B10 S1 120.71(11) . . ?
B7 B10 S1 114.77(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H1N4 N3 0.841(17) 2.203(18) 3.0297(19) 167.7(16) 3_566 yes

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_SP2_x2557fin
_database_code_depnum_ccdc_archive 'CCDC 1958037'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H34 B20 N4 S2'
_chemical_formula_sum            'C12 H34 B20 N4 S2'
_chemical_formula_weight         514.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
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'
H H 0.0000 0.0000 '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                   6.7240(2)
_cell_length_b                   19.0579(5)
_cell_length_c                   21.7211(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.581(2)
_cell_angle_gamma                90
_cell_volume                     2752.30(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5050
_cell_measurement_theta_min      2.1220
_cell_measurement_theta_max      28.8890

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            28590
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         30.346
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7407
_reflns_number_gt                5096
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Carbaborane C-atoms identified by bond length and displacement parameter
analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+4.1684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7407
_refine_ls_number_parameters     479
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.71994(11) 0.43845(4) 0.25655(3) 0.02266(16) Uani 1 1 d . . . . .
S2 S 0.56209(10) 0.66096(4) 0.38255(3) 0.02148(16) Uani 1 1 d . . . . .
N1 N 0.4496(3) 0.52897(11) 0.21444(10) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.6334(3) 0.55768(12) 0.31353(10) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.3631(3) 0.63214(11) 0.26851(10) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.1877(4) 0.60079(12) 0.17235(10) 0.0224(5) Uani 1 1 d . . . . .
C1 C 1.0763(4) 0.40605(15) 0.44824(13) 0.0216(6) Uani 1 1 d . . . . .
C2 C 1.3215(4) 0.44559(15) 0.37275(12) 0.0204(6) Uani 1 1 d . . . . .
C3 C 0.5906(4) 0.51752(14) 0.26275(12) 0.0180(5) Uani 1 1 d . . . . .
C4 C 0.5108(4) 0.61323(13) 0.31262(12) 0.0166(5) Uani 1 1 d . . . . .
C5 C 0.3362(4) 0.58710(14) 0.21902(12) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.1526(5) 0.55407(15) 0.11804(13) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.2675(6) 0.58012(18) 0.06713(15) 0.0368(8) Uani 1 1 d D . . . .
C8 C -0.0714(5) 0.54377(18) 0.09548(16) 0.0339(7) Uani 1 1 d . . . . .
C9 C 0.0797(5) 0.66792(16) 0.17084(14) 0.0270(6) Uani 1 1 d . . . . .
C10 C -0.1072(5) 0.6665(2) 0.20223(16) 0.0386(8) Uani 1 1 d D . . . .
C11 C 0.1661(4) 0.85328(14) 0.35999(13) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.0001(4) 0.76108(14) 0.42463(13) 0.0209(6) Uani 1 1 d . . . . .
B1 B 1.3171(5) 0.39441(18) 0.43594(16) 0.0239(7) Uani 1 1 d . . . . .
B2 B 1.1990(5) 0.47876(18) 0.42883(15) 0.0240(7) Uani 1 1 d . . . . .
B3 B 1.1299(5) 0.33053(18) 0.41215(15) 0.0238(7) Uani 1 1 d . . . . .
B4 B 1.2969(5) 0.35765(17) 0.36047(15) 0.0215(6) Uani 1 1 d . . . . .
B5 B 0.9403(5) 0.46732(18) 0.40130(15) 0.0232(7) Uani 1 1 d . . . . .
B6 B 0.8984(5) 0.37527(18) 0.39063(15) 0.0227(7) Uani 1 1 d . . . . .
B7 B 1.0369(5) 0.34563(17) 0.33231(15) 0.0212(6) Uani 1 1 d . . . . .
B8 B 1.1687(5) 0.41883(17) 0.30766(15) 0.0207(6) Uani 1 1 d . . . . .
B9 B 1.1083(5) 0.49358(17) 0.34972(14) 0.0211(6) Uani 1 1 d . . . . .
B10 B 0.9204(5) 0.43016(16) 0.32548(14) 0.0189(6) Uani 1 1 d . . . . .
B11 B 0.0248(5) 0.84928(17) 0.41796(15) 0.0223(7) Uani 1 1 d . . . . .
B12 B -0.0220(5) 0.79305(17) 0.35092(15) 0.0209(6) Uani 1 1 d . . . . .
B13 B 0.2854(5) 0.86445(17) 0.43421(15) 0.0207(6) Uani 1 1 d . . . . .
B14 B 0.1733(5) 0.80218(17) 0.47826(15) 0.0228(7) Uani 1 1 d . . . . .
B15 B 0.2118(5) 0.77500(16) 0.32549(14) 0.0193(6) Uani 1 1 d . . . . .
B16 B 0.4008(5) 0.81907(16) 0.37694(15) 0.0205(6) Uani 1 1 d . . . . .
B17 B 0.4076(5) 0.78283(16) 0.45258(14) 0.0198(6) Uani 1 1 d . . . . .
B18 B 0.2180(5) 0.71773(17) 0.44825(14) 0.0205(6) Uani 1 1 d . . . . .
B19 B 0.0969(5) 0.71197(16) 0.36992(14) 0.0183(6) Uani 1 1 d . . . . .
B20 B 0.3610(4) 0.72737(16) 0.38604(14) 0.0182(6) Uani 1 1 d . . . . .
H1X H 1.449(5) 0.3880(17) 0.4746(15) 0.042(10) Uiso 1 1 d . . . . .
H2X H 1.257(4) 0.5173(14) 0.4637(13) 0.019(7) Uiso 1 1 d . . . . .
H3X H 1.136(4) 0.2839(15) 0.4346(13) 0.020(7) Uiso 1 1 d . . . . .
H4X H 1.418(5) 0.3296(15) 0.3496(13) 0.026(8) Uiso 1 1 d . . . . .
H5X H 0.832(5) 0.4998(16) 0.4199(14) 0.033(9) Uiso 1 1 d . . . . .
H6X H 0.757(5) 0.3536(15) 0.4013(14) 0.029(8) Uiso 1 1 d . . . . .
H7X H 0.982(4) 0.3050(15) 0.3012(13) 0.021(8) Uiso 1 1 d . . . . .
H8X H 1.223(4) 0.4266(14) 0.2650(13) 0.023(8) Uiso 1 1 d . . . . .
H9X H 1.114(4) 0.5454(15) 0.3306(12) 0.019(7) Uiso 1 1 d . . . . .
H11X H -0.081(4) 0.8850(15) 0.4235(13) 0.021(8) Uiso 1 1 d . . . . .
H12X H -0.162(4) 0.7979(15) 0.3250(13) 0.023(8) Uiso 1 1 d . . . . .
H13X H 0.341(4) 0.9151(15) 0.4512(13) 0.023(8) Uiso 1 1 d . . . . .
H14X H 0.149(4) 0.8069(13) 0.5251(12) 0.012(7) Uiso 1 1 d . . . . .
H15X H 0.214(4) 0.7760(14) 0.2754(13) 0.018(7) Uiso 1 1 d . . . . .
H16X H 0.527(4) 0.8422(15) 0.3592(13) 0.024(8) Uiso 1 1 d . . . . .
H17X H 0.549(5) 0.7778(15) 0.4851(13) 0.027(8) Uiso 1 1 d . . . . .
H18X H 0.215(4) 0.6721(15) 0.4767(13) 0.021(7) Uiso 1 1 d . . . . .
H19X H 0.030(5) 0.6684(17) 0.3537(14) 0.034(9) Uiso 1 1 d . . . . .
H1 H 1.047(5) 0.4072(17) 0.4879(16) 0.041(10) Uiso 1 1 d . . . . .
H2 H 1.439(5) 0.4665(16) 0.3716(14) 0.028(8) Uiso 1 1 d . . . . .
H6 H 0.202(4) 0.5094(13) 0.1321(11) 0.006(6) Uiso 1 1 d . . . . .
H7A H 0.415(3) 0.5807(14) 0.0823(15) 0.046(10) Uiso 1 1 d D . . . .
H7B H 0.229(4) 0.6273(12) 0.0494(13) 0.045(10) Uiso 1 1 d D . . . .
H7C H 0.243(4) 0.5464(14) 0.0321(12) 0.049(11) Uiso 1 1 d D . . . .
H8A H -0.141(5) 0.5900(17) 0.0807(14) 0.030(8) Uiso 1 1 d . . . . .
H8B H -0.139(5) 0.5232(18) 0.1339(17) 0.051(11) Uiso 1 1 d . . . . .
H8C H -0.077(5) 0.5084(18) 0.0578(16) 0.044(10) Uiso 1 1 d . . . . .
H9A H 0.172(4) 0.7026(15) 0.1898(13) 0.020(8) Uiso 1 1 d . . . . .
H9B H 0.040(4) 0.6805(15) 0.1263(14) 0.023(8) Uiso 1 1 d . . . . .
H10A H -0.059(5) 0.6499(15) 0.2469(11) 0.060(12) Uiso 1 1 d D . . . .
H10B H -0.216(4) 0.6315(13) 0.1817(13) 0.045(10) Uiso 1 1 d D . . . .
H10C H -0.168(5) 0.7158(13) 0.2011(15) 0.076(14) Uiso 1 1 d D . . . .
H11 H 0.151(4) 0.8952(15) 0.3327(13) 0.024(8) Uiso 1 1 d . . . . .
H12 H -0.125(5) 0.7455(15) 0.4386(13) 0.023(8) 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
S1 C3 1.755(3) . ?
S1 B10 1.866(3) . ?
S2 C4 1.760(3) . ?
S2 B20 1.862(3) . ?
N1 C3 1.323(3) . ?
N1 C5 1.357(3) . ?
N2 C3 1.338(3) . ?
N2 C4 1.340(3) . ?
N3 C4 1.323(3) . ?
N3 C5 1.366(3) . ?
N4 C5 1.338(3) . ?
N4 C6 1.469(3) . ?
N4 C9 1.469(4) . ?
C1 B1 1.694(4) . ?
C1 B2 1.698(4) . ?
C1 B6 1.701(4) . ?
C1 B3 1.703(4) . ?
C1 B5 1.721(4) . ?
C1 H1 0.91(3) . ?
C2 B1 1.688(4) . ?
C2 B2 1.691(4) . ?
C2 B8 1.697(4) . ?
C2 B4 1.701(4) . ?
C2 B9 1.711(4) . ?
C2 H2 0.89(3) . ?
C6 C7 1.523(5) . ?
C6 C8 1.525(4) . ?
C6 H6 0.95(3) . ?
C7 H7A 1.00(2) . ?
C7 H7B 1.00(2) . ?
C7 H7C 0.99(2) . ?
C8 H8A 1.03(3) . ?
C8 H8B 1.08(4) . ?
C8 H8C 1.06(3) . ?
C9 C10 1.517(5) . ?
C9 H9A 0.96(3) . ?
C9 H9B 0.99(3) . ?
C10 H10A 1.03(2) . ?
C10 H10B 1.04(2) . ?
C10 H10C 1.02(2) . ?
C11 B11 1.689(4) . ?
C11 B16 1.696(4) . ?
C11 B12 1.698(4) . ?
C11 B13 1.703(4) . ?
C11 B15 1.718(4) . ?
C11 H11 0.99(3) . ?
C12 B18 1.694(4) . ?
C12 B11 1.698(4) . ?
C12 B12 1.699(4) . ?
C12 B14 1.709(4) . ?
C12 B19 1.716(4) . ?
C12 H12 0.98(3) . ?
B1 B4 1.769(5) . ?
B1 B3 1.772(5) . ?
B1 B2 1.789(5) . ?
B1 H1X 1.14(3) . ?
B2 B9 1.758(4) . ?
B2 B5 1.767(5) . ?
B2 H2X 1.08(3) . ?
B3 B6 1.775(5) . ?
B3 B7 1.777(5) . ?
B3 B4 1.779(5) . ?
B3 H3X 1.01(3) . ?
B4 B8 1.767(4) . ?
B4 B7 1.779(4) . ?
B4 H4X 1.03(3) . ?
B5 B9 1.778(5) . ?
B5 B10 1.779(4) . ?
B5 B6 1.786(5) . ?
B5 H5X 1.08(3) . ?
B6 B7 1.773(5) . ?
B6 B10 1.784(4) . ?
B6 H6X 1.09(3) . ?
B7 B8 1.777(4) . ?
B7 B10 1.788(4) . ?
B7 H7X 1.06(3) . ?
B8 B9 1.772(4) . ?
B8 B10 1.782(4) . ?
B8 H8X 1.05(3) . ?
B9 B10 1.771(4) . ?
B9 H9X 1.07(3) . ?
B11 B13 1.759(5) . ?
B11 B14 1.769(5) . ?
B11 B12 1.798(5) . ?
B11 H11X 1.00(3) . ?
B12 B19 1.760(4) . ?
B12 B15 1.776(4) . ?
B12 H12X 1.03(3) . ?
B13 B14 1.763(4) . ?
B13 B17 1.777(4) . ?
B13 B16 1.785(4) . ?
B13 H13X 1.08(3) . ?
B14 B18 1.779(5) . ?
B14 B17 1.786(5) . ?
B14 H14X 1.06(3) . ?
B15 B16 1.774(4) . ?
B15 B20 1.780(4) . ?
B15 B19 1.787(4) . ?
B15 H15X 1.09(3) . ?
B16 B17 1.777(4) . ?
B16 B20 1.783(4) . ?
B16 H16X 1.08(3) . ?
B17 B18 1.771(4) . ?
B17 B20 1.780(4) . ?
B17 H17X 1.10(3) . ?
B18 B19 1.777(4) . ?
B18 B20 1.781(4) . ?
B18 H18X 1.07(3) . ?
B19 B20 1.782(4) . ?
B19 H19X 0.98(3) . ?

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
C3 S1 B10 108.54(13) . . ?
C4 S2 B20 109.67(13) . . ?
C3 N1 C5 114.9(2) . . ?
C3 N2 C4 112.5(2) . . ?
C4 N3 C5 113.3(2) . . ?
C5 N4 C6 120.2(2) . . ?
C5 N4 C9 119.8(2) . . ?
C6 N4 C9 119.4(2) . . ?
B1 C1 B2 63.66(19) . . ?
B1 C1 B6 115.0(2) . . ?
B2 C1 B6 114.4(2) . . ?
B1 C1 B3 62.87(19) . . ?
B2 C1 B3 115.6(2) . . ?
B6 C1 B3 62.87(18) . . ?
B1 C1 B5 115.6(2) . . ?
B2 C1 B5 62.24(19) . . ?
B6 C1 B5 62.93(19) . . ?
B3 C1 B5 115.5(2) . . ?
B1 C1 H1 120(2) . . ?
B2 C1 H1 113(2) . . ?
B6 C1 H1 118(2) . . ?
B3 C1 H1 123(2) . . ?
B5 C1 H1 112(2) . . ?
B1 C2 B2 63.95(19) . . ?
B1 C2 B8 115.0(2) . . ?
B2 C2 B8 114.4(2) . . ?
B1 C2 B4 62.94(19) . . ?
B2 C2 B4 115.8(2) . . ?
B8 C2 B4 62.67(18) . . ?
B1 C2 B9 115.5(2) . . ?
B2 C2 B9 62.23(18) . . ?
B8 C2 B9 62.65(18) . . ?
B4 C2 B9 115.1(2) . . ?
B1 C2 H2 114(2) . . ?
B2 C2 H2 112.6(19) . . ?
B8 C2 H2 123(2) . . ?
B4 C2 H2 120(2) . . ?
B9 C2 H2 118(2) . . ?
N1 C3 N2 126.9(2) . . ?
N1 C3 S1 112.66(19) . . ?
N2 C3 S1 120.4(2) . . ?
N3 C4 N2 128.3(2) . . ?
N3 C4 S2 120.90(19) . . ?
N2 C4 S2 110.77(19) . . ?
N4 C5 N1 117.9(2) . . ?
N4 C5 N3 118.0(2) . . ?
N1 C5 N3 124.1(2) . . ?
N4 C6 C7 110.3(2) . . ?
N4 C6 C8 111.6(2) . . ?
C7 C6 C8 113.1(3) . . ?
N4 C6 H6 106.2(15) . . ?
C7 C6 H6 109.5(15) . . ?
C8 C6 H6 105.7(16) . . ?
C6 C7 H7A 110(2) . . ?
C6 C7 H7B 116.3(19) . . ?
H7A C7 H7B 107.8(18) . . ?
C6 C7 H7C 108(2) . . ?
H7A C7 H7C 107.5(18) . . ?
H7B C7 H7C 106.6(18) . . ?
C6 C8 H8A 111.9(18) . . ?
C6 C8 H8B 108(2) . . ?
H8A C8 H8B 109(3) . . ?
C6 C8 H8C 104.5(19) . . ?
H8A C8 H8C 110(3) . . ?
H8B C8 H8C 113(3) . . ?
N4 C9 C10 114.5(3) . . ?
N4 C9 H9A 107.7(17) . . ?
C10 C9 H9A 110.3(17) . . ?
N4 C9 H9B 107.0(16) . . ?
C10 C9 H9B 108.8(17) . . ?
H9A C9 H9B 108(2) . . ?
C9 C10 H10A 105(2) . . ?
C9 C10 H10B 113.4(19) . . ?
H10A C10 H10B 108.0(17) . . ?
C9 C10 H10C 109(2) . . ?
H10A C10 H10C 112.1(18) . . ?
H10B C10 H10C 108.8(18) . . ?
B11 C11 B16 115.4(2) . . ?
B11 C11 B12 64.12(18) . . ?
B16 C11 B12 114.7(2) . . ?
B11 C11 B13 62.46(18) . . ?
B16 C11 B13 63.35(18) . . ?
B12 C11 B13 115.6(2) . . ?
B11 C11 B15 116.3(2) . . ?
B16 C11 B15 62.60(17) . . ?
B12 C11 B15 62.66(18) . . ?
B13 C11 B15 115.6(2) . . ?
B11 C11 H11 117.7(17) . . ?
B16 C11 H11 116.6(17) . . ?
B12 C11 H11 117.9(18) . . ?
B13 C11 H11 117.2(17) . . ?
B15 C11 H11 116.6(17) . . ?
B18 C12 B11 114.7(2) . . ?
B18 C12 B12 114.2(2) . . ?
B11 C12 B12 63.92(18) . . ?
B18 C12 B14 63.03(18) . . ?
B11 C12 B14 62.54(19) . . ?
B12 C12 B14 115.6(2) . . ?
B18 C12 B19 62.81(17) . . ?
B11 C12 B19 115.4(2) . . ?
B12 C12 B19 62.07(17) . . ?
B14 C12 B19 115.6(2) . . ?
B18 C12 H12 120.1(17) . . ?
B11 C12 H12 115.1(17) . . ?
B12 C12 H12 116.2(17) . . ?
B14 C12 H12 117.1(17) . . ?
B19 C12 H12 118.7(17) . . ?
C2 B1 C1 100.7(2) . . ?
C2 B1 B4 58.90(18) . . ?
C1 B1 B4 104.8(2) . . ?
C2 B1 B3 104.9(2) . . ?
C1 B1 B3 58.80(18) . . ?
B4 B1 B3 60.32(19) . . ?
C2 B1 B2 58.12(17) . . ?
C1 B1 B2 58.27(18) . . ?
B4 B1 B2 107.7(2) . . ?
B3 B1 B2 107.8(2) . . ?
C2 B1 H1X 123.9(17) . . ?
C1 B1 H1X 123.9(17) . . ?
B4 B1 H1X 125.9(17) . . ?
B3 B1 H1X 125.8(17) . . ?
B2 B1 H1X 116.7(17) . . ?
C2 B2 C1 100.4(2) . . ?
C2 B2 B9 59.43(18) . . ?
C1 B2 B9 105.3(2) . . ?
C2 B2 B5 105.7(2) . . ?
C1 B2 B5 59.51(18) . . ?
B9 B2 B5 60.56(18) . . ?
C2 B2 B1 57.93(18) . . ?
C1 B2 B1 58.07(18) . . ?
B9 B2 B1 108.3(2) . . ?
B5 B2 B1 108.7(2) . . ?
C2 B2 H2X 126.4(15) . . ?
C1 B2 H2X 121.1(14) . . ?
B9 B2 H2X 127.5(15) . . ?
B5 B2 H2X 123.5(15) . . ?
B1 B2 H2X 116.1(15) . . ?
C1 B3 B1 58.33(18) . . ?
C1 B3 B6 58.52(18) . . ?
B1 B3 B6 107.7(2) . . ?
C1 B3 B7 104.2(2) . . ?
B1 B3 B7 107.7(2) . . ?
B6 B3 B7 59.89(18) . . ?
C1 B3 B4 104.0(2) . . ?
B1 B3 B4 59.76(18) . . ?
B6 B3 B4 107.8(2) . . ?
B7 B3 B4 60.03(18) . . ?
C1 B3 H3X 121.1(16) . . ?
B1 B3 H3X 119.2(16) . . ?
B6 B3 H3X 121.3(16) . . ?
B7 B3 H3X 126.5(16) . . ?
B4 B3 H3X 125.1(16) . . ?
C2 B4 B8 58.56(17) . . ?
C2 B4 B1 58.16(17) . . ?
B8 B4 B1 107.6(2) . . ?
C2 B4 B7 104.4(2) . . ?
B8 B4 B7 60.16(18) . . ?
B1 B4 B7 107.8(2) . . ?
C2 B4 B3 104.1(2) . . ?
B8 B4 B3 107.9(2) . . ?
B1 B4 B3 59.91(18) . . ?
B7 B4 B3 59.92(18) . . ?
C2 B4 H4X 118.9(16) . . ?
B8 B4 H4X 121.2(16) . . ?
B1 B4 H4X 117.6(17) . . ?
B7 B4 H4X 128.7(17) . . ?
B3 B4 H4X 126.2(16) . . ?
C1 B5 B2 58.25(18) . . ?
C1 B5 B9 103.5(2) . . ?
B2 B5 B9 59.47(18) . . ?
C1 B5 B10 103.8(2) . . ?
B2 B5 B10 107.2(2) . . ?
B9 B5 B10 59.71(17) . . ?
C1 B5 B6 58.00(18) . . ?
B2 B5 B6 107.1(2) . . ?
B9 B5 B6 107.3(2) . . ?
B10 B5 B6 60.03(18) . . ?
C1 B5 H5X 119.7(16) . . ?
B2 B5 H5X 119.1(17) . . ?
B9 B5 H5X 127.0(16) . . ?
B10 B5 H5X 127.9(17) . . ?
B6 B5 H5X 120.7(17) . . ?
C1 B6 B7 104.4(2) . . ?
C1 B6 B3 58.62(18) . . ?
B7 B6 B3 60.10(18) . . ?
C1 B6 B10 104.4(2) . . ?
B7 B6 B10 60.35(17) . . ?
B3 B6 B10 108.5(2) . . ?
C1 B6 B5 59.07(18) . . ?
B7 B6 B5 108.4(2) . . ?
B3 B6 B5 108.8(2) . . ?
B10 B6 B5 59.79(18) . . ?
C1 B6 H6X 120.8(16) . . ?
B7 B6 H6X 126.7(16) . . ?
B3 B6 H6X 121.2(16) . . ?
B10 B6 H6X 124.7(16) . . ?
B5 B6 H6X 118.0(16) . . ?
B6 B7 B3 60.01(18) . . ?
B6 B7 B8 107.7(2) . . ?
B3 B7 B8 107.6(2) . . ?
B6 B7 B4 107.9(2) . . ?
B3 B7 B4 60.05(18) . . ?
B8 B7 B4 59.60(18) . . ?
B6 B7 B10 60.12(18) . . ?
B3 B7 B10 108.2(2) . . ?
B8 B7 B10 59.97(17) . . ?
B4 B7 B10 108.0(2) . . ?
B6 B7 H7X 121.2(15) . . ?
B3 B7 H7X 122.9(15) . . ?
B8 B7 H7X 121.7(15) . . ?
B4 B7 H7X 123.1(16) . . ?
B10 B7 H7X 119.9(16) . . ?
C2 B8 B4 58.77(17) . . ?
C2 B8 B9 59.05(17) . . ?
B4 B8 B9 108.8(2) . . ?
C2 B8 B7 104.6(2) . . ?
B4 B8 B7 60.24(18) . . ?
B9 B8 B7 108.2(2) . . ?
C2 B8 B10 104.6(2) . . ?
B4 B8 B10 108.7(2) . . ?
B9 B8 B10 59.77(17) . . ?
B7 B8 B10 60.30(17) . . ?
C2 B8 H8X 116.5(16) . . ?
B4 B8 H8X 117.7(16) . . ?
B9 B8 H8X 118.4(15) . . ?
B7 B8 H8X 128.8(16) . . ?
B10 B8 H8X 129.0(16) . . ?
C2 B9 B2 58.34(17) . . ?
C2 B9 B10 104.6(2) . . ?
B2 B9 B10 108.0(2) . . ?
C2 B9 B8 58.30(17) . . ?
B2 B9 B8 107.6(2) . . ?
B10 B9 B8 60.40(17) . . ?
C2 B9 B5 104.4(2) . . ?
B2 B9 B5 59.96(18) . . ?
B10 B9 B5 60.19(18) . . ?
B8 B9 B5 108.3(2) . . ?
C2 B9 H9X 122.0(15) . . ?
B2 B9 H9X 119.9(15) . . ?
B10 B9 H9X 125.2(15) . . ?
B8 B9 H9X 121.2(14) . . ?
B5 B9 H9X 124.3(14) . . ?
B9 B10 B5 60.10(18) . . ?
B9 B10 B8 59.83(17) . . ?
B5 B10 B8 107.8(2) . . ?
B9 B10 B6 107.7(2) . . ?
B5 B10 B6 60.18(18) . . ?
B8 B10 B6 107.0(2) . . ?
B9 B10 B7 107.8(2) . . ?
B5 B10 B7 108.1(2) . . ?
B8 B10 B7 59.72(17) . . ?
B6 B10 B7 59.53(18) . . ?
B9 B10 S1 125.4(2) . . ?
B5 B10 S1 130.9(2) . . ?
B8 B10 S1 115.08(19) . . ?
B6 B10 S1 123.4(2) . . ?
B7 B10 S1 113.45(19) . . ?
C11 B11 C12 100.5(2) . . ?
C11 B11 B13 59.17(17) . . ?
C12 B11 B13 104.7(2) . . ?
C11 B11 B14 104.9(2) . . ?
C12 B11 B14 59.06(18) . . ?
B13 B11 B14 59.96(18) . . ?
C11 B11 B12 58.19(17) . . ?
C12 B11 B12 58.08(17) . . ?
B13 B11 B12 108.0(2) . . ?
B14 B11 B12 108.0(2) . . ?
C11 B11 H11X 123.0(16) . . ?
C12 B11 H11X 125.6(16) . . ?
B13 B11 H11X 124.4(17) . . ?
B14 B11 H11X 126.0(16) . . ?
B12 B11 H11X 117.3(17) . . ?
C11 B12 C12 100.0(2) . . ?
C11 B12 B19 105.2(2) . . ?
C12 B12 B19 59.43(17) . . ?
C11 B12 B15 59.21(17) . . ?
C12 B12 B15 105.5(2) . . ?
B19 B12 B15 60.70(17) . . ?
C11 B12 B11 57.69(17) . . ?
C12 B12 B11 58.00(17) . . ?
B19 B12 B11 108.3(2) . . ?
B15 B12 B11 108.1(2) . . ?
C11 B12 H12X 127.6(16) . . ?
C12 B12 H12X 119.5(16) . . ?
B19 B12 H12X 123.7(16) . . ?
B15 B12 H12X 129.1(16) . . ?
B11 B12 H12X 115.1(16) . . ?
C11 B13 B11 58.36(17) . . ?
C11 B13 B14 104.5(2) . . ?
B11 B13 B14 60.29(18) . . ?
C11 B13 B17 103.9(2) . . ?
B11 B13 B17 108.3(2) . . ?
B14 B13 B17 60.62(18) . . ?
C11 B13 B16 58.14(17) . . ?
B11 B13 B16 107.7(2) . . ?
B14 B13 B16 108.5(2) . . ?
B17 B13 B16 59.85(17) . . ?
C11 B13 H13X 121.7(15) . . ?
B11 B13 H13X 119.9(16) . . ?
B14 B13 H13X 124.8(15) . . ?
B17 B13 H13X 125.6(16) . . ?
B16 B13 H13X 120.5(15) . . ?
C12 B14 B13 104.0(2) . . ?
C12 B14 B11 58.40(18) . . ?
B13 B14 B11 59.74(18) . . ?
C12 B14 B18 58.05(17) . . ?
B13 B14 B18 107.5(2) . . ?
B11 B14 B18 107.2(2) . . ?
C12 B14 B17 103.6(2) . . ?
B13 B14 B17 60.07(18) . . ?
B11 B14 B17 107.5(2) . . ?
B18 B14 B17 59.58(18) . . ?
C12 B14 H14X 120.6(15) . . ?
B13 B14 H14X 127.2(14) . . ?
B11 B14 H14X 121.3(14) . . ?
B18 B14 H14X 119.2(14) . . ?
B17 B14 H14X 125.8(15) . . ?
C11 B15 B16 58.12(17) . . ?
C11 B15 B12 58.13(17) . . ?
B16 B15 B12 107.3(2) . . ?
C11 B15 B20 103.8(2) . . ?
B16 B15 B20 60.25(17) . . ?
B12 B15 B20 107.3(2) . . ?
C11 B15 B19 103.2(2) . . ?
B16 B15 B19 107.8(2) . . ?
B12 B15 B19 59.22(17) . . ?
B20 B15 B19 59.95(17) . . ?
C11 B15 H15X 116.8(14) . . ?
B16 B15 H15X 120.2(15) . . ?
B12 B15 H15X 117.0(15) . . ?
B20 B15 H15X 130.9(15) . . ?
B19 B15 H15X 128.6(15) . . ?
C11 B16 B15 59.28(17) . . ?
C11 B16 B17 104.2(2) . . ?
B15 B16 B17 108.4(2) . . ?
C11 B16 B20 104.5(2) . . ?
B15 B16 B20 60.04(17) . . ?
B17 B16 B20 60.00(17) . . ?
C11 B16 B13 58.51(17) . . ?
B15 B16 B13 108.8(2) . . ?
B17 B16 B13 59.84(17) . . ?
B20 B16 B13 108.0(2) . . ?
C11 B16 H16X 121.5(15) . . ?
B15 B16 H16X 119.8(15) . . ?
B17 B16 H16X 125.2(16) . . ?
B20 B16 H16X 125.4(15) . . ?
B13 B16 H16X 120.0(15) . . ?
B18 B17 B13 107.2(2) . . ?
B18 B17 B16 107.7(2) . . ?
B13 B17 B16 60.32(17) . . ?
B18 B17 B20 60.19(17) . . ?
B13 B17 B20 108.5(2) . . ?
B16 B17 B20 60.19(17) . . ?
B18 B17 B14 60.00(18) . . ?
B13 B17 B14 59.31(18) . . ?
B16 B17 B14 107.9(2) . . ?
B20 B17 B14 108.6(2) . . ?
B18 B17 H17X 121.2(15) . . ?
B13 B17 H17X 123.1(15) . . ?
B16 B17 H17X 121.9(15) . . ?
B20 B17 H17X 120.0(15) . . ?
B14 B17 H17X 122.3(15) . . ?
C12 B18 B17 104.9(2) . . ?
C12 B18 B19 59.20(17) . . ?
B17 B18 B19 108.5(2) . . ?
C12 B18 B14 58.92(17) . . ?
B17 B18 B14 60.42(18) . . ?
B19 B18 B14 109.2(2) . . ?
C12 B18 B20 105.1(2) . . ?
B17 B18 B20 60.15(17) . . ?
B19 B18 B20 60.12(17) . . ?
B14 B18 B20 108.9(2) . . ?
C12 B18 H18X 118.8(15) . . ?
B17 B18 H18X 128.0(16) . . ?
B19 B18 H18X 117.2(15) . . ?
B14 B18 H18X 120.3(15) . . ?
B20 B18 H18X 125.6(15) . . ?
C12 B19 B12 58.50(17) . . ?
C12 B19 B18 57.99(17) . . ?
B12 B19 B18 107.3(2) . . ?
C12 B19 B20 104.1(2) . . ?
B12 B19 B20 107.8(2) . . ?
B18 B19 B20 60.06(17) . . ?
C12 B19 B15 104.3(2) . . ?
B12 B19 B15 60.08(17) . . ?
B18 B19 B15 107.6(2) . . ?
B20 B19 B15 59.82(17) . . ?
C12 B19 H19X 120.6(18) . . ?
B12 B19 H19X 119.3(19) . . ?
B18 B19 H19X 121.0(18) . . ?
B20 B19 H19X 126.6(18) . . ?
B15 B19 H19X 125.7(18) . . ?
B15 B20 B17 108.0(2) . . ?
B15 B20 B18 107.7(2) . . ?
B17 B20 B18 59.66(17) . . ?
B15 B20 B19 60.23(17) . . ?
B17 B20 B19 107.9(2) . . ?
B18 B20 B19 59.82(17) . . ?
B15 B20 B16 59.71(17) . . ?
B17 B20 B16 59.81(17) . . ?
B18 B20 B16 107.0(2) . . ?
B19 B20 B16 107.5(2) . . ?
B15 B20 S2 130.5(2) . . ?
B17 B20 S2 113.32(19) . . ?
B18 B20 S2 116.00(19) . . ?
B19 B20 S2 126.0(2) . . ?
B16 B20 S2 122.7(2) . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_9_x2551fin
_database_code_depnum_ccdc_archive 'CCDC 1958033'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H34 B20 N4 O2 S2, 1.25(C H Cl3)'
_chemical_formula_sum            'C14.25 H35.25 B20 Cl3.75 N4 O2 S2'
_chemical_formula_weight         707.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.3591(7)
_cell_length_b                   13.4447(3)
_cell_length_c                   25.4062(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.651(3)
_cell_angle_gamma                90
_cell_volume                     7452.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6442
_cell_measurement_theta_min      2.0470
_cell_measurement_theta_max      25.4550

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            53687
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16081
_reflns_number_gt                7924
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
One carbaborane molecule with disordered substituent (O3, O4, C19 to C24) in
the vicinity of a twofold axis (0.5; y; 0.25) with a ratio of 50%. Two
chloroform molecules of the asymmetric unit are highly disordered as well and
are treated as fourfold (C28, CL4 to CL6) and  twofold (C29, CL7 to CL9)
disordered to get reasonable refinement parameters. These results are
comparable with a "squeezed" solution.
All carbaborane C-atoms had been localized with a bond length and a
displacement parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+4.6390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16081
_refine_ls_number_parameters     890
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2268
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.033
_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
S1 S 0.19844(5) 0.92717(9) 0.38010(5) 0.0258(3) Uani 1 1 d . . . . .
S2 S 0.12046(6) 0.78906(9) 0.54629(5) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.05727(16) 1.2512(2) 0.46227(13) 0.0359(8) Uani 1 1 d . . . . .
O2 O 0.00995(14) 1.3023(2) 0.37880(12) 0.0275(8) Uani 1 1 d . . . . .
N1 N 0.09945(16) 0.9990(3) 0.41021(14) 0.0200(8) Uani 1 1 d . . . . .
N2 N 0.15591(16) 0.8675(3) 0.46102(14) 0.0232(9) Uani 1 1 d . . . . .
N3 N 0.06762(16) 0.9321(3) 0.48664(14) 0.0217(8) Uani 1 1 d . . . . .
N4 N 0.01559(16) 1.0604(2) 0.43854(15) 0.0239(9) Uani 1 1 d D . . . .
H1N4 H -0.009488 1.056693 0.460760 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1034(2) 1.0815(4) 0.2287(2) 0.0337(12) Uani 1 1 d . . . . .
H1 H 0.061399 1.067186 0.196399 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1771(3) 1.2110(4) 0.2862(2) 0.0376(13) Uani 1 1 d . . . . .
H2 H 0.188626 1.291065 0.295650 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1443(2) 0.9330(3) 0.42025(17) 0.0217(10) Uani 1 1 d . . . . .
C4 C 0.1152(2) 0.8707(3) 0.49223(17) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.0625(2) 0.9965(3) 0.44529(17) 0.0201(10) Uani 1 1 d . . . . .
C6 C 0.0040(2) 1.1346(3) 0.39704(17) 0.0238(10) Uani 1 1 d . . . . .
H6A H -0.040679 1.138847 0.381995 0.029 Uiso 1 1 calc R U . . .
H6B H 0.023959 1.114567 0.367533 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0276(2) 1.2355(3) 0.4179(2) 0.0250(11) Uani 1 1 d D . . . .
C8 C 0.0244(2) 1.4092(3) 0.3877(2) 0.0299(11) Uani 1 1 d . . . . .
C9 C 0.0932(2) 1.4216(4) 0.3988(2) 0.0428(14) Uani 1 1 d . . . . .
H9A H 0.111682 1.391548 0.433760 0.064 Uiso 1 1 calc R U . . .
H9B H 0.103408 1.492575 0.399622 0.064 Uiso 1 1 calc R U . . .
H9C H 0.109207 1.388743 0.370346 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0053(3) 1.4539(4) 0.3333(2) 0.0485(15) Uani 1 1 d . . . . .
H10A H 0.012315 1.423242 0.305141 0.073 Uiso 1 1 calc R U . . .
H10B H 0.002312 1.525758 0.334050 0.073 Uiso 1 1 calc R U . . .
H10C H -0.049518 1.441582 0.325694 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0033(3) 1.4472(4) 0.4326(2) 0.0513(16) Uani 1 1 d . . . . .
H11A H -0.047137 1.431033 0.424890 0.077 Uiso 1 1 calc R U . . .
H11B H 0.001918 1.519503 0.435585 0.077 Uiso 1 1 calc R U . . .
H11C H 0.017090 1.415870 0.466623 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3130(2) 0.6744(4) 0.5793(2) 0.0354(12) Uani 1 1 d . . . . .
H12 H 0.359848 0.706944 0.593414 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2445(2) 0.5404(3) 0.52150(19) 0.0320(12) Uani 1 1 d . . . . .
H13 H 0.241781 0.475402 0.493494 0.038 Uiso 1 1 calc R U . . .
B1 B 0.1472(3) 1.1807(5) 0.2210(3) 0.0416(16) Uani 1 1 d . . . . .
H1X H 0.137537 1.234232 0.186337 0.050 Uiso 1 1 calc R U . . .
B2 B 0.1019(3) 1.1791(5) 0.2707(2) 0.0382(15) Uani 1 1 d . . . . .
H2X H 0.062342 1.231157 0.268727 0.046 Uiso 1 1 calc R U . . .
B3 B 0.1725(3) 1.0594(5) 0.2133(2) 0.0339(14) Uani 1 1 d . . . . .
H3X H 0.179232 1.031303 0.173549 0.041 Uiso 1 1 calc R U . . .
B4 B 0.2223(3) 1.1471(4) 0.2518(2) 0.0361(15) Uani 1 1 d . . . . .
H4X H 0.262704 1.178449 0.238139 0.043 Uiso 1 1 calc R U . . .
B5 B 0.0997(3) 1.0564(4) 0.2937(2) 0.0292(13) Uani 1 1 d . . . . .
H5X H 0.058379 1.026412 0.306538 0.035 Uiso 1 1 calc R U . . .
B6 B 0.1436(3) 0.9822(4) 0.2586(2) 0.0284(13) Uani 1 1 d . . . . .
H6X H 0.131245 0.902735 0.248397 0.034 Uiso 1 1 calc R U . . .
B7 B 0.2204(3) 1.0223(4) 0.2760(2) 0.0335(14) Uani 1 1 d . . . . .
H7X H 0.259760 0.969756 0.278071 0.040 Uiso 1 1 calc R U . . .
B8 B 0.2240(3) 1.1241(4) 0.3215(2) 0.0333(14) Uani 1 1 d . . . . .
H8X H 0.265845 1.140554 0.353594 0.040 Uiso 1 1 calc R U . . .
B9 B 0.1500(3) 1.1446(4) 0.3330(2) 0.0322(14) Uani 1 1 d . . . . .
H9X H 0.143116 1.174312 0.372416 0.039 Uiso 1 1 calc R U . . .
B10 B 0.1752(2) 1.0208(4) 0.3256(2) 0.0215(11) Uani 1 1 d . . . . .
B11 B 0.3078(3) 0.5495(4) 0.5705(2) 0.0377(15) Uani 1 1 d . . . . .
H11X H 0.347432 0.496559 0.577171 0.045 Uiso 1 1 calc R U . . .
B12 B 0.2933(3) 0.6324(4) 0.5150(2) 0.0358(15) Uani 1 1 d . . . . .
H12X H 0.323379 0.633920 0.485060 0.043 Uiso 1 1 calc R U . . .
B13 B 0.2840(3) 0.6074(4) 0.6251(2) 0.0356(15) Uani 1 1 d . . . . .
H13X H 0.307984 0.593397 0.667958 0.043 Uiso 1 1 calc R U . . .
B14 B 0.2365(3) 0.5172(4) 0.5853(2) 0.0370(15) Uani 1 1 d . . . . .
H14X H 0.228053 0.442240 0.601507 0.044 Uiso 1 1 calc R U . . .
B15 B 0.2605(3) 0.7426(4) 0.5339(2) 0.0280(13) Uani 1 1 d . . . . .
H15X H 0.269037 0.816988 0.517085 0.034 Uiso 1 1 calc R U . . .
B16 B 0.2546(3) 0.7279(4) 0.6025(2) 0.0306(13) Uani 1 1 d . . . . .
H16X H 0.259369 0.793007 0.630607 0.037 Uiso 1 1 calc R U . . .
B17 B 0.2034(3) 0.6272(4) 0.6049(2) 0.0265(12) Uani 1 1 d . . . . .
H17X H 0.173255 0.625923 0.634788 0.032 Uiso 1 1 calc R U . . .
B18 B 0.1790(3) 0.5794(4) 0.5391(2) 0.0291(13) Uani 1 1 d . . . . .
H18X H 0.132728 0.544926 0.524655 0.035 Uiso 1 1 calc R U . . .
B19 B 0.2137(3) 0.6508(4) 0.4947(2) 0.0285(13) Uani 1 1 d . . . . .
H19X H 0.190456 0.663411 0.451530 0.034 Uiso 1 1 calc R U . . .
B20 B 0.1891(2) 0.7095(4) 0.5493(2) 0.0214(11) Uani 1 1 d . . . . .
S3 S 0.24342(5) 0.42298(9) 0.37894(5) 0.0254(3) Uani 1 1 d . . . . .
S4 S 0.40538(5) 0.29526(9) 0.54770(5) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.4254(3) 0.7492(5) 0.4591(3) 0.0327(16) Uani 0.5 1 d . . P A 1
O4 O 0.4322(2) 0.8003(4) 0.3765(2) 0.0193(13) Uani 0.5 1 d D . P A 1
O3F O 0.4891(5) 0.5150(7) 0.3451(4) 0.080(3) Uani 0.5 1 d . . P B -2
O4F O 0.4661(4) 0.6674(6) 0.3107(3) 0.067(3) Uani 0.5 1 d D . P B -2
N5 N 0.35649(16) 0.4978(3) 0.40799(14) 0.0216(8) Uani 1 1 d . . . . .
N6 N 0.32635(16) 0.3685(3) 0.46082(14) 0.0225(8) Uani 1 1 d . . . . .
N7 N 0.42680(16) 0.4361(3) 0.48593(15) 0.0242(9) Uani 1 1 d . . . . .
N8 N 0.45351(18) 0.5627(3) 0.43617(16) 0.0344(10) Uani 1 1 d D . . . .
H1N8 H 0.489377 0.561524 0.458912 0.041 Uiso 1 1 calc R U . C 1
C14 C 0.2122(2) 0.7119(3) 0.29006(19) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.205050 0.790999 0.301062 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2561(2) 0.5902(3) 0.22909(18) 0.0269(11) Uani 1 1 d . . . . .
H15 H 0.280970 0.580228 0.195661 0.032 Uiso 1 1 calc R U . . .
C16 C 0.31730(19) 0.4318(3) 0.41926(17) 0.0204(10) Uani 1 1 d . . . . .
C17 C 0.3829(2) 0.3736(3) 0.49211(18) 0.0242(10) Uani 1 1 d . . . . .
C18 C 0.4113(2) 0.4978(3) 0.44343(18) 0.0227(10) Uani 1 1 d . . . . .
C19 C 0.4442(2) 0.6346(3) 0.39353(18) 0.0270(11) Uiso 0.5 1 d D . P A 1
H19A H 0.408690 0.614641 0.364798 0.032 Uiso 0.5 1 calc R U P A 1
H19B H 0.480830 0.637273 0.377681 0.032 Uiso 0.5 1 calc R U P A 1
C20 C 0.4327(4) 0.7342(5) 0.4144(3) 0.0151(18) Uiso 0.5 1 d D . P A 1
C21 C 0.4212(4) 0.9087(7) 0.3881(4) 0.0386(14) Uiso 0.5 1 d D . P A 1
C22 C 0.4721(5) 0.9357(9) 0.4352(4) 0.0386(14) Uiso 0.5 1 d D . P A 1
H22A H 0.465691 0.901991 0.467737 0.058 Uiso 0.5 1 calc R U P A 1
H22B H 0.511470 0.914912 0.427820 0.058 Uiso 0.5 1 calc R U P A 1
H22C H 0.472364 1.007854 0.440801 0.058 Uiso 0.5 1 calc R U P A 1
C23 C 0.3571(5) 0.9150(11) 0.3991(5) 0.0386(14) Uiso 0.5 1 d D . P A 1
H23A H 0.326877 0.896261 0.366440 0.058 Uiso 0.5 1 calc R U P A 1
H23B H 0.353880 0.869559 0.428482 0.058 Uiso 0.5 1 calc R U P A 1
H23C H 0.349120 0.983202 0.409279 0.058 Uiso 0.5 1 calc R U P A 1
C24 C 0.4272(5) 0.9573(7) 0.3361(4) 0.0386(14) Uiso 0.5 1 d D . P A 1
H24A H 0.392907 0.936990 0.307024 0.058 Uiso 0.5 1 calc R U P A 1
H24B H 0.426812 1.029795 0.340170 0.058 Uiso 0.5 1 calc R U P A 1
H24C H 0.465918 0.936853 0.327190 0.058 Uiso 0.5 1 calc R U P A 1
C19F C 0.4442(2) 0.6346(3) 0.39353(18) 0.0270(11) Uiso 0.5 1 d D . P B -2
H19C H 0.465206 0.697297 0.407100 0.032 Uiso 0.5 1 calc R U P B -2
H19D H 0.399812 0.648864 0.381665 0.032 Uiso 0.5 1 calc R U P B -2
C20F C 0.4677(5) 0.5988(9) 0.3475(4) 0.052(3) Uiso 0.5 1 d D . P B -2
C21F C 0.4938(6) 0.6539(8) 0.2615(5) 0.085(5) Uiso 0.5 1 d D . P B -2
C22F C 0.5262(5) 0.7544(9) 0.2629(6) 0.095(5) Uiso 0.5 1 d D . P B -2
H22D H 0.561559 0.755975 0.293503 0.142 Uiso 0.5 1 calc R U P B -2
H22E H 0.540165 0.763875 0.229273 0.142 Uiso 0.5 1 calc R U P B -2
H22F H 0.497662 0.807791 0.266858 0.142 Uiso 0.5 1 calc R U P B -2
C23F C 0.4397(5) 0.6325(9) 0.2197(4) 0.064(4) Uiso 0.5 1 d D . P B -2
H23D H 0.451670 0.622140 0.185287 0.096 Uiso 0.5 1 calc R U P B -2
H23E H 0.419762 0.572336 0.229360 0.096 Uiso 0.5 1 calc R U P B -2
H23F H 0.411122 0.688608 0.216436 0.096 Uiso 0.5 1 calc R U P B -2
C24F C 0.5427(5) 0.5716(9) 0.2746(6) 0.081(5) Uiso 0.5 1 d D . P B -2
H24D H 0.576783 0.594605 0.303142 0.122 Uiso 0.5 1 calc R U P B -2
H24E H 0.524567 0.511865 0.286740 0.122 Uiso 0.5 1 calc R U P B -2
H24F H 0.557944 0.555973 0.242169 0.122 Uiso 0.5 1 calc R U P B -2
C25 C 0.2757(2) 0.0391(3) 0.52115(19) 0.0279(11) Uani 1 1 d . . . . .
H25 H 0.265888 -0.024716 0.492182 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2335(2) 0.1654(4) 0.5816(2) 0.0319(12) Uani 1 1 d . . . . .
H26 H 0.193264 0.193589 0.596854 0.038 Uiso 1 1 calc R U . . .
B21 B 0.2074(3) 0.6871(4) 0.2242(2) 0.0309(13) Uani 1 1 d . . . . .
H21X H 0.197983 0.742762 0.190543 0.037 Uiso 1 1 calc R U . . .
B22 B 0.2788(3) 0.6843(4) 0.2724(2) 0.0295(13) Uani 1 1 d . . . . .
H22X H 0.316476 0.738206 0.270474 0.035 Uiso 1 1 calc R U . . .
B23 B 0.1502(3) 0.6478(4) 0.2566(2) 0.0283(13) Uani 1 1 d . . . . .
H23X H 0.102375 0.677923 0.245106 0.034 Uiso 1 1 calc R U . . .
B24 B 0.1794(3) 0.5653(4) 0.2152(2) 0.0279(12) Uani 1 1 d . . . . .
H24X H 0.151703 0.539216 0.175465 0.033 Uiso 1 1 calc R U . . .
B25 B 0.2648(3) 0.6450(4) 0.3350(2) 0.0281(13) Uani 1 1 d . . . . .
H25X H 0.292241 0.673216 0.374411 0.034 Uiso 1 1 calc R U . . .
B26 B 0.1849(2) 0.6213(4) 0.3246(2) 0.0277(13) Uani 1 1 d . . . . .
H26X H 0.159751 0.634009 0.357551 0.033 Uiso 1 1 calc R U . . .
B27 B 0.1658(2) 0.5226(4) 0.2775(2) 0.0286(13) Uani 1 1 d . . . . .
H27X H 0.128521 0.467868 0.279354 0.034 Uiso 1 1 calc R U . . .
B28 B 0.2332(2) 0.4871(4) 0.2575(2) 0.0252(12) Uani 1 1 d . . . . .
H28X H 0.240820 0.408945 0.245294 0.030 Uiso 1 1 calc R U . . .
B29 B 0.2950(3) 0.5601(4) 0.2926(2) 0.0258(12) Uani 1 1 d . . . . .
H29X H 0.342957 0.530452 0.303396 0.031 Uiso 1 1 calc R U . . .
B30 B 0.2369(2) 0.5204(4) 0.3262(2) 0.0229(12) Uani 1 1 d . . . . .
B31 B 0.2378(3) 0.0421(4) 0.5714(2) 0.0318(14) Uani 1 1 d . . . . .
H31X H 0.203396 -0.014427 0.578061 0.038 Uiso 1 1 calc R U . . .
B32 B 0.2205(3) 0.1277(4) 0.5165(2) 0.0295(13) Uani 1 1 d . . . . .
H32X H 0.175024 0.128145 0.487331 0.035 Uiso 1 1 calc R U . . .
B33 B 0.3159(3) 0.0148(4) 0.5845(2) 0.0330(14) Uani 1 1 d . . . . .
H33X H 0.333912 -0.059937 0.599778 0.040 Uiso 1 1 calc R U . . .
B34 B 0.2873(3) 0.1003(4) 0.6253(2) 0.0316(14) Uani 1 1 d . . . . .
H34X H 0.285763 0.084203 0.668225 0.038 Uiso 1 1 calc R U . . .
B35 B 0.2899(2) 0.1519(4) 0.4956(2) 0.0263(12) Uani 1 1 d . . . . .
H35X H 0.290687 0.167408 0.452430 0.032 Uiso 1 1 calc R U . . .
B36 B 0.3484(3) 0.0817(4) 0.5379(2) 0.0281(13) Uani 1 1 d . . . . .
H36X H 0.387711 0.050937 0.522281 0.034 Uiso 1 1 calc R U . . .
B37 B 0.3571(3) 0.1250(4) 0.6047(2) 0.0276(13) Uani 1 1 d . . . . .
H37X H 0.402604 0.124619 0.633848 0.033 Uiso 1 1 calc R U . . .
B38 B 0.3023(2) 0.2213(4) 0.6042(2) 0.0267(12) Uani 1 1 d . . . . .
H38X H 0.310706 0.284954 0.633264 0.032 Uiso 1 1 calc R U . . .
B39 B 0.2609(2) 0.2387(4) 0.5369(2) 0.0277(13) Uani 1 1 d . . . . .
H39X H 0.242133 0.313190 0.521825 0.033 Uiso 1 1 calc R U . . .
B40 B 0.3405(2) 0.2100(4) 0.5500(2) 0.0239(12) Uani 1 1 d . . . . .
Cl1 Cl 0.08324(7) 1.12144(11) 0.61254(7) 0.0660(5) Uani 1 1 d . . . . .
Cl2 Cl 0.09692(6) 1.32651(10) 0.58681(6) 0.0442(4) Uani 1 1 d . . . . .
Cl3 Cl -0.01734(7) 1.25674(13) 0.60867(7) 0.0689(5) Uani 1 1 d . . . . .
C27 C 0.0449(2) 1.2270(4) 0.5805(2) 0.0349(12) Uiso 1 1 d . . . . .
H27 H 0.029510 1.211887 0.541383 0.042 Uiso 1 1 calc R U . . .
Cl4 Cl 0.54820(16) 0.1593(3) 0.40877(17) 0.0844(14) Uani 0.527(4) 1 d D . P D 1
Cl5 Cl 0.52005(19) 0.3628(3) 0.3883(2) 0.1055(18) Uani 0.527(4) 1 d D . P D 1
Cl6 Cl 0.4235(2) 0.2286(5) 0.3970(2) 0.0753(17) Uani 0.527(4) 1 d D . P D 1
C28 C 0.5024(6) 0.2576(10) 0.4176(6) 0.056(5) Uiso 0.527(4) 1 d D . P D 1
H28 H 0.510526 0.270817 0.457239 0.067 Uiso 0.527(4) 1 calc R U P D 1
Cl4F Cl 0.5278(5) 0.2671(9) 0.4438(4) 0.095(3) Uani 0.275(7) 1 d D . P E 2
Cl5F Cl 0.5191(5) 0.2411(13) 0.3332(4) 0.138(6) Uani 0.275(7) 1 d D . P E 2
Cl6F Cl 0.4081(5) 0.2477(12) 0.3745(6) 0.0753(17) Uani 0.275(7) 1 d D . P E 2
C28F C 0.4842(7) 0.2972(17) 0.3811(7) 0.060(7) Uiso 0.275(7) 1 d D . P E 2
H28F H 0.482563 0.371021 0.376065 0.072 Uiso 0.275(7) 1 calc R U P E 2
Cl4G Cl 0.5038(18) 0.239(4) 0.3177(17) 0.061(10) Uiso 0.052(7) 1 d D . P F 3
Cl5G Cl 0.499(2) 0.245(4) 0.4304(15) 0.061(10) Uiso 0.052(7) 1 d D . P F 3
Cl6G Cl 0.3878(16) 0.254(3) 0.3478(18) 0.061(10) Uiso 0.052(7) 1 d D . P F 3
C28G C 0.4657(19) 0.290(3) 0.3653(17) 0.061(10) Uiso 0.052(7) 1 d D . P F 3
H28G H 0.468855 0.364658 0.364978 0.073 Uiso 0.052(7) 1 calc R U P F 3
Cl4H Cl 0.395(3) 0.277(5) 0.250(3) 0.49(3) Uiso 0.146(5) 1 d D . P G -4
Cl5H Cl 0.506(3) 0.162(4) 0.269(3) 0.49(3) Uiso 0.146(5) 1 d D . P G -4
Cl6H Cl 0.463(4) 0.248(5) 0.359(2) 0.49(3) Uiso 0.146(5) 1 d D . P G -4
C28H C 0.469(3) 0.265(4) 0.291(3) 0.49(3) Uiso 0.146(5) 1 d D . P G -4
H28H H 0.492973 0.326693 0.288405 0.591 Uiso 0.146(5) 1 calc R U P G -4
Cl7 Cl 0.3620(5) 0.8530(9) 0.4480(5) 0.183(3) Uiso 0.310(3) 1 d D . P H 3
Cl8 Cl 0.4816(6) 0.9074(11) 0.4441(6) 0.183(3) Uiso 0.310(3) 1 d D . P H 3
Cl9 Cl 0.3859(6) 0.9194(10) 0.3490(5) 0.183(3) Uiso 0.310(3) 1 d D . P H 3
C29 C 0.4045(10) 0.943(2) 0.4192(8) 0.183(3) Uiso 0.310(3) 1 d D . P H 3
H29 H 0.395906 1.013484 0.428509 0.219 Uiso 0.310(3) 1 calc R U P H 3
Cl7F Cl 0.3515(9) 0.922(2) 0.3941(10) 0.183(3) Uiso 0.190(3) 1 d D . P H 4
Cl8F Cl 0.4807(8) 0.9504(18) 0.4126(8) 0.183(3) Uiso 0.190(3) 1 d D . P H 4
Cl9F Cl 0.4135(9) 0.9468(17) 0.3062(7) 0.183(3) Uiso 0.190(3) 1 d D . P H 4
C29F C 0.4199(12) 0.886(2) 0.3700(11) 0.183(3) Uiso 0.190(3) 1 d D . P H 4
H29F H 0.426352 0.812049 0.368808 0.219 Uiso 0.190(3) 1 calc R U P H 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.747(4) . ?
S1 B10 1.860(5) . ?
S2 C4 1.742(4) . ?
S2 B20 1.858(5) . ?
O1 C7 1.195(5) . ?
O2 C7 1.333(5) . ?
O2 C8 1.480(5) . ?
N1 C3 1.321(5) . ?
N1 C5 1.342(5) . ?
N2 C4 1.332(5) . ?
N2 C3 1.341(5) . ?
N3 C4 1.330(5) . ?
N3 C5 1.346(5) . ?
N4 C5 1.338(5) . ?
N4 C6 1.433(5) . ?
N4 H1N4 0.8800 . ?
C1 B1 1.692(8) . ?
C1 B6 1.694(7) . ?
C1 B2 1.696(8) . ?
C1 B3 1.700(7) . ?
C1 B5 1.705(7) . ?
C1 H1 1.1200 . ?
C2 B8 1.690(8) . ?
C2 B1 1.696(8) . ?
C2 B2 1.697(8) . ?
C2 B9 1.701(7) . ?
C2 B4 1.705(8) . ?
C2 H2 1.1200 . ?
C6 C7 1.510(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C11 1.502(7) . ?
C8 C9 1.512(7) . ?
C8 C10 1.520(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B12 1.693(8) . ?
C12 B11 1.695(8) . ?
C12 B16 1.705(7) . ?
C12 B13 1.707(7) . ?
C12 B15 1.718(7) . ?
C12 H12 1.1200 . ?
C13 B11 1.672(8) . ?
C13 B12 1.680(7) . ?
C13 B14 1.699(7) . ?
C13 B18 1.705(7) . ?
C13 B19 1.714(7) . ?
C13 H13 1.1200 . ?
B1 B4 1.748(9) . ?
B1 B3 1.750(9) . ?
B1 B2 1.786(8) . ?
B1 H1X 1.1200 . ?
B2 B5 1.753(8) . ?
B2 B9 1.770(8) . ?
B2 H2X 1.1200 . ?
B3 B4 1.763(8) . ?
B3 B6 1.773(8) . ?
B3 B7 1.784(8) . ?
B3 H3X 1.1200 . ?
B4 B8 1.789(8) . ?
B4 B7 1.790(8) . ?
B4 H4X 1.1200 . ?
B5 B6 1.771(8) . ?
B5 B10 1.772(8) . ?
B5 B9 1.782(8) . ?
B5 H5X 1.1200 . ?
B6 B7 1.762(8) . ?
B6 B10 1.771(7) . ?
B6 H6X 1.1200 . ?
B7 B10 1.781(7) . ?
B7 B8 1.784(8) . ?
B7 H7X 1.1200 . ?
B8 B9 1.763(8) . ?
B8 B10 1.783(8) . ?
B8 H8X 1.1200 . ?
B9 B10 1.780(8) . ?
B9 H9X 1.1200 . ?
B11 B13 1.770(8) . ?
B11 B12 1.771(8) . ?
B11 B14 1.771(9) . ?
B11 H11X 1.1200 . ?
B12 B19 1.757(8) . ?
B12 B15 1.765(8) . ?
B12 H12X 1.1200 . ?
B13 B14 1.775(9) . ?
B13 B17 1.783(8) . ?
B13 B16 1.795(8) . ?
B13 H13X 1.1200 . ?
B14 B18 1.752(8) . ?
B14 B17 1.773(8) . ?
B14 H14X 1.1200 . ?
B15 B19 1.774(8) . ?
B15 B20 1.782(7) . ?
B15 B16 1.788(8) . ?
B15 H15X 1.1200 . ?
B16 B20 1.779(8) . ?
B16 B17 1.783(8) . ?
B16 H16X 1.1200 . ?
B17 B18 1.763(8) . ?
B17 B20 1.769(7) . ?
B17 H17X 1.1200 . ?
B18 B20 1.775(7) . ?
B18 B19 1.782(7) . ?
B18 H18X 1.1200 . ?
B19 B20 1.783(7) . ?
B19 H19X 1.1200 . ?
S3 C16 1.747(5) . ?
S3 B30 1.856(5) . ?
S4 C17 1.745(5) . ?
S4 B40 1.860(5) . ?
O3 C20 1.199(9) . ?
O4 C20 1.308(9) . ?
O4 C21 1.517(11) . ?
O3F C20F 1.230(13) . ?
O4F C20F 1.307(12) . ?
O4F C21F 1.524(14) . ?
N5 C16 1.321(5) . ?
N5 C18 1.352(6) . ?
N6 C16 1.337(5) . ?
N6 C17 1.339(5) . ?
N7 C17 1.328(5) . ?
N7 C18 1.345(5) . ?
N8 C18 1.329(5) . ?
N8 C19F 1.432(6) . ?
N8 C19 1.432(6) . ?
N8 H1N8 0.8800 . ?
C14 B21 1.687(7) . ?
C14 B22 1.687(7) . ?
C14 B26 1.691(7) . ?
C14 B23 1.695(7) . ?
C14 B25 1.705(7) . ?
C14 H14 1.1200 . ?
C15 B22 1.681(7) . ?
C15 B21 1.686(7) . ?
C15 B28 1.693(7) . ?
C15 B29 1.706(7) . ?
C15 B24 1.706(7) . ?
C15 H15 1.1200 . ?
C19 C20 1.484(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.505(11) . ?
C21 C24 1.508(11) . ?
C21 C23 1.521(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19F C20F 1.465(10) . ?
C19F H19C 0.9900 . ?
C19F H19D 0.9900 . ?
C21F C23F 1.452(12) . ?
C21F C22F 1.530(11) . ?
C21F C24F 1.540(11) . ?
C22F H22D 0.9800 . ?
C22F H22E 0.9800 . ?
C22F H22F 0.9800 . ?
C23F H23D 0.9800 . ?
C23F H23E 0.9800 . ?
C23F H23F 0.9800 . ?
C24F H24D 0.9800 . ?
C24F H24E 0.9800 . ?
C24F H24F 0.9800 . ?
C25 B31 1.680(7) . ?
C25 B36 1.688(7) . ?
C25 B33 1.694(7) . ?
C25 B32 1.700(7) . ?
C25 B35 1.707(7) . ?
C25 H25 1.1200 . ?
C26 B31 1.685(7) . ?
C26 B34 1.691(8) . ?
C26 B32 1.694(7) . ?
C26 B38 1.694(7) . ?
C26 B39 1.715(7) . ?
C26 H26 1.1200 . ?
B21 B24 1.750(8) . ?
B21 B23 1.750(8) . ?
B21 B22 1.788(8) . ?
B21 H21X 1.1200 . ?
B22 B29 1.762(7) . ?
B22 B25 1.768(8) . ?
B22 H22X 1.1200 . ?
B23 B24 1.751(8) . ?
B23 B26 1.767(8) . ?
B23 B27 1.776(8) . ?
B23 H23X 1.1200 . ?
B24 B27 1.771(7) . ?
B24 B28 1.772(8) . ?
B24 H24X 1.1200 . ?
B25 B26 1.777(8) . ?
B25 B30 1.784(7) . ?
B25 B29 1.799(8) . ?
B25 H25X 1.1200 . ?
B26 B27 1.775(8) . ?
B26 B30 1.781(7) . ?
B26 H26X 1.1200 . ?
B27 B28 1.758(7) . ?
B27 B30 1.790(7) . ?
B27 H27X 1.1200 . ?
B28 B29 1.769(7) . ?
B28 B30 1.786(7) . ?
B28 H28X 1.1200 . ?
B29 B30 1.785(7) . ?
B29 H29X 1.1200 . ?
B31 B33 1.745(8) . ?
B31 B34 1.747(8) . ?
B31 B32 1.783(8) . ?
B31 H31X 1.1200 . ?
B32 B39 1.763(8) . ?
B32 B35 1.777(7) . ?
B32 H32X 1.1200 . ?
B33 B34 1.760(8) . ?
B33 B37 1.760(8) . ?
B33 B36 1.764(8) . ?
B33 H33X 1.1200 . ?
B34 B38 1.767(7) . ?
B34 B37 1.782(8) . ?
B34 H34X 1.1200 . ?
B35 B40 1.765(8) . ?
B35 B36 1.772(7) . ?
B35 B39 1.785(8) . ?
B35 H35X 1.1200 . ?
B36 B37 1.764(8) . ?
B36 B40 1.767(7) . ?
B36 H36X 1.1200 . ?
B37 B40 1.775(7) . ?
B37 B38 1.781(8) . ?
B37 H37X 1.1200 . ?
B38 B39 1.771(8) . ?
B38 B40 1.779(7) . ?
B38 H38X 1.1200 . ?
B39 B40 1.780(7) . ?
B39 H39X 1.1200 . ?
Cl1 C27 1.762(5) . ?
Cl2 C27 1.756(5) . ?
Cl3 C27 1.745(5) . ?
C27 H27 1.0000 . ?
Cl4 C28 1.717(13) . ?
Cl5 C28 1.684(13) . ?
Cl6 C28 1.770(14) . ?
C28 H28 1.0000 . ?
Cl4F C28F 1.725(16) . ?
Cl5F C28F 1.752(16) . ?
Cl6F C28F 1.800(17) . ?
C28F H28F 1.0000 . ?
Cl4G C28G 1.77(2) . ?
Cl5G C28G 1.77(2) . ?
Cl6G C28G 1.77(2) . ?
C28G H28G 1.0000 . ?
Cl4H C28H 1.76(2) . ?
Cl5H C28H 1.77(2) . ?
Cl6H C28H 1.78(2) . ?
C28H H28H 1.0000 . ?
Cl7 C29 1.795(19) . ?
Cl8 C29 1.769(19) . ?
Cl9 C29 1.769(19) . ?
C29 H29 1.0000 . ?
Cl7F C29F 1.83(2) . ?
Cl8F C29F 1.77(2) . ?
Cl9F C29F 1.79(2) . ?
C29F H29F 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
C3 S1 B10 106.8(2) . . ?
C4 S2 B20 107.9(2) . . ?
C7 O2 C8 121.4(4) . . ?
C3 N1 C5 114.0(4) . . ?
C4 N2 C3 113.4(4) . . ?
C4 N3 C5 114.3(3) . . ?
C5 N4 C6 123.5(4) . . ?
C5 N4 H1N4 118.2 . . ?
C6 N4 H1N4 118.2 . . ?
B1 C1 B6 114.2(4) . . ?
B1 C1 B2 63.6(3) . . ?
B6 C1 B2 114.1(4) . . ?
B1 C1 B3 62.1(3) . . ?
B6 C1 B3 63.0(3) . . ?
B2 C1 B3 115.1(4) . . ?
B1 C1 B5 114.9(4) . . ?
B6 C1 B5 62.8(3) . . ?
B2 C1 B5 62.1(3) . . ?
B3 C1 B5 115.3(4) . . ?
B1 C1 H1 117.7 . . ?
B6 C1 H1 118.0 . . ?
B2 C1 H1 117.7 . . ?
B3 C1 H1 117.4 . . ?
B5 C1 H1 117.6 . . ?
B8 C2 B1 114.7(4) . . ?
B8 C2 B2 114.6(4) . . ?
B1 C2 B2 63.5(4) . . ?
B8 C2 B9 62.7(3) . . ?
B1 C2 B9 115.6(4) . . ?
B2 C2 B9 62.8(3) . . ?
B8 C2 B4 63.6(3) . . ?
B1 C2 B4 61.9(3) . . ?
B2 C2 B4 114.9(4) . . ?
B9 C2 B4 115.8(4) . . ?
B8 C2 H2 117.6 . . ?
B1 C2 H2 117.6 . . ?
B2 C2 H2 117.6 . . ?
B9 C2 H2 117.1 . . ?
B4 C2 H2 117.4 . . ?
N1 C3 N2 126.9(4) . . ?
N1 C3 S1 120.7(3) . . ?
N2 C3 S1 112.3(3) . . ?
N3 C4 N2 126.2(4) . . ?
N3 C4 S2 112.9(3) . . ?
N2 C4 S2 120.8(3) . . ?
N4 C5 N1 118.6(4) . . ?
N4 C5 N3 116.3(4) . . ?
N1 C5 N3 125.1(4) . . ?
N4 C6 C7 112.0(4) . . ?
N4 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 O2 126.6(4) . . ?
O1 C7 C6 124.7(4) . . ?
O2 C7 C6 108.7(4) . . ?
O2 C8 C11 109.5(4) . . ?
O2 C8 C9 108.3(4) . . ?
C11 C8 C9 113.2(5) . . ?
O2 C8 C10 102.0(4) . . ?
C11 C8 C10 112.7(4) . . ?
C9 C8 C10 110.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B12 C12 B11 63.0(3) . . ?
B12 C12 B16 114.7(4) . . ?
B11 C12 B16 115.4(4) . . ?
B12 C12 B13 115.1(4) . . ?
B11 C12 B13 62.7(3) . . ?
B16 C12 B13 63.5(3) . . ?
B12 C12 B15 62.3(3) . . ?
B11 C12 B15 115.1(4) . . ?
B16 C12 B15 63.0(3) . . ?
B13 C12 B15 115.7(4) . . ?
B12 C12 H12 117.9 . . ?
B11 C12 H12 117.4 . . ?
B16 C12 H12 117.3 . . ?
B13 C12 H12 117.0 . . ?
B15 C12 H12 117.4 . . ?
B11 C13 B12 63.8(3) . . ?
B11 C13 B14 63.4(3) . . ?
B12 C13 B14 115.8(4) . . ?
B11 C13 B18 114.7(4) . . ?
B12 C13 B18 114.4(4) . . ?
B14 C13 B18 62.0(3) . . ?
B11 C13 B19 115.7(4) . . ?
B12 C13 B19 62.4(3) . . ?
B14 C13 B19 114.8(4) . . ?
B18 C13 B19 62.8(3) . . ?
B11 C13 H13 116.8 . . ?
B12 C13 H13 117.3 . . ?
B14 C13 H13 117.4 . . ?
B18 C13 H13 118.4 . . ?
B19 C13 H13 117.6 . . ?
C1 B1 C2 101.0(4) . . ?
C1 B1 B4 105.5(4) . . ?
C2 B1 B4 59.3(3) . . ?
C1 B1 B3 59.2(3) . . ?
C2 B1 B3 105.3(4) . . ?
B4 B1 B3 60.5(3) . . ?
C1 B1 B2 58.3(3) . . ?
C2 B1 B2 58.3(3) . . ?
B4 B1 B2 108.5(4) . . ?
B3 B1 B2 108.3(4) . . ?
C1 B1 H1X 125.4 . . ?
C2 B1 H1X 125.5 . . ?
B4 B1 H1X 121.4 . . ?
B3 B1 H1X 121.6 . . ?
B2 B1 H1X 121.4 . . ?
C1 B2 C2 100.7(4) . . ?
C1 B2 B5 59.2(3) . . ?
C2 B2 B5 105.0(4) . . ?
C1 B2 B9 105.5(4) . . ?
C2 B2 B9 58.7(3) . . ?
B5 B2 B9 60.8(3) . . ?
C1 B2 B1 58.1(3) . . ?
C2 B2 B1 58.2(3) . . ?
B5 B2 B1 108.0(4) . . ?
B9 B2 B1 107.9(4) . . ?
C1 B2 H2X 125.4 . . ?
C2 B2 H2X 125.8 . . ?
B5 B2 H2X 121.5 . . ?
B9 B2 H2X 121.5 . . ?
B1 B2 H2X 121.7 . . ?
C1 B3 B1 58.7(3) . . ?
C1 B3 B4 104.5(4) . . ?
B1 B3 B4 59.7(4) . . ?
C1 B3 B6 58.3(3) . . ?
B1 B3 B6 107.6(4) . . ?
B4 B3 B6 107.9(4) . . ?
C1 B3 B7 104.1(4) . . ?
B1 B3 B7 107.9(4) . . ?
B4 B3 B7 60.6(3) . . ?
B6 B3 B7 59.4(3) . . ?
C1 B3 H3X 125.1 . . ?
B1 B3 H3X 121.6 . . ?
B4 B3 H3X 122.2 . . ?
B6 B3 H3X 121.9 . . ?
B7 B3 H3X 122.5 . . ?
C2 B4 B1 58.8(3) . . ?
C2 B4 B3 104.4(4) . . ?
B1 B4 B3 59.8(3) . . ?
C2 B4 B8 57.8(3) . . ?
B1 B4 B8 107.4(4) . . ?
B3 B4 B8 107.9(4) . . ?
C2 B4 B7 103.7(4) . . ?
B1 B4 B7 107.7(4) . . ?
B3 B4 B7 60.3(3) . . ?
B8 B4 B7 59.8(3) . . ?
C2 B4 H4X 125.4 . . ?
B1 B4 H4X 121.6 . . ?
B3 B4 H4X 122.2 . . ?
B8 B4 H4X 121.9 . . ?
B7 B4 H4X 122.6 . . ?
C1 B5 B2 58.7(3) . . ?
C1 B5 B6 58.3(3) . . ?
B2 B5 B6 107.7(4) . . ?
C1 B5 B10 104.6(4) . . ?
B2 B5 B10 108.3(4) . . ?
B6 B5 B10 60.0(3) . . ?
C1 B5 B9 104.6(4) . . ?
B2 B5 B9 60.1(3) . . ?
B6 B5 B9 107.8(4) . . ?
B10 B5 B9 60.1(3) . . ?
C1 B5 H5X 124.9 . . ?
B2 B5 H5X 121.4 . . ?
B6 B5 H5X 121.8 . . ?
B10 B5 H5X 122.2 . . ?
B9 B5 H5X 122.4 . . ?
C1 B6 B7 105.3(4) . . ?
C1 B6 B5 58.9(3) . . ?
B7 B6 B5 108.7(4) . . ?
C1 B6 B10 105.2(4) . . ?
B7 B6 B10 60.5(3) . . ?
B5 B6 B10 60.0(3) . . ?
C1 B6 B3 58.7(3) . . ?
B7 B6 B3 60.6(3) . . ?
B5 B6 B3 108.5(4) . . ?
B10 B6 B3 109.0(4) . . ?
C1 B6 H6X 124.7 . . ?
B7 B6 H6X 121.8 . . ?
B5 B6 H6X 121.2 . . ?
B10 B6 H6X 121.9 . . ?
B3 B6 H6X 121.0 . . ?
B6 B7 B10 60.0(3) . . ?
B6 B7 B8 107.4(4) . . ?
B10 B7 B8 60.0(3) . . ?
B6 B7 B3 60.0(3) . . ?
B10 B7 B3 108.1(4) . . ?
B8 B7 B3 107.3(4) . . ?
B6 B7 B4 107.2(4) . . ?
B10 B7 B4 108.2(4) . . ?
B8 B7 B4 60.1(3) . . ?
B3 B7 B4 59.1(3) . . ?
B6 B7 H7X 122.1 . . ?
B10 B7 H7X 121.4 . . ?
B8 B7 H7X 122.0 . . ?
B3 B7 H7X 122.1 . . ?
B4 B7 H7X 122.1 . . ?
C2 B8 B9 59.0(3) . . ?
C2 B8 B10 104.7(4) . . ?
B9 B8 B10 60.3(3) . . ?
C2 B8 B7 104.6(4) . . ?
B9 B8 B7 108.5(4) . . ?
B10 B8 B7 59.9(3) . . ?
C2 B8 B4 58.6(3) . . ?
B9 B8 B4 108.6(4) . . ?
B10 B8 B4 108.1(4) . . ?
B7 B8 B4 60.1(3) . . ?
C2 B8 H8X 124.9 . . ?
B9 B8 H8X 120.9 . . ?
B10 B8 H8X 122.4 . . ?
B7 B8 H8X 122.3 . . ?
B4 B8 H8X 121.3 . . ?
C2 B9 B8 58.4(3) . . ?
C2 B9 B2 58.5(3) . . ?
B8 B9 B2 107.6(4) . . ?
C2 B9 B10 104.3(4) . . ?
B8 B9 B10 60.4(3) . . ?
B2 B9 B10 107.2(4) . . ?
C2 B9 B5 103.6(4) . . ?
B8 B9 B5 107.7(4) . . ?
B2 B9 B5 59.2(3) . . ?
B10 B9 B5 59.7(3) . . ?
C2 B9 H9X 125.2 . . ?
B8 B9 H9X 121.4 . . ?
B2 B9 H9X 122.0 . . ?
B10 B9 H9X 122.5 . . ?
B5 B9 H9X 123.0 . . ?
B6 B10 B5 60.0(3) . . ?
B6 B10 B9 107.8(4) . . ?
B5 B10 B9 60.2(3) . . ?
B6 B10 B7 59.5(3) . . ?
B5 B10 B7 107.8(4) . . ?
B9 B10 B7 107.8(4) . . ?
B6 B10 B8 107.1(4) . . ?
B5 B10 B8 107.3(4) . . ?
B9 B10 B8 59.3(3) . . ?
B7 B10 B8 60.1(3) . . ?
B6 B10 S1 120.4(3) . . ?
B5 B10 S1 127.4(3) . . ?
B9 B10 S1 126.7(3) . . ?
B7 B10 S1 115.2(3) . . ?
B8 B10 S1 119.7(3) . . ?
C13 B11 C12 101.1(4) . . ?
C13 B11 B13 105.4(4) . . ?
C12 B11 B13 59.0(3) . . ?
C13 B11 B12 58.3(3) . . ?
C12 B11 B12 58.4(3) . . ?
B13 B11 B12 108.3(4) . . ?
C13 B11 B14 59.1(3) . . ?
C12 B11 B14 104.7(4) . . ?
B13 B11 B14 60.1(3) . . ?
B12 B11 B14 107.9(4) . . ?
C13 B11 H11X 125.3 . . ?
C12 B11 H11X 125.6 . . ?
B13 B11 H11X 121.6 . . ?
B12 B11 H11X 121.5 . . ?
B14 B11 H11X 122.0 . . ?
C13 B12 C12 100.8(4) . . ?
C13 B12 B19 59.7(3) . . ?
C12 B12 B19 105.5(4) . . ?
C13 B12 B15 105.9(4) . . ?
C12 B12 B15 59.5(3) . . ?
B19 B12 B15 60.5(3) . . ?
C13 B12 B11 57.9(3) . . ?
C12 B12 B11 58.5(3) . . ?
B19 B12 B11 108.6(4) . . ?
B15 B12 B11 109.0(4) . . ?
C13 B12 H12X 125.4 . . ?
C12 B12 H12X 125.5 . . ?
B19 B12 H12X 121.3 . . ?
B15 B12 H12X 121.0 . . ?
B11 B12 H12X 121.3 . . ?
C12 B13 B11 58.3(3) . . ?
C12 B13 B14 104.0(4) . . ?
B11 B13 B14 60.0(3) . . ?
C12 B13 B17 103.7(4) . . ?
B11 B13 B17 107.4(4) . . ?
B14 B13 B17 59.8(3) . . ?
C12 B13 B16 58.2(3) . . ?
B11 B13 B16 107.4(4) . . ?
B14 B13 B16 107.6(4) . . ?
B17 B13 B16 59.8(3) . . ?
C12 B13 H13X 125.5 . . ?
B11 B13 H13X 121.8 . . ?
B14 B13 H13X 122.5 . . ?
B17 B13 H13X 122.8 . . ?
B16 B13 H13X 121.8 . . ?
C13 B14 B18 59.2(3) . . ?
C13 B14 B11 57.6(3) . . ?
B18 B14 B11 107.6(4) . . ?
C13 B14 B17 104.7(4) . . ?
B18 B14 B17 60.0(3) . . ?
B11 B14 B17 107.8(4) . . ?
C13 B14 B13 104.0(4) . . ?
B18 B14 B13 108.4(4) . . ?
B11 B14 B13 59.9(3) . . ?
B17 B14 B13 60.3(3) . . ?
C13 B14 H14X 125.2 . . ?
B18 B14 H14X 121.2 . . ?
B11 B14 H14X 122.1 . . ?
B17 B14 H14X 122.2 . . ?
B13 B14 H14X 122.3 . . ?
C12 B15 B12 58.2(3) . . ?
C12 B15 B19 103.7(4) . . ?
B12 B15 B19 59.5(3) . . ?
C12 B15 B20 103.4(4) . . ?
B12 B15 B20 107.2(4) . . ?
B19 B15 B20 60.2(3) . . ?
C12 B15 B16 58.1(3) . . ?
B12 B15 B16 107.3(4) . . ?
B19 B15 B16 108.0(4) . . ?
B20 B15 B16 59.8(3) . . ?
C12 B15 H15X 125.7 . . ?
B12 B15 H15X 122.1 . . ?
B19 B15 H15X 122.4 . . ?
B20 B15 H15X 122.8 . . ?
B16 B15 H15X 121.6 . . ?
C12 B16 B20 104.1(4) . . ?
C12 B16 B17 103.7(4) . . ?
B20 B16 B17 59.5(3) . . ?
C12 B16 B15 58.9(3) . . ?
B20 B16 B15 60.0(3) . . ?
B17 B16 B15 107.6(4) . . ?
C12 B16 B13 58.3(3) . . ?
B20 B16 B13 107.5(4) . . ?
B17 B16 B13 59.8(3) . . ?
B15 B16 B13 108.1(4) . . ?
C12 B16 H16X 125.2 . . ?
B20 B16 H16X 122.8 . . ?
B17 B16 H16X 122.9 . . ?
B15 B16 H16X 121.3 . . ?
B13 B16 H16X 121.6 . . ?
B18 B17 B20 60.3(3) . . ?
B18 B17 B14 59.4(3) . . ?
B20 B17 B14 108.1(4) . . ?
B18 B17 B13 107.5(4) . . ?
B20 B17 B13 108.5(4) . . ?
B14 B17 B13 59.9(3) . . ?
B18 B17 B16 108.1(4) . . ?
B20 B17 B16 60.1(3) . . ?
B14 B17 B16 108.3(4) . . ?
B13 B17 B16 60.5(3) . . ?
B18 B17 H17X 122.0 . . ?
B20 B17 H17X 121.3 . . ?
B14 B17 H17X 121.9 . . ?
B13 B17 H17X 121.6 . . ?
B16 B17 H17X 121.4 . . ?
C13 B18 B14 58.9(3) . . ?
C13 B18 B17 104.8(4) . . ?
B14 B18 B17 60.6(3) . . ?
C13 B18 B20 104.6(4) . . ?
B14 B18 B20 108.7(4) . . ?
B17 B18 B20 60.0(3) . . ?
C13 B18 B19 58.8(3) . . ?
B14 B18 B19 108.9(4) . . ?
B17 B18 B19 108.5(4) . . ?
B20 B18 B19 60.2(3) . . ?
C13 B18 H18X 124.9 . . ?
B14 B18 H18X 120.8 . . ?
B17 B18 H18X 122.2 . . ?
B20 B18 H18X 122.3 . . ?
B19 B18 H18X 121.0 . . ?
C13 B19 B12 57.9(3) . . ?
C13 B19 B15 104.1(4) . . ?
B12 B19 B15 60.0(3) . . ?
C13 B19 B18 58.4(3) . . ?
B12 B19 B18 107.0(4) . . ?
B15 B19 B18 107.8(4) . . ?
C13 B19 B20 103.9(4) . . ?
B12 B19 B20 107.5(4) . . ?
B15 B19 B20 60.1(3) . . ?
B18 B19 B20 59.7(3) . . ?
C13 B19 H19X 125.4 . . ?
B12 B19 H19X 122.1 . . ?
B15 B19 H19X 122.3 . . ?
B18 B19 H19X 121.9 . . ?
B20 B19 H19X 122.6 . . ?
B17 B20 B18 59.7(3) . . ?
B17 B20 B16 60.3(3) . . ?
B18 B20 B16 107.8(4) . . ?
B17 B20 B15 108.5(4) . . ?
B18 B20 B15 107.7(4) . . ?
B16 B20 B15 60.3(3) . . ?
B17 B20 B19 108.2(4) . . ?
B18 B20 B19 60.1(3) . . ?
B16 B20 B19 108.0(4) . . ?
B15 B20 B19 59.7(3) . . ?
B17 B20 S2 113.4(3) . . ?
B18 B20 S2 119.0(3) . . ?
B16 B20 S2 119.1(3) . . ?
B15 B20 S2 128.2(3) . . ?
B19 B20 S2 128.0(4) . . ?
C16 S3 B30 106.8(2) . . ?
C17 S4 B40 107.9(2) . . ?
C20 O4 C21 119.0(6) . . ?
C20F O4F C21F 123.4(9) . . ?
C16 N5 C18 113.8(4) . . ?
C16 N6 C17 113.3(4) . . ?
C17 N7 C18 114.7(4) . . ?
C18 N8 C19F 123.9(4) . . ?
C18 N8 C19 123.9(4) . . ?
C18 N8 H1N8 118.0 . . ?
C19 N8 H1N8 118.0 . . ?
B21 C14 B22 64.0(3) . . ?
B21 C14 B26 114.8(4) . . ?
B22 C14 B26 114.8(4) . . ?
B21 C14 B23 62.3(3) . . ?
B22 C14 B23 115.4(4) . . ?
B26 C14 B23 62.9(3) . . ?
B21 C14 B25 116.4(4) . . ?
B22 C14 B25 62.8(3) . . ?
B26 C14 B25 63.1(3) . . ?
B23 C14 B25 115.8(4) . . ?
B21 C14 H14 117.0 . . ?
B22 C14 H14 117.2 . . ?
B26 C14 H14 117.8 . . ?
B23 C14 H14 117.5 . . ?
B25 C14 H14 116.7 . . ?
B22 C15 B21 64.1(3) . . ?
B22 C15 B28 114.4(4) . . ?
B21 C15 B28 114.4(4) . . ?
B22 C15 B29 62.7(3) . . ?
B21 C15 B29 116.2(4) . . ?
B28 C15 B29 62.7(3) . . ?
B22 C15 B24 115.3(4) . . ?
B21 C15 B24 62.1(3) . . ?
B28 C15 B24 62.8(3) . . ?
B29 C15 B24 115.4(4) . . ?
B22 C15 H15 117.2 . . ?
B21 C15 H15 117.1 . . ?
B28 C15 H15 118.2 . . ?
B29 C15 H15 117.0 . . ?
B24 C15 H15 117.6 . . ?
N5 C16 N6 127.3(4) . . ?
N5 C16 S3 120.4(3) . . ?
N6 C16 S3 112.3(3) . . ?
N7 C17 N6 126.1(4) . . ?
N7 C17 S4 112.8(3) . . ?
N6 C17 S4 121.1(3) . . ?
N8 C18 N7 116.7(4) . . ?
N8 C18 N5 118.4(4) . . ?
N7 C18 N5 124.9(4) . . ?
N8 C19 C20 110.3(4) . . ?
N8 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N8 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O3 C20 O4 127.0(7) . . ?
O3 C20 C19 124.1(7) . . ?
O4 C20 C19 108.9(6) . . ?
C22 C21 C24 113.3(8) . . ?
C22 C21 O4 105.0(7) . . ?
C24 C21 O4 101.4(7) . . ?
C22 C21 C23 114.9(8) . . ?
C24 C21 C23 113.9(8) . . ?
O4 C21 C23 106.8(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C19F C20F 111.3(6) . . ?
N8 C19F H19C 109.4 . . ?
C20F C19F H19C 109.4 . . ?
N8 C19F H19D 109.4 . . ?
C20F C19F H19D 109.4 . . ?
H19C C19F H19D 108.0 . . ?
O3F C20F O4F 124.1(10) . . ?
O3F C20F C19F 123.5(10) . . ?
O4F C20F C19F 112.4(9) . . ?
C23F C21F O4F 101.5(9) . . ?
C23F C21F C22F 120.5(10) . . ?
O4F C21F C22F 98.7(9) . . ?
C23F C21F C24F 117.0(10) . . ?
O4F C21F C24F 107.7(9) . . ?
C22F C21F C24F 108.6(9) . . ?
C21F C22F H22D 109.5 . . ?
C21F C22F H22E 109.5 . . ?
H22D C22F H22E 109.5 . . ?
C21F C22F H22F 109.5 . . ?
H22D C22F H22F 109.5 . . ?
H22E C22F H22F 109.5 . . ?
C21F C23F H23D 109.5 . . ?
C21F C23F H23E 109.5 . . ?
H23D C23F H23E 109.5 . . ?
C21F C23F H23F 109.5 . . ?
H23D C23F H23F 109.5 . . ?
H23E C23F H23F 109.5 . . ?
C21F C24F H24D 109.5 . . ?
C21F C24F H24E 109.5 . . ?
H24D C24F H24E 109.5 . . ?
C21F C24F H24F 109.5 . . ?
H24D C24F H24F 109.5 . . ?
H24E C24F H24F 109.5 . . ?
B31 C25 B36 114.7(4) . . ?
B31 C25 B33 62.3(3) . . ?
B36 C25 B33 62.9(3) . . ?
B31 C25 B32 63.7(3) . . ?
B36 C25 B32 115.1(4) . . ?
B33 C25 B32 115.3(4) . . ?
B31 C25 B35 115.8(4) . . ?
B36 C25 B35 62.9(3) . . ?
B33 C25 B35 115.3(4) . . ?
B32 C25 B35 62.9(3) . . ?
B31 C25 H25 117.3 . . ?
B36 C25 H25 117.7 . . ?
B33 C25 H25 117.6 . . ?
B32 C25 H25 117.1 . . ?
B35 C25 H25 117.1 . . ?
B31 C26 B34 62.3(3) . . ?
B31 C26 B32 63.7(3) . . ?
B34 C26 B32 115.5(4) . . ?
B31 C26 B38 114.2(4) . . ?
B34 C26 B38 62.9(3) . . ?
B32 C26 B38 114.3(4) . . ?
B31 C26 B39 115.0(4) . . ?
B34 C26 B39 115.2(4) . . ?
B32 C26 B39 62.3(3) . . ?
B38 C26 B39 62.6(3) . . ?
B31 C26 H26 117.6 . . ?
B34 C26 H26 117.3 . . ?
B32 C26 H26 117.4 . . ?
B38 C26 H26 118.1 . . ?
B39 C26 H26 117.7 . . ?
C15 B21 C14 100.3(4) . . ?
C15 B21 B24 59.5(3) . . ?
C14 B21 B24 104.9(4) . . ?
C15 B21 B23 105.0(4) . . ?
C14 B21 B23 59.1(3) . . ?
B24 B21 B23 60.0(3) . . ?
C15 B21 B22 57.8(3) . . ?
C14 B21 B22 58.0(3) . . ?
B24 B21 B22 108.0(4) . . ?
B23 B21 B22 107.8(4) . . ?
C15 B21 H21X 125.7 . . ?
C14 B21 H21X 125.8 . . ?
B24 B21 H21X 121.6 . . ?
B23 B21 H21X 121.8 . . ?
B22 B21 H21X 121.8 . . ?
C15 B22 C14 100.5(4) . . ?
C15 B22 B29 59.3(3) . . ?
C14 B22 B29 105.5(4) . . ?
C15 B22 B25 106.0(4) . . ?
C14 B22 B25 59.1(3) . . ?
B29 B22 B25 61.3(3) . . ?
C15 B22 B21 58.1(3) . . ?
C14 B22 B21 58.0(3) . . ?
B29 B22 B21 108.4(4) . . ?
B25 B22 B21 108.4(4) . . ?
C15 B22 H22X 125.5 . . ?
C14 B22 H22X 125.8 . . ?
B29 B22 H22X 121.1 . . ?
B25 B22 H22X 121.0 . . ?
B21 B22 H22X 121.6 . . ?
C14 B23 B21 58.6(3) . . ?
C14 B23 B24 104.5(4) . . ?
B21 B23 B24 60.0(3) . . ?
C14 B23 B26 58.5(3) . . ?
B21 B23 B26 108.1(4) . . ?
B24 B23 B26 108.5(4) . . ?
C14 B23 B27 104.3(4) . . ?
B21 B23 B27 108.1(4) . . ?
B24 B23 B27 60.3(3) . . ?
B26 B23 B27 60.1(3) . . ?
C14 B23 H23X 125.2 . . ?
B21 B23 H23X 121.4 . . ?
B24 B23 H23X 122.2 . . ?
B26 B23 H23X 121.3 . . ?
B27 B23 H23X 122.3 . . ?
C15 B24 B21 58.4(3) . . ?
C15 B24 B23 104.1(4) . . ?
B21 B24 B23 60.0(3) . . ?
C15 B24 B27 104.0(4) . . ?
B21 B24 B27 108.4(4) . . ?
B23 B24 B27 60.6(3) . . ?
C15 B24 B28 58.2(3) . . ?
B21 B24 B28 107.5(4) . . ?
B23 B24 B28 107.7(4) . . ?
B27 B24 B28 59.5(3) . . ?
C15 B24 H24X 125.5 . . ?
B21 B24 H24X 121.4 . . ?
B23 B24 H24X 122.3 . . ?
B27 B24 H24X 122.3 . . ?
B28 B24 H24X 121.9 . . ?
C14 B25 B22 58.1(3) . . ?
C14 B25 B26 58.1(3) . . ?
B22 B25 B26 106.8(4) . . ?
C14 B25 B30 103.9(4) . . ?
B22 B25 B30 107.2(4) . . ?
B26 B25 B30 60.0(3) . . ?
C14 B25 B29 103.2(4) . . ?
B22 B25 B29 59.2(3) . . ?
B26 B25 B29 107.1(4) . . ?
B30 B25 B29 59.8(3) . . ?
C14 B25 H25X 125.6 . . ?
B22 B25 H25X 122.2 . . ?
B26 B25 H25X 122.0 . . ?
B30 B25 H25X 122.5 . . ?
B29 B25 H25X 123.2 . . ?
C14 B26 B23 58.7(3) . . ?
C14 B26 B27 104.5(4) . . ?
B23 B26 B27 60.2(3) . . ?
C14 B26 B25 58.8(3) . . ?
B23 B26 B25 108.8(4) . . ?
B27 B26 B25 108.7(4) . . ?
C14 B26 B30 104.6(4) . . ?
B23 B26 B30 108.8(4) . . ?
B27 B26 B30 60.4(3) . . ?
B25 B26 B30 60.2(3) . . ?
C14 B26 H26X 125.1 . . ?
B23 B26 H26X 121.0 . . ?
B27 B26 H26X 122.2 . . ?
B25 B26 H26X 121.0 . . ?
B30 B26 H26X 122.1 . . ?
B28 B27 B24 60.3(3) . . ?
B28 B27 B26 107.6(4) . . ?
B24 B27 B26 107.2(4) . . ?
B28 B27 B23 107.2(4) . . ?
B24 B27 B23 59.2(3) . . ?
B26 B27 B23 59.7(3) . . ?
B28 B27 B30 60.5(3) . . ?
B24 B27 B30 108.8(4) . . ?
B26 B27 B30 59.9(3) . . ?
B23 B27 B30 108.0(4) . . ?
B28 B27 H27X 121.8 . . ?
B24 B27 H27X 121.8 . . ?
B26 B27 H27X 122.3 . . ?
B23 B27 H27X 122.4 . . ?
B30 B27 H27X 121.1 . . ?
C15 B28 B27 105.1(4) . . ?
C15 B28 B29 59.0(3) . . ?
B27 B28 B29 109.2(4) . . ?
C15 B28 B24 59.0(3) . . ?
B27 B28 B24 60.2(3) . . ?
B29 B28 B24 109.2(4) . . ?
C15 B28 B30 105.0(4) . . ?
B27 B28 B30 60.7(3) . . ?
B29 B28 B30 60.3(3) . . ?
B24 B28 B30 108.9(4) . . ?
C15 B28 H28X 124.8 . . ?
B27 B28 H28X 121.8 . . ?
B29 B28 H28X 120.7 . . ?
B24 B28 H28X 120.9 . . ?
B30 B28 H28X 122.0 . . ?
C15 B29 B22 58.0(3) . . ?
C15 B29 B28 58.3(3) . . ?
B22 B29 B28 106.9(4) . . ?
C15 B29 B30 104.5(4) . . ?
B22 B29 B30 107.3(4) . . ?
B28 B29 B30 60.3(3) . . ?
C15 B29 B25 103.6(4) . . ?
B22 B29 B25 59.5(3) . . ?
B28 B29 B25 107.4(4) . . ?
B30 B29 B25 59.7(3) . . ?
C15 B29 H29X 125.3 . . ?
B22 B29 H29X 122.2 . . ?
B28 B29 H29X 121.8 . . ?
B30 B29 H29X 122.3 . . ?
B25 B29 H29X 122.9 . . ?
B26 B30 B25 59.8(3) . . ?
B26 B30 B29 107.5(4) . . ?
B25 B30 B29 60.5(3) . . ?
B26 B30 B28 106.1(4) . . ?
B25 B30 B28 107.3(4) . . ?
B29 B30 B28 59.4(3) . . ?
B26 B30 B27 59.6(3) . . ?
B25 B30 B27 107.8(4) . . ?
B29 B30 B27 107.1(4) . . ?
B28 B30 B27 58.9(3) . . ?
B26 B30 S3 120.1(3) . . ?
B25 B30 S3 127.1(3) . . ?
B29 B30 S3 127.3(3) . . ?
B28 B30 S3 120.5(3) . . ?
B27 B30 S3 115.3(3) . . ?
C25 B31 C26 101.3(4) . . ?
C25 B31 B33 59.3(3) . . ?
C26 B31 B33 105.4(4) . . ?
C25 B31 B34 105.5(4) . . ?
C26 B31 B34 59.0(3) . . ?
B33 B31 B34 60.5(3) . . ?
C25 B31 B32 58.7(3) . . ?
C26 B31 B32 58.4(3) . . ?
B33 B31 B32 108.7(4) . . ?
B34 B31 B32 108.4(4) . . ?
C25 B31 H31X 125.2 . . ?
C26 B31 H31X 125.5 . . ?
B33 B31 H31X 121.4 . . ?
B34 B31 H31X 121.6 . . ?
B32 B31 H31X 121.2 . . ?
C26 B32 C25 100.1(4) . . ?
C26 B32 B39 59.5(3) . . ?
C25 B32 B39 104.8(4) . . ?
C26 B32 B35 105.3(4) . . ?
C25 B32 B35 58.7(3) . . ?
B39 B32 B35 60.6(3) . . ?
C26 B32 B31 57.9(3) . . ?
C25 B32 B31 57.6(3) . . ?
B39 B32 B31 107.9(4) . . ?
B35 B32 B31 107.4(4) . . ?
C26 B32 H32X 125.6 . . ?
C25 B32 H32X 126.1 . . ?
B39 B32 H32X 121.5 . . ?
B35 B32 H32X 121.8 . . ?
B31 B32 H32X 122.1 . . ?
C25 B33 B31 58.5(3) . . ?
C25 B33 B34 104.3(4) . . ?
B31 B33 B34 59.8(3) . . ?
C25 B33 B37 104.5(4) . . ?
B31 B33 B37 108.5(4) . . ?
B34 B33 B37 60.8(3) . . ?
C25 B33 B36 58.4(3) . . ?
B31 B33 B36 107.9(4) . . ?
B34 B33 B36 108.6(4) . . ?
B37 B33 B36 60.1(3) . . ?
C25 B33 H33X 125.3 . . ?
B31 B33 H33X 121.5 . . ?
B34 B33 H33X 122.1 . . ?
B37 B33 H33X 122.0 . . ?
B36 B33 H33X 121.4 . . ?
C26 B34 B31 58.7(3) . . ?
C26 B34 B33 104.5(4) . . ?
B31 B34 B33 59.7(3) . . ?
C26 B34 B38 58.6(3) . . ?
B31 B34 B38 107.7(4) . . ?
B33 B34 B38 107.7(4) . . ?
C26 B34 B37 104.7(4) . . ?
B31 B34 B37 107.4(4) . . ?
B33 B34 B37 59.6(3) . . ?
B38 B34 B37 60.2(3) . . ?
C26 B34 H34X 124.7 . . ?
B31 B34 H34X 121.8 . . ?
B33 B34 H34X 122.7 . . ?
B38 B34 H34X 121.5 . . ?
B37 B34 H34X 122.5 . . ?
C25 B35 B40 103.7(4) . . ?
C25 B35 B36 58.0(3) . . ?
B40 B35 B36 60.0(3) . . ?
C25 B35 B32 58.4(3) . . ?
B40 B35 B32 107.4(4) . . ?
B36 B35 B32 107.3(4) . . ?
C25 B35 B39 103.6(4) . . ?
B40 B35 B39 60.2(3) . . ?
B36 B35 B39 107.8(4) . . ?
B32 B35 B39 59.3(3) . . ?
C25 B35 H35X 125.6 . . ?
B40 B35 H35X 122.6 . . ?
B36 B35 H35X 121.7 . . ?
B32 B35 H35X 122.0 . . ?
B39 B35 H35X 122.7 . . ?
C25 B36 B33 58.7(3) . . ?
C25 B36 B37 104.6(4) . . ?
B33 B36 B37 59.8(3) . . ?
C25 B36 B40 104.4(4) . . ?
B33 B36 B40 108.0(4) . . ?
B37 B36 B40 60.3(3) . . ?
C25 B36 B35 59.1(3) . . ?
B33 B36 B35 108.7(4) . . ?
B37 B36 B35 108.6(4) . . ?
B40 B36 B35 59.8(3) . . ?
C25 B36 H36X 124.9 . . ?
B33 B36 H36X 121.3 . . ?
B37 B36 H36X 122.2 . . ?
B40 B36 H36X 122.5 . . ?
B35 B36 H36X 120.9 . . ?
B33 B37 B36 60.1(3) . . ?
B33 B37 B40 107.9(4) . . ?
B36 B37 B40 59.9(3) . . ?
B33 B37 B38 107.1(4) . . ?
B36 B37 B38 107.6(4) . . ?
B40 B37 B38 60.0(3) . . ?
B33 B37 B34 59.6(3) . . ?
B36 B37 B34 107.6(4) . . ?
B40 B37 B34 107.7(4) . . ?
B38 B37 B34 59.5(3) . . ?
B33 B37 H37X 122.0 . . ?
B36 B37 H37X 121.8 . . ?
B40 B37 H37X 121.7 . . ?
B38 B37 H37X 122.2 . . ?
B34 B37 H37X 122.1 . . ?
C26 B38 B34 58.4(3) . . ?
C26 B38 B39 59.3(3) . . ?
B34 B38 B39 108.8(4) . . ?
C26 B38 B40 104.8(4) . . ?
B34 B38 B40 108.2(4) . . ?
B39 B38 B40 60.2(3) . . ?
C26 B38 B37 104.6(4) . . ?
B34 B38 B37 60.3(3) . . ?
B39 B38 B37 108.5(4) . . ?
B40 B38 B37 59.8(3) . . ?
C26 B38 H38X 124.8 . . ?
B34 B38 H38X 121.2 . . ?
B39 B38 H38X 120.8 . . ?
B40 B38 H38X 122.4 . . ?
B37 B38 H38X 122.3 . . ?
C26 B39 B32 58.3(3) . . ?
C26 B39 B38 58.1(3) . . ?
B32 B39 B38 107.3(4) . . ?
C26 B39 B40 103.9(4) . . ?
B32 B39 B40 107.3(4) . . ?
B38 B39 B40 60.1(3) . . ?
C26 B39 B35 104.0(4) . . ?
B32 B39 B35 60.1(3) . . ?
B38 B39 B35 107.5(4) . . ?
B40 B39 B35 59.3(3) . . ?
C26 B39 H39X 125.4 . . ?
B32 B39 H39X 121.8 . . ?
B38 B39 H39X 121.8 . . ?
B40 B39 H39X 122.8 . . ?
B35 B39 H39X 122.7 . . ?
B35 B40 B36 60.2(3) . . ?
B35 B40 B37 108.5(4) . . ?
B36 B40 B37 59.7(3) . . ?
B35 B40 B38 108.0(4) . . ?
B36 B40 B38 107.5(4) . . ?
B37 B40 B38 60.1(3) . . ?
B35 B40 B39 60.5(3) . . ?
B36 B40 B39 108.3(4) . . ?
B37 B40 B39 108.3(4) . . ?
B38 B40 B39 59.7(3) . . ?
B35 B40 S4 128.3(3) . . ?
B36 B40 S4 119.2(3) . . ?
B37 B40 S4 113.0(3) . . ?
B38 B40 S4 118.8(3) . . ?
B39 B40 S4 128.0(3) . . ?
Cl3 C27 Cl2 111.1(3) . . ?
Cl3 C27 Cl1 110.3(3) . . ?
Cl2 C27 Cl1 109.1(3) . . ?
Cl3 C27 H27 108.8 . . ?
Cl2 C27 H27 108.8 . . ?
Cl1 C27 H27 108.8 . . ?
Cl5 C28 Cl4 112.6(8) . . ?
Cl5 C28 Cl6 111.7(8) . . ?
Cl4 C28 Cl6 112.1(8) . . ?
Cl5 C28 H28 106.6 . . ?
Cl4 C28 H28 106.6 . . ?
Cl6 C28 H28 106.6 . . ?
Cl4F C28F Cl5F 107.0(10) . . ?
Cl4F C28F Cl6F 109.3(11) . . ?
Cl5F C28F Cl6F 109.3(11) . . ?
Cl4F C28F H28F 110.4 . . ?
Cl5F C28F H28F 110.4 . . ?
Cl6F C28F H28F 110.4 . . ?
Cl4G C28G Cl5G 109.5(17) . . ?
Cl4G C28G Cl6G 108.3(17) . . ?
Cl5G C28G Cl6G 109.4(17) . . ?
Cl4G C28G H28G 109.9 . . ?
Cl5G C28G H28G 109.9 . . ?
Cl6G C28G H28G 109.9 . . ?
Cl4H C28H Cl5H 109.0(17) . . ?
Cl4H C28H Cl6H 108.9(17) . . ?
Cl5H C28H Cl6H 110.5(18) . . ?
Cl4H C28H H28H 109.5 . . ?
Cl5H C28H H28H 109.5 . . ?
Cl6H C28H H28H 109.5 . . ?
Cl8 C29 Cl9 107.9(14) . . ?
Cl8 C29 Cl7 103.3(13) . . ?
Cl9 C29 Cl7 105.0(13) . . ?
Cl8 C29 H29 113.3 . . ?
Cl9 C29 H29 113.3 . . ?
Cl7 C29 H29 113.3 . . ?
Cl8F C29F Cl9F 103.0(14) . . ?
Cl8F C29F Cl7F 104.5(15) . . ?
Cl9F C29F Cl7F 105.8(15) . . ?
Cl8F C29F H29F 114.1 . . ?
Cl9F C29F H29F 114.1 . . ?
Cl7F C29F H29F 114.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H1N4 N3 0.88 2.06 2.938(5) 172.6 3_576 yes
N8 H1N8 N7 0.88 2.08 2.960(5) 177.7 3_666 yes

_refine_diff_density_max         1.085
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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 
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data_SP1_x2952fin
_database_code_depnum_ccdc_archive 'CCDC 1958036'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H41 B10 Cl N4 O7 S'
_chemical_formula_sum            'C23 H41 B10 Cl N4 O7 S'
_chemical_formula_weight         661.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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'
H H 0.0000 0.0000 '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                   11.9441(2)
_cell_length_b                   11.0847(2)
_cell_length_c                   13.6080(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.622(2)
_cell_angle_gamma                90
_cell_volume                     1750.98(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.3860
_cell_measurement_theta_max      31.9890

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            25654
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11515
_reflns_number_gt                10040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.872
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Carbaborane carbon atoms localized from bond length and displacement
 parameter analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.1978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.056(18)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11515
_refine_ls_number_parameters     579
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.82372(5) 0.91359(5) 0.66351(6) 0.04393(16) Uani 1 1 d . . . . .
S1 S 1.06646(4) 0.54891(5) 0.82392(4) 0.02661(11) Uani 1 1 d . . . . .
O1 O 0.59423(14) 0.48999(13) 0.93645(11) 0.0301(3) Uani 1 1 d . . . . .
O2 O 0.63459(12) 0.29419(12) 0.91211(10) 0.0228(3) Uani 1 1 d . . . . .
O3 O 0.46292(12) 0.51770(12) 0.56383(10) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.29282(12) 0.66964(15) 0.61956(11) 0.0285(3) Uani 1 1 d . . . . .
O5 O 0.22159(12) 0.65881(14) 0.45099(10) 0.0255(3) Uani 1 1 d . . . . .
O6 O 0.49531(13) 0.70179(14) 0.38931(11) 0.0288(3) Uani 1 1 d . . . . .
O7 O 0.57094(13) 0.51997(14) 0.44360(12) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.93262(16) 0.72365(17) 0.74645(15) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.83511(13) 0.54842(16) 0.78527(11) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.72757(15) 0.72480(15) 0.71777(13) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.63554(13) 0.55254(16) 0.75145(11) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.99644(19) 0.1574(2) 0.76092(18) 0.0299(4) Uani 1 1 d . . . . .
C2 C 1.0143(2) 0.1875(3) 0.95374(18) 0.0400(6) Uani 1 1 d . . . . .
C3 C 0.92825(17) 0.60980(18) 0.78093(14) 0.0223(4) Uani 1 1 d . . . . .
C4 C 0.82851(18) 0.77084(18) 0.71631(16) 0.0275(4) Uani 1 1 d . . . . .
C5 C 0.73487(16) 0.60904(17) 0.75211(14) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.63367(17) 0.42577(18) 0.77885(14) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.61827(15) 0.41021(18) 0.88586(14) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.61979(17) 0.25073(18) 1.01180(15) 0.0242(4) Uani 1 1 d . . . . .
C9 C 0.7065(2) 0.3109(2) 1.09664(17) 0.0349(5) Uani 1 1 d D . . . .
C10 C 0.6454(2) 0.1164(2) 1.00705(19) 0.0308(4) Uani 1 1 d . . . . .
C11 C 0.4957(2) 0.2703(2) 1.0179(2) 0.0360(5) Uani 1 1 d . . . . .
C12 C 0.52545(17) 0.61716(19) 0.72176(14) 0.0218(4) Uani 1 1 d . . . . .
C13 C 0.48804(16) 0.63424(17) 0.60812(14) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.38363(17) 0.71445(18) 0.57748(14) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.33308(17) 0.71037(18) 0.46197(15) 0.0228(4) Uani 1 1 d . . . . .
C16 C 0.40024(17) 0.63200(19) 0.40411(15) 0.0237(4) Uani 1 1 d . . . . .
C17 C 0.45745(17) 0.51862(18) 0.45997(15) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.18826(18) 0.6791(2) 0.54385(16) 0.0304(4) Uani 1 1 d . . . . .
C19 C 0.1077(3) 0.5793(4) 0.5569(2) 0.0523(8) Uani 1 1 d . . . . .
C20 C 0.1372(3) 0.8042(3) 0.5454(2) 0.0496(8) Uani 1 1 d . . . . .
C21 C 0.58259(19) 0.6187(2) 0.37924(16) 0.0311(5) Uani 1 1 d . . . . .
C22 C 0.5635(3) 0.5738(4) 0.2708(2) 0.0482(7) Uani 1 1 d . . . . .
C23 C 0.6985(2) 0.6781(3) 0.4180(2) 0.0414(6) Uani 1 1 d . . . . .
B1 B 1.0413(3) 0.0834(3) 0.8717(3) 0.0407(7) Uani 1 1 d . . . . .
B2 B 0.9124(2) 0.1719(3) 0.8448(2) 0.0322(5) Uani 1 1 d . . . . .
B3 B 1.1414(2) 0.1521(3) 0.8132(2) 0.0364(6) Uani 1 1 d . . . . .
B4 B 1.1536(2) 0.1726(3) 0.9434(2) 0.0437(7) Uani 1 1 d . . . . .
B5 B 0.93341(19) 0.2944(2) 0.76899(17) 0.0235(4) Uani 1 1 d . . . . .
B6 B 1.0752(2) 0.2823(2) 0.74961(18) 0.0254(4) Uani 1 1 d . . . . .
B7 B 1.1750(2) 0.2970(3) 0.8681(2) 0.0325(5) Uani 1 1 d . . . . .
B8 B 1.0945(2) 0.3157(3) 0.9618(2) 0.0375(6) Uani 1 1 d . . . . .
B9 B 0.9453(2) 0.3153(2) 0.90077(18) 0.0293(5) Uani 1 1 d . . . . .
B10 B 1.04573(19) 0.3848(2) 0.84099(17) 0.0244(4) Uani 1 1 d . . . . .
H1X H 1.027(3) -0.010(3) 0.879(2) 0.047(8) Uiso 1 1 d . . . . .
H2X H 0.834(2) 0.130(2) 0.8356(19) 0.029(6) Uiso 1 1 d . . . . .
H3X H 1.196(3) 0.100(3) 0.777(2) 0.048(8) Uiso 1 1 d . . . . .
H4X H 1.213(3) 0.129(3) 1.004(2) 0.048(8) Uiso 1 1 d . . . . .
H5X H 0.864(2) 0.319(2) 0.7124(19) 0.025(6) Uiso 1 1 d . . . . .
H6X H 1.088(2) 0.304(2) 0.679(2) 0.034(7) Uiso 1 1 d . . . . .
H7X H 1.257(3) 0.340(3) 0.876(2) 0.044(8) Uiso 1 1 d . . . . .
H8X H 1.124(2) 0.365(2) 1.033(2) 0.038(7) Uiso 1 1 d . . . . .
H9X H 0.884(2) 0.358(2) 0.9345(19) 0.030(7) Uiso 1 1 d . . . . .
H1 H 0.964(2) 0.111(3) 0.698(2) 0.035(7) Uiso 1 1 d . . . . .
H2 H 0.991(3) 0.153(3) 1.010(2) 0.042(7) Uiso 1 1 d . . . . .
H6A H 0.569(2) 0.387(2) 0.7324(17) 0.017(5) Uiso 1 1 d . . . . .
H6B H 0.702(2) 0.389(2) 0.7741(18) 0.025(6) Uiso 1 1 d . . . . .
H9A H 0.706(2) 0.276(2) 1.1610(17) 0.039(7) Uiso 1 1 d D . . . .
H9B H 0.786(2) 0.302(3) 1.093(2) 0.053(9) Uiso 1 1 d D . . . .
H9C H 0.694(2) 0.395(2) 1.103(2) 0.051(9) Uiso 1 1 d D . . . .
H10A H 0.643(2) 0.082(2) 1.071(2) 0.038(7) Uiso 1 1 d . . . . .
H10B H 0.591(2) 0.083(2) 0.951(2) 0.034(7) Uiso 1 1 d . . . . .
H10C H 0.732(2) 0.105(2) 0.9985(19) 0.033(7) Uiso 1 1 d . . . . .
H11A H 0.485(3) 0.353(3) 1.024(2) 0.041(8) Uiso 1 1 d . . . . .
H11B H 0.481(3) 0.229(3) 1.080(3) 0.055(9) Uiso 1 1 d . . . . .
H11C H 0.441(3) 0.243(3) 0.957(3) 0.065(10) Uiso 1 1 d . . . . .
H12A H 0.4675(19) 0.574(2) 0.7441(16) 0.018(5) Uiso 1 1 d . . . . .
H12B H 0.535(2) 0.696(2) 0.7540(18) 0.025(6) Uiso 1 1 d . . . . .
H13 H 0.550(2) 0.667(2) 0.5817(17) 0.019(5) Uiso 1 1 d . . . . .
H14 H 0.405(2) 0.794(2) 0.5994(19) 0.029(6) Uiso 1 1 d . . . . .
H15 H 0.329(2) 0.788(2) 0.4371(18) 0.024(6) Uiso 1 1 d . . . . .
H16 H 0.3493(19) 0.610(2) 0.3418(17) 0.016(5) Uiso 1 1 d . . . . .
H17 H 0.420(2) 0.442(2) 0.4338(18) 0.021(6) Uiso 1 1 d . . . . .
H19A H 0.084(3) 0.590(3) 0.621(3) 0.064(10) Uiso 1 1 d . . . . .
H19B H 0.038(3) 0.581(3) 0.500(3) 0.056(9) Uiso 1 1 d . . . . .
H19C H 0.151(3) 0.508(3) 0.558(3) 0.056(10) Uiso 1 1 d . . . . .
H20A H 0.116(4) 0.817(4) 0.606(3) 0.080(12) Uiso 1 1 d . . . . .
H20B H 0.066(3) 0.806(3) 0.492(3) 0.065(10) Uiso 1 1 d . . . . .
H20C H 0.190(3) 0.860(3) 0.541(3) 0.052(10) Uiso 1 1 d . . . . .
H22A H 0.567(3) 0.644(4) 0.230(3) 0.073(12) Uiso 1 1 d . . . . .
H22B H 0.490(3) 0.537(3) 0.249(2) 0.054(9) Uiso 1 1 d . . . . .
H22C H 0.624(3) 0.518(3) 0.269(2) 0.057(9) Uiso 1 1 d . . . . .
H23A H 0.710(3) 0.748(3) 0.374(2) 0.049(9) Uiso 1 1 d . . . . .
H23B H 0.758(3) 0.619(3) 0.416(3) 0.068(11) Uiso 1 1 d . . . . .
H23C H 0.707(3) 0.707(3) 0.487(2) 0.044(8) 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
Cl1 C4 1.733(2) . ?
S1 C3 1.752(2) . ?
S1 B10 1.858(3) . ?
O1 C7 1.197(2) . ?
O2 C7 1.337(2) . ?
O2 C8 1.489(2) . ?
O3 C17 1.399(2) . ?
O3 C13 1.427(2) . ?
O4 C18 1.423(3) . ?
O4 C14 1.430(3) . ?
O5 C15 1.424(2) . ?
O5 C18 1.429(2) . ?
O6 C21 1.422(3) . ?
O6 C16 1.427(2) . ?
O7 C17 1.425(2) . ?
O7 C21 1.429(3) . ?
N1 C4 1.322(3) . ?
N1 C3 1.352(3) . ?
N2 C3 1.317(3) . ?
N2 C5 1.354(2) . ?
N3 C4 1.314(3) . ?
N3 C5 1.361(3) . ?
N4 C5 1.340(2) . ?
N4 C6 1.455(3) . ?
N4 C12 1.468(2) . ?
C1 B1 1.690(4) . ?
C1 B2 1.695(3) . ?
C1 B6 1.700(3) . ?
C1 B5 1.710(3) . ?
C1 B3 1.711(4) . ?
C1 H1 0.99(3) . ?
C2 B1 1.688(4) . ?
C2 B2 1.691(4) . ?
C2 B8 1.703(4) . ?
C2 B4 1.710(4) . ?
C2 B9 1.711(4) . ?
C2 H2 0.96(3) . ?
C6 C7 1.520(3) . ?
C6 H6A 0.98(2) . ?
C6 H6B 0.93(2) . ?
C8 C9 1.513(3) . ?
C8 C11 1.519(3) . ?
C8 C10 1.525(3) . ?
C9 H9A 0.96(2) . ?
C9 H9B 0.97(2) . ?
C9 H9C 0.95(2) . ?
C10 H10A 0.95(3) . ?
C10 H10B 0.95(3) . ?
C10 H10C 1.08(3) . ?
C11 H11A 0.93(3) . ?
C11 H11B 1.01(3) . ?
C11 H11C 0.98(4) . ?
C12 C13 1.517(3) . ?
C12 H12A 0.95(2) . ?
C12 H12B 0.97(2) . ?
C13 C14 1.508(3) . ?
C13 H13 0.97(2) . ?
C14 C15 1.546(3) . ?
C14 H14 0.95(3) . ?
C15 C16 1.522(3) . ?
C15 H15 0.92(3) . ?
C16 C17 1.543(3) . ?
C16 H16 0.95(2) . ?
C17 H17 0.99(2) . ?
C18 C19 1.504(4) . ?
C18 C20 1.518(4) . ?
C19 H19A 0.98(4) . ?
C19 H19B 0.99(3) . ?
C19 H19C 0.94(4) . ?
C20 H20A 0.93(4) . ?
C20 H20B 0.98(4) . ?
C20 H20C 0.90(3) . ?
C21 C23 1.512(3) . ?
C21 C22 1.523(3) . ?
C22 H22A 0.96(4) . ?
C22 H22B 0.95(3) . ?
C22 H22C 0.95(3) . ?
C23 H23A 1.01(3) . ?
C23 H23B 0.97(4) . ?
C23 H23C 0.98(3) . ?
B1 B3 1.759(4) . ?
B1 B4 1.764(5) . ?
B1 B2 1.789(4) . ?
B1 H1X 1.06(3) . ?
B2 B5 1.759(3) . ?
B2 B9 1.767(4) . ?
B2 H2X 1.02(3) . ?
B3 B4 1.759(5) . ?
B3 B6 1.770(3) . ?
B3 B7 1.777(4) . ?
B3 H3X 1.08(3) . ?
B4 B7 1.773(4) . ?
B4 B8 1.777(5) . ?
B4 H4X 1.07(3) . ?
B5 B10 1.773(3) . ?
B5 B6 1.779(3) . ?
B5 B9 1.780(3) . ?
B5 H5X 1.03(3) . ?
B6 B7 1.773(4) . ?
B6 B10 1.779(3) . ?
B6 H6X 1.04(3) . ?
B7 B8 1.779(4) . ?
B7 B10 1.788(3) . ?
B7 H7X 1.07(3) . ?
B8 B9 1.781(4) . ?
B8 B10 1.782(3) . ?
B8 H8X 1.09(3) . ?
B9 B10 1.776(3) . ?
B9 H9X 1.06(3) . ?

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
C3 S1 B10 106.04(10) . . ?
C7 O2 C8 120.91(15) . . ?
C17 O3 C13 112.03(14) . . ?
C18 O4 C14 107.68(15) . . ?
C15 O5 C18 107.00(15) . . ?
C21 O6 C16 106.75(16) . . ?
C17 O7 C21 109.73(15) . . ?
C4 N1 C3 111.51(18) . . ?
C3 N2 C5 114.73(17) . . ?
C4 N3 C5 112.74(17) . . ?
C5 N4 C6 121.11(16) . . ?
C5 N4 C12 120.54(16) . . ?
C6 N4 C12 118.35(15) . . ?
B1 C1 B2 63.82(15) . . ?
B1 C1 B6 114.2(2) . . ?
B2 C1 B6 114.30(18) . . ?
B1 C1 B5 115.22(19) . . ?
B2 C1 B5 62.18(14) . . ?
B6 C1 B5 62.88(13) . . ?
B1 C1 B3 62.31(16) . . ?
B2 C1 B3 115.16(19) . . ?
B6 C1 B3 62.52(15) . . ?
B5 C1 B3 114.94(19) . . ?
B1 C1 H1 119.5(16) . . ?
B2 C1 H1 116.6(16) . . ?
B6 C1 H1 117.3(16) . . ?
B5 C1 H1 115.0(16) . . ?
B3 C1 H1 119.8(16) . . ?
B1 C2 B2 63.94(17) . . ?
B1 C2 B8 114.88(19) . . ?
B2 C2 B8 114.79(18) . . ?
B1 C2 B4 62.54(19) . . ?
B2 C2 B4 115.5(2) . . ?
B8 C2 B4 62.76(18) . . ?
B1 C2 B9 115.84(18) . . ?
B2 C2 B9 62.57(15) . . ?
B8 C2 B9 62.87(16) . . ?
B4 C2 B9 115.28(19) . . ?
B1 C2 H2 112.9(19) . . ?
B2 C2 H2 111.9(18) . . ?
B8 C2 H2 123.6(19) . . ?
B4 C2 H2 120.2(18) . . ?
B9 C2 H2 117.9(18) . . ?
N2 C3 N1 126.86(18) . . ?
N2 C3 S1 121.70(15) . . ?
N1 C3 S1 111.43(15) . . ?
N3 C4 N1 129.88(19) . . ?
N3 C4 Cl1 114.84(16) . . ?
N1 C4 Cl1 115.26(16) . . ?
N4 C5 N2 118.83(17) . . ?
N4 C5 N3 116.96(17) . . ?
N2 C5 N3 124.21(17) . . ?
N4 C6 C7 111.57(16) . . ?
N4 C6 H6A 108.3(13) . . ?
C7 C6 H6A 108.3(13) . . ?
N4 C6 H6B 109.7(15) . . ?
C7 C6 H6B 109.0(15) . . ?
H6A C6 H6B 110(2) . . ?
O1 C7 O2 126.65(17) . . ?
O1 C7 C6 124.54(18) . . ?
O2 C7 C6 108.80(16) . . ?
O2 C8 C9 110.22(16) . . ?
O2 C8 C11 109.29(16) . . ?
C9 C8 C11 113.4(2) . . ?
O2 C8 C10 102.08(17) . . ?
C9 C8 C10 110.78(18) . . ?
C11 C8 C10 110.49(19) . . ?
C8 C9 H9A 111.4(17) . . ?
C8 C9 H9B 115.1(19) . . ?
H9A C9 H9B 102.8(18) . . ?
C8 C9 H9C 114.2(18) . . ?
H9A C9 H9C 106.1(19) . . ?
H9B C9 H9C 106(2) . . ?
C8 C10 H10A 107.4(17) . . ?
C8 C10 H10B 107.9(16) . . ?
H10A C10 H10B 114(2) . . ?
C8 C10 H10C 109.1(14) . . ?
H10A C10 H10C 107(2) . . ?
H10B C10 H10C 111(2) . . ?
C8 C11 H11A 107.8(18) . . ?
C8 C11 H11B 110.2(18) . . ?
H11A C11 H11B 108(3) . . ?
C8 C11 H11C 112(2) . . ?
H11A C11 H11C 108(3) . . ?
H11B C11 H11C 111(3) . . ?
N4 C12 C13 111.78(15) . . ?
N4 C12 H12A 109.7(14) . . ?
C13 C12 H12A 109.1(13) . . ?
N4 C12 H12B 108.0(15) . . ?
C13 C12 H12B 108.9(14) . . ?
H12A C12 H12B 109.2(19) . . ?
O3 C13 C14 109.81(15) . . ?
O3 C13 C12 107.44(15) . . ?
C14 C13 C12 112.40(16) . . ?
O3 C13 H13 106.8(13) . . ?
C14 C13 H13 109.4(14) . . ?
C12 C13 H13 110.9(13) . . ?
O4 C14 C13 109.91(16) . . ?
O4 C14 C15 104.22(15) . . ?
C13 C14 C15 111.30(16) . . ?
O4 C14 H14 111.7(15) . . ?
C13 C14 H14 108.8(15) . . ?
C15 C14 H14 111.0(15) . . ?
O5 C15 C16 108.09(16) . . ?
O5 C15 C14 104.48(15) . . ?
C16 C15 C14 114.55(16) . . ?
O5 C15 H15 111.7(15) . . ?
C16 C15 H15 109.3(15) . . ?
C14 C15 H15 108.8(15) . . ?
O6 C16 C15 107.31(16) . . ?
O6 C16 C17 103.67(16) . . ?
C15 C16 C17 115.88(16) . . ?
O6 C16 H16 112.3(13) . . ?
C15 C16 H16 107.8(13) . . ?
C17 C16 H16 109.9(13) . . ?
O3 C17 O7 109.77(15) . . ?
O3 C17 C16 114.42(16) . . ?
O7 C17 C16 103.99(15) . . ?
O3 C17 H17 105.4(13) . . ?
O7 C17 H17 108.8(13) . . ?
C16 C17 H17 114.4(14) . . ?
O4 C18 O5 104.41(15) . . ?
O4 C18 C19 109.7(2) . . ?
O5 C18 C19 108.0(2) . . ?
O4 C18 C20 110.2(2) . . ?
O5 C18 C20 110.6(2) . . ?
C19 C18 C20 113.6(3) . . ?
C18 C19 H19A 110(2) . . ?
C18 C19 H19B 110(2) . . ?
H19A C19 H19B 109(3) . . ?
C18 C19 H19C 105(2) . . ?
H19A C19 H19C 111(3) . . ?
H19B C19 H19C 113(3) . . ?
C18 C20 H20A 110(3) . . ?
C18 C20 H20B 107(2) . . ?
H20A C20 H20B 107(3) . . ?
C18 C20 H20C 110(2) . . ?
H20A C20 H20C 107(3) . . ?
H20B C20 H20C 116(3) . . ?
O6 C21 O7 104.93(15) . . ?
O6 C21 C23 108.4(2) . . ?
O7 C21 C23 109.48(19) . . ?
O6 C21 C22 111.1(2) . . ?
O7 C21 C22 109.3(2) . . ?
C23 C21 C22 113.3(2) . . ?
C21 C22 H22A 106(2) . . ?
C21 C22 H22B 111.0(19) . . ?
H22A C22 H22B 109(3) . . ?
C21 C22 H22C 107(2) . . ?
H22A C22 H22C 113(3) . . ?
H22B C22 H22C 111(3) . . ?
C21 C23 H23A 111.6(18) . . ?
C21 C23 H23B 108(2) . . ?
H23A C23 H23B 107(3) . . ?
C21 C23 H23C 111.1(18) . . ?
H23A C23 H23C 109(2) . . ?
H23B C23 H23C 110(3) . . ?
C2 B1 C1 100.83(18) . . ?
C2 B1 B3 105.0(2) . . ?
C1 B1 B3 59.43(15) . . ?
C2 B1 B4 59.33(18) . . ?
C1 B1 B4 105.1(2) . . ?
B3 B1 B4 59.90(18) . . ?
C2 B1 B2 58.11(15) . . ?
C1 B1 B2 58.25(14) . . ?
B3 B1 B2 108.24(18) . . ?
B4 B1 B2 108.1(2) . . ?
C2 B1 H1X 123.3(17) . . ?
C1 B1 H1X 122.1(17) . . ?
B3 B1 H1X 127.4(16) . . ?
B4 B1 H1X 128.2(17) . . ?
B2 B1 H1X 113.8(17) . . ?
C2 B2 C1 100.49(18) . . ?
C2 B2 B5 105.24(19) . . ?
C1 B2 B5 59.32(13) . . ?
C2 B2 B9 59.27(16) . . ?
C1 B2 B9 105.60(18) . . ?
B5 B2 B9 60.67(14) . . ?
C2 B2 B1 57.96(17) . . ?
C1 B2 B1 57.94(15) . . ?
B5 B2 B1 108.02(17) . . ?
B9 B2 B1 108.2(2) . . ?
C2 B2 H2X 127.0(14) . . ?
C1 B2 H2X 123.0(14) . . ?
B5 B2 H2X 121.9(14) . . ?
B9 B2 H2X 124.1(14) . . ?
B1 B2 H2X 119.8(15) . . ?
C1 B3 B4 104.47(18) . . ?
C1 B3 B1 58.26(15) . . ?
B4 B3 B1 60.19(18) . . ?
C1 B3 B6 58.45(14) . . ?
B4 B3 B6 107.99(19) . . ?
B1 B3 B6 107.54(18) . . ?
C1 B3 B7 104.47(17) . . ?
B4 B3 B7 60.17(18) . . ?
B1 B3 B7 108.1(2) . . ?
B6 B3 B7 59.98(14) . . ?
C1 B3 H3X 119.4(16) . . ?
B4 B3 H3X 128.3(16) . . ?
B1 B3 H3X 121.9(16) . . ?
B6 B3 H3X 117.4(16) . . ?
B7 B3 H3X 125.3(16) . . ?
C2 B4 B3 104.1(2) . . ?
C2 B4 B1 58.13(17) . . ?
B3 B4 B1 59.91(18) . . ?
C2 B4 B7 104.34(18) . . ?
B3 B4 B7 60.43(16) . . ?
B1 B4 B7 108.1(2) . . ?
C2 B4 B8 58.43(17) . . ?
B3 B4 B8 108.36(19) . . ?
B1 B4 B8 107.64(19) . . ?
B7 B4 B8 60.16(16) . . ?
C2 B4 H4X 117.4(16) . . ?
B3 B4 H4X 127.3(16) . . ?
B1 B4 H4X 117.2(17) . . ?
B7 B4 H4X 129.6(17) . . ?
B8 B4 H4X 120.3(17) . . ?
C1 B5 B2 58.50(13) . . ?
C1 B5 B10 104.46(16) . . ?
B2 B5 B10 107.82(17) . . ?
C1 B5 B6 58.29(13) . . ?
B2 B5 B6 107.49(16) . . ?
B10 B5 B6 60.13(13) . . ?
C1 B5 B9 104.39(17) . . ?
B2 B5 B9 59.90(15) . . ?
B10 B5 B9 59.97(14) . . ?
B6 B5 B9 107.85(16) . . ?
C1 B5 H5X 118.8(14) . . ?
B2 B5 H5X 116.4(14) . . ?
B10 B5 H5X 129.4(14) . . ?
B6 B5 H5X 122.7(14) . . ?
B9 B5 H5X 125.2(14) . . ?
C1 B6 B3 59.03(14) . . ?
C1 B6 B7 105.10(18) . . ?
B3 B6 B7 60.22(16) . . ?
C1 B6 B5 58.83(13) . . ?
B3 B6 B5 108.71(17) . . ?
B7 B6 B5 108.52(16) . . ?
C1 B6 B10 104.60(16) . . ?
B3 B6 B10 108.54(17) . . ?
B7 B6 B10 60.43(14) . . ?
B5 B6 B10 59.77(13) . . ?
C1 B6 H6X 118.7(15) . . ?
B3 B6 H6X 119.7(15) . . ?
B7 B6 H6X 127.3(15) . . ?
B5 B6 H6X 118.4(14) . . ?
B10 B6 H6X 126.6(15) . . ?
B4 B7 B6 107.2(2) . . ?
B4 B7 B3 59.40(18) . . ?
B6 B7 B3 59.80(15) . . ?
B4 B7 B8 60.04(17) . . ?
B6 B7 B8 107.54(17) . . ?
B3 B7 B8 107.5(2) . . ?
B4 B7 B10 107.92(18) . . ?
B6 B7 B10 59.96(13) . . ?
B3 B7 B10 107.84(19) . . ?
B8 B7 B10 59.95(14) . . ?
B4 B7 H7X 122.7(16) . . ?
B6 B7 H7X 122.5(17) . . ?
B3 B7 H7X 123.9(16) . . ?
B8 B7 H7X 120.5(16) . . ?
B10 B7 H7X 120.1(16) . . ?
C2 B8 B4 58.81(18) . . ?
C2 B8 B7 104.3(2) . . ?
B4 B8 B7 59.79(16) . . ?
C2 B8 B9 58.79(15) . . ?
B4 B8 B9 108.6(2) . . ?
B7 B8 B9 108.43(18) . . ?
C2 B8 B10 104.03(19) . . ?
B4 B8 B10 108.0(2) . . ?
B7 B8 B10 60.26(14) . . ?
B9 B8 B10 59.80(14) . . ?
C2 B8 H8X 122.2(15) . . ?
B4 B8 H8X 120.7(15) . . ?
B7 B8 H8X 124.9(15) . . ?
B9 B8 H8X 119.7(15) . . ?
B10 B8 H8X 124.7(15) . . ?
C2 B9 B2 58.16(16) . . ?
C2 B9 B10 103.97(17) . . ?
B2 B9 B10 107.32(17) . . ?
C2 B9 B5 103.45(18) . . ?
B2 B9 B5 59.44(14) . . ?
B10 B9 B5 59.81(13) . . ?
C2 B9 B8 58.34(16) . . ?
B2 B9 B8 107.42(19) . . ?
B10 B9 B8 60.15(14) . . ?
B5 B9 B8 107.65(17) . . ?
C2 B9 H9X 119.8(14) . . ?
B2 B9 H9X 118.4(14) . . ?
B10 B9 H9X 128.2(14) . . ?
B5 B9 H9X 126.3(14) . . ?
B8 B9 H9X 121.1(14) . . ?
B5 B10 B9 60.22(13) . . ?
B5 B10 B6 60.10(13) . . ?
B9 B10 B6 108.02(17) . . ?
B5 B10 B8 107.91(18) . . ?
B9 B10 B8 60.05(14) . . ?
B6 B10 B8 107.13(18) . . ?
B5 B10 B7 108.12(18) . . ?
B9 B10 B7 108.26(17) . . ?
B6 B10 B7 59.61(14) . . ?
B8 B10 B7 59.79(14) . . ?
B5 B10 S1 126.13(15) . . ?
B9 B10 S1 127.29(16) . . ?
B6 B10 S1 118.93(15) . . ?
B8 B10 S1 120.78(17) . . ?
B7 B10 S1 115.12(16) . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_SP3_x2702fin
_database_code_depnum_ccdc_archive 'CCDC 1958038'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H24 B20 N4 S2, C2 H3 N'
_chemical_formula_sum            'C9 H27 B20 N5 S2'
_chemical_formula_weight         485.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
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'
H H 0.0000 0.0000 '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                   32.2382(6)
_cell_length_b                   12.5464(2)
_cell_length_c                   13.0872(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.795(2)
_cell_angle_gamma                90
_cell_volume                     5117.92(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16483
_cell_measurement_theta_min      2.4660
_cell_measurement_theta_max      29.9320

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            72445
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7553
_reflns_number_gt                5419
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT-2014-5
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Carbaborane C atoms localized with bond length and displacement parameter
analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+3.0167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7553
_refine_ls_number_parameters     433
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33144(2) 0.79851(3) 0.50540(3) 0.02748(11) Uani 1 1 d . . . . .
S2 S 0.44937(2) 0.79834(3) 0.29135(3) 0.02690(11) Uani 1 1 d . . . . .
N1 N 0.40344(4) 0.91507(11) 0.56101(11) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.39082(4) 0.80632(10) 0.40622(10) 0.0229(3) Uani 1 1 d . . . . .
N3 N 0.45358(4) 0.91446(11) 0.45425(11) 0.0244(3) Uani 1 1 d . . . . .
N4 N 0.46387(5) 1.01975(13) 0.60138(13) 0.0334(4) Uani 1 1 d . . . . .
N5 N 0.47788(8) 0.31456(19) 0.0973(2) 0.0726(7) Uani 1 1 d . . . . .
C1 C 0.24913(6) 0.89206(15) 0.70814(14) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.31074(6) 1.03225(13) 0.75271(13) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.38070(5) 0.84660(12) 0.49248(12) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.42795(5) 0.84251(12) 0.39379(12) 0.0217(3) Uani 1 1 d . . . . .
C5 C 0.43968(5) 0.94871(13) 0.53724(13) 0.0240(3) Uani 1 1 d . . . . .
C6 C 0.34498(9) 0.6338(2) 0.0509(2) 0.0692(9) Uani 1 1 d . . . . .
C7 C 0.41416(6) 0.51819(14) 0.08786(15) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.54455(8) 0.1948(2) 0.1574(2) 0.0535(6) Uani 1 1 d D . . . .
C9 C 0.50727(8) 0.26284(19) 0.12365(19) 0.0477(5) Uani 1 1 d . . . . .
B1 B 0.27580(6) 0.97086(16) 0.80922(15) 0.0274(4) Uani 1 1 d . . . . .
B2 B 0.26033(7) 1.01756(17) 0.67685(16) 0.0318(4) Uani 1 1 d . . . . .
B3 B 0.28816(7) 0.83572(15) 0.80585(15) 0.0292(4) Uani 1 1 d . . . . .
B4 B 0.32951(6) 0.92932(15) 0.83615(15) 0.0274(4) Uani 1 1 d . . . . .
B5 B 0.26308(6) 0.91030(15) 0.59227(15) 0.0255(4) Uani 1 1 d . . . . .
B6 B 0.28060(6) 0.79649(15) 0.67285(15) 0.0255(4) Uani 1 1 d . . . . .
B7 B 0.33280(7) 0.82091(15) 0.75285(16) 0.0288(4) Uani 1 1 d . . . . .
B8 B 0.34806(6) 0.95071(17) 0.72128(16) 0.0303(4) Uani 1 1 d . . . . .
B9 B 0.30474(7) 1.00545(15) 0.62196(16) 0.0292(4) Uani 1 1 d . . . . .
B10 B 0.31748(6) 0.86765(14) 0.61855(15) 0.0230(3) Uani 1 1 d . . . . .
B11 B 0.36092(8) 0.50622(19) 0.0475(2) 0.0416(5) Uani 1 1 d . . . . .
B12 B 0.38825(10) 0.61131(19) 0.00325(19) 0.0474(6) Uani 1 1 d . . . . .
B13 B 0.34349(9) 0.5540(3) 0.1547(3) 0.0615(9) Uani 1 1 d . . . . .
B14 B 0.38896(10) 0.47616(19) 0.1777(2) 0.0471(6) Uani 1 1 d . . . . .
B15 B 0.38560(10) 0.72402(19) 0.08105(19) 0.0494(7) Uani 1 1 d . . . . .
B16 B 0.35738(7) 0.6888(2) 0.1749(2) 0.0498(7) Uani 1 1 d . . . . .
B17 B 0.38693(9) 0.58888(18) 0.2586(2) 0.0431(6) Uani 1 1 d . . . . .
B18 B 0.43276(8) 0.56274(17) 0.21467(19) 0.0373(5) Uani 1 1 d . . . . .
B19 B 0.43240(8) 0.64631(19) 0.10592(19) 0.0394(5) Uani 1 1 d . . . . .
B20 B 0.41356(6) 0.69488(14) 0.21323(14) 0.0225(3) Uani 1 1 d . . . . .
H1N4 H 0.4550(8) 1.0449(19) 0.654(2) 0.050(7) Uiso 1 1 d . . . . .
H2N4 H 0.4859(8) 1.0439(18) 0.5844(18) 0.042(6) Uiso 1 1 d . . . . .
H1X H 0.2613(7) 1.0072(17) 0.8634(17) 0.040(6) Uiso 1 1 d . . . . .
H2X H 0.2362(7) 1.0765(17) 0.6573(17) 0.041(6) Uiso 1 1 d . . . . .
H3X H 0.2795(7) 0.7835(18) 0.8605(19) 0.050(7) Uiso 1 1 d . . . . .
H4X H 0.3498(6) 0.9449(15) 0.9117(15) 0.026(5) Uiso 1 1 d . . . . .
H5X H 0.2393(6) 0.9013(14) 0.5183(15) 0.028(5) Uiso 1 1 d . . . . .
H6X H 0.2666(6) 0.7163(15) 0.6459(15) 0.029(5) Uiso 1 1 d . . . . .
H7X H 0.3553(6) 0.7587(17) 0.7787(16) 0.037(5) Uiso 1 1 d . . . . .
H8X H 0.3799(6) 0.9822(16) 0.7334(16) 0.033(5) Uiso 1 1 d . . . . .
H9X H 0.3111(7) 1.0649(18) 0.5712(18) 0.046(6) Uiso 1 1 d . . . . .
H11X H 0.3443(8) 0.450(2) -0.0066(19) 0.056(7) Uiso 1 1 d . . . . .
H12X H 0.3875(8) 0.608(2) -0.078(2) 0.067(8) Uiso 1 1 d . . . . .
H13X H 0.3180(11) 0.528(3) 0.168(3) 0.100(11) Uiso 1 1 d . . . . .
H14X H 0.3917(8) 0.396(2) 0.203(2) 0.067(8) Uiso 1 1 d . . . . .
H15X H 0.3835(9) 0.804(2) 0.049(2) 0.073(9) Uiso 1 1 d . . . . .
H16X H 0.3343(8) 0.744(2) 0.197(2) 0.061(7) Uiso 1 1 d . . . . .
H17X H 0.3833(8) 0.584(2) 0.341(2) 0.060(7) Uiso 1 1 d . . . . .
H18X H 0.4625(8) 0.535(2) 0.259(2) 0.064(8) Uiso 1 1 d . . . . .
H19X H 0.4614(8) 0.665(2) 0.0881(19) 0.062(7) Uiso 1 1 d . . . . .
H1 H 0.2196(8) 0.8729(19) 0.7032(18) 0.050(7) Uiso 1 1 d . . . . .
H2 H 0.3206(6) 1.0998(16) 0.7790(16) 0.032(5) Uiso 1 1 d . . . . .
H6 H 0.3144(9) 0.648(2) 0.000(2) 0.079(9) Uiso 1 1 d . . . . .
H7 H 0.4313(7) 0.4630(19) 0.0618(18) 0.049(6) Uiso 1 1 d . . . . .
H8A H 0.5570(10) 0.201(2) 0.2308(17) 0.102(12) Uiso 1 1 d D . . . .
H8B H 0.5382(14) 0.121(2) 0.148(3) 0.162(18) Uiso 1 1 d D . . . .
H8C H 0.5661(9) 0.209(3) 0.124(2) 0.105(13) Uiso 1 1 d 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
S1 C3 1.7469(15) . ?
S1 B10 1.8676(18) . ?
S2 C4 1.7475(15) . ?
S2 B20 1.8601(18) . ?
N1 C3 1.321(2) . ?
N1 C5 1.351(2) . ?
N2 C4 1.3286(19) . ?
N2 C3 1.3507(19) . ?
N3 C4 1.338(2) . ?
N3 C5 1.347(2) . ?
N4 C5 1.332(2) . ?
N4 H1N4 0.87(3) . ?
N4 H2N4 0.85(2) . ?
N5 C9 1.127(3) . ?
C1 B2 1.689(3) . ?
C1 B1 1.699(3) . ?
C1 B3 1.702(3) . ?
C1 B5 1.704(3) . ?
C1 B6 1.709(3) . ?
C1 H1 0.97(2) . ?
C2 B1 1.684(3) . ?
C2 B2 1.684(3) . ?
C2 B4 1.700(3) . ?
C2 B9 1.706(3) . ?
C2 B8 1.708(3) . ?
C2 H2 0.94(2) . ?
C6 B11 1.685(3) . ?
C6 B12 1.691(4) . ?
C6 B13 1.698(5) . ?
C6 B15 1.699(4) . ?
C6 B16 1.713(4) . ?
C6 H6 1.05(3) . ?
C7 B11 1.669(3) . ?
C7 B14 1.676(3) . ?
C7 B12 1.678(3) . ?
C7 B19 1.707(3) . ?
C7 B18 1.708(3) . ?
C7 H7 1.00(2) . ?
C8 C9 1.448(3) . ?
C8 H8A 0.94(2) . ?
C8 H8B 0.94(2) . ?
C8 H8C 0.92(2) . ?
B1 B3 1.745(3) . ?
B1 B4 1.756(3) . ?
B1 B2 1.775(3) . ?
B1 H1X 1.05(2) . ?
B2 B5 1.759(3) . ?
B2 B9 1.764(3) . ?
B2 H2X 1.06(2) . ?
B3 B4 1.745(3) . ?
B3 B7 1.760(3) . ?
B3 B6 1.765(3) . ?
B3 H3X 1.06(2) . ?
B4 B7 1.763(3) . ?
B4 B8 1.774(3) . ?
B4 H4X 1.056(19) . ?
B5 B9 1.764(3) . ?
B5 B6 1.779(3) . ?
B5 B10 1.781(3) . ?
B5 H5X 1.077(19) . ?
B6 B7 1.767(3) . ?
B6 B10 1.774(3) . ?
B6 H6X 1.122(19) . ?
B7 B8 1.780(3) . ?
B7 B10 1.798(3) . ?
B7 H7X 1.06(2) . ?
B8 B9 1.785(3) . ?
B8 B10 1.786(3) . ?
B8 H8X 1.07(2) . ?
B9 B10 1.780(3) . ?
B9 H9X 1.05(2) . ?
B11 B13 1.745(4) . ?
B11 B14 1.754(4) . ?
B11 B12 1.764(4) . ?
B11 H11X 1.04(2) . ?
B12 B19 1.746(4) . ?
B12 B15 1.757(3) . ?
B12 H12X 1.06(3) . ?
B13 B14 1.723(4) . ?
B13 B17 1.741(4) . ?
B13 B16 1.751(4) . ?
B13 H13X 0.94(3) . ?
B14 B18 1.749(4) . ?
B14 B17 1.778(3) . ?
B14 H14X 1.05(3) . ?
B15 B19 1.756(4) . ?
B15 B16 1.761(4) . ?
B15 B20 1.773(3) . ?
B15 H15X 1.08(3) . ?
B16 B20 1.753(3) . ?
B16 B17 1.774(4) . ?
B16 H16X 1.11(3) . ?
B17 B18 1.748(3) . ?
B17 B20 1.766(3) . ?
B17 H17X 1.11(3) . ?
B18 B19 1.765(3) . ?
B18 B20 1.768(3) . ?
B18 H18X 1.05(3) . ?
B19 B20 1.774(3) . ?
B19 H19X 1.05(3) . ?

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
C3 S1 B10 108.98(8) . . ?
C4 S2 B20 109.36(8) . . ?
C3 N1 C5 114.18(13) . . ?
C4 N2 C3 113.08(13) . . ?
C4 N3 C5 114.20(13) . . ?
C5 N4 H1N4 119.0(16) . . ?
C5 N4 H2N4 117.8(15) . . ?
H1N4 N4 H2N4 123(2) . . ?
B2 C1 B1 63.20(12) . . ?
B2 C1 B3 113.98(14) . . ?
B1 C1 B3 61.74(11) . . ?
B2 C1 B5 62.45(11) . . ?
B1 C1 B5 114.75(14) . . ?
B3 C1 B5 114.33(14) . . ?
B2 C1 B6 114.21(13) . . ?
B1 C1 B6 113.66(14) . . ?
B3 C1 B6 62.33(11) . . ?
B5 C1 B6 62.85(11) . . ?
B2 C1 H1 118.9(14) . . ?
B1 C1 H1 119.3(14) . . ?
B3 C1 H1 118.2(14) . . ?
B5 C1 H1 116.9(14) . . ?
B6 C1 H1 116.7(14) . . ?
B1 C2 B2 63.63(12) . . ?
B1 C2 B4 62.52(11) . . ?
B2 C2 B4 115.29(14) . . ?
B1 C2 B9 115.67(14) . . ?
B2 C2 B9 62.73(12) . . ?
B4 C2 B9 115.17(13) . . ?
B1 C2 B8 115.04(14) . . ?
B2 C2 B8 115.18(13) . . ?
B4 C2 B8 62.77(12) . . ?
B9 C2 B8 63.05(12) . . ?
B1 C2 H2 117.1(12) . . ?
B2 C2 H2 120.1(12) . . ?
B4 C2 H2 114.7(12) . . ?
B9 C2 H2 119.1(12) . . ?
B8 C2 H2 115.8(12) . . ?
N1 C3 N2 126.89(14) . . ?
N1 C3 S1 121.31(11) . . ?
N2 C3 S1 111.79(11) . . ?
N2 C4 N3 126.72(14) . . ?
N2 C4 S2 122.03(12) . . ?
N3 C4 S2 111.25(11) . . ?
N4 C5 N3 117.38(14) . . ?
N4 C5 N1 117.76(15) . . ?
N3 C5 N1 124.85(15) . . ?
B11 C6 B12 62.98(14) . . ?
B11 C6 B13 62.10(17) . . ?
B12 C6 B13 113.02(19) . . ?
B11 C6 B15 114.62(19) . . ?
B12 C6 B15 62.44(17) . . ?
B13 C6 B15 112.61(18) . . ?
B11 C6 B16 114.1(2) . . ?
B12 C6 B16 113.66(18) . . ?
B13 C6 B16 61.78(17) . . ?
B15 C6 B16 62.13(15) . . ?
B11 C6 H6 112.9(16) . . ?
B12 C6 H6 121.6(15) . . ?
B13 C6 H6 113.1(16) . . ?
B15 C6 H6 124.9(17) . . ?
B16 C6 H6 118.8(16) . . ?
B11 C7 B14 63.26(15) . . ?
B11 C7 B12 63.60(15) . . ?
B14 C7 B12 115.67(18) . . ?
B11 C7 B19 114.75(16) . . ?
B14 C7 B19 114.25(15) . . ?
B12 C7 B19 62.08(14) . . ?
B11 C7 B18 114.49(16) . . ?
B14 C7 B18 62.23(14) . . ?
B12 C7 B18 113.92(15) . . ?
B19 C7 B18 62.25(13) . . ?
B11 C7 H7 116.3(13) . . ?
B14 C7 H7 115.5(13) . . ?
B12 C7 H7 118.9(13) . . ?
B19 C7 H7 120.0(13) . . ?
B18 C7 H7 118.1(13) . . ?
C9 C8 H8A 111(2) . . ?
C9 C8 H8B 114(3) . . ?
H8A C8 H8B 103.7(19) . . ?
C9 C8 H8C 114(2) . . ?
H8A C8 H8C 106.6(19) . . ?
H8B C8 H8C 107(2) . . ?
N5 C9 C8 179.0(3) . . ?
C2 B1 C1 100.76(13) . . ?
C2 B1 B3 104.53(13) . . ?
C1 B1 B3 59.22(11) . . ?
C2 B1 B4 59.19(11) . . ?
C1 B1 B4 105.11(13) . . ?
B3 B1 B4 59.78(12) . . ?
C2 B1 B2 58.20(11) . . ?
C1 B1 B2 58.13(11) . . ?
B3 B1 B2 107.76(13) . . ?
B4 B1 B2 108.10(13) . . ?
C2 B1 H1X 124.2(12) . . ?
C1 B1 H1X 123.7(12) . . ?
B3 B1 H1X 125.7(12) . . ?
B4 B1 H1X 125.5(12) . . ?
B2 B1 H1X 117.0(12) . . ?
C2 B2 C1 101.13(14) . . ?
C2 B2 B5 104.99(14) . . ?
C1 B2 B5 59.18(11) . . ?
C2 B2 B9 59.23(11) . . ?
C1 B2 B9 105.33(13) . . ?
B5 B2 B9 60.10(11) . . ?
C2 B2 B1 58.17(11) . . ?
C1 B2 B1 58.67(11) . . ?
B5 B2 B1 108.35(14) . . ?
B9 B2 B1 108.29(14) . . ?
C2 B2 H2X 127.3(12) . . ?
C1 B2 H2X 121.4(12) . . ?
B5 B2 H2X 122.4(12) . . ?
B9 B2 H2X 125.8(12) . . ?
B1 B2 H2X 118.3(12) . . ?
C1 B3 B4 105.47(14) . . ?
C1 B3 B1 59.05(11) . . ?
B4 B3 B1 60.41(11) . . ?
C1 B3 B7 105.66(13) . . ?
B4 B3 B7 60.41(11) . . ?
B1 B3 B7 109.12(14) . . ?
C1 B3 B6 59.03(11) . . ?
B4 B3 B6 108.48(14) . . ?
B1 B3 B6 108.72(14) . . ?
B7 B3 B6 60.18(11) . . ?
C1 B3 H3X 119.5(13) . . ?
B4 B3 H3X 125.6(13) . . ?
B1 B3 H3X 118.8(12) . . ?
B7 B3 H3X 125.8(13) . . ?
B6 B3 H3X 120.0(13) . . ?
C2 B4 B3 103.86(14) . . ?
C2 B4 B1 58.29(11) . . ?
B3 B4 B1 59.80(12) . . ?
C2 B4 B7 104.87(13) . . ?
B3 B4 B7 60.22(12) . . ?
B1 B4 B7 108.48(14) . . ?
C2 B4 B8 58.83(11) . . ?
B3 B4 B8 108.21(14) . . ?
B1 B4 B8 108.27(14) . . ?
B7 B4 B8 60.42(11) . . ?
C2 B4 H4X 119.7(10) . . ?
B3 B4 H4X 126.4(10) . . ?
B1 B4 H4X 118.5(10) . . ?
B7 B4 H4X 127.0(10) . . ?
B8 B4 H4X 120.2(10) . . ?
C1 B5 B2 58.37(11) . . ?
C1 B5 B9 104.71(13) . . ?
B2 B5 B9 60.10(12) . . ?
C1 B5 B6 58.72(11) . . ?
B2 B5 B6 107.49(13) . . ?
B9 B5 B6 107.69(14) . . ?
C1 B5 B10 104.99(14) . . ?
B2 B5 B10 108.28(14) . . ?
B9 B5 B10 60.27(11) . . ?
B6 B5 B10 59.77(10) . . ?
C1 B5 H5X 119.8(10) . . ?
B2 B5 H5X 120.4(10) . . ?
B9 B5 H5X 126.6(10) . . ?
B6 B5 H5X 119.6(10) . . ?
B10 B5 H5X 125.7(10) . . ?
C1 B6 B3 58.65(11) . . ?
C1 B6 B7 105.04(13) . . ?
B3 B6 B7 59.77(12) . . ?
C1 B6 B10 105.08(13) . . ?
B3 B6 B10 108.47(13) . . ?
B7 B6 B10 61.04(11) . . ?
C1 B6 B5 58.43(10) . . ?
B3 B6 B5 107.68(13) . . ?
B7 B6 B5 108.80(13) . . ?
B10 B6 B5 60.17(10) . . ?
C1 B6 H6X 119.7(10) . . ?
B3 B6 H6X 120.2(10) . . ?
B7 B6 H6X 125.9(10) . . ?
B10 B6 H6X 125.6(10) . . ?
B5 B6 H6X 119.5(10) . . ?
B3 B7 B4 59.36(11) . . ?
B3 B7 B6 60.06(11) . . ?
B4 B7 B6 107.55(14) . . ?
B3 B7 B8 107.28(13) . . ?
B4 B7 B8 60.10(11) . . ?
B6 B7 B8 107.39(14) . . ?
B3 B7 B10 107.62(14) . . ?
B4 B7 B10 107.93(13) . . ?
B6 B7 B10 59.67(11) . . ?
B8 B7 B10 59.87(11) . . ?
B3 B7 H7X 120.9(11) . . ?
B4 B7 H7X 120.9(12) . . ?
B6 B7 H7X 122.2(11) . . ?
B8 B7 H7X 122.7(11) . . ?
B10 B7 H7X 123.1(11) . . ?
C2 B8 B4 58.40(10) . . ?
C2 B8 B7 103.82(13) . . ?
B4 B8 B7 59.48(11) . . ?
C2 B8 B9 58.43(11) . . ?
B4 B8 B9 107.75(14) . . ?
B7 B8 B9 108.06(14) . . ?
C2 B8 B10 104.10(13) . . ?
B4 B8 B10 108.00(13) . . ?
B7 B8 B10 60.58(11) . . ?
B9 B8 B10 59.82(11) . . ?
C2 B8 H8X 116.7(11) . . ?
B4 B8 H8X 116.5(11) . . ?
B7 B8 H8X 127.8(11) . . ?
B9 B8 H8X 120.4(11) . . ?
B10 B8 H8X 130.5(11) . . ?
C2 B9 B2 58.04(11) . . ?
C2 B9 B5 103.85(13) . . ?
B2 B9 B5 59.80(12) . . ?
C2 B9 B10 104.41(13) . . ?
B2 B9 B10 108.08(13) . . ?
B5 B9 B10 60.33(10) . . ?
C2 B9 B8 58.53(11) . . ?
B2 B9 B8 107.58(14) . . ?
B5 B9 B8 108.06(13) . . ?
B10 B9 B8 60.12(11) . . ?
C2 B9 H9X 120.2(12) . . ?
B2 B9 H9X 120.3(12) . . ?
B5 B9 H9X 126.9(12) . . ?
B10 B9 H9X 126.0(12) . . ?
B8 B9 H9X 119.3(12) . . ?
B6 B10 B9 107.22(13) . . ?
B6 B10 B5 60.06(11) . . ?
B9 B10 B5 59.39(11) . . ?
B6 B10 B8 106.84(13) . . ?
B9 B10 B8 60.06(11) . . ?
B5 B10 B8 107.28(13) . . ?
B6 B10 B7 59.29(11) . . ?
B9 B10 B7 107.44(13) . . ?
B5 B10 B7 107.32(13) . . ?
B8 B10 B7 59.56(11) . . ?
B6 B10 S1 113.93(11) . . ?
B9 B10 S1 125.09(12) . . ?
B5 B10 S1 114.28(12) . . ?
B8 B10 S1 132.04(12) . . ?
B7 B10 S1 124.18(12) . . ?
C7 B11 C6 101.66(16) . . ?
C7 B11 B13 103.35(17) . . ?
C6 B11 B13 59.30(18) . . ?
C7 B11 B14 58.57(14) . . ?
C6 B11 B14 105.28(17) . . ?
B13 B11 B14 58.99(17) . . ?
C7 B11 B12 58.46(14) . . ?
C6 B11 B12 58.66(17) . . ?
B13 B11 B12 107.31(17) . . ?
B14 B11 B12 107.64(17) . . ?
C7 B11 H11X 125.7(14) . . ?
C6 B11 H11X 123.4(14) . . ?
B13 B11 H11X 124.2(14) . . ?
B14 B11 H11X 124.3(14) . . ?
B12 B11 H11X 119.5(14) . . ?
C7 B12 C6 101.04(18) . . ?
C7 B12 B19 59.78(14) . . ?
C6 B12 B19 105.15(17) . . ?
C7 B12 B15 105.52(16) . . ?
C6 B12 B15 59.01(16) . . ?
B19 B12 B15 60.15(15) . . ?
C7 B12 B11 57.94(13) . . ?
C6 B12 B11 58.36(16) . . ?
B19 B12 B11 108.23(17) . . ?
B15 B12 B11 108.00(19) . . ?
C7 B12 H12X 121.0(15) . . ?
C6 B12 H12X 124.7(14) . . ?
B19 B12 H12X 126.0(14) . . ?
B15 B12 H12X 128.5(15) . . ?
B11 B12 H12X 114.6(14) . . ?
C6 B13 B14 106.12(18) . . ?
C6 B13 B17 107.19(18) . . ?
B14 B13 B17 61.76(17) . . ?
C6 B13 B11 58.60(16) . . ?
B14 B13 B11 60.76(15) . . ?
B17 B13 B11 110.76(18) . . ?
C6 B13 B16 59.54(18) . . ?
B14 B13 B16 110.33(17) . . ?
B17 B13 B16 61.05(15) . . ?
B11 B13 B16 109.3(2) . . ?
C6 B13 H13X 124(2) . . ?
B14 B13 H13X 121(2) . . ?
B17 B13 H13X 121(2) . . ?
B11 B13 H13X 120(2) . . ?
B16 B13 H13X 121(2) . . ?
C7 B14 B13 104.0(2) . . ?
C7 B14 B18 59.79(13) . . ?
B13 B14 B18 106.68(17) . . ?
C7 B14 B11 58.17(13) . . ?
B13 B14 B11 60.25(17) . . ?
B18 B14 B11 108.33(17) . . ?
C7 B14 B17 105.41(15) . . ?
B13 B14 B17 59.61(16) . . ?
B18 B14 B17 59.41(13) . . ?
B11 B14 B17 108.63(19) . . ?
C7 B14 H14X 120.1(15) . . ?
B13 B14 H14X 126.6(15) . . ?
B18 B14 H14X 120.5(15) . . ?
B11 B14 H14X 119.4(15) . . ?
B17 B14 H14X 125.8(15) . . ?
C6 B15 B19 104.37(16) . . ?
C6 B15 B12 58.55(15) . . ?
B19 B15 B12 59.60(15) . . ?
C6 B15 B16 59.33(17) . . ?
B19 B15 B16 107.68(17) . . ?
B12 B15 B16 108.18(18) . . ?
C6 B15 B20 105.00(19) . . ?
B19 B15 B20 60.38(13) . . ?
B12 B15 B20 108.16(16) . . ?
B16 B15 B20 59.49(13) . . ?
C6 B15 H15X 123.9(15) . . ?
B19 B15 H15X 123.5(16) . . ?
B12 B15 H15X 121.7(15) . . ?
B16 B15 H15X 120.9(15) . . ?
B20 B15 H15X 122.6(15) . . ?
C6 B16 B13 58.67(17) . . ?
C6 B16 B20 105.25(17) . . ?
B13 B16 B20 106.93(17) . . ?
C6 B16 B15 58.54(17) . . ?
B13 B16 B15 107.16(17) . . ?
B20 B16 B15 60.58(14) . . ?
C6 B16 B17 105.05(17) . . ?
B13 B16 B17 59.18(17) . . ?
B20 B16 B17 60.09(12) . . ?
B15 B16 B17 108.46(16) . . ?
C6 B16 H16X 119.5(13) . . ?
B13 B16 H16X 118.8(14) . . ?
B20 B16 H16X 127.5(13) . . ?
B15 B16 H16X 121.8(14) . . ?
B17 B16 H16X 124.6(13) . . ?
B13 B17 B18 105.94(17) . . ?
B13 B17 B20 106.8(2) . . ?
B18 B17 B20 60.42(12) . . ?
B13 B17 B16 59.77(17) . . ?
B18 B17 B16 107.15(17) . . ?
B20 B17 B16 59.38(13) . . ?
B13 B17 B14 58.62(16) . . ?
B18 B17 B14 59.47(14) . . ?
B20 B17 B14 107.68(15) . . ?
B16 B17 B14 106.82(18) . . ?
B13 B17 H17X 118.5(13) . . ?
B18 B17 H17X 127.9(13) . . ?
B20 B17 H17X 123.3(13) . . ?
B16 B17 H17X 117.8(13) . . ?
B14 B17 H17X 123.9(13) . . ?
C7 B18 B17 105.34(17) . . ?
C7 B18 B14 57.98(13) . . ?
B17 B18 B14 61.12(14) . . ?
C7 B18 B19 58.85(12) . . ?
B17 B18 B19 108.77(17) . . ?
B14 B18 B19 107.90(17) . . ?
C7 B18 B20 105.15(15) . . ?
B17 B18 B20 60.29(12) . . ?
B14 B18 B20 108.88(16) . . ?
B19 B18 B20 60.28(12) . . ?
C7 B18 H18X 118.3(14) . . ?
B17 B18 H18X 127.8(14) . . ?
B14 B18 H18X 120.4(15) . . ?
B19 B18 H18X 117.5(14) . . ?
B20 B18 H18X 126.1(15) . . ?
C7 B19 B12 58.14(13) . . ?
C7 B19 B15 104.35(16) . . ?
B12 B19 B15 60.25(15) . . ?
C7 B19 B18 58.90(12) . . ?
B12 B19 B18 107.90(16) . . ?
B15 B19 B18 107.92(16) . . ?
C7 B19 B20 104.92(14) . . ?
B12 B19 B20 108.60(17) . . ?
B15 B19 B20 60.28(13) . . ?
B18 B19 B20 59.94(12) . . ?
C7 B19 H19X 118.1(14) . . ?
B12 B19 H19X 118.9(14) . . ?
B15 B19 H19X 127.8(14) . . ?
B18 B19 H19X 119.2(14) . . ?
B20 B19 H19X 127.4(14) . . ?
B16 B20 B17 60.53(15) . . ?
B16 B20 B18 107.18(15) . . ?
B17 B20 B18 59.29(13) . . ?
B16 B20 B15 59.93(16) . . ?
B17 B20 B15 108.30(16) . . ?
B18 B20 B15 107.05(14) . . ?
B16 B20 B19 107.20(15) . . ?
B17 B20 B19 107.56(14) . . ?
B18 B20 B19 59.78(13) . . ?
B15 B20 B19 59.33(14) . . ?
B16 B20 S2 129.70(13) . . ?
B17 B20 S2 128.85(13) . . ?
B18 B20 S2 118.81(13) . . ?
B15 B20 S2 118.81(13) . . ?
B19 B20 S2 112.63(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H2N4 N3 0.85(2) 2.20(2) 3.047(2) 173(2) 5_676 yes
N4 H1N4 S2 0.87(3) 2.70(3) 3.4932(16) 152(2) 6_576 yes

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.063

