# Electronic Supplementary Material (ESI) for RSC Chemical Biology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s23sip1
_database_code_depnum_ccdc_archive 'CCDC 2278161'
loop_
_audit_author_name
_audit_author_address
'Sofia Pascu'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 B N3 O5 S'
_chemical_formula_weight         561.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.82821(9)
_cell_length_b                   11.60042(6)
_cell_length_c                   26.05412(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.6189(5)
_cell_angle_gamma                90
_cell_volume                     5965.62(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    57015
_cell_measurement_theta_min      4.2030
_cell_measurement_theta_max      72.8130

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_T_min  0.74517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.563
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            134828
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.211
_diffrn_reflns_theta_max         72.931
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11867
_reflns_number_gt                10602
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 the asymmetric unit contains two main molecules which co-crystalise 
 with one DMSO each. Both DMSO molcules show disorder in the 
 ratio 3:1 and 90:10. One main molecules is partly disordered 
 in the ratio 2:1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+2.3144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11867
_refine_ls_number_parameters     865
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
O1 O 0.30234(5) 0.87804(12) 0.52737(4) 0.0448(3) Uani 1 1 d . . . . .
O2 O 0.11221(5) 0.79024(11) 0.38915(5) 0.0442(3) Uani 1 1 d . . . . .
O3 O 0.86231(5) 0.96430(11) 0.39770(4) 0.0438(3) Uani 1 1 d . . . . .
O4 O 0.83916(5) 0.90419(10) 0.30995(4) 0.0342(2) Uani 1 1 d . . . . .
B1 B 0.81438(9) 0.92690(17) 0.35145(7) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.20720(6) 0.83603(11) 0.45783(5) 0.0337(3) Uani 1 1 d . . . . .
N2 N 0.42936(6) 0.85067(14) 0.33510(5) 0.0402(3) Uani 1 1 d . . . . .
H2 H 0.4113(10) 0.8289(17) 0.3014(8) 0.050(5) Uiso 1 1 d . . . . .
N3 N 0.49792(6) 0.87220(13) 0.35351(5) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.12813(10) 0.70677(19) 0.55862(9) 0.0580(5) Uani 1 1 d . . . . .
H1A H 0.080460 0.721958 0.538409 0.087 Uiso 1 1 calc R U . . .
H1B H 0.144602 0.764760 0.587160 0.087 Uiso 1 1 calc R U . . .
H1C H 0.132427 0.629902 0.574975 0.087 Uiso 1 1 calc R U . . .
C2 C 0.17008(8) 0.71251(16) 0.52013(7) 0.0441(4) Uani 1 1 d . . . . .
H2A H 0.217568 0.691258 0.540005 0.053 Uiso 1 1 calc R U . . .
H2B H 0.152152 0.656093 0.490482 0.053 Uiso 1 1 calc R U . . .
C3 C 0.16839(8) 0.83190(15) 0.49628(7) 0.0401(4) Uani 1 1 d . . . . .
H3A H 0.120808 0.854192 0.477358 0.048 Uiso 1 1 calc R U . . .
H3B H 0.187704 0.887995 0.525820 0.048 Uiso 1 1 calc R U . . .
C4 C 0.27686(7) 0.85941(13) 0.47888(6) 0.0326(3) Uani 1 1 d . . . . .
C5 C 0.31490(7) 0.85983(13) 0.44079(6) 0.0296(3) Uani 1 1 d . . . . .
C6 C 0.38353(7) 0.88520(14) 0.45866(6) 0.0337(3) Uani 1 1 d . . . . .
H6 H 0.404730 0.904308 0.495677 0.040 Uiso 1 1 calc R U . . .
C7 C 0.42202(7) 0.88349(15) 0.42411(6) 0.0363(3) Uani 1 1 d . . . . .
H7 H 0.468923 0.901552 0.437651 0.044 Uiso 1 1 calc R U . . .
C8 C 0.39250(7) 0.85542(14) 0.36950(6) 0.0331(3) Uani 1 1 d . . . . .
C9 C 0.32097(7) 0.83021(13) 0.34895(6) 0.0305(3) Uani 1 1 d . . . . .
C10 C 0.28665(8) 0.80367(15) 0.29417(6) 0.0374(3) Uani 1 1 d . . . . .
H10 H 0.310978 0.803061 0.268926 0.045 Uiso 1 1 calc R U . . .
C11 C 0.21853(8) 0.77865(14) 0.27675(6) 0.0381(3) Uani 1 1 d . . . . .
H11 H 0.196464 0.760407 0.239743 0.046 Uiso 1 1 calc R U . . .
C12 C 0.18163(7) 0.77985(13) 0.31290(6) 0.0338(3) Uani 1 1 d . . . . .
H12 H 0.134660 0.761999 0.300545 0.041 Uiso 1 1 calc R U . . .
C13 C 0.21313(7) 0.80684(12) 0.36645(6) 0.0286(3) Uani 1 1 d . . . . .
C14 C 0.17303(7) 0.80981(13) 0.40392(6) 0.0320(3) Uani 1 1 d . . . . .
C15 C 0.28329(7) 0.83243(12) 0.38562(5) 0.0267(3) Uani 1 1 d . . . . .
C16 C 0.52631(7) 0.86560(15) 0.31661(6) 0.0378(3) Uani 1 1 d . . . . .
H16 H 0.499060 0.849067 0.280515 0.045 Uiso 1 1 calc R U . . .
C17 C 0.59881(7) 0.88253(14) 0.32799(6) 0.0348(3) Uani 1 1 d . . . . .
C18 C 0.64403(8) 0.89969(16) 0.38016(6) 0.0402(4) Uani 1 1 d . . . . .
H18 H 0.627671 0.901641 0.410270 0.048 Uiso 1 1 calc R U . . .
C19 C 0.71225(8) 0.91379(16) 0.38805(6) 0.0411(4) Uani 1 1 d . . . . .
H19 H 0.742385 0.925322 0.423704 0.049 Uiso 1 1 calc R U . . .
C20 C 0.73799(7) 0.91144(15) 0.34449(6) 0.0368(3) Uani 1 1 d . . . . .
C21 C 0.69228(7) 0.89416(15) 0.29258(6) 0.0374(3) Uani 1 1 d . . . . .
H21 H 0.708588 0.891953 0.262451 0.045 Uiso 1 1 calc R U . . .
C22 C 0.62385(7) 0.88024(15) 0.28428(6) 0.0366(3) Uani 1 1 d . . . . .
H22 H 0.593644 0.869044 0.248625 0.044 Uiso 1 1 calc R U . . .
C23 C 0.92807(7) 0.94262(15) 0.39025(6) 0.0378(3) Uani 1 1 d . . . . .
C24 C 0.95259(8) 0.82669(17) 0.41601(7) 0.0480(4) Uani 1 1 d . . . . .
H24A H 0.921594 0.766082 0.396463 0.072 Uiso 1 1 calc R U . . .
H24B H 0.953879 0.827624 0.453935 0.072 Uiso 1 1 calc R U . . .
H24C H 0.998125 0.811466 0.414263 0.072 Uiso 1 1 calc R U . . .
C25 C 0.97701(9) 1.03739(18) 0.41795(7) 0.0531(5) Uani 1 1 d . . . . .
H25A H 1.020107 1.026394 0.410930 0.080 Uiso 1 1 calc R U . . .
H25B H 0.984753 1.034577 0.457063 0.080 Uiso 1 1 calc R U . . .
H25C H 0.957802 1.112457 0.403778 0.080 Uiso 1 1 calc R U . . .
C26 C 0.90969(7) 0.94215(13) 0.32741(6) 0.0322(3) Uani 1 1 d . . . . .
C27 C 0.90993(9) 1.06044(15) 0.30292(7) 0.0457(4) Uani 1 1 d . . . . .
H27A H 0.887920 1.056398 0.263636 0.068 Uiso 1 1 calc R U . . .
H27B H 0.956772 1.086840 0.310677 0.068 Uiso 1 1 calc R U . . .
H27C H 0.885268 1.114665 0.318598 0.068 Uiso 1 1 calc R U . . .
C28 C 0.94995(7) 0.85816(15) 0.30532(7) 0.0395(4) Uani 1 1 d . . . . .
H28A H 0.935343 0.863854 0.265733 0.059 Uiso 1 1 calc R U . . .
H28B H 0.942282 0.779534 0.315834 0.059 Uiso 1 1 calc R U . . .
H28C H 0.998275 0.876732 0.320096 0.059 Uiso 1 1 calc R U . . .
O7 O 0.13196(5) 0.49282(10) 0.42403(4) 0.0350(2) Uani 1 1 d . . . . .
O8 O 0.10610(5) 0.43428(9) 0.33596(4) 0.0324(2) Uani 1 1 d . . . . .
B2 B 0.15468(8) 0.47474(14) 0.38092(7) 0.0283(3) Uani 1 1 d . . . . .
N5 N 0.53507(6) 0.58383(13) 0.38820(5) 0.0376(3) Uani 1 1 d . . . . .
H5 H 0.5515(10) 0.6128(17) 0.4207(8) 0.048(5) Uiso 1 1 d . . . . .
N6 N 0.46661(6) 0.56111(12) 0.37141(5) 0.0346(3) Uani 1 1 d . . . . .
N4 N 0.75049(10) 0.6412(3) 0.25979(8) 0.0272(6) Uani 0.647(6) 1 d . . P A 1
C31 C 0.8533(4) 0.6188(8) 0.1634(3) 0.0545(14) Uani 0.647(6) 1 d . . P A 1
H31A H 0.867666 0.553406 0.145925 0.082 Uiso 0.647(6) 1 calc R U P A 1
H31B H 0.893208 0.661093 0.185603 0.082 Uiso 0.647(6) 1 calc R U P A 1
H31C H 0.824525 0.670198 0.135686 0.082 Uiso 0.647(6) 1 calc R U P A 1
C32 C 0.81395(13) 0.5752(2) 0.19881(11) 0.0370(8) Uani 0.647(6) 1 d . . P A 1
H32A H 0.843592 0.526960 0.228232 0.044 Uiso 0.647(6) 1 calc R U P A 1
H32B H 0.775612 0.527106 0.177140 0.044 Uiso 0.647(6) 1 calc R U P A 1
C33 C 0.78744(13) 0.6764(2) 0.22279(11) 0.0301(7) Uani 0.647(6) 1 d . . P A 1
H33A H 0.826011 0.726013 0.242689 0.036 Uiso 0.647(6) 1 calc R U P A 1
H33B H 0.756918 0.722711 0.193011 0.036 Uiso 0.647(6) 1 calc R U P A 1
C34 C 0.7886(3) 0.6243(3) 0.3139(2) 0.0277(8) Uani 0.647(6) 1 d . . P A 1
O5 O 0.8501(2) 0.6232(3) 0.3282(2) 0.0366(7) Uani 0.647(6) 1 d . . P A 1
O6 O 0.6519(2) 0.6342(3) 0.18946(17) 0.0420(8) Uani 0.647(6) 1 d . . P A 1
C44 C 0.6805(3) 0.6260(4) 0.2383(2) 0.0295(9) Uani 0.647(6) 1 d . . P A 1
N4A N 0.7503(2) 0.5778(6) 0.26015(17) 0.0322(11) Uani 0.353(6) 1 d . . P A 2
C31A C 0.8447(11) 0.6462(19) 0.1573(8) 0.105(7) Uani 0.353(6) 1 d . . P A 2
H31D H 0.860891 0.718096 0.145878 0.157 Uiso 0.353(6) 1 calc R U P A 2
H31E H 0.813936 0.607196 0.125567 0.157 Uiso 0.353(6) 1 calc R U P A 2
H31F H 0.883428 0.595986 0.174551 0.157 Uiso 0.353(6) 1 calc R U P A 2
C32A C 0.8047(3) 0.6751(5) 0.2002(3) 0.0487(16) Uani 0.353(6) 1 d . . P A 2
H32C H 0.833592 0.723140 0.230102 0.058 Uiso 0.353(6) 1 calc R U P A 2
H32D H 0.762706 0.718513 0.181869 0.058 Uiso 0.353(6) 1 calc R U P A 2
C33A C 0.7879(2) 0.5648(4) 0.2220(2) 0.0392(15) Uani 0.353(6) 1 d . . P A 2
H33C H 0.760896 0.516622 0.191281 0.047 Uiso 0.353(6) 1 calc R U P A 2
H33D H 0.830536 0.522969 0.240176 0.047 Uiso 0.353(6) 1 calc R U P A 2
C34A C 0.7872(5) 0.5810(7) 0.3144(4) 0.0303(17) Uani 0.353(6) 1 d . . P A 2
O5A O 0.8491(5) 0.5766(7) 0.3294(4) 0.0507(19) Uani 0.353(6) 1 d . . P A 2
O6A O 0.6521(4) 0.5856(6) 0.1908(4) 0.0413(15) Uani 0.353(6) 1 d . . P A 2
C44A C 0.6786(5) 0.5825(7) 0.2395(5) 0.0317(18) Uani 0.353(6) 1 d . . P A 2
C35 C 0.74983(7) 0.60290(14) 0.35279(6) 0.0337(3) Uani 1 1 d . . . . .
C36 C 0.78463(7) 0.60308(15) 0.40731(6) 0.0378(3) Uani 1 1 d . . . . .
H36 H 0.832713 0.606666 0.419544 0.045 Uiso 1 1 calc R U . . .
C37 C 0.74956(7) 0.59802(17) 0.44474(6) 0.0422(4) Uani 1 1 d . . . . .
H37 H 0.773863 0.598320 0.482411 0.051 Uiso 1 1 calc R U . . .
C38 C 0.67998(7) 0.59260(16) 0.42743(6) 0.0394(4) Uani 1 1 d . . . . .
H38 H 0.656797 0.588876 0.453417 0.047 Uiso 1 1 calc R U . . .
C39 C 0.64234(7) 0.59247(13) 0.37171(6) 0.0311(3) Uani 1 1 d . . . . .
C40 C 0.56947(7) 0.58546(14) 0.35147(6) 0.0320(3) Uani 1 1 d . . . . .
C41 C 0.53673(7) 0.57966(14) 0.29599(6) 0.0349(3) Uani 1 1 d . . . . .
H41 H 0.488872 0.571442 0.282600 0.042 Uiso 1 1 calc R U . . .
C42 C 0.57344(7) 0.58580(15) 0.25987(6) 0.0364(3) Uani 1 1 d . . . . .
H42 H 0.549964 0.582642 0.222077 0.044 Uiso 1 1 calc R U . . .
C43 C 0.64319(7) 0.59637(15) 0.27755(6) 0.0350(3) Uani 1 1 d . . . . .
C45 C 0.67810(7) 0.59740(13) 0.33363(6) 0.0306(3) Uani 1 1 d . . . . .
C46 C 0.43876(7) 0.57272(14) 0.40837(6) 0.0342(3) Uani 1 1 d . . . . .
H46 H 0.465666 0.598182 0.443263 0.041 Uiso 1 1 calc R U . . .
C47 C 0.36696(7) 0.54816(13) 0.39878(6) 0.0293(3) Uani 1 1 d . . . . .
C48 C 0.32317(7) 0.51064(14) 0.34883(6) 0.0318(3) Uani 1 1 d . . . . .
H48 H 0.339627 0.501842 0.318992 0.038 Uiso 1 1 calc R U . . .
C49 C 0.25600(7) 0.48624(13) 0.34257(6) 0.0292(3) Uani 1 1 d . . . . .
H49 H 0.227052 0.459989 0.308497 0.035 Uiso 1 1 calc R U . . .
C50 C 0.22995(6) 0.49963(12) 0.38570(5) 0.0265(3) Uani 1 1 d . . . . .
C51 C 0.27417(7) 0.53875(12) 0.43504(6) 0.0291(3) Uani 1 1 d . . . . .
H51 H 0.257629 0.549679 0.464715 0.035 Uiso 1 1 calc R U . . .
C52 C 0.34149(7) 0.56196(13) 0.44169(6) 0.0304(3) Uani 1 1 d . . . . .
H52 H 0.370576 0.587534 0.475840 0.037 Uiso 1 1 calc R U . . .
C53 C 0.06280(7) 0.44872(15) 0.40904(7) 0.0384(4) Uani 1 1 d . . . . .
C54 C 0.02159(9) 0.52926(19) 0.43214(8) 0.0554(5) Uani 1 1 d . . . . .
H54A H 0.027249 0.608713 0.421546 0.083 Uiso 1 1 calc R U . . .
H54B H 0.037276 0.523284 0.471732 0.083 Uiso 1 1 calc R U . . .
H54C H -0.026369 0.507802 0.418065 0.083 Uiso 1 1 calc R U . . .
C55 C 0.06792(10) 0.33017(18) 0.43486(8) 0.0571(5) Uani 1 1 d . . . . .
H55A H 0.022457 0.297289 0.427010 0.086 Uiso 1 1 calc R U . . .
H55B H 0.089159 0.337028 0.474139 0.086 Uiso 1 1 calc R U . . .
H55C H 0.095451 0.279754 0.420069 0.086 Uiso 1 1 calc R U . . .
C56 C 0.04101(7) 0.44759(14) 0.34612(6) 0.0353(3) Uani 1 1 d . . . . .
C57 C 0.01108(8) 0.56051(16) 0.32018(8) 0.0458(4) Uani 1 1 d . . . . .
H57A H 0.006599 0.559003 0.281585 0.069 Uiso 1 1 calc R U . . .
H57B H 0.040916 0.624156 0.337835 0.069 Uiso 1 1 calc R U . . .
H57C H -0.033654 0.571448 0.324341 0.069 Uiso 1 1 calc R U . . .
C58 C -0.00513(8) 0.34781(17) 0.32049(8) 0.0500(4) Uani 1 1 d . . . . .
H58A H -0.017873 0.353376 0.280966 0.075 Uiso 1 1 calc R U . . .
H58B H -0.045997 0.350702 0.331385 0.075 Uiso 1 1 calc R U . . .
H58C H 0.018643 0.274883 0.332549 0.075 Uiso 1 1 calc R U . . .
S1 S 0.58687(2) 0.79370(4) 0.52453(2) 0.04133(15) Uani 0.9226(17) 1 d . . P B 1
C62 C 0.67363(10) 0.7975(2) 0.56519(9) 0.0583(6) Uani 0.9226(17) 1 d . . P B 1
H62A H 0.681040 0.861824 0.590799 0.088 Uiso 0.9226(17) 1 calc R U P B 1
H62B H 0.702021 0.807747 0.541928 0.088 Uiso 0.9226(17) 1 calc R U P B 1
H62C H 0.685589 0.724914 0.585249 0.088 Uiso 0.9226(17) 1 calc R U P B 1
S1A S 0.6193(3) 0.7134(6) 0.5512(3) 0.064(2) Uani 0.0774(17) 1 d . . P B 2
C62A C 0.635(3) 0.857(5) 0.540(2) 0.124(16) Uani 0.0774(17) 1 d . U P B 2
H62D H 0.662949 0.892522 0.573770 0.186 Uiso 0.0774(17) 1 calc R U P B 2
H62E H 0.658818 0.861593 0.512937 0.186 Uiso 0.0774(17) 1 calc R U P B 2
H62F H 0.591873 0.899072 0.526218 0.186 Uiso 0.0774(17) 1 calc R U P B 2
O9 O 0.57661(6) 0.68180(12) 0.49405(5) 0.0526(3) Uani 1 1 d . . . . .
C61 C 0.55209(12) 0.7697(2) 0.57793(9) 0.0693(6) Uani 1 1 d . . . . .
H61A H 0.502897 0.759949 0.562649 0.104 Uiso 0.9226(17) 1 calc R U P B 1
H61B H 0.562144 0.835879 0.602575 0.104 Uiso 0.9226(17) 1 calc R U P B 1
H61C H 0.572108 0.699932 0.597906 0.104 Uiso 0.9226(17) 1 calc R U P B 1
H61D H 0.508671 0.771955 0.548630 0.104 Uiso 0.0774(17) 1 calc R U P B 2
H61E H 0.564177 0.847566 0.592314 0.104 Uiso 0.0774(17) 1 calc R U P B 2
H61F H 0.548190 0.718969 0.606883 0.104 Uiso 0.0774(17) 1 calc R U P B 2
S2 S 0.37680(3) 0.69760(5) 0.17989(2) 0.04762(19) Uani 0.7775(16) 1 d . . P C 1
O10 O 0.3962(3) 0.7810(6) 0.2269(2) 0.0785(17) Uani 0.7775(16) 1 d . . P C 1
C64 C 0.28939(18) 0.7187(4) 0.14685(17) 0.0599(10) Uani 0.7775(16) 1 d . . P C
1
H64A H 0.280117 0.801326 0.140936 0.090 Uiso 0.7775(16) 1 calc R U P C 1
H64B H 0.263670 0.687863 0.169380 0.090 Uiso 0.7775(16) 1 calc R U P C 1
H64C H 0.275857 0.678691 0.111902 0.090 Uiso 0.7775(16) 1 calc R U P C 1
S2A S 0.35109(13) 0.8030(2) 0.16006(9) 0.0555(7) Uani 0.2225(16) 1 d . . P C 2
O10A O 0.3866(10) 0.8131(18) 0.2172(8) 0.083(7) Uani 0.2225(16) 1 d . . P C 2
C64A C 0.3110(7) 0.6781(14) 0.1559(6) 0.059(3) Uani 0.2225(16) 1 d . . P C 2
H64D H 0.343976 0.616909 0.171170 0.088 Uiso 0.2225(16) 1 calc R U P C 2
H64E H 0.286518 0.660850 0.117836 0.088 Uiso 0.2225(16) 1 calc R U P C 2
H64F H 0.278763 0.682847 0.176209 0.088 Uiso 0.2225(16) 1 calc R U P C 2
C63 C 0.40907(15) 0.7608(3) 0.13120(11) 0.1023(11) Uani 1 1 d . . . . .
H63A H 0.389272 0.837590 0.121617 0.153 Uiso 0.7775(16) 1 calc R U P C 1
H63B H 0.397322 0.712280 0.098717 0.153 Uiso 0.7775(16) 1 calc R U P C 1
H63C H 0.458452 0.767419 0.146341 0.153 Uiso 0.7775(16) 1 calc R U P C 1
H63D H 0.445520 0.818007 0.138724 0.153 Uiso 0.2225(16) 1 calc R U P C 2
H63E H 0.387454 0.753795 0.091961 0.153 Uiso 0.2225(16) 1 calc R U P C 2
H63F H 0.427927 0.686017 0.146131 0.153 Uiso 0.2225(16) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.2233(18) . ?
O2 C14 1.2219(17) . ?
O3 B1 1.367(2) . ?
O3 C23 1.4652(18) . ?
O4 B1 1.364(2) . ?
O4 C26 1.4601(16) . ?
B1 C20 1.553(2) . ?
N1 C14 1.3905(19) . ?
N1 C4 1.4041(18) . ?
N1 C3 1.4752(18) . ?
N2 C8 1.3547(19) . ?
N2 N3 1.3763(17) . ?
N2 H2 0.88(2) . ?
N3 C16 1.2817(19) . ?
C1 C2 1.527(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.514(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.4540(19) . ?
C5 C6 1.3861(19) . ?
C5 C15 1.4129(19) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4430(19) . ?
C9 C10 1.411(2) . ?
C9 C15 1.4172(19) . ?
C10 C11 1.375(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.4166(18) . ?
C13 C14 1.474(2) . ?
C16 C17 1.456(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.396(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.379(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C22 1.381(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.516(2) . ?
C23 C24 1.517(2) . ?
C23 C26 1.558(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.514(2) . ?
C26 C27 1.514(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O7 B2 1.3672(18) . ?
O7 C53 1.4595(16) . ?
O8 B2 1.3636(19) . ?
O8 C56 1.4700(15) . ?
B2 C50 1.5594(19) . ?
N5 C40 1.3664(18) . ?
N5 N6 1.3768(15) . ?
N5 H5 0.87(2) . ?
N6 C46 1.2801(19) . ?
N4 C34 1.394(6) . ?
N4 C44 1.397(6) . ?
N4 C33 1.470(4) . ?
C31 C32 1.502(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.514(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.215(7) . ?
C34 C35 1.503(5) . ?
O6 C44 1.224(6) . ?
C44 C43 1.508(5) . ?
N4A C34A 1.376(11) . ?
N4A C44A 1.416(11) . ?
N4A C33A 1.457(6) . ?
C31A C32A 1.63(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.487(8) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A O5A 1.222(13) . ?
C34A C35 1.474(10) . ?
O6A C44A 1.214(13) . ?
C44A C43 1.421(11) . ?
C35 C36 1.373(2) . ?
C35 C45 1.4174(18) . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.412(2) . ?
C38 H38 0.9500 . ?
C39 C45 1.4193(19) . ?
C39 C40 1.4412(18) . ?
C40 C41 1.389(2) . ?
C41 C42 1.391(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.3822(19) . ?
C42 H42 0.9500 . ?
C43 C45 1.409(2) . ?
C46 C47 1.4636(18) . ?
C46 H46 0.9500 . ?
C47 C52 1.3911(19) . ?
C47 C48 1.3989(19) . ?
C48 C49 1.3851(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.4037(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.3967(19) . ?
C51 C52 1.3833(18) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.517(2) . ?
C53 C55 1.520(3) . ?
C53 C56 1.555(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.514(2) . ?
C56 C58 1.516(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
S1 O9 1.5010(14) . ?
S1 C62 1.7796(19) . ?
S1 C61 1.784(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
S1A O9 1.514(7) . ?
S1A C62A 1.75(5) . ?
S1A C61 1.869(8) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
S2 O10 1.511(6) . ?
S2 C64 1.765(3) . ?
S2 C63 1.773(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
S2A O10A 1.439(19) . ?
S2A C64A 1.658(17) . ?
S2A C63 1.686(3) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 H63D 0.9800 . ?
C63 H63E 0.9800 . ?
C63 H63F 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
B1 O3 C23 106.21(12) . . ?
B1 O4 C26 107.00(11) . . ?
O4 B1 O3 113.91(14) . . ?
O4 B1 C20 121.19(14) . . ?
O3 B1 C20 124.90(14) . . ?
C14 N1 C4 124.65(12) . . ?
C14 N1 C3 117.65(12) . . ?
C4 N1 C3 117.58(12) . . ?
C8 N2 N3 120.41(13) . . ?
C8 N2 H2 121.5(13) . . ?
N3 N2 H2 117.9(13) . . ?
C16 N3 N2 113.80(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.48(15) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C2 111.25(13) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O1 C4 N1 119.40(13) . . ?
O1 C4 C5 123.57(13) . . ?
N1 C4 C5 117.02(12) . . ?
C6 C5 C15 119.01(13) . . ?
C6 C5 C4 119.98(13) . . ?
C15 C5 C4 121.00(12) . . ?
C7 C6 C5 121.88(13) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.53(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 121.69(13) . . ?
N2 C8 C9 118.84(13) . . ?
C7 C8 C9 119.47(13) . . ?
C10 C9 C15 118.36(12) . . ?
C10 C9 C8 123.31(13) . . ?
C15 C9 C8 118.33(12) . . ?
C11 C10 C9 121.07(14) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.55(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.06(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C15 120.65(13) . . ?
C12 C13 C14 119.32(12) . . ?
C15 C13 C14 120.03(12) . . ?
O2 C14 N1 120.23(13) . . ?
O2 C14 C13 122.47(14) . . ?
N1 C14 C13 117.30(12) . . ?
C5 C15 C13 119.94(13) . . ?
C5 C15 C9 120.76(12) . . ?
C13 C15 C9 119.30(12) . . ?
N3 C16 C17 122.41(14) . . ?
N3 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C22 C17 C18 118.98(13) . . ?
C22 C17 C16 117.68(14) . . ?
C18 C17 C16 123.34(14) . . ?
C19 C18 C17 120.24(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.29(14) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 117.89(14) . . ?
C21 C20 B1 119.04(14) . . ?
C19 C20 B1 123.07(14) . . ?
C22 C21 C20 121.22(14) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 120.37(14) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O3 C23 C25 109.10(14) . . ?
O3 C23 C24 106.88(13) . . ?
C25 C23 C24 110.61(14) . . ?
O3 C23 C26 102.33(11) . . ?
C25 C23 C26 113.91(14) . . ?
C24 C23 C26 113.38(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 C28 108.16(12) . . ?
O4 C26 C27 106.29(12) . . ?
C28 C26 C27 110.26(13) . . ?
O4 C26 C23 102.34(11) . . ?
C28 C26 C23 114.95(13) . . ?
C27 C26 C23 114.01(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
B2 O7 C53 107.30(11) . . ?
B2 O8 C56 106.45(11) . . ?
O8 B2 O7 113.71(12) . . ?
O8 B2 C50 125.71(13) . . ?
O7 B2 C50 120.59(13) . . ?
C40 N5 N6 120.10(12) . . ?
C40 N5 H5 122.8(13) . . ?
N6 N5 H5 115.4(13) . . ?
C46 N6 N5 114.39(12) . . ?
C34 N4 C44 124.9(3) . . ?
C34 N4 C33 117.0(3) . . ?
C44 N4 C33 118.1(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 109.6(4) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
N4 C33 C32 113.1(3) . . ?
N4 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O5 C34 N4 121.0(5) . . ?
O5 C34 C35 122.2(5) . . ?
N4 C34 C35 116.8(4) . . ?
O6 C44 N4 120.4(4) . . ?
O6 C44 C43 122.6(5) . . ?
N4 C44 C43 117.1(4) . . ?
C34A N4A C44A 124.4(7) . . ?
C34A N4A C33A 117.2(5) . . ?
C44A N4A C33A 118.4(6) . . ?
C32A C31A H31D 109.5 . . ?
C32A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C32A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A C31A 108.6(9) . . ?
C33A C32A H32C 110.0 . . ?
C31A C32A H32C 110.0 . . ?
C33A C32A H32D 110.0 . . ?
C31A C32A H32D 110.0 . . ?
H32C C32A H32D 108.3 . . ?
N4A C33A C32A 114.5(6) . . ?
N4A C33A H33C 108.6 . . ?
C32A C33A H33C 108.6 . . ?
N4A C33A H33D 108.6 . . ?
C32A C33A H33D 108.6 . . ?
H33C C33A H33D 107.6 . . ?
O5A C34A N4A 121.0(9) . . ?
O5A C34A C35 121.4(9) . . ?
N4A C34A C35 117.3(7) . . ?
O6A C44A N4A 118.1(9) . . ?
O6A C44A C43 124.2(9) . . ?
N4A C44A C43 117.3(8) . . ?
C36 C35 C45 120.89(13) . . ?
C36 C35 C34A 119.0(4) . . ?
C45 C35 C34A 118.6(4) . . ?
C36 C35 C34 118.5(2) . . ?
C45 C35 C34 120.2(2) . . ?
C35 C36 C37 120.14(13) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.36(14) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 121.22(13) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C45 118.38(12) . . ?
C38 C39 C40 123.39(13) . . ?
C45 C39 C40 118.22(12) . . ?
N5 C40 C41 122.36(12) . . ?
N5 C40 C39 118.09(12) . . ?
C41 C40 C39 119.55(13) . . ?
C40 C41 C42 120.56(13) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 121.69(13) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C45 119.06(13) . . ?
C42 C43 C44A 118.8(4) . . ?
C45 C43 C44A 120.9(5) . . ?
C42 C43 C44 120.5(2) . . ?
C45 C43 C44 119.6(2) . . ?
C43 C45 C35 120.17(13) . . ?
C43 C45 C39 120.82(12) . . ?
C35 C45 C39 119.00(13) . . ?
N6 C46 C47 122.35(13) . . ?
N6 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C52 C47 C48 118.74(12) . . ?
C52 C47 C46 118.13(12) . . ?
C48 C47 C46 123.12(12) . . ?
C49 C48 C47 120.47(12) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.14(13) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 117.58(12) . . ?
C51 C50 B2 118.97(12) . . ?
C49 C50 B2 123.45(12) . . ?
C52 C51 C50 121.51(12) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C47 120.55(13) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O7 C53 C54 108.24(13) . . ?
O7 C53 C55 105.96(14) . . ?
C54 C53 C55 110.51(15) . . ?
O7 C53 C56 102.47(11) . . ?
C54 C53 C56 114.32(15) . . ?
C55 C53 C56 114.49(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 C57 106.41(12) . . ?
O8 C56 C58 109.38(12) . . ?
C57 C56 C58 110.55(14) . . ?
O8 C56 C53 102.43(11) . . ?
C57 C56 C53 113.77(14) . . ?
C58 C56 C53 113.65(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 S1 C62 106.39(10) . . ?
O9 S1 C61 104.64(10) . . ?
C62 S1 C61 97.33(11) . . ?
S1 C62 H62A 109.5 . . ?
S1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
S1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 S1A C62A 98.5(17) . . ?
O9 S1A C61 100.2(4) . . ?
C62A S1A C61 86.1(19) . . ?
S1A C62A H62D 109.5 . . ?
S1A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
S1A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
S1 C61 H61A 109.5 . . ?
S1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
S1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S1A C61 H61D 109.5 . . ?
S1A C61 H61E 109.5 . . ?
H61D C61 H61E 109.5 . . ?
S1A C61 H61F 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
O10 S2 C64 105.9(3) . . ?
O10 S2 C63 104.5(2) . . ?
C64 S2 C63 99.3(2) . . ?
S2 C64 H64A 109.5 . . ?
S2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
S2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10A S2A C64A 102.7(9) . . ?
O10A S2A C63 106.3(9) . . ?
C64A S2A C63 97.7(6) . . ?
S2A C64A H64D 109.5 . . ?
S2A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
S2A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
S2 C63 H63A 109.5 . . ?
S2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
S2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S2A C63 H63D 109.5 . . ?
S2A C63 H63E 109.5 . . ?
H63D C63 H63E 109.5 . . ?
S2A C63 H63F 109.5 . . ?
H63D C63 H63F 109.5 . . ?
H63E C63 H63F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 O4 B1 O3 -6.97(19) . . . . ?
C26 O4 B1 C20 172.44(14) . . . . ?
C23 O3 B1 O4 -12.34(19) . . . . ?
C23 O3 B1 C20 168.27(16) . . . . ?
C8 N2 N3 C16 -179.50(15) . . . . ?
C14 N1 C3 C2 88.86(17) . . . . ?
C4 N1 C3 C2 -87.42(17) . . . . ?
C1 C2 C3 N1 -178.21(14) . . . . ?
C14 N1 C4 O1 -177.73(15) . . . . ?
C3 N1 C4 O1 -1.7(2) . . . . ?
C14 N1 C4 C5 2.2(2) . . . . ?
C3 N1 C4 C5 178.21(13) . . . . ?
O1 C4 C5 C6 -1.7(2) . . . . ?
N1 C4 C5 C6 178.35(14) . . . . ?
O1 C4 C5 C15 177.03(15) . . . . ?
N1 C4 C5 C15 -2.9(2) . . . . ?
C15 C5 C6 C7 -0.6(2) . . . . ?
C4 C5 C6 C7 178.20(15) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
N3 N2 C8 C7 0.9(2) . . . . ?
N3 N2 C8 C9 -178.85(14) . . . . ?
C6 C7 C8 N2 -178.53(16) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
N2 C8 C9 C10 -1.8(2) . . . . ?
C7 C8 C9 C10 178.50(16) . . . . ?
N2 C8 C9 C15 178.33(14) . . . . ?
C7 C8 C9 C15 -1.4(2) . . . . ?
C15 C9 C10 C11 -1.0(2) . . . . ?
C8 C9 C10 C11 179.07(15) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C15 -0.7(2) . . . . ?
C11 C12 C13 C14 178.86(14) . . . . ?
C4 N1 C14 O2 179.77(15) . . . . ?
C3 N1 C14 O2 3.8(2) . . . . ?
C4 N1 C14 C13 -0.2(2) . . . . ?
C3 N1 C14 C13 -176.17(13) . . . . ?
C12 C13 C14 O2 -0.8(2) . . . . ?
C15 C13 C14 O2 178.79(14) . . . . ?
C12 C13 C14 N1 179.18(14) . . . . ?
C15 C13 C14 N1 -1.3(2) . . . . ?
C6 C5 C15 C13 -179.66(14) . . . . ?
C4 C5 C15 C13 1.6(2) . . . . ?
C6 C5 C15 C9 0.3(2) . . . . ?
C4 C5 C15 C9 -178.44(13) . . . . ?
C12 C13 C15 C5 -179.91(14) . . . . ?
C14 C13 C15 C5 0.5(2) . . . . ?
C12 C13 C15 C9 0.1(2) . . . . ?
C14 C13 C15 C9 -179.42(13) . . . . ?
C10 C9 C15 C5 -179.24(14) . . . . ?
C8 C9 C15 C5 0.7(2) . . . . ?
C10 C9 C15 C13 0.7(2) . . . . ?
C8 C9 C15 C13 -179.38(13) . . . . ?
N2 N3 C16 C17 -178.41(15) . . . . ?
N3 C16 C17 C22 -176.26(16) . . . . ?
N3 C16 C17 C18 4.3(3) . . . . ?
C22 C17 C18 C19 -0.2(3) . . . . ?
C16 C17 C18 C19 179.22(16) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C18 C19 C20 B1 -179.99(17) . . . . ?
O4 B1 C20 C21 -11.5(3) . . . . ?
O3 B1 C20 C21 167.81(17) . . . . ?
O4 B1 C20 C19 168.37(16) . . . . ?
O3 B1 C20 C19 -12.3(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
B1 C20 C21 C22 -179.85(16) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C16 C17 C22 C21 -179.10(15) . . . . ?
B1 O3 C23 C25 145.66(15) . . . . ?
B1 O3 C23 C24 -94.71(15) . . . . ?
B1 O3 C23 C26 24.68(16) . . . . ?
B1 O4 C26 C28 143.47(14) . . . . ?
B1 O4 C26 C27 -98.14(15) . . . . ?
B1 O4 C26 C23 21.72(16) . . . . ?
O3 C23 C26 O4 -28.01(15) . . . . ?
C25 C23 C26 O4 -145.61(14) . . . . ?
C24 C23 C26 O4 86.72(14) . . . . ?
O3 C23 C26 C28 -144.99(13) . . . . ?
C25 C23 C26 C28 97.41(17) . . . . ?
C24 C23 C26 C28 -30.26(18) . . . . ?
O3 C23 C26 C27 86.31(15) . . . . ?
C25 C23 C26 C27 -31.29(19) . . . . ?
C24 C23 C26 C27 -158.97(13) . . . . ?
C56 O8 B2 O7 11.99(17) . . . . ?
C56 O8 B2 C50 -168.19(14) . . . . ?
C53 O7 B2 O8 6.63(17) . . . . ?
C53 O7 B2 C50 -173.20(13) . . . . ?
C40 N5 N6 C46 -173.66(15) . . . . ?
C34 N4 C33 C32 87.6(3) . . . . ?
C44 N4 C33 C32 -91.7(3) . . . . ?
C31 C32 C33 N4 -177.7(3) . . . . ?
C44 N4 C34 O5 169.4(4) . . . . ?
C33 N4 C34 O5 -9.9(5) . . . . ?
C44 N4 C34 C35 -8.1(5) . . . . ?
C33 N4 C34 C35 172.6(3) . . . . ?
C34 N4 C44 O6 -174.4(4) . . . . ?
C33 N4 C44 O6 4.9(5) . . . . ?
C34 N4 C44 C43 4.0(5) . . . . ?
C33 N4 C44 C43 -176.7(3) . . . . ?
C34A N4A C33A C32A -93.9(6) . . . . ?
C44A N4A C33A C32A 88.0(6) . . . . ?
C31A C32A C33A N4A -178.6(9) . . . . ?
C44A N4A C34A O5A -180.0(6) . . . . ?
C33A N4A C34A O5A 2.1(10) . . . . ?
C44A N4A C34A C35 -6.6(9) . . . . ?
C33A N4A C34A C35 175.5(6) . . . . ?
C34A N4A C44A O6A 175.8(6) . . . . ?
C33A N4A C44A O6A -6.3(9) . . . . ?
C34A N4A C44A C43 2.8(9) . . . . ?
C33A N4A C44A C43 -179.4(6) . . . . ?
O5A C34A C35 C36 -8.7(8) . . . . ?
N4A C34A C35 C36 177.9(4) . . . . ?
O5A C34A C35 C45 -174.8(5) . . . . ?
N4A C34A C35 C45 11.9(7) . . . . ?
O5 C34 C35 C36 12.2(5) . . . . ?
N4 C34 C35 C36 -170.4(2) . . . . ?
O5 C34 C35 C45 -175.7(3) . . . . ?
N4 C34 C35 C45 1.7(4) . . . . ?
C45 C35 C36 C37 -0.1(3) . . . . ?
C34A C35 C36 C37 -165.9(4) . . . . ?
C34 C35 C36 C37 171.9(2) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C37 C38 C39 C45 0.4(3) . . . . ?
C37 C38 C39 C40 179.20(17) . . . . ?
N6 N5 C40 C41 8.5(2) . . . . ?
N6 N5 C40 C39 -170.93(14) . . . . ?
C38 C39 C40 N5 2.9(2) . . . . ?
C45 C39 C40 N5 -178.29(14) . . . . ?
C38 C39 C40 C41 -176.58(16) . . . . ?
C45 C39 C40 C41 2.2(2) . . . . ?
N5 C40 C41 C42 177.65(16) . . . . ?
C39 C40 C41 C42 -2.9(2) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C45 2.0(3) . . . . ?
C41 C42 C43 C44A 169.4(4) . . . . ?
C41 C42 C43 C44 -168.0(2) . . . . ?
O6A C44A C43 C42 16.0(8) . . . . ?
N4A C44A C43 C42 -171.4(4) . . . . ?
O6A C44A C43 C45 -176.8(5) . . . . ?
N4A C44A C43 C45 -4.2(7) . . . . ?
O6 C44 C43 C42 -5.0(5) . . . . ?
N4 C44 C43 C42 176.6(2) . . . . ?
O6 C44 C43 C45 -174.9(3) . . . . ?
N4 C44 C43 C45 6.7(4) . . . . ?
C42 C43 C45 C35 177.15(15) . . . . ?
C44A C43 C45 C35 10.0(4) . . . . ?
C44 C43 C45 C35 -12.8(3) . . . . ?
C42 C43 C45 C39 -2.6(2) . . . . ?
C44A C43 C45 C39 -169.7(4) . . . . ?
C44 C43 C45 C39 167.5(2) . . . . ?
C36 C35 C45 C43 -179.50(16) . . . . ?
C34A C35 C45 C43 -13.7(4) . . . . ?
C34 C35 C45 C43 8.6(3) . . . . ?
C36 C35 C45 C39 0.2(2) . . . . ?
C34A C35 C45 C39 166.0(4) . . . . ?
C34 C35 C45 C39 -171.7(2) . . . . ?
C38 C39 C45 C43 179.38(16) . . . . ?
C40 C39 C45 C43 0.5(2) . . . . ?
C38 C39 C45 C35 -0.4(2) . . . . ?
C40 C39 C45 C35 -179.24(14) . . . . ?
N5 N6 C46 C47 -177.65(14) . . . . ?
N6 C46 C47 C52 179.20(15) . . . . ?
N6 C46 C47 C48 -0.2(2) . . . . ?
C52 C47 C48 C49 -0.9(2) . . . . ?
C46 C47 C48 C49 178.51(14) . . . . ?
C47 C48 C49 C50 0.7(2) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C48 C49 C50 B2 179.36(14) . . . . ?
O8 B2 C50 C51 -178.67(14) . . . . ?
O7 B2 C50 C51 1.1(2) . . . . ?
O8 B2 C50 C49 2.2(2) . . . . ?
O7 B2 C50 C49 -178.01(13) . . . . ?
C49 C50 C51 C52 -1.0(2) . . . . ?
B2 C50 C51 C52 179.84(13) . . . . ?
C50 C51 C52 C47 0.8(2) . . . . ?
C48 C47 C52 C51 0.1(2) . . . . ?
C46 C47 C52 C51 -179.30(14) . . . . ?
B2 O7 C53 C54 -142.09(15) . . . . ?
B2 O7 C53 C55 99.36(15) . . . . ?
B2 O7 C53 C56 -20.96(16) . . . . ?
B2 O8 C56 C57 95.77(14) . . . . ?
B2 O8 C56 C58 -144.79(14) . . . . ?
B2 O8 C56 C53 -23.92(15) . . . . ?
O7 C53 C56 O8 26.99(15) . . . . ?
C54 C53 C56 O8 143.85(13) . . . . ?
C55 C53 C56 O8 -87.22(15) . . . . ?
O7 C53 C56 C57 -87.42(14) . . . . ?
C54 C53 C56 C57 29.44(18) . . . . ?
C55 C53 C56 C57 158.37(13) . . . . ?
O7 C53 C56 C58 144.87(13) . . . . ?
C54 C53 C56 C58 -98.28(17) . . . . ?
C55 C53 C56 C58 30.65(18) . . . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.038

