# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_7d
_database_code_depnum_ccdc_archive 'CCDC 2352195'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology
Poland
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
2-(3,6-di-tert-butyl-9H-carbazol-9-yl)-12-phenyl-12H-spiro[benzo[e]benzo[4,5]imidazo[1,2-c][1,3,2]oxazaborinine-6,10-dibenzo[b,e][1,4]thiaborinine] 5,5-dioxide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H44 B N3 O3 S'
_chemical_formula_sum            'C51 H44 B N3 O3 S'
_chemical_formula_weight         789.76

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6893(17)
_cell_length_b                   17.0215(12)
_cell_length_c                   17.5516(11)
_cell_angle_alpha                72.926(6)
_cell_angle_beta                 89.280(7)
_cell_angle_gamma                89.954(8)
_cell_volume                     4194.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5079
_cell_measurement_theta_min      2.5710
_cell_measurement_theta_max      64.2040

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    1.054
_exptl_crystal_size_max          0.1321
_exptl_crystal_size_mid          0.1063
_exptl_crystal_size_min          0.0755
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -4 6 0.0390 -6.1920 -4.2254 5.7900 -0.0868 -0.3599 0.9289
-1 8 -5 0.0617 -1.3758 7.7717 -5.2461 0.2224 0.9274 -0.3009
9 0 -4 0.0653 8.9485 -0.1566 -3.6705 -0.0483 -0.2042 -0.9777
0 -8 6 0.0308 0.0595 -7.5646 5.6480 -0.2102 -0.8761 0.4340
-6 3 8 0.0396 -6.4754 3.2092 8.2134 0.4881 -0.0131 0.8727
-2 8 10 0.0368 -1.5891 8.0532 9.6441 0.9309 -0.0242 0.3644
-6 -3 7 0.0353 -6.0127 -2.7822 7.0648 0.0658 -0.3570 0.9318
-9 2 -3 0.0487 -9.0155 1.8743 -2.5876 -0.1367 0.7334 0.6660
-6 3 -6 0.0505 -6.3882 3.4239 -6.4026 -0.1784 0.9594 0.2184
8 2 -5 0.0625 7.9337 1.7533 -5.1411 -0.0122 0.0686 -0.9976
9 0 -1 0.0633 9.4307 -0.0418 -1.4764 0.0683 -0.3645 -0.9287
4 -4 8 0.0445 3.6704 -3.9923 8.0934 0.1813 -0.9762 0.1194
1 -9 -9 0.0306 0.9940 -9.0119 -8.9721 -0.9685 -0.0546 -0.2560
-1 11 5 0.0508 -0.9951 11.0065 4.9728 0.9072 0.4502 0.0302
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   '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 zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            21491
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         65.449
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.835
_reflns_number_total             12681
_reflns_number_gt                7691
_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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12681
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1661
_refine_ls_wR_factor_ref         0.4708
_refine_ls_wR_factor_gt          0.4312
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_restrained_S_all      1.436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT084_7d                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: The crystal was of low quality.
;

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 0.31717(19) 0.95079(13) 0.20230(13) 0.0499(6) Uani 1 1 d . . . . .
S2 S 0.7423(2) -0.47729(13) 0.31227(13) 0.0503(7) Uani 1 1 d . . . . .
O4 O 0.7152(5) -0.2582(4) 0.3569(4) 0.0478(16) Uani 1 1 d . . . . .
O1 O 0.2090(5) 0.7157(4) 0.1781(4) 0.0467(15) Uani 1 1 d . . . . .
N1 N 0.2968(6) 0.4052(4) 0.1600(4) 0.0407(16) Uani 1 1 d . U . . .
N2 N 0.3063(6) 0.7813(5) 0.0624(4) 0.0426(17) Uani 1 1 d . . . . .
N3 N 0.3554(6) 0.7197(4) -0.0249(4) 0.0432(18) Uani 1 1 d . . . . .
N6 N 0.8778(6) -0.2320(4) 0.5348(4) 0.0391(16) Uani 1 1 d . . . . .
N4 N 0.7988(6) 0.0669(4) 0.3334(4) 0.0423(18) Uani 1 1 d . . . . .
N5 N 0.8316(5) -0.3069(4) 0.4585(4) 0.0393(16) Uani 1 1 d . . . . .
O5 O 0.7795(6) -0.5570(4) 0.3193(4) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.2799(7) 0.6332(5) 0.1045(5) 0.0396(19) Uani 1 1 d . . . . .
O2 O 0.2958(6) 0.9734(4) 0.2740(4) 0.062(2) Uani 1 1 d . . . . .
C47 C 0.1993(7) 0.8671(5) 0.1303(5) 0.044(2) Uani 1 1 d . . . . .
C77 C 0.7921(7) -0.1613(5) 0.4083(5) 0.042(2) Uani 1 1 d . . . . .
C78 C 0.8144(6) -0.0810(5) 0.4015(5) 0.0376(18) Uani 1 1 d . . . . .
H78 H 0.8552 -0.0695 0.4385 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3020(7) 0.5546(5) 0.1001(5) 0.0396(19) Uani 1 1 d . . . . .
H26 H 0.3391 0.5484 0.0575 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3303(7) 0.2878(5) 0.1254(5) 0.041(2) Uani 1 1 d . . . . .
C81 C 0.8801(6) -0.3593(5) 0.5210(5) 0.0397(19) Uani 1 1 d . . . . .
C1 C 0.3350(7) 0.3496(5) 0.2253(5) 0.043(2) Uani 1 1 d . . . . .
C79 C 0.8321(7) -0.2310(5) 0.4678(5) 0.0387(19) Uani 1 1 d . . . . .
C74 C 0.7189(7) -0.0359(6) 0.2870(5) 0.048(2) Uani 1 1 d . . . . .
H74 H 0.6921 0.0071 0.2462 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3784(7) 0.8034(5) -0.0572(5) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.2276(6) 0.6437(5) 0.1684(5) 0.0378(18) Uani 1 1 d . . . . .
O3 O 0.3701(6) 1.0091(4) 0.1420(4) 0.062(2) Uani 1 1 d . . . . .
C103 C 0.8341(7) -0.4051(5) 0.2879(5) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.3202(7) 0.2152(5) -0.0599(5) 0.042(2) Uani 1 1 d . . . . .
C27 C 0.3133(7) 0.7090(5) 0.0469(5) 0.0390(19) Uani 1 1 d . . . . .
C56 C 0.8143(7) 0.2000(5) 0.4991(5) 0.043(2) Uani 1 1 d . . . . .
C59 C 0.8522(6) 0.1973(5) 0.2833(5) 0.0380(19) Uani 1 1 d . . . . .
C8 C 0.3362(6) 0.2391(5) 0.0744(5) 0.0396(19) Uani 1 1 d . . . . .
H8 H 0.3579 0.1843 0.0933 0.048 Uiso 1 1 calc R U . . .
C80 C 0.9079(6) -0.3117(5) 0.5697(5) 0.0379(18) Uani 1 1 d . . . . .
C57 C 0.7826(7) 0.1173(6) 0.5262(5) 0.047(2) Uani 1 1 d . . . . .
H57 H 0.7662 0.0948 0.5808 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2690(7) 0.4849(5) 0.1588(5) 0.0420(19) Uani 1 1 d . U . . .
C54 C 0.8295(6) 0.1838(5) 0.3674(5) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.2961(7) 0.3694(5) 0.0972(5) 0.041(2) Uani 1 1 d . . . . .
C82 C 0.9023(7) -0.4412(5) 0.5382(5) 0.043(2) Uani 1 1 d . . . . .
H82 H 0.8823 -0.4741 0.5063 0.051 Uiso 1 1 calc R U . . .
C87 C 0.8127(7) -0.1627(5) 0.6249(5) 0.042(2) Uani 1 1 d . . . . .
H87 H 0.7618 -0.1987 0.6312 0.051 Uiso 1 1 calc R U . . .
C91 C 0.9597(6) -0.1207(5) 0.5665(5) 0.0388(19) Uani 1 1 d . . . . .
H91 H 1.0086 -0.1272 0.5330 0.047 Uiso 1 1 calc R U . . .
C76 C 0.7379(7) -0.1813(5) 0.3516(5) 0.044(2) Uani 1 1 d . . . . .
C75 C 0.6992(7) -0.1164(5) 0.2916(5) 0.041(2) Uani 1 1 d . . . . .
H75 H 0.6593 -0.1281 0.2541 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3570(7) 0.2758(5) 0.2069(5) 0.0404(19) Uani 1 1 d . . . . .
C90 C 0.9652(7) -0.0637(5) 0.6085(5) 0.043(2) Uani 1 1 d . . . . .
H90 H 1.0179 -0.0300 0.6028 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2117(7) 0.4968(5) 0.2191(5) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.1859 0.4502 0.2572 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2153(7) 0.9346(5) 0.1597(5) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.4580(7) 0.6203(6) -0.0566(5) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.5003 0.6281 -0.0189 0.052 Uiso 1 1 calc R U . . .
C83 C 0.9557(7) -0.4730(5) 0.6050(5) 0.041(2) Uani 1 1 d . . . . .
H83 H 0.9749 -0.5286 0.6173 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2797(7) 0.3523(6) -0.0313(5) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.2634 0.3745 -0.0856 0.056 Uiso 1 1 calc R U . . .
C73 C 0.7780(7) -0.0160(5) 0.3411(5) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.2726(7) 0.4013(5) 0.0177(5) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.2520 0.4564 -0.0023 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3098(7) 0.2716(5) -0.0055(5) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.3469(7) 0.8419(5) -0.0015(5) 0.0397(19) Uani 1 1 d . . . . .
C55 C 0.8352(7) 0.2329(5) 0.4181(5) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.8534 0.2888 0.3976 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4057(7) 0.2966(6) 0.3500(5) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.4230 0.3031 0.3998 0.061 Uiso 1 1 calc R U . . .
C89 C 0.8942(8) -0.0553(5) 0.6592(6) 0.050(2) Uani 1 1 d . . . . .
H89 H 0.8985 -0.0161 0.6879 0.060 Uiso 1 1 calc R U . . .
C98 C 0.8453(7) -0.3444(6) 0.3249(5) 0.044(2) Uani 1 1 d . . . . .
C30 C 0.4224(7) 0.8439(6) -0.1280(5) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.4417 0.8164 -0.1653 0.052 Uiso 1 1 calc R U . . .
C53 C 0.7985(7) 0.1019(5) 0.3961(5) 0.0397(19) Uani 1 1 d . . . . .
O6 O 0.6715(6) -0.4486(4) 0.2556(4) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.8184(8) 0.2486(5) 0.5608(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.3595(8) 0.3597(6) 0.2987(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.3447 0.4083 0.3123 0.060 Uiso 1 1 calc R U . . .
C60 C 0.8943(7) 0.2630(6) 0.2251(5) 0.047(2) Uani 1 1 d . . . . .
H60 H 0.9070 0.3127 0.2372 0.056 Uiso 1 1 calc R U . . .
C88 C 0.8165(8) -0.1050(6) 0.6674(5) 0.053(2) Uani 1 1 d . . . . .
H88 H 0.7674 -0.0995 0.7011 0.064 Uiso 1 1 calc R U . . .
C84 C 0.9822(7) -0.4267(5) 0.6546(5) 0.044(2) Uani 1 1 d . . . . .
H84 H 1.0180 -0.4515 0.7000 0.053 Uiso 1 1 calc R U . . .
C86 C 0.8836(7) -0.1670(5) 0.5737(5) 0.041(2) Uani 1 1 d . . . . .
C64 C 0.8315(7) 0.1247(6) 0.2656(5) 0.042(2) Uani 1 1 d . . . . .
C85 C 0.9570(7) -0.3446(5) 0.6384(5) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.9725 -0.3129 0.6728 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1923(8) 0.5723(6) 0.2243(5) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.1541 0.5777 0.2665 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3626(7) 0.9249(6) -0.0140(5) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.3433 0.9518 0.0238 0.054 Uiso 1 1 calc R U . . .
C58 C 0.7748(7) 0.0687(5) 0.4764(5) 0.041(2) Uani 1 1 d . . . . .
H58 H 0.7537 0.0136 0.4962 0.050 Uiso 1 1 calc R U . . .
C93 C 0.7006(8) -0.4762(5) 0.4062(6) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.3757(6) 0.6608(5) -0.0679(5) 0.0371(18) Uani 1 1 d . . . . .
C63 C 0.8510(7) 0.1178(5) 0.1891(5) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.8358 0.0693 0.1757 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4029(7) 0.2131(6) 0.2621(5) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.4161 0.1632 0.2504 0.052 Uiso 1 1 calc R U . . .
C48 C 0.1168(8) 0.8665(6) 0.0941(5) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.1038 0.8216 0.0740 0.060 Uiso 1 1 calc R U . . .
C42 C 0.3752(7) 0.8560(6) 0.2304(5) 0.047(2) Uani 1 1 d . . . . .
C62 C 0.8926(8) 0.1826(6) 0.1345(5) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.9055 0.1779 0.0828 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3172(8) 0.6563(6) -0.1256(6) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.2631 0.6881 -0.1347 0.060 Uiso 1 1 calc R U . . .
C61 C 0.9173(8) 0.2563(6) 0.1509(5) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.4293(7) 0.2233(6) 0.3343(5) 0.045(2) Uani 1 1 d . . . . .
C67 C 0.8618(8) 0.3358(6) 0.5219(6) 0.054(2) Uani 1 1 d . . . . .
H67A H 0.9237 0.3295 0.5031 0.081 Uiso 1 1 calc R U . . .
H67B H 0.8639 0.3660 0.5616 0.081 Uiso 1 1 calc R U . . .
H67C H 0.8248 0.3663 0.4768 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4182(8) 0.5597(7) -0.1594(6) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.4320 0.5241 -0.1907 0.067 Uiso 1 1 calc R U . . .
C92 C 0.7115(8) -0.4098(6) 0.4360(5) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.4363(8) 0.9270(6) -0.1407(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.4658 0.9582 -0.1884 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4076(7) 0.9670(5) -0.0840(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.4194 1.0241 -0.0943 0.062 Uiso 1 1 calc R U . . .
C51 C 0.1509(9) 0.9986(6) 0.1514(5) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.1640 1.0444 0.1699 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4081(8) 0.7187(7) 0.2295(5) 0.055(2) Uani 1 1 d . . . . .
H45 H 0.3956 0.6724 0.2115 0.066 Uiso 1 1 calc R U . . .
C102 C 0.8887(8) -0.4120(7) 0.2241(5) 0.054(3) Uani 1 1 d . . . . .
H102 H 0.8754 -0.4524 0.1983 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4859(9) 0.1589(8) 0.3959(6) 0.066(3) Uani 1 1 d . . . . .
C41 C 0.3526(7) 0.7911(6) 0.2019(5) 0.046(2) Uani 1 1 d . . . . .
C99 C 0.9200(8) -0.2924(6) 0.2977(5) 0.050(2) Uani 1 1 d . . . . .
H99 H 0.9324 -0.2512 0.3228 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4777(8) 0.5669(6) -0.1029(6) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.5325 0.5361 -0.0946 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4476(8) 0.8525(7) 0.2829(6) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.4618 0.8992 0.2998 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0687(8) 0.9930(6) 0.1160(6) 0.056(2) Uani 1 1 d . . . . .
H50 H 0.0233 1.0337 0.1124 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4215(8) 0.1942(7) -0.0657(6) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.4567 0.2451 -0.0867 0.085 Uiso 1 1 calc R U . . .
H15B H 0.4289 0.1599 -0.1014 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4436 0.1644 -0.0126 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3382(9) 0.6037(7) -0.1713(6) 0.060(3) Uani 1 1 d . . . . .
H35 H 0.2971 0.5983 -0.2108 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2618(8) 0.1384(6) -0.0265(6) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.2652 0.1041 -0.0626 0.083 Uiso 1 1 calc R U . . .
H14B H 0.1985 0.1544 -0.0214 0.083 Uiso 1 1 calc R U . . .
H14C H 0.2843 0.1072 0.0261 0.083 Uiso 1 1 calc R U . . .
C96 C 0.6171(8) -0.4834(7) 0.5494(7) 0.058(3) Uani 1 1 d . . . . .
H96 H 0.5896 -0.4861 0.5994 0.070 Uiso 1 1 calc R U . . .
C97 C 0.6687(8) -0.4157(6) 0.5095(7) 0.057(3) Uani 1 1 d . . . . .
H97 H 0.6754 -0.3720 0.5324 0.069 Uiso 1 1 calc R U . . .
C46 C 0.4776(8) 0.7150(7) 0.2806(6) 0.063(3) Uani 1 1 d . . . . .
H46 H 0.5136 0.6668 0.2972 0.076 Uiso 1 1 calc R U . . .
C49 C 0.0525(8) 0.9263(6) 0.0852(6) 0.055(2) Uani 1 1 d . . . . .
H49 H -0.0026 0.9233 0.0585 0.066 Uiso 1 1 calc R U . . .
B1 B 0.2665(9) 0.7904(7) 0.1445(6) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.2868(11) 0.2593(6) -0.1462(6) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.3318 0.3006 -0.1740 0.101 Uiso 1 1 calc R U . . .
H16B H 0.2284 0.2863 -0.1433 0.101 Uiso 1 1 calc R U . . .
H16C H 0.2792 0.2188 -0.1754 0.101 Uiso 1 1 calc R U . . .
C101 C 0.9622(9) -0.3593(7) 0.1989(5) 0.062(3) Uani 1 1 d . . . . .
H101 H 1.0020 -0.3642 0.1575 0.074 Uiso 1 1 calc R U . . .
C100 C 0.9756(9) -0.2978(7) 0.2372(6) 0.060(3) Uani 1 1 d . . . . .
H100 H 1.0244 -0.2598 0.2202 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4969(8) 0.7832(7) 0.3095(7) 0.061(3) Uani 1 1 d . . . . .
H44 H 0.5439 0.7798 0.3470 0.073 Uiso 1 1 calc R U . . .
C68 C 0.8760(9) 0.2014(7) 0.6298(6) 0.062(3) Uani 1 1 d . . . . .
H68A H 0.9389 0.1992 0.6113 0.092 Uiso 1 1 calc R U . . .
H68B H 0.8520 0.1455 0.6512 0.092 Uiso 1 1 calc R U . . .
H68C H 0.8745 0.2290 0.6715 0.092 Uiso 1 1 calc R U . . .
B2 B 0.7771(9) -0.3298(6) 0.3900(6) 0.047(3) Uani 1 1 d . . . . .
C66 C 0.7234(8) 0.2589(7) 0.5877(6) 0.059(3) Uani 1 1 d . . . . .
H66A H 0.6878 0.2905 0.5421 0.088 Uiso 1 1 calc R U . . .
H66B H 0.7247 0.2882 0.6281 0.088 Uiso 1 1 calc R U . . .
H66C H 0.6953 0.2048 0.6106 0.088 Uiso 1 1 calc R U . . .
C69 C 0.9691(9) 0.3226(8) 0.0873(6) 0.066(3) Uani 1 1 d . U . . .
C95 C 0.6054(9) -0.5470(6) 0.5167(7) 0.062(3) Uani 1 1 d . . . . .
H95 H 0.5695 -0.5934 0.5440 0.074 Uiso 1 1 calc R U . . .
C94 C 0.6448(8) -0.5438(6) 0.4458(7) 0.056(3) Uani 1 1 d . . . . .
H94 H 0.6350 -0.5870 0.4226 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5741(12) 0.2033(12) 0.4131(12) 0.114(6) Uani 1 1 d . . . . .
H18A H 0.5567 0.2469 0.4365 0.171 Uiso 1 1 calc R U . . .
H18B H 0.6078 0.2274 0.3631 0.171 Uiso 1 1 calc R U . . .
H18C H 0.6128 0.1633 0.4503 0.171 Uiso 1 1 calc R U . . .
C70 C 0.9988(15) 0.3922(10) 0.1175(7) 0.106(7) Uani 1 1 d . . . . .
H70A H 1.0485 0.3738 0.1553 0.160 Uiso 1 1 calc R U . . .
H70B H 0.9474 0.4102 0.1443 0.160 Uiso 1 1 calc R U . . .
H70C H 1.0200 0.4381 0.0726 0.160 Uiso 1 1 calc R U . . .
C19 C 0.5163(16) 0.0931(9) 0.3660(8) 0.112(7) Uani 1 1 d . . . . .
H19A H 0.5484 0.0521 0.4080 0.168 Uiso 1 1 calc R U . . .
H19B H 0.5576 0.1151 0.3203 0.168 Uiso 1 1 calc R U . . .
H19C H 0.4637 0.0674 0.3491 0.168 Uiso 1 1 calc R U . . .
C72 C 1.0554(11) 0.2846(11) 0.0624(10) 0.097(5) Uani 1 1 d . U . . .
H72A H 1.0381 0.2424 0.0374 0.146 Uiso 1 1 calc R U . . .
H72B H 1.0919 0.2595 0.1097 0.146 Uiso 1 1 calc R U . . .
H72C H 1.0911 0.3275 0.0244 0.146 Uiso 1 1 calc R U . . .
C71 C 0.9094(13) 0.3547(8) 0.0132(7) 0.089(5) Uani 1 1 d . . . . .
H71A H 0.8776 0.3085 0.0026 0.133 Uiso 1 1 calc R U . . .
H71B H 0.9479 0.3823 -0.0329 0.133 Uiso 1 1 calc R U . . .
H71C H 0.8648 0.3937 0.0227 0.133 Uiso 1 1 calc R U . . .
C20 C 0.4341(15) 0.1339(11) 0.4763(8) 0.105(6) Uani 1 1 d . . . . .
H20A H 0.4179 0.1833 0.4913 0.157 Uiso 1 1 calc R U . . .
H20B H 0.4729 0.0986 0.5174 0.157 Uiso 1 1 calc R U . . .
H20C H 0.3786 0.1039 0.4715 0.157 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 O3 1.440(8) . ?
S1 O2 1.450(7) . ?
S1 C52 1.738(11) . ?
S1 C42 1.765(10) . ?
S2 O6 1.432(8) . ?
S2 O5 1.435(7) . ?
S2 C93 1.757(11) . ?
S2 C103 1.786(10) . ?
O4 C76 1.327(10) . ?
O4 B2 1.498(14) . ?
O1 C24 1.313(10) . ?
O1 B1 1.493(13) . ?
N1 C1 1.380(12) . ?
N1 C11 1.407(11) . ?
N1 C21 1.410(12) . ?
N2 C27 1.339(11) . ?
N2 C28 1.407(12) . ?
N2 B1 1.598(11) . ?
N3 C27 1.361(11) . ?
N3 C29 1.410(11) . ?
N3 C34 1.449(11) . ?
N6 C79 1.357(11) . ?
N6 C80 1.390(11) . ?
N6 C86 1.464(10) . ?
N4 C64 1.383(11) . ?
N4 C53 1.396(11) . ?
N4 C73 1.411(10) . ?
N5 C79 1.347(10) . ?
N5 C81 1.397(11) . ?
N5 B2 1.593(12) . ?
C25 C24 1.406(12) . ?
C25 C26 1.399(12) . ?
C25 C27 1.466(11) . ?
C47 C48 1.378(16) . ?
C47 C52 1.411(12) . ?
C47 B1 1.598(16) . ?
C77 C78 1.375(12) . ?
C77 C76 1.400(12) . ?
C77 C79 1.460(12) . ?
C78 C73 1.400(12) . ?
C78 H78 0.9500 . ?
C26 C21 1.405(12) . ?
C26 H26 0.9500 . ?
C7 C8 1.391(12) . ?
C7 C11 1.424(12) . ?
C7 C6 1.443(12) . ?
C81 C82 1.378(13) . ?
C81 C80 1.401(11) . ?
C1 C2 1.401(12) . ?
C1 C6 1.422(12) . ?
C74 C75 1.378(12) . ?
C74 C73 1.407(13) . ?
C74 H74 0.9500 . ?
C29 C30 1.383(13) . ?
C29 C28 1.401(12) . ?
C24 C23 1.414(12) . ?
C103 C98 1.383(13) . ?
C103 C102 1.402(14) . ?
C13 C14 1.526(14) . ?
C13 C15 1.539(16) . ?
C13 C12 1.547(11) . ?
C13 C16 1.565(13) . ?
C56 C55 1.396(12) . ?
C56 C57 1.424(13) . ?
C56 C65 1.545(12) . ?
C59 C64 1.394(12) . ?
C59 C60 1.411(12) . ?
C59 C54 1.459(12) . ?
C8 C12 1.406(12) . ?
C8 H8 0.9500 . ?
C80 C85 1.383(13) . ?
C57 C58 1.374(13) . ?
C57 H57 0.9500 . ?
C21 C22 1.404(13) . ?
C54 C55 1.392(12) . ?
C54 C53 1.411(12) . ?
C11 C10 1.389(13) . ?
C82 C83 1.389(14) . ?
C82 H82 0.9500 . ?
C87 C86 1.383(14) . ?
C87 C88 1.399(12) . ?
C87 H87 0.9500 . ?
C91 C86 1.351(13) . ?
C91 C90 1.383(12) . ?
C91 H91 0.9500 . ?
C76 C75 1.409(13) . ?
C75 H75 0.9500 . ?
C6 C5 1.393(13) . ?
C90 C89 1.397(15) . ?
C90 H90 0.9500 . ?
C22 C23 1.345(13) . ?
C22 H22 0.9500 . ?
C52 C51 1.418(15) . ?
C38 C34 1.379(14) . ?
C38 C37 1.413(13) . ?
C38 H38 0.9500 . ?
C83 C84 1.393(12) . ?
C83 H83 0.9500 . ?
C9 C10 1.366(13) . ?
C9 C12 1.389(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C28 C33 1.384(12) . ?
C55 H55 0.9500 . ?
C3 C2 1.368(15) . ?
C3 C4 1.397(14) . ?
C3 H3 0.9500 . ?
C89 C88 1.401(15) . ?
C89 H89 0.9500 . ?
C98 C99 1.400(15) . ?
C98 B2 1.585(15) . ?
C30 C31 1.381(13) . ?
C30 H30 0.9500 . ?
C53 C58 1.394(11) . ?
C65 C66 1.495(16) . ?
C65 C68 1.510(15) . ?
C65 C67 1.571(12) . ?
C2 H2 0.9500 . ?
C60 C61 1.379(14) . ?
C60 H60 0.9500 . ?
C88 H88 0.9500 . ?
C84 C85 1.393(13) . ?
C84 H84 0.9500 . ?
C64 C63 1.409(12) . ?
C85 H85 0.9500 . ?
C23 H23 0.9500 . ?
C33 C32 1.387(13) . ?
C33 H33 0.9500 . ?
C58 H58 0.9500 . ?
C93 C92 1.388(13) . ?
C93 C94 1.413(15) . ?
C34 C39 1.355(13) . ?
C63 C62 1.369(14) . ?
C63 H63 0.9500 . ?
C5 C4 1.388(13) . ?
C5 H5 0.9500 . ?
C48 C49 1.364(16) . ?
C48 H48 0.9500 . ?
C42 C41 1.383(14) . ?
C42 C43 1.405(15) . ?
C62 C61 1.415(14) . ?
C62 H62 0.9500 . ?
C39 C35 1.399(14) . ?
C39 H39 0.9500 . ?
C61 C69 1.529(14) . ?
C4 C17 1.546(14) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C36 C37 1.362(15) . ?
C36 C35 1.378(18) . ?
C36 H36 0.9500 . ?
C92 C97 1.406(15) . ?
C92 B2 1.664(14) . ?
C31 C32 1.420(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C51 C50 1.381(17) . ?
C51 H51 0.9500 . ?
C45 C46 1.356(17) . ?
C45 C41 1.440(15) . ?
C45 H45 0.9500 . ?
C102 C101 1.386(18) . ?
C102 H102 0.9500 . ?
C17 C19 1.438(18) . ?
C17 C20 1.541(19) . ?
C17 C18 1.58(2) . ?
C41 B1 1.630(16) . ?
C99 C100 1.356(16) . ?
C99 H99 0.9500 . ?
C37 H37 0.9500 . ?
C43 C44 1.349(17) . ?
C43 H43 0.9500 . ?
C50 C49 1.415(15) . ?
C50 H50 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C96 C95 1.379(15) . ?
C96 C97 1.380(16) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C46 C44 1.425(17) . ?
C46 H46 0.9500 . ?
C49 H49 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C101 C100 1.414(16) . ?
C101 H101 0.9500 . ?
C100 H100 0.9500 . ?
C44 H44 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 C70 1.502(17) . ?
C69 C71 1.539(17) . ?
C69 C72 1.54(2) . ?
C95 C94 1.352(16) . ?
C95 H95 0.9500 . ?
C94 H94 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O3 S1 O2 116.4(4) . . ?
O3 S1 C52 107.8(4) . . ?
O2 S1 C52 108.1(5) . . ?
O3 S1 C42 108.9(5) . . ?
O2 S1 C42 108.1(4) . . ?
C52 S1 C42 107.1(4) . . ?
O6 S2 O5 117.5(4) . . ?
O6 S2 C93 108.0(5) . . ?
O5 S2 C93 108.5(4) . . ?
O6 S2 C103 108.4(4) . . ?
O5 S2 C103 107.5(5) . . ?
C93 S2 C103 106.4(4) . . ?
C76 O4 B2 123.1(7) . . ?
C24 O1 B1 123.6(8) . . ?
C1 N1 C11 107.9(7) . . ?
C1 N1 C21 123.8(7) . . ?
C11 N1 C21 128.2(7) . . ?
C27 N2 C28 108.1(7) . . ?
C27 N2 B1 123.2(7) . . ?
C28 N2 B1 128.5(7) . . ?
C27 N3 C29 108.8(7) . . ?
C27 N3 C34 130.1(7) . . ?
C29 N3 C34 121.1(7) . . ?
C79 N6 C80 107.9(6) . . ?
C79 N6 C86 128.2(7) . . ?
C80 N6 C86 123.2(7) . . ?
C64 N4 C53 108.3(7) . . ?
C64 N4 C73 126.5(7) . . ?
C53 N4 C73 124.9(7) . . ?
C79 N5 C81 108.3(7) . . ?
C79 N5 B2 123.4(7) . . ?
C81 N5 B2 128.1(7) . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 C27 115.6(8) . . ?
C26 C25 C27 123.3(8) . . ?
C48 C47 C52 116.0(9) . . ?
C48 C47 B1 120.2(8) . . ?
C52 C47 B1 123.6(9) . . ?
C78 C77 C76 121.3(8) . . ?
C78 C77 C79 122.9(8) . . ?
C76 C77 C79 115.4(8) . . ?
C77 C78 C73 121.2(8) . . ?
C77 C78 H78 119.4 . . ?
C73 C78 H78 119.4 . . ?
C25 C26 C21 119.8(8) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C8 C7 C11 120.1(8) . . ?
C8 C7 C6 133.2(8) . . ?
C11 C7 C6 106.6(7) . . ?
C82 C81 N5 131.9(8) . . ?
C82 C81 C80 121.6(8) . . ?
N5 C81 C80 106.5(8) . . ?
N1 C1 C2 129.5(8) . . ?
N1 C1 C6 110.0(7) . . ?
C2 C1 C6 120.3(9) . . ?
N5 C79 N6 109.9(7) . . ?
N5 C79 C77 121.2(7) . . ?
N6 C79 C77 128.8(7) . . ?
C75 C74 C73 121.6(8) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C30 C29 C28 124.2(8) . . ?
C30 C29 N3 130.3(8) . . ?
C28 C29 N3 105.5(7) . . ?
O1 C24 C25 123.8(8) . . ?
O1 C24 C23 118.8(8) . . ?
C25 C24 C23 117.4(8) . . ?
C98 C103 C102 123.6(10) . . ?
C98 C103 S2 122.5(8) . . ?
C102 C103 S2 113.7(7) . . ?
C14 C13 C15 112.1(8) . . ?
C14 C13 C12 109.2(8) . . ?
C15 C13 C12 109.0(8) . . ?
C14 C13 C16 107.7(8) . . ?
C15 C13 C16 107.8(9) . . ?
C12 C13 C16 111.1(7) . . ?
N2 C27 N3 109.8(7) . . ?
N2 C27 C25 120.8(8) . . ?
N3 C27 C25 129.4(7) . . ?
C55 C56 C57 117.9(8) . . ?
C55 C56 C65 124.5(8) . . ?
C57 C56 C65 117.5(8) . . ?
C64 C59 C60 120.0(8) . . ?
C64 C59 C54 106.8(7) . . ?
C60 C59 C54 132.9(8) . . ?
C7 C8 C12 119.5(8) . . ?
C7 C8 H8 120.3 . . ?
C12 C8 H8 120.3 . . ?
C85 C80 N6 130.4(8) . . ?
C85 C80 C81 122.2(8) . . ?
N6 C80 C81 107.4(7) . . ?
C58 C57 C56 122.6(8) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C26 C21 C22 118.2(8) . . ?
C26 C21 N1 121.0(8) . . ?
C22 C21 N1 120.6(8) . . ?
C55 C54 C53 120.6(8) . . ?
C55 C54 C59 133.3(8) . . ?
C53 C54 C59 106.1(7) . . ?
C10 C11 N1 131.3(8) . . ?
C10 C11 C7 119.7(8) . . ?
N1 C11 C7 108.9(7) . . ?
C81 C82 C83 116.1(8) . . ?
C81 C82 H82 122.0 . . ?
C83 C82 H82 122.0 . . ?
C86 C87 C88 119.3(8) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C86 C91 C90 119.1(9) . . ?
C86 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
O4 C76 C77 122.5(8) . . ?
O4 C76 C75 119.3(8) . . ?
C77 C76 C75 117.9(8) . . ?
C74 C75 C76 120.4(8) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 C7 133.4(8) . . ?
C1 C6 C7 106.5(7) . . ?
C91 C90 C89 120.6(8) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C47 C52 C51 122.0(10) . . ?
C47 C52 S1 123.6(8) . . ?
C51 C52 S1 114.2(7) . . ?
C34 C38 C37 118.0(9) . . ?
C34 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C82 C83 C84 122.8(8) . . ?
C82 C83 H83 118.6 . . ?
C84 C83 H83 118.6 . . ?
C10 C9 C12 123.0(8) . . ?
C10 C9 H9 118.5 . . ?
C12 C9 H9 118.5 . . ?
C78 C73 C74 117.5(8) . . ?
C78 C73 N4 122.3(8) . . ?
C74 C73 N4 120.2(8) . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C9 C12 C8 118.7(8) . . ?
C9 C12 C13 124.2(8) . . ?
C8 C12 C13 117.1(8) . . ?
C33 C28 C29 120.1(8) . . ?
C33 C28 N2 132.1(8) . . ?
C29 C28 N2 107.8(7) . . ?
C54 C55 C56 120.1(8) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C2 C3 C4 124.6(9) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C90 C89 C88 119.6(8) . . ?
C90 C89 H89 120.2 . . ?
C88 C89 H89 120.2 . . ?
C103 C98 C99 115.0(9) . . ?
C103 C98 B2 123.9(8) . . ?
C99 C98 B2 121.0(8) . . ?
C31 C30 C29 115.4(8) . . ?
C31 C30 H30 122.3 . . ?
C29 C30 H30 122.3 . . ?
C58 C53 N4 130.9(8) . . ?
C58 C53 C54 120.1(8) . . ?
N4 C53 C54 109.0(7) . . ?
C66 C65 C68 111.2(9) . . ?
C66 C65 C56 108.2(8) . . ?
C68 C65 C56 108.7(8) . . ?
C66 C65 C67 109.1(8) . . ?
C68 C65 C67 109.4(8) . . ?
C56 C65 C67 110.3(7) . . ?
C3 C2 C1 117.1(9) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C61 C60 C59 121.1(9) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C89 C88 C87 118.8(9) . . ?
C89 C88 H88 120.6 . . ?
C87 C88 H88 120.6 . . ?
C85 C84 C83 120.9(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C91 C86 C87 122.4(8) . . ?
C91 C86 N6 120.6(8) . . ?
C87 C86 N6 116.5(8) . . ?
N4 C64 C59 109.7(7) . . ?
N4 C64 C63 130.3(8) . . ?
C59 C64 C63 119.8(8) . . ?
C80 C85 C84 116.4(8) . . ?
C80 C85 H85 121.8 . . ?
C84 C85 H85 121.8 . . ?
C22 C23 C24 121.5(9) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C28 C33 C32 117.1(8) . . ?
C28 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C57 C58 C53 118.7(8) . . ?
C57 C58 H58 120.6 . . ?
C53 C58 H58 120.6 . . ?
C92 C93 C94 121.4(10) . . ?
C92 C93 S2 123.1(8) . . ?
C94 C93 S2 115.1(7) . . ?
C39 C34 C38 122.5(8) . . ?
C39 C34 N3 117.4(8) . . ?
C38 C34 N3 119.5(8) . . ?
C62 C63 C64 118.3(8) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C49 C48 C47 124.0(9) . . ?
C49 C48 H48 118.0 . . ?
C47 C48 H48 118.0 . . ?
C41 C42 C43 122.7(10) . . ?
C41 C42 S1 122.8(8) . . ?
C43 C42 S1 114.5(7) . . ?
C63 C62 C61 123.5(9) . . ?
C63 C62 H62 118.2 . . ?
C61 C62 H62 118.2 . . ?
C34 C39 C35 118.6(10) . . ?
C34 C39 H39 120.7 . . ?
C35 C39 H39 120.7 . . ?
C60 C61 C62 117.1(8) . . ?
C60 C61 C69 123.7(9) . . ?
C62 C61 C69 119.1(9) . . ?
C5 C4 C3 117.9(9) . . ?
C5 C4 C17 122.9(9) . . ?
C3 C4 C17 119.1(9) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C37 C36 C35 120.3(9) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C93 C92 C97 116.5(9) . . ?
C93 C92 B2 121.9(9) . . ?
C97 C92 B2 121.5(8) . . ?
C30 C31 C32 121.6(9) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 121.7(8) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C50 C51 C52 118.9(9) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C46 C45 C41 121.6(11) . . ?
C46 C45 H45 119.2 . . ?
C41 C45 H45 119.2 . . ?
C101 C102 C103 119.5(9) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C19 C17 C20 116.5(14) . . ?
C19 C17 C4 112.4(9) . . ?
C20 C17 C4 109.0(11) . . ?
C19 C17 C18 106.6(15) . . ?
C20 C17 C18 104.0(13) . . ?
C4 C17 C18 107.6(11) . . ?
C42 C41 C45 115.8(9) . . ?
C42 C41 B1 124.6(9) . . ?
C45 C41 B1 119.6(9) . . ?
C100 C99 C98 123.2(9) . . ?
C100 C99 H99 118.4 . . ?
C98 C99 H99 118.4 . . ?
C36 C37 C38 120.1(10) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C44 C43 C42 120.3(10) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C51 C50 C49 119.6(10) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C35 C39 120.4(10) . . ?
C36 C35 H35 119.8 . . ?
C39 C35 H35 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C95 C96 C97 120.1(10) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 C92 121.8(9) . . ?
C96 C97 H97 119.1 . . ?
C92 C97 H97 119.1 . . ?
C45 C46 C44 120.4(11) . . ?
C45 C46 H46 119.8 . . ?
C44 C46 H46 119.8 . . ?
C48 C49 C50 119.5(10) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
O1 B1 C47 106.1(9) . . ?
O1 B1 N2 104.9(7) . . ?
C47 B1 N2 111.8(8) . . ?
O1 B1 C41 110.8(8) . . ?
C47 B1 C41 115.3(8) . . ?
N2 B1 C41 107.4(9) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C102 C101 C100 117.5(10) . . ?
C102 C101 H101 121.2 . . ?
C100 C101 H101 121.2 . . ?
C99 C100 C101 121.0(11) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C43 C44 C46 119.2(10) . . ?
C43 C44 H44 120.4 . . ?
C46 C44 H44 120.4 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O4 B2 C98 112.5(8) . . ?
O4 B2 N5 104.8(7) . . ?
C98 B2 N5 110.5(9) . . ?
O4 B2 C92 107.1(9) . . ?
C98 B2 C92 115.3(8) . . ?
N5 B2 C92 106.0(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C69 C61 112.1(9) . . ?
C70 C69 C71 110.4(12) . . ?
C61 C69 C71 109.7(10) . . ?
C70 C69 C72 107.4(13) . . ?
C61 C69 C72 109.0(11) . . ?
C71 C69 C72 108.1(11) . . ?
C94 C95 C96 120.3(9) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C94 C93 119.9(9) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
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 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.297
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-4


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 2352196'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology
Poland
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 B N2 O4 S'
_chemical_formula_sum            'C45 H39 B N2 O4 S'
_chemical_formula_weight         714.65

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'
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'
B B 0.0090 0.0039 '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                   20.0869(5)
_cell_length_b                   15.9689(4)
_cell_length_c                   11.5988(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.769(2)
_cell_angle_gamma                90
_cell_volume                     3701.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    5824
_cell_measurement_theta_min      4.4140
_cell_measurement_theta_max      63.1050

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_min  0.81413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.01(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 zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            14828
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         70.947
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6949
_reflns_number_gt                4929
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6949
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_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 0.12647(3) 0.55514(4) 0.41159(5) 0.03203(17) Uani 1 1 d . . . . .
O2 O 0.25456(8) 0.49384(11) -0.09916(13) 0.0273(4) Uani 1 1 d . . . . .
O1 O 0.25642(8) 0.47700(11) 0.25311(13) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.18846(9) 0.54433(13) 0.48442(14) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.49457(9) 0.47835(12) 0.31316(15) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.43500(11) 0.48056(14) 0.23889(18) 0.0207(4) Uani 1 1 d . . . . .
C23 C 0.37374(11) 0.47402(14) 0.28291(18) 0.0204(4) Uani 1 1 d . . . . .
H23 H 0.3718 0.4643 0.3633 0.024 Uiso 1 1 calc R U . . .
C6 C 0.58111(11) 0.43174(14) 0.43929(17) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.19834(10) 0.48900(15) 0.05608(16) 0.0304(5) Uani 1 1 d . . . . .
C12 C 0.54749(11) 0.53525(14) 0.31008(18) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.38161(12) 0.49482(15) 0.04503(18) 0.0246(5) Uani 1 1 d . . . . .
H26 H 0.3840 0.4997 -0.0361 0.030 Uiso 1 1 calc R U . . .
O4 O 0.06918(10) 0.58216(14) 0.46724(16) 0.0466(5) Uani 1 1 d . . . . .
C21 C 0.31909(11) 0.49158(14) 0.08904(18) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.60135(11) 0.50922(14) 0.38811(17) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.48070(12) 0.34551(14) 0.42675(18) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.4357 0.3354 0.3968 0.028 Uiso 1 1 calc R U . . .
C8 C 0.65862(11) 0.56000(14) 0.40768(18) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.6955 0.5422 0.4595 0.026 Uiso 1 1 calc R U . . .
C25 C 0.43907(12) 0.49094(15) 0.11902(19) 0.0265(5) Uani 1 1 d . . . . .
H25 H 0.4815 0.4952 0.0898 0.032 Uiso 1 1 calc R U . . .
C53 C 0.25762(12) 0.49180(15) 0.01714(18) 0.0243(5) Uani 1 1 d . . . . .
C39 C 0.17355(12) 0.60095(17) 0.20740(19) 0.0293(5) Uani 1 1 d . . . . .
C22 C 0.31459(11) 0.48170(14) 0.20895(18) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.61424(12) 0.37530(15) 0.51686(17) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.6591 0.3859 0.5475 0.027 Uiso 1 1 calc R U . . .
C1 C 0.51477(11) 0.41604(14) 0.39425(17) 0.0205(4) Uani 1 1 d . . . . .
C15 C 0.57688(14) 0.16396(16) 0.6529(2) 0.0351(6) Uani 1 1 d . . . . .
H15A H 0.5652 0.1359 0.5785 0.053 Uiso 1 1 calc R U . . .
H15B H 0.5359 0.1810 0.6857 0.053 Uiso 1 1 calc R U . . .
H15C H 0.6023 0.1254 0.7064 0.053 Uiso 1 1 calc R U . . .
C33 C 0.13488(12) 0.44189(17) 0.2347(2) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.66092(12) 0.63627(15) 0.35086(19) 0.0251(5) Uani 1 1 d . . . . .
C32 C 0.18679(12) 0.49390(17) -0.1373(2) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.15083(13) 0.4906(2) -0.0418(2) 0.0369(6) Uani 1 1 d . . . . .
C16 C 0.68362(13) 0.21228(17) 0.5859(2) 0.0328(6) Uani 1 1 d . . . . .
H16A H 0.7110 0.2613 0.5719 0.049 Uiso 1 1 calc R U . . .
H16B H 0.6723 0.1822 0.5129 0.049 Uiso 1 1 calc R U . . .
H16C H 0.7087 0.1751 0.6418 0.049 Uiso 1 1 calc R U . . .
C11 C 0.54980(12) 0.61013(15) 0.24915(19) 0.0263(5) Uani 1 1 d . . . . .
H11 H 0.5138 0.6268 0.1945 0.032 Uiso 1 1 calc R U . . .
C3 C 0.51457(12) 0.29038(15) 0.50436(18) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.4918 0.2421 0.5279 0.029 Uiso 1 1 calc R U . . .
C13 C 0.61911(12) 0.24082(15) 0.63454(19) 0.0249(5) Uani 1 1 d . . . . .
C40 C 0.14075(12) 0.62768(17) 0.3020(2) 0.0304(5) Uani 1 1 d . . . . .
C17 C 0.71842(13) 0.69856(16) 0.3744(2) 0.0310(5) Uani 1 1 d . . . . .
C38 C 0.11485(13) 0.36628(19) 0.1816(2) 0.0380(6) Uani 1 1 d . . . . .
H38 H 0.1327 0.3508 0.1118 0.046 Uiso 1 1 calc R U . . .
C4 C 0.58164(11) 0.30341(14) 0.54953(17) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.60607(12) 0.65911(15) 0.2709(2) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.6082 0.7106 0.2303 0.034 Uiso 1 1 calc R U . . .
C34 C 0.10550(12) 0.46086(17) 0.3365(2) 0.0296(5) Uani 1 1 d . . . . .
C19 C 0.77412(14) 0.66556(17) 0.4630(2) 0.0358(6) Uani 1 1 d . . . . .
H19A H 0.7915 0.6128 0.4350 0.054 Uiso 1 1 calc R U . . .
H19B H 0.7561 0.6560 0.5373 0.054 Uiso 1 1 calc R U . . .
H19C H 0.8104 0.7068 0.4733 0.054 Uiso 1 1 calc R U . . .
C41 C 0.12162(14) 0.71009(19) 0.3190(2) 0.0391(6) Uani 1 1 d . . . . .
H41 H 0.0985 0.7247 0.3836 0.047 Uiso 1 1 calc R U . . .
C43 C 0.17039(15) 0.74739(19) 0.1465(2) 0.0435(7) Uani 1 1 d . . . . .
H43 H 0.1820 0.7889 0.0934 0.052 Uiso 1 1 calc R U . . .
C44 C 0.18703(14) 0.66467(18) 0.1296(2) 0.0367(6) Uani 1 1 d . . . . .
H44 H 0.2084 0.6504 0.0628 0.044 Uiso 1 1 calc R U . . .
C37 C 0.06952(15) 0.3126(2) 0.2277(3) 0.0459(7) Uani 1 1 d . . . . .
H37 H 0.0569 0.2617 0.1892 0.055 Uiso 1 1 calc R U . . .
C36 C 0.04287(15) 0.3336(2) 0.3295(3) 0.0455(7) Uani 1 1 d . . . . .
H36 H 0.0123 0.2968 0.3612 0.055 Uiso 1 1 calc R U . . .
C35 C 0.06084(13) 0.40825(19) 0.3848(2) 0.0381(6) Uani 1 1 d . . . . .
H35 H 0.0429 0.4232 0.4547 0.046 Uiso 1 1 calc R U . . .
C42 C 0.13676(16) 0.7703(2) 0.2405(3) 0.0465(7) Uani 1 1 d . . . . .
H42 H 0.1243 0.8270 0.2508 0.056 Uiso 1 1 calc R U . . .
B1 B 0.19052(14) 0.5029(2) 0.1899(2) 0.0289(6) Uani 1 1 d . . . . .
C31 C 0.15780(14) 0.49667(19) -0.2502(2) 0.0381(7) Uani 1 1 d . . . . .
H31 H 0.1835 0.4991 -0.3146 0.046 Uiso 1 1 calc R U . . .
C20 C 0.69116(17) 0.77923(17) 0.4226(3) 0.0481(8) Uani 1 1 d . . . . .
H20A H 0.6544 0.8006 0.3686 0.072 Uiso 1 1 calc R U . . .
H20B H 0.7269 0.8211 0.4325 0.072 Uiso 1 1 calc R U . . .
H20C H 0.6746 0.7677 0.4977 0.072 Uiso 1 1 calc R U . . .
C18 C 0.74911(16) 0.7177(2) 0.2610(2) 0.0490(8) Uani 1 1 d . . . . .
H18A H 0.7661 0.6659 0.2296 0.074 Uiso 1 1 calc R U . . .
H18B H 0.7859 0.7577 0.2764 0.074 Uiso 1 1 calc R U . . .
H18C H 0.7148 0.7419 0.2046 0.074 Uiso 1 1 calc R U . . .
C28 C 0.08204(15) 0.4904(3) -0.0551(2) 0.0595(10) Uani 1 1 d . . . . .
H28 H 0.0566 0.4893 0.0096 0.071 Uiso 1 1 calc R U . . .
C14 C 0.63710(15) 0.28330(17) 0.7520(2) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.6642 0.3332 0.7414 0.054 Uiso 1 1 calc R U . . .
H14B H 0.6626 0.2443 0.8045 0.054 Uiso 1 1 calc R U . . .
H14C H 0.5960 0.2996 0.7851 0.054 Uiso 1 1 calc R U . . .
C30 C 0.08909(16) 0.4957(2) -0.2629(2) 0.0506(8) Uani 1 1 d . . . . .
H30 H 0.0663 0.4976 -0.3387 0.061 Uiso 1 1 calc R U . . .
C29 C 0.05177(16) 0.4920(3) -0.1682(3) 0.0660(12) Uani 1 1 d . . . . .
H29 H 0.0043 0.4905 -0.1812 0.079 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 O3 1.4429(19) . ?
S1 O4 1.4410(19) . ?
S1 C34 1.769(3) . ?
S1 C40 1.765(3) . ?
O2 C53 1.345(3) . ?
O2 C32 1.388(3) . ?
O1 C22 1.324(3) . ?
O1 B1 1.505(3) . ?
N1 C12 1.402(3) . ?
N1 C1 1.401(3) . ?
N1 C24 1.403(3) . ?
C24 C23 1.383(3) . ?
C24 C25 1.411(3) . ?
C23 C22 1.399(3) . ?
C23 H23 0.9500 . ?
C6 C1 1.404(3) . ?
C6 C5 1.394(3) . ?
C6 C7 1.448(3) . ?
N2 C53 1.316(3) . ?
N2 C27 1.408(3) . ?
N2 B1 1.592(3) . ?
C12 C11 1.392(3) . ?
C12 C7 1.402(3) . ?
C26 C21 1.403(3) . ?
C26 C25 1.369(3) . ?
C26 H26 0.9500 . ?
C21 C53 1.419(3) . ?
C21 C22 1.412(3) . ?
C7 C8 1.407(3) . ?
C2 C3 1.387(3) . ?
C2 C1 1.389(3) . ?
C2 H2 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C25 H25 0.9500 . ?
C39 C40 1.402(3) . ?
C39 C44 1.404(4) . ?
C39 B1 1.620(4) . ?
C5 C4 1.393(3) . ?
C5 H5 0.9500 . ?
C15 C13 1.519(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 C34 1.406(3) . ?
C33 C38 1.396(4) . ?
C33 B1 1.607(4) . ?
C9 C10 1.415(3) . ?
C9 C17 1.528(3) . ?
C32 C31 1.379(3) . ?
C32 C27 1.383(3) . ?
C27 C28 1.375(4) . ?
C16 C13 1.534(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 C10 1.377(4) . ?
C11 H11 0.9500 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C13 C14 1.532(3) . ?
C13 C4 1.545(3) . ?
C40 C41 1.391(4) . ?
C17 C20 1.528(4) . ?
C17 C19 1.535(4) . ?
C17 C18 1.538(4) . ?
C38 C37 1.395(4) . ?
C38 H38 0.9500 . ?
C10 H10 0.9500 . ?
C34 C35 1.387(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.381(4) . ?
C43 C42 1.388(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C37 C36 1.385(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.385(4) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
C31 C30 1.373(4) . ?
C31 H31 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C29 1.392(4) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 117.04(11) . . ?
O3 S1 C34 109.58(12) . . ?
O4 S1 C34 108.29(13) . . ?
O3 S1 C40 107.89(12) . . ?
O4 S1 C40 108.73(13) . . ?
C34 S1 C40 104.60(12) . . ?
C53 O2 C32 105.33(18) . . ?
C22 O1 B1 124.28(17) . . ?
C12 N1 C1 107.96(18) . . ?
C12 N1 C24 124.78(18) . . ?
C1 N1 C24 126.99(19) . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 N1 120.47(18) . . ?
C25 C24 N1 118.5(2) . . ?
C24 C23 C22 119.95(19) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C7 107.17(19) . . ?
C5 C6 C7 133.0(2) . . ?
C53 N2 C27 106.61(19) . . ?
C53 N2 B1 120.76(19) . . ?
C27 N2 B1 131.2(2) . . ?
N1 C12 C11 129.3(2) . . ?
N1 C12 C7 109.23(19) . . ?
C11 C12 C7 121.3(2) . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C21 C53 122.9(2) . . ?
C26 C21 C22 120.7(2) . . ?
C53 C21 C22 116.2(2) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 C6 133.2(2) . . ?
C12 C7 C6 106.72(19) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C53 O2 113.16(19) . . ?
N2 C53 C21 124.2(2) . . ?
O2 C53 C21 122.6(2) . . ?
C40 C39 C44 114.7(2) . . ?
C40 C39 B1 120.9(2) . . ?
C44 C39 B1 124.3(2) . . ?
O1 C22 C23 119.06(19) . . ?
O1 C22 C21 122.3(2) . . ?
C23 C22 C21 118.6(2) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 N1 108.84(19) . . ?
C2 C1 N1 129.8(2) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C33 C38 115.5(2) . . ?
C34 C33 B1 120.3(2) . . ?
C38 C33 B1 124.1(2) . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 C17 123.2(2) . . ?
C10 C9 C17 118.3(2) . . ?
C31 C32 O2 127.5(2) . . ?
C31 C32 C27 123.8(2) . . ?
O2 C32 C27 108.61(19) . . ?
N2 C27 C32 106.3(2) . . ?
N2 C27 C28 133.0(2) . . ?
C32 C27 C28 120.7(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 C12 117.6(2) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C15 C13 C14 108.5(2) . . ?
C15 C13 C16 108.4(2) . . ?
C14 C13 C16 109.0(2) . . ?
C15 C13 C4 111.7(2) . . ?
C14 C13 C4 109.70(19) . . ?
C16 C13 C4 109.43(18) . . ?
C41 C40 C39 123.9(2) . . ?
C41 C40 S1 116.87(19) . . ?
C39 C40 S1 119.2(2) . . ?
C20 C17 C19 107.9(2) . . ?
C20 C17 C9 108.8(2) . . ?
C19 C17 C9 112.5(2) . . ?
C20 C17 C18 109.5(2) . . ?
C19 C17 C18 108.3(2) . . ?
C9 C17 C18 109.7(2) . . ?
C37 C38 C33 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C13 119.6(2) . . ?
C3 C4 C13 121.8(2) . . ?
C11 C10 C9 123.0(2) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C33 C34 C35 123.5(3) . . ?
C33 C34 S1 119.8(2) . . ?
C35 C34 S1 116.7(2) . . ?
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 . . ?
C40 C41 C42 119.0(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
O1 B1 C33 106.4(2) . . ?
O1 B1 N2 105.58(18) . . ?
C33 B1 N2 111.8(2) . . ?
O1 B1 C39 113.0(2) . . ?
C33 B1 C39 112.6(2) . . ?
N2 B1 C39 107.4(2) . . ?
C30 C31 C32 115.2(2) . . ?
C30 C31 H31 122.4 . . ?
C32 C31 H31 122.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C29 C28 C27 116.4(3) . . ?
C29 C28 H28 121.8 . . ?
C27 C28 H28 121.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 2352197'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology
Poland
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 B N2 O3 S2'
_chemical_formula_sum            'C45 H39 B N2 O3 S2'
_chemical_formula_weight         730.71

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'
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'
B B 0.0090 0.0039 '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                   19.0158(15)
_cell_length_b                   12.9302(5)
_cell_length_c                   17.3986(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.241(9)
_cell_angle_gamma                90
_cell_volume                     3900.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2650
_cell_measurement_theta_min      4.2600
_cell_measurement_theta_max      61.9370

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_min  0.83626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 207.2 42.8 ?
2 0.000 0.500 0.500 207.2 42.8 ?
3 0.311 0.742 0.013 8.3 0.0 ?
4 0.311 0.758 0.513 8.3 0.0 ?
5 0.689 0.242 0.488 8.3 0.0 ?
6 0.689 0.258 0.988 8.3 0.0 ?

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   '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 zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            12281
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.265
_diffrn_reflns_theta_max         62.091
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.849
_reflns_number_total             5994
_reflns_number_gt                3954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_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)+(0.0842P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5994
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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 0.39468(6) 1.03502(7) 0.09592(6) 0.0279(3) Uani 1 1 d . . . . .
S2 S 0.45922(6) 0.75541(7) 0.47046(6) 0.0251(2) Uani 1 1 d . . . . .
O1 O 0.35803(15) 0.75450(18) 0.18751(15) 0.0258(6) Uani 1 1 d . . . . .
O2 O 0.34537(17) 0.9986(2) 0.01268(16) 0.0401(8) Uani 1 1 d . . . . .
O3 O 0.42672(18) 1.1373(2) 0.10084(18) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.17543(18) 0.4909(2) 0.16423(19) 0.0261(7) Uani 1 1 d . . . . .
N2 N 0.43962(18) 0.8321(2) 0.32686(18) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.3231(2) 0.6964(3) 0.2249(2) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.2501(2) 0.4140(3) 0.0868(2) 0.0259(9) Uani 1 1 d . . . . .
H2 H 0.2967 0.4498 0.1184 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6148(2) 0.9865(3) 0.5214(2) 0.0297(9) Uani 1 1 d . . . . .
H31 H 0.6552 1.0198 0.5669 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0064(2) 0.4699(3) 0.1963(2) 0.0295(9) Uani 1 1 d . . . . .
H10 H -0.0330 0.4990 0.2269 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3467(2) 0.6975(3) 0.3134(2) 0.0227(8) Uani 1 1 d . . . . .
C27 C 0.4115(2) 0.7620(3) 0.3628(2) 0.0229(8) Uani 1 1 d . . . . .
C41 C 0.4708(2) 0.9467(3) 0.1414(2) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.2303(2) 0.5643(3) 0.2151(2) 0.0249(9) Uani 1 1 d . . . . .
C25 C 0.3093(2) 0.6347(3) 0.3497(2) 0.0254(9) Uani 1 1 d . . . . .
H25 H 0.3240 0.6376 0.4089 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2424(2) 1.1215(3) 0.1848(3) 0.0333(10) Uani 1 1 d . . . . .
H37 H 0.2087 1.1786 0.1768 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1025(2) 0.4693(3) 0.1623(2) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.0666(2) 0.3923(3) 0.1013(2) 0.0267(9) Uani 1 1 d . . . . .
C28 C 0.5002(2) 0.8893(3) 0.3864(2) 0.0262(9) Uani 1 1 d . . . . .
C29 C 0.5375(2) 0.9746(3) 0.3710(2) 0.0268(9) Uani 1 1 d . . . . .
H29 H 0.5242 0.9989 0.3153 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3427(2) 0.9499(3) 0.2096(2) 0.0234(9) Uani 1 1 d . . . . .
C8 C -0.0046(2) 0.3520(3) 0.0920(2) 0.0262(9) Uani 1 1 d . . . . .
H8 H -0.0282 0.2998 0.0511 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2919(2) 0.9568(3) 0.2488(2) 0.0296(9) Uani 1 1 d . . . . .
H35 H 0.2914 0.9027 0.2856 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2442(2) 0.3469(3) 0.0217(2) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.2878 0.3373 0.0090 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4676(2) 0.8655(3) 0.1933(2) 0.0252(9) Uani 1 1 d . . . . .
C42 C 0.5318(2) 0.9590(3) 0.1173(2) 0.0300(9) Uani 1 1 d . . . . .
H42 H 0.5317 1.0152 0.0821 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0645(2) 0.5110(3) 0.2081(2) 0.0263(9) Uani 1 1 d . . . . .
H11 H 0.0865 0.5663 0.2465 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1142(2) 0.3027(3) -0.0032(2) 0.0279(9) Uani 1 1 d . . . . .
H5 H 0.0684 0.2643 -0.0325 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2648(2) 0.6283(3) 0.1762(2) 0.0265(9) Uani 1 1 d . . . . .
H22 H 0.2487 0.6257 0.1169 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5921(2) 0.8897(3) 0.1447(2) 0.0300(9) Uani 1 1 d . . . . .
H43 H 0.6339 0.8977 0.1286 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0411(2) 0.3866(3) 0.1410(2) 0.0267(9) Uani 1 1 d . . . . .
C26 C 0.2508(2) 0.5680(3) 0.3011(2) 0.0258(9) Uani 1 1 d . . . . .
H26 H 0.2253 0.5257 0.3264 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1680(2) 0.2241(3) -0.1009(2) 0.0272(9) Uani 1 1 d . . . . .
C32 C 0.5772(2) 0.9031(3) 0.5375(2) 0.0274(9) Uani 1 1 d . . . . .
H32 H 0.5908 0.8790 0.5934 0.033 Uiso 1 1 calc R U . . .
C1 C 0.1861(2) 0.4268(3) 0.1038(2) 0.0254(9) Uani 1 1 d . . . . .
C4 C 0.1757(2) 0.2927(3) -0.0258(2) 0.0236(9) Uani 1 1 d . . . . .
C20 C 0.2426(2) 0.2176(3) -0.1135(3) 0.0315(10) Uani 1 1 d . . . . .
H20A H 0.2836 0.1892 -0.0626 0.047 Uiso 1 1 calc R U . . .
H20B H 0.2573 0.2870 -0.1243 0.047 Uiso 1 1 calc R U . . .
H20C H 0.2349 0.1726 -0.1616 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1187(2) 0.3689(3) 0.0626(2) 0.0262(9) Uani 1 1 d . . . . .
C30 C 0.5941(2) 1.0224(3) 0.4390(2) 0.0294(9) Uani 1 1 d . . . . .
H30 H 0.6197 1.0811 0.4299 0.035 Uiso 1 1 calc R U . . .
C39 C 0.3410(2) 1.0329(3) 0.1578(2) 0.0263(9) Uani 1 1 d . . . . .
C38 C 0.2924(2) 1.1187(3) 0.1456(2) 0.0299(10) Uani 1 1 d . . . . .
H38 H 0.2938 1.1743 0.1106 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5185(2) 0.8555(3) 0.4687(2) 0.0241(9) Uani 1 1 d . . . . .
C18 C 0.1050(2) 0.2681(3) -0.1811(2) 0.0333(10) Uani 1 1 d . . . . .
H18A H 0.0566 0.2728 -0.1740 0.050 Uiso 1 1 calc R U . . .
H18B H 0.0979 0.2226 -0.2288 0.050 Uiso 1 1 calc R U . . .
H18C H 0.1202 0.3372 -0.1919 0.050 Uiso 1 1 calc R U . . .
B1 B 0.4000(3) 0.8520(3) 0.2258(3) 0.0233(10) Uani 1 1 d . . . . .
C36 C 0.2421(2) 1.0398(3) 0.2359(3) 0.0346(10) Uani 1 1 d . . . . .
H36 H 0.2074 1.0406 0.2625 0.042 Uiso 1 1 calc R U . . .
C16 C -0.1143(3) 0.3203(4) 0.2237(3) 0.0387(11) Uani 1 1 d . . . . .
H16A H -0.0720 0.2726 0.2544 0.058 Uiso 1 1 calc R U . . .
H16B H -0.1633 0.2898 0.2185 0.058 Uiso 1 1 calc R U . . .
H16C H -0.1059 0.3858 0.2546 0.058 Uiso 1 1 calc R U . . .
C45 C 0.5303(2) 0.7971(3) 0.2194(2) 0.0292(9) Uani 1 1 d . . . . .
H45 H 0.5312 0.7407 0.2548 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5911(2) 0.8084(3) 0.1957(2) 0.0324(10) Uani 1 1 d . . . . .
H44 H 0.6323 0.7600 0.2147 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1450(3) 0.1132(3) -0.0857(3) 0.0334(10) Uani 1 1 d . . . . .
H19A H 0.0970 0.1161 -0.0774 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1861 0.0837 -0.0355 0.050 Uiso 1 1 calc R U . . .
H19C H 0.1372 0.0697 -0.1347 0.050 Uiso 1 1 calc R U . . .
C13 C -0.1171(2) 0.3403(3) 0.1356(3) 0.0311(10) Uani 1 1 d . . . . .
C14 C -0.1348(3) 0.2359(3) 0.0883(3) 0.0459(12) Uani 1 1 d . . . . .
H14A H -0.0930 0.1869 0.1178 0.069 Uiso 1 1 calc R U . . .
H14B H -0.1391 0.2462 0.0307 0.069 Uiso 1 1 calc R U . . .
H14C H -0.1834 0.2082 0.0864 0.069 Uiso 1 1 calc R U . . .
C15 C -0.1830(3) 0.4145(4) 0.0887(3) 0.0410(11) Uani 1 1 d . . . . .
H15A H -0.2316 0.3847 0.0851 0.062 Uiso 1 1 calc R U . . .
H15B H -0.1861 0.4261 0.0317 0.062 Uiso 1 1 calc R U . . .
H15C H -0.1738 0.4805 0.1189 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.444(3) . ?
S1 O3 1.444(3) . ?
S1 C41 1.756(4) . ?
S1 C39 1.762(4) . ?
S2 C27 1.715(4) . ?
S2 C33 1.724(4) . ?
O1 C23 1.337(4) . ?
O1 B1 1.495(5) . ?
N1 C12 1.402(5) . ?
N1 C1 1.418(5) . ?
N1 C21 1.419(5) . ?
N2 C27 1.332(5) . ?
N2 C28 1.403(5) . ?
N2 B1 1.624(5) . ?
C23 C22 1.397(5) . ?
C23 C24 1.415(5) . ?
C2 C1 1.375(5) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C31 C32 1.385(6) . ?
C31 C30 1.401(5) . ?
C31 H31 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C9 1.414(5) . ?
C10 H10 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C27 1.443(5) . ?
C41 C42 1.394(5) . ?
C41 C40 1.402(5) . ?
C21 C26 1.385(5) . ?
C21 C22 1.391(5) . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C37 C38 1.379(6) . ?
C37 C36 1.381(6) . ?
C37 H37 0.9500 . ?
C12 C11 1.386(5) . ?
C12 C7 1.411(5) . ?
C7 C8 1.395(5) . ?
C7 C6 1.440(5) . ?
C28 C29 1.395(5) . ?
C28 C33 1.398(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C34 C39 1.392(5) . ?
C34 C35 1.395(5) . ?
C34 B1 1.618(6) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C40 C45 1.403(5) . ?
C40 B1 1.612(6) . ?
C42 C43 1.378(6) . ?
C42 H42 0.9500 . ?
C11 H11 0.9500 . ?
C5 C4 1.384(5) . ?
C5 C6 1.404(5) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C9 C13 1.531(6) . ?
C26 H26 0.9500 . ?
C17 C20 1.524(6) . ?
C17 C18 1.528(5) . ?
C17 C4 1.536(5) . ?
C17 C19 1.554(5) . ?
C32 C33 1.401(5) . ?
C32 H32 0.9500 . ?
C1 C6 1.400(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 H30 0.9500 . ?
C39 C38 1.403(5) . ?
C38 H38 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36 0.9500 . ?
C16 C13 1.534(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 C44 1.384(6) . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C15 1.523(6) . ?
C13 C14 1.546(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O2 S1 O3 116.29(17) . . ?
O2 S1 C41 108.36(17) . . ?
O3 S1 C41 108.63(18) . . ?
O2 S1 C39 107.90(18) . . ?
O3 S1 C39 108.32(17) . . ?
C41 S1 C39 106.97(18) . . ?
C27 S2 C33 89.99(18) . . ?
C23 O1 B1 122.6(3) . . ?
C12 N1 C1 107.9(3) . . ?
C12 N1 C21 128.0(3) . . ?
C1 N1 C21 124.1(3) . . ?
C27 N2 C28 112.2(3) . . ?
C27 N2 B1 121.3(3) . . ?
C28 N2 B1 126.2(3) . . ?
O1 C23 C22 119.2(3) . . ?
O1 C23 C24 121.6(3) . . ?
C22 C23 C24 119.0(3) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C11 C10 C9 123.2(4) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 C27 122.4(3) . . ?
C23 C24 C27 117.8(3) . . ?
N2 C27 C24 121.5(3) . . ?
N2 C27 S2 114.3(3) . . ?
C24 C27 S2 124.2(3) . . ?
C42 C41 C40 122.7(4) . . ?
C42 C41 S1 115.1(3) . . ?
C40 C41 S1 122.0(3) . . ?
C26 C21 C22 121.7(4) . . ?
C26 C21 N1 120.4(3) . . ?
C22 C21 N1 117.9(3) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C11 C12 N1 130.8(4) . . ?
C11 C12 C7 120.1(4) . . ?
N1 C12 C7 109.1(3) . . ?
C8 C7 C12 119.8(4) . . ?
C8 C7 C6 133.5(3) . . ?
C12 C7 C6 106.6(3) . . ?
C29 C28 C33 120.8(4) . . ?
C29 C28 N2 127.1(3) . . ?
C33 C28 N2 112.0(3) . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C39 C34 C35 115.5(4) . . ?
C39 C34 B1 123.4(3) . . ?
C35 C34 B1 121.1(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C41 C40 C45 115.1(4) . . ?
C41 C40 B1 124.0(3) . . ?
C45 C40 B1 120.8(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C42 C43 C44 119.2(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C8 C9 C10 117.1(4) . . ?
C8 C9 C13 122.6(3) . . ?
C10 C9 C13 120.3(3) . . ?
C21 C26 C25 118.7(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C20 C17 C18 108.5(3) . . ?
C20 C17 C4 112.6(3) . . ?
C18 C17 C4 109.0(3) . . ?
C20 C17 C19 108.6(3) . . ?
C18 C17 C19 109.2(3) . . ?
C4 C17 C19 108.8(3) . . ?
C31 C32 C33 117.8(4) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C2 C1 C6 122.0(3) . . ?
C2 C1 N1 129.6(4) . . ?
C6 C1 N1 108.2(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C17 120.0(3) . . ?
C3 C4 C17 121.9(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C6 C5 118.7(4) . . ?
C1 C6 C7 108.1(3) . . ?
C5 C6 C7 133.3(4) . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C34 C39 C38 123.1(4) . . ?
C34 C39 S1 122.8(3) . . ?
C38 C39 S1 113.9(3) . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C28 C33 C32 120.9(4) . . ?
C28 C33 S2 111.4(3) . . ?
C32 C33 S2 127.7(3) . . ?
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 . . ?
O1 B1 C40 107.0(3) . . ?
O1 B1 C34 112.6(3) . . ?
C40 B1 C34 115.5(3) . . ?
O1 B1 N2 105.9(3) . . ?
C40 B1 N2 108.4(3) . . ?
C34 B1 N2 107.0(3) . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C45 C40 122.7(4) . . ?
C44 C45 H45 118.6 . . ?
C40 C45 H45 118.6 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
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 . . ?
C15 C13 C9 109.6(3) . . ?
C15 C13 C16 109.0(3) . . ?
C9 C13 C16 111.1(3) . . ?
C15 C13 C14 108.3(4) . . ?
C9 C13 C14 111.6(3) . . ?
C16 C13 C14 107.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
B1 O1 C23 C22 158.6(3) . . . . ?
B1 O1 C23 C24 -25.2(5) . . . . ?
O1 C23 C24 C25 -179.2(3) . . . . ?
C22 C23 C24 C25 -3.0(5) . . . . ?
O1 C23 C24 C27 -1.4(5) . . . . ?
C22 C23 C24 C27 174.8(3) . . . . ?
C28 N2 C27 C24 177.5(3) . . . . ?
B1 N2 C27 C24 2.8(5) . . . . ?
C28 N2 C27 S2 -3.3(4) . . . . ?
B1 N2 C27 S2 -177.9(3) . . . . ?
C25 C24 C27 N2 -170.5(3) . . . . ?
C23 C24 C27 N2 11.8(5) . . . . ?
C25 C24 C27 S2 10.4(5) . . . . ?
C23 C24 C27 S2 -167.3(3) . . . . ?
C33 S2 C27 N2 2.3(3) . . . . ?
C33 S2 C27 C24 -178.5(3) . . . . ?
O2 S1 C41 C42 82.0(3) . . . . ?
O3 S1 C41 C42 -45.2(3) . . . . ?
C39 S1 C41 C42 -161.9(3) . . . . ?
O2 S1 C41 C40 -93.8(3) . . . . ?
O3 S1 C41 C40 139.1(3) . . . . ?
C39 S1 C41 C40 22.3(4) . . . . ?
C12 N1 C21 C26 49.4(6) . . . . ?
C1 N1 C21 C26 -131.9(4) . . . . ?
C12 N1 C21 C22 -133.4(4) . . . . ?
C1 N1 C21 C22 45.4(5) . . . . ?
C23 C24 C25 C26 2.3(6) . . . . ?
C27 C24 C25 C26 -175.3(3) . . . . ?
C1 N1 C12 C11 -179.4(4) . . . . ?
C21 N1 C12 C11 -0.5(7) . . . . ?
C1 N1 C12 C7 -0.1(4) . . . . ?
C21 N1 C12 C7 178.8(3) . . . . ?
C11 C12 C7 C8 -5.3(6) . . . . ?
N1 C12 C7 C8 175.3(3) . . . . ?
C11 C12 C7 C6 177.4(3) . . . . ?
N1 C12 C7 C6 -2.0(4) . . . . ?
C27 N2 C28 C29 -173.5(4) . . . . ?
B1 N2 C28 C29 0.9(6) . . . . ?
C27 N2 C28 C33 2.7(4) . . . . ?
B1 N2 C28 C33 177.1(3) . . . . ?
C33 C28 C29 C30 1.8(6) . . . . ?
N2 C28 C29 C30 177.7(4) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C8 C9 176.9(4) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
B1 C34 C35 C36 -179.9(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C42 C41 C40 C45 -0.1(5) . . . . ?
S1 C41 C40 C45 175.3(3) . . . . ?
C42 C41 C40 B1 177.0(3) . . . . ?
S1 C41 C40 B1 -7.5(5) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
S1 C41 C42 C43 -175.7(3) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
N1 C12 C11 C10 -176.2(4) . . . . ?
C7 C12 C11 C10 4.5(6) . . . . ?
C26 C21 C22 C23 1.8(6) . . . . ?
N1 C21 C22 C23 -175.4(3) . . . . ?
O1 C23 C22 C21 177.3(3) . . . . ?
C24 C23 C22 C21 1.0(6) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C7 C8 C9 C10 4.7(6) . . . . ?
C7 C8 C9 C13 -176.8(3) . . . . ?
C11 C10 C9 C8 -5.6(6) . . . . ?
C11 C10 C9 C13 175.9(4) . . . . ?
C22 C21 C26 C25 -2.5(6) . . . . ?
N1 C21 C26 C25 174.6(3) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C3 C2 C1 C6 5.2(6) . . . . ?
C3 C2 C1 N1 -178.5(4) . . . . ?
C12 N1 C1 C2 -174.5(4) . . . . ?
C21 N1 C1 C2 6.6(6) . . . . ?
C12 N1 C1 C6 2.2(4) . . . . ?
C21 N1 C1 C6 -176.7(3) . . . . ?
C6 C5 C4 C3 3.1(5) . . . . ?
C6 C5 C4 C17 -176.9(3) . . . . ?
C2 C3 C4 C5 -3.8(5) . . . . ?
C2 C3 C4 C17 176.1(3) . . . . ?
C20 C17 C4 C5 -176.8(3) . . . . ?
C18 C17 C4 C5 62.7(4) . . . . ?
C19 C17 C4 C5 -56.4(5) . . . . ?
C20 C17 C4 C3 3.2(5) . . . . ?
C18 C17 C4 C3 -117.2(4) . . . . ?
C19 C17 C4 C3 123.7(4) . . . . ?
C2 C1 C6 C5 -5.9(6) . . . . ?
N1 C1 C6 C5 177.1(3) . . . . ?
C2 C1 C6 C7 173.5(4) . . . . ?
N1 C1 C6 C7 -3.5(4) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C4 C5 C6 C7 -177.7(4) . . . . ?
C8 C7 C6 C1 -173.3(4) . . . . ?
C12 C7 C6 C1 3.4(4) . . . . ?
C8 C7 C6 C5 5.9(8) . . . . ?
C12 C7 C6 C5 -177.3(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C32 C31 C30 C29 -2.0(6) . . . . ?
C35 C34 C39 C38 0.5(6) . . . . ?
B1 C34 C39 C38 -178.5(3) . . . . ?
C35 C34 C39 S1 -174.8(3) . . . . ?
B1 C34 C39 S1 6.2(5) . . . . ?
O2 S1 C39 C34 94.6(3) . . . . ?
O3 S1 C39 C34 -138.7(3) . . . . ?
C41 S1 C39 C34 -21.8(4) . . . . ?
O2 S1 C39 C38 -81.1(3) . . . . ?
O3 S1 C39 C38 45.6(3) . . . . ?
C41 S1 C39 C38 162.5(3) . . . . ?
C36 C37 C38 C39 0.6(6) . . . . ?
C34 C39 C38 C37 -1.3(6) . . . . ?
S1 C39 C38 C37 174.3(3) . . . . ?
C29 C28 C33 C32 -3.1(6) . . . . ?
N2 C28 C33 C32 -179.6(3) . . . . ?
C29 C28 C33 S2 175.4(3) . . . . ?
N2 C28 C33 S2 -1.0(4) . . . . ?
C31 C32 C33 C28 1.9(5) . . . . ?
C31 C32 C33 S2 -176.4(3) . . . . ?
C27 S2 C33 C28 -0.6(3) . . . . ?
C27 S2 C33 C32 177.8(4) . . . . ?
C23 O1 B1 C40 150.7(3) . . . . ?
C23 O1 B1 C34 -81.4(4) . . . . ?
C23 O1 B1 N2 35.2(4) . . . . ?
C41 C40 B1 O1 115.2(4) . . . . ?
C45 C40 B1 O1 -67.9(4) . . . . ?
C41 C40 B1 C34 -11.0(5) . . . . ?
C45 C40 B1 C34 165.9(3) . . . . ?
C41 C40 B1 N2 -131.0(4) . . . . ?
C45 C40 B1 N2 45.9(4) . . . . ?
C39 C34 B1 O1 -111.6(4) . . . . ?
C35 C34 B1 O1 69.5(4) . . . . ?
C39 C34 B1 C40 11.7(5) . . . . ?
C35 C34 B1 C40 -167.2(3) . . . . ?
C39 C34 B1 N2 132.4(4) . . . . ?
C35 C34 B1 N2 -46.5(5) . . . . ?
C27 N2 B1 O1 -24.0(5) . . . . ?
C28 N2 B1 O1 162.1(3) . . . . ?
C27 N2 B1 C40 -138.5(3) . . . . ?
C28 N2 B1 C40 47.7(5) . . . . ?
C27 N2 B1 C34 96.3(4) . . . . ?
C28 N2 B1 C34 -77.5(4) . . . . ?
C38 C37 C36 C35 0.9(6) . . . . ?
C34 C35 C36 C37 -1.8(6) . . . . ?
C41 C40 C45 C44 -0.1(5) . . . . ?
B1 C40 C45 C44 -177.3(4) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C40 C45 C44 C43 0.3(6) . . . . ?
C8 C9 C13 C15 -105.0(4) . . . . ?
C10 C9 C13 C15 73.4(4) . . . . ?
C8 C9 C13 C16 134.5(4) . . . . ?
C10 C9 C13 C16 -47.1(5) . . . . ?
C8 C9 C13 C14 14.9(5) . . . . ?
C10 C9 C13 C14 -166.7(4) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_8d
_database_code_depnum_ccdc_archive 'CCDC 2352198'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Durka'
;Warsaw University of Technology
Poland
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H44 B N3 O3 S'
_chemical_formula_sum            'C51 H44 B N3 O3 S'
_chemical_formula_weight         789.76

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'
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'
B B 0.0090 0.0039 '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                   33.9982(14)
_cell_length_b                   13.0244(2)
_cell_length_c                   20.0796(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.302(4)
_cell_angle_gamma                90
_cell_volume                     7970.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17211
_cell_measurement_theta_min      2.8730
_cell_measurement_theta_max      73.8410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    1.110
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 1 0.0550
5 -8 0 0.0852
-7 -2 -1 0.0690
-9 7 -1 0.0592
4 8 1 0.0464
6 3 1 0.0482
-7 8 -1 0.0574
10 1 -5 0.0361
-10 -1 5 0.0476
-13 -6 9 0.0603
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0026 0.0031 0.9970 -0.0543 -0.2868 0.1431
4.9913 -7.9987 0.0063 0.0084 0.1990 0.9589
-7.0072 -2.0042 -0.9932 0.1211 0.4696 0.0252
-8.9947 6.9959 -1.0028 0.0395 0.0973 -0.9739
4.0143 8.0035 0.9879 -0.1423 -0.6496 -0.7279
6.0080 3.0039 0.9927 -0.1146 -0.4791 -0.1533
-6.9916 7.9968 -1.0054 -0.0138 -0.0350 -1.0360
10.0149 0.9997 -5.0098 -0.4386 -0.0496 -0.0524
-10.0149 -0.9997 5.0098 0.4386 0.0496 0.0524
-13.0297 -5.9978 9.0193 0.7466 0.0966 0.6500
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.924
_oxdiff_exptl_absorpt_empirical_full_max 1.086
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_diffrn_ambient_temperature      100.00(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, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2195
_diffrn_reflns_number            31156
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7926
_reflns_number_gt                6969
_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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)'

_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)+(0.0639P)²+10.9548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7926
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18448(5) 0.18266(13) 0.28467(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.22237(5) 0.15125(12) 0.34685(9) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.24588(6) 0.22911(13) 0.39679(10) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.2713 0.2114 0.4408 0.030 Uiso 1 1 calc R U . . .
C4 C 0.23314(7) 0.33140(15) 0.38391(12) 0.0325(4) Uani 1 1 d . . . . .
H4 H 0.2493 0.3822 0.4195 0.039 Uiso 1 1 calc R U . . .
C5 C 0.19682(7) 0.35971(15) 0.31920(13) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.1892 0.4301 0.3092 0.042 Uiso 1 1 calc R U . . .
C6 C 0.17177(6) 0.28540(15) 0.26930(11) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.1464 0.3038 0.2255 0.036 Uiso 1 1 calc R U . . .
C7 C 0.17745(5) -0.01905(14) 0.22759(10) 0.0229(3) Uani 1 1 d . . . . .
C8 C 0.21765(5) -0.04020(13) 0.28805(9) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.23578(6) -0.13700(13) 0.28690(10) 0.0250(4) Uani 1 1 d . . . . .
H9 H 0.2632 -0.1551 0.3267 0.030 Uiso 1 1 calc R U . . .
C10 C 0.21522(6) -0.20666(15) 0.22997(11) 0.0313(4) Uani 1 1 d . . . . .
H10 H 0.2282 -0.2719 0.2317 0.038 Uiso 1 1 calc R U . . .
C11 C 0.17561(7) -0.18136(16) 0.17020(12) 0.0349(4) Uani 1 1 d . . . . .
H11 H 0.1618 -0.2285 0.1305 0.042 Uiso 1 1 calc R U . . .
C12 C 0.15642(6) -0.08788(16) 0.16870(11) 0.0313(4) Uani 1 1 d . . . . .
H12 H 0.1292 -0.0702 0.1282 0.038 Uiso 1 1 calc R U . . .
C13 C 0.25052(5) -0.08506(12) 0.52993(9) 0.0188(3) Uani 1 1 d . . . . .
C14 C 0.23249(6) -0.11411(14) 0.57723(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.2487 -0.1519 0.6215 0.029 Uiso 1 1 calc R U . . .
C15 C 0.18932(6) -0.08453(15) 0.55571(11) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.1754 -0.1034 0.5858 0.035 Uiso 1 1 calc R U . . .
C16 C 0.16591(6) -0.02791(14) 0.49129(11) 0.0274(4) Uani 1 1 d . . . . .
H16 H 0.1365 -0.0090 0.4790 0.033 Uiso 1 1 calc R U . . .
C17 C 0.18404(5) 0.00188(13) 0.44434(10) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.1679 0.0406 0.4005 0.027 Uiso 1 1 calc R U . . .
C18 C 0.22738(5) -0.02835(12) 0.46536(9) 0.0184(3) Uani 1 1 d . . . . .
C19 C 0.32868(5) -0.14095(13) 0.59950(9) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.33020(6) -0.24356(13) 0.61821(10) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.3075 -0.2890 0.5877 0.028 Uiso 1 1 calc R U . . .
C21 C 0.36524(6) -0.27933(14) 0.68197(10) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.3665 -0.3495 0.6956 0.032 Uiso 1 1 calc R U . . .
C22 C 0.39841(6) -0.21245(15) 0.72574(10) 0.0281(4) Uani 1 1 d . . . . .
H22 H 0.4225 -0.2372 0.7691 0.034 Uiso 1 1 calc R U . . .
C23 C 0.39653(6) -0.10982(15) 0.70647(10) 0.0290(4) Uani 1 1 d . . . . .
H23 H 0.4195 -0.0646 0.7365 0.035 Uiso 1 1 calc R U . . .
C24 C 0.36123(6) -0.07273(13) 0.64341(10) 0.0244(4) Uani 1 1 d . . . . .
H24 H 0.3594 -0.0021 0.6306 0.029 Uiso 1 1 calc R U . . .
C25 C 0.29314(5) -0.05977(12) 0.47307(9) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.32878(5) -0.06005(12) 0.45219(9) 0.0178(3) Uani 1 1 d . . . . .
C27 C 0.32459(5) 0.00851(12) 0.39488(9) 0.0177(3) Uani 1 1 d . . . . .
C28 C 0.36008(5) 0.02301(12) 0.37839(9) 0.0189(3) Uani 1 1 d . . . . .
H28 H 0.3579 0.0708 0.3412 0.023 Uiso 1 1 calc R U . . .
C29 C 0.39856(5) -0.03242(13) 0.41637(9) 0.0197(3) Uani 1 1 d . . . . .
C30 C 0.40096(5) -0.10889(13) 0.46710(9) 0.0216(3) Uani 1 1 d . . . . .
H30 H 0.4261 -0.1517 0.4890 0.026 Uiso 1 1 calc R U . . .
C31 C 0.36654(5) -0.12144(13) 0.48496(9) 0.0206(3) Uani 1 1 d . . . . .
H31 H 0.3684 -0.1725 0.5200 0.025 Uiso 1 1 calc R U . . .
C32 C 0.46524(5) -0.07650(13) 0.39721(9) 0.0196(3) Uani 1 1 d . . . . .
C33 C 0.46598(5) -0.18340(13) 0.39640(10) 0.0226(3) Uani 1 1 d . . . . .
H33 H 0.4436 -0.2227 0.4006 0.027 Uiso 1 1 calc R U . . .
C34 C 0.50066(6) -0.23055(13) 0.38927(10) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.5019 -0.3034 0.3896 0.030 Uiso 1 1 calc R U . . .
C35 C 0.53403(5) -0.17533(13) 0.38158(10) 0.0231(3) Uani 1 1 d . . . . .
C36 C 0.53172(5) -0.06875(13) 0.38046(9) 0.0215(3) Uani 1 1 d . . . . .
H36 H 0.5535 -0.0295 0.3745 0.026 Uiso 1 1 calc R U . . .
C37 C 0.49761(5) -0.01919(13) 0.38799(9) 0.0195(3) Uani 1 1 d . . . . .
C38 C 0.48767(5) 0.08838(13) 0.39098(9) 0.0196(3) Uani 1 1 d . . . . .
C39 C 0.50791(5) 0.17951(13) 0.38600(9) 0.0210(3) Uani 1 1 d . . . . .
H39 H 0.5317 0.1771 0.3732 0.025 Uiso 1 1 calc R U . . .
C40 C 0.49364(5) 0.27309(13) 0.39948(9) 0.0217(3) Uani 1 1 d . . . . .
C41 C 0.45799(5) 0.27337(13) 0.41801(10) 0.0249(4) Uani 1 1 d . . . . .
H41 H 0.4489 0.3369 0.4299 0.030 Uiso 1 1 calc R U . . .
C42 C 0.43583(5) 0.18483(13) 0.41945(10) 0.0232(3) Uani 1 1 d . . . . .
H42 H 0.4114 0.1874 0.4305 0.028 Uiso 1 1 calc R U . . .
C43 C 0.45040(5) 0.09210(13) 0.40432(9) 0.0201(3) Uani 1 1 d . . . . .
C44 C 0.57208(6) -0.22802(14) 0.37292(11) 0.0278(4) Uani 1 1 d . . . . .
C45 C 0.56716(8) -0.34310(17) 0.36658(17) 0.0510(6) Uani 1 1 d . . . . .
H45A H 0.5663 -0.3706 0.4114 0.077 Uiso 1 1 calc R U . . .
H45B H 0.5921 -0.3728 0.3613 0.077 Uiso 1 1 calc R U . . .
H45C H 0.5398 -0.3607 0.3230 0.077 Uiso 1 1 calc R U . . .
C46 C 0.61624(7) -0.2007(2) 0.43907(13) 0.0432(5) Uani 1 1 d . . . . .
H46A H 0.6195 -0.1259 0.4433 0.065 Uiso 1 1 calc R U . . .
H46B H 0.6403 -0.2302 0.4311 0.065 Uiso 1 1 calc R U . . .
H46C H 0.6170 -0.2286 0.4849 0.065 Uiso 1 1 calc R U . . .
C47 C 0.57329(7) -0.18891(16) 0.30202(12) 0.0342(4) Uani 1 1 d . . . . .
H47A H 0.5758 -0.1139 0.3039 0.051 Uiso 1 1 calc R U . . .
H47B H 0.5463 -0.2092 0.2588 0.051 Uiso 1 1 calc R U . . .
H47C H 0.5986 -0.2186 0.2979 0.051 Uiso 1 1 calc R U . . .
C48 C 0.51526(5) 0.37525(13) 0.39723(10) 0.0237(4) Uani 1 1 d . . . . .
C49 C 0.54015(6) 0.41602(15) 0.47705(11) 0.0310(4) Uani 1 1 d . . . . .
H49A H 0.5625 0.3660 0.5073 0.047 Uiso 1 1 calc R U . . .
H49B H 0.5195 0.4268 0.4983 0.047 Uiso 1 1 calc R U . . .
H49C H 0.5543 0.4813 0.4765 0.047 Uiso 1 1 calc R U . . .
C50 C 0.47989(6) 0.45256(14) 0.34903(11) 0.0292(4) Uani 1 1 d . . . . .
H50A H 0.4648 0.4267 0.2980 0.044 Uiso 1 1 calc R U . . .
H50B H 0.4937 0.5187 0.3492 0.044 Uiso 1 1 calc R U . . .
H50C H 0.4586 0.4615 0.3691 0.044 Uiso 1 1 calc R U . . .
C51 C 0.54809(6) 0.36257(14) 0.36462(11) 0.0281(4) Uani 1 1 d . . . . .
H51A H 0.5327 0.3382 0.3132 0.042 Uiso 1 1 calc R U . . .
H51B H 0.5706 0.3126 0.3942 0.042 Uiso 1 1 calc R U . . .
H51C H 0.5620 0.4288 0.3655 0.042 Uiso 1 1 calc R U . . .
N1 N 0.25489(4) -0.01347(10) 0.43133(7) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.29212(4) -0.10285(10) 0.53395(8) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.43556(4) -0.00831(11) 0.40494(8) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.12564(4) 0.13028(12) 0.15121(7) 0.0384(3) Uani 1 1 d . . . . .
O2 O 0.11884(4) 0.06269(12) 0.26011(8) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.28830(3) 0.06311(9) 0.35680(6) 0.0192(2) Uani 1 1 d . . . . .
S1 S 0.14674(2) 0.09093(4) 0.22596(2) 0.02499(12) Uani 1 1 d . . . . .
B1 B 0.24443(5) 0.03953(14) 0.35443(10) 0.0172(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.398(2) . ?
C1 C2 1.400(2) . ?
C1 S1 1.7671(18) . ?
C2 C3 1.401(2) . ?
C2 B1 1.613(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 C12 1.401(3) . ?
C7 S1 1.7642(18) . ?
C8 C9 1.408(2) . ?
C8 B1 1.615(2) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C18 1.394(2) . ?
C13 N2 1.3997(19) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(2) . ?
C17 H17 0.9500 . ?
C18 N1 1.3951(19) . ?
C19 C20 1.383(2) . ?
C19 C24 1.388(2) . ?
C19 N2 1.440(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.338(2) . ?
C25 N2 1.359(2) . ?
C25 C26 1.447(2) . ?
C26 C31 1.404(2) . ?
C26 C27 1.413(2) . ?
C27 O3 1.3331(19) . ?
C27 C28 1.398(2) . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(2) . ?
C29 N3 1.4105(19) . ?
C30 C31 1.377(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.393(2) . ?
C32 N3 1.404(2) . ?
C32 C37 1.408(2) . ?
C33 C34 1.392(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 C44 1.541(2) . ?
C36 C37 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.449(2) . ?
C38 C39 1.398(2) . ?
C38 C43 1.407(2) . ?
C39 C40 1.382(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.417(2) . ?
C40 C48 1.530(2) . ?
C41 C42 1.385(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 N3 1.404(2) . ?
C44 C45 1.507(3) . ?
C44 C47 1.530(3) . ?
C44 C46 1.542(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C51 1.533(2) . ?
C48 C49 1.538(3) . ?
C48 C50 1.538(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N1 B1 1.581(2) . ?
O1 S1 1.4408(14) . ?
O2 S1 1.4430(13) . ?
O3 B1 1.5027(19) . ?

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
C6 C1 C2 123.29(17) . . ?
C6 C1 S1 115.96(13) . . ?
C2 C1 S1 120.43(13) . . ?
C1 C2 C3 115.76(15) . . ?
C1 C2 B1 123.60(15) . . ?
C3 C2 B1 119.43(14) . . ?
C4 C3 C2 121.94(17) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.23(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.97(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 118.64(18) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C8 C7 C12 123.00(17) . . ?
C8 C7 S1 121.33(13) . . ?
C12 C7 S1 115.30(14) . . ?
C7 C8 C9 115.44(15) . . ?
C7 C8 B1 124.58(15) . . ?
C9 C8 B1 119.91(14) . . ?
C10 C9 C8 122.46(17) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 120.02(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.85(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 119.21(18) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C18 122.76(15) . . ?
C14 C13 N2 130.92(16) . . ?
C18 C13 N2 106.31(13) . . ?
C15 C14 C13 115.90(16) . . ?
C15 C14 H14 122.0 . . ?
C13 C14 H14 122.0 . . ?
C14 C15 C16 121.76(16) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 122.35(16) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 116.19(16) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
C13 C18 N1 107.74(13) . . ?
C13 C18 C17 121.03(15) . . ?
N1 C18 C17 131.23(15) . . ?
C20 C19 C24 121.52(16) . . ?
C20 C19 N2 119.63(15) . . ?
C24 C19 N2 118.84(15) . . ?
C19 C20 C21 119.26(16) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 119.90(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.32(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.30(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 118.68(16) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N1 C25 N2 110.13(13) . . ?
N1 C25 C26 121.71(14) . . ?
N2 C25 C26 128.16(14) . . ?
C31 C26 C27 118.88(14) . . ?
C31 C26 C25 125.07(15) . . ?
C27 C26 C25 116.05(14) . . ?
O3 C27 C28 117.96(14) . . ?
O3 C27 C26 122.54(14) . . ?
C28 C27 C26 119.47(14) . . ?
C29 C28 C27 120.09(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.39(14) . . ?
C28 C29 N3 119.06(15) . . ?
C30 C29 N3 120.52(14) . . ?
C31 C30 C29 119.43(15) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C26 121.08(15) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 N3 130.66(15) . . ?
C33 C32 C37 120.60(15) . . ?
N3 C32 C37 108.73(14) . . ?
C34 C33 C32 117.57(15) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 123.10(16) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C36 C35 C34 118.00(15) . . ?
C36 C35 C44 119.15(15) . . ?
C34 C35 C44 122.84(16) . . ?
C35 C36 C37 120.32(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.36(15) . . ?
C36 C37 C38 132.34(15) . . ?
C32 C37 C38 107.27(14) . . ?
C39 C38 C43 119.85(15) . . ?
C39 C38 C37 133.39(14) . . ?
C43 C38 C37 106.71(14) . . ?
C40 C39 C38 120.54(14) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 117.97(15) . . ?
C39 C40 C48 123.09(14) . . ?
C41 C40 C48 118.92(15) . . ?
C42 C41 C40 122.69(16) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 118.00(15) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C42 C43 N3 130.07(14) . . ?
C42 C43 C38 120.66(15) . . ?
N3 C43 C38 109.09(14) . . ?
C45 C44 C47 107.48(18) . . ?
C45 C44 C35 112.65(15) . . ?
C47 C44 C35 109.08(15) . . ?
C45 C44 C46 109.35(19) . . ?
C47 C44 C46 107.90(16) . . ?
C35 C44 C46 110.23(15) . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C51 111.66(14) . . ?
C40 C48 C49 108.60(14) . . ?
C51 C48 C49 108.31(14) . . ?
C40 C48 C50 109.63(14) . . ?
C51 C48 C50 108.43(15) . . ?
C49 C48 C50 110.21(15) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 N1 C18 107.88(13) . . ?
C25 N1 B1 122.96(13) . . ?
C18 N1 B1 129.01(13) . . ?
C25 N2 C13 107.92(13) . . ?
C25 N2 C19 127.47(13) . . ?
C13 N2 C19 123.41(13) . . ?
C32 N3 C43 108.04(13) . . ?
C32 N3 C29 127.87(14) . . ?
C43 N3 C29 123.97(14) . . ?
C27 O3 B1 124.24(12) . . ?
O1 S1 O2 117.19(8) . . ?
O1 S1 C7 109.00(8) . . ?
O2 S1 C7 107.00(8) . . ?
O1 S1 C1 109.49(9) . . ?
O2 S1 C1 106.94(8) . . ?
C7 S1 C1 106.73(8) . . ?
O3 B1 N1 105.52(12) . . ?
O3 B1 C2 103.42(12) . . ?
N1 B1 C2 112.33(13) . . ?
O3 B1 C8 110.25(13) . . ?
N1 B1 C8 109.02(13) . . ?
C2 B1 C8 115.70(13) . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4



_exptl_crystal_preparation       Luminescent
