# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_cityu-26
_database_code_depnum_ccdc_archive 'CCDC 2362109'
loop_
_audit_author_name
_audit_author_address
'Xin WANG'
;City University of Hong Kong
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-2
_chemical_name_common            CityU-26
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C86 H56 B4 N4 O8 S4'
_chemical_formula_sum            'C86 H56 B4 N4 O8 S4'
_chemical_formula_weight         1444.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3894(3)
_cell_length_b                   17.8532(4)
_cell_length_c                   20.0109(5)
_cell_angle_alpha                65.460(2)
_cell_angle_beta                 79.648(2)
_cell_angle_gamma                73.025(2)
_cell_volume                     5082.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13130
_cell_measurement_temperature    300
_cell_measurement_theta_max      67.6020
_cell_measurement_theta_min      2.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80606
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CityU-26
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55553
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.481
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11033
_reflns_number_total             17835
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17835
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1041
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2500P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3509
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 O6, O5, C43, C44, C46, H46, C48, H48, C47, C45, H45, B2, H47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4, H41, H42, C41, H39, C42, C38, O3, C40, C39, C37, H40, B2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
2. Others
 Sof(O6)=Sof(O5)=Sof(C43)=Sof(C44)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=
 Sof(C47)=Sof(H47)=Sof(C45)=Sof(H45)=1-FVAR(1)
 Sof(O4)=Sof(O3)=Sof(C37)=Sof(C38)=Sof(C40)=Sof(H40)=Sof(C42)=Sof(H42)=
 Sof(C41)=Sof(H41)=Sof(C39)=Sof(H39)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C32(H32), C34(H34), C52(H52), C46(H46), C48(H48), C47(H47),
 C45(H45), C49(H49), C23(H23), C78(H78), C51(H51), C3(H3), C73(H73), C77(H77),
 C66(H66), C81(H81), C67(H67), C57(H57), C35(H35), C55(H55), C72(H72), C21(H21),
  C24(H24), C68(H68), C74(H74), C33(H33), C71(H71), C22(H22), C80(H80),
 C84(H84), C79(H79), C4(H4), C15(H15), C65(H65), C56(H56), C83(H83), C18(H18),
 C58(H58), C17(H17), C86(H86), C28(H28), C2(H2), C8(H8), C1(H1), C27(H27),
 C10(H10), C16(H16), C7(H7), C9(H9), C29(H29), C30(H30), C89(H89), C92(H92),
 C91(H91), C90(H90), C40(H40), C42(H42), C41(H41), C39(H39)
3.b Fitted hexagon refined as free rotating group:
 C43(C44,C46,C48,C47,C45), C37(C38,C40,C42,C41,C39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.91505(6) -0.10791(6) 1.25755(7) 0.0759(3) Uani 1 1 d . . . . .
S4 S -0.04513(6) 0.37360(6) 0.62945(7) 0.0792(4) Uani 1 1 d . . . . .
S2 S -0.08603(7) 0.18916(6) 0.68867(7) 0.0802(4) Uani 1 1 d . . . . .
S3 S 0.12650(6) 0.29231(6) 0.68371(7) 0.0786(4) Uani 1 1 d . . . . .
O1 O 0.82732(16) 0.61067(16) 0.87585(15) 0.0703(7) Uani 1 1 d . . . . .
O8 O -0.17569(16) 1.11797(15) 0.38027(15) 0.0672(7) Uani 1 1 d . . . . .
O6 O 0.5519(13) 0.7537(13) 0.5875(11) 0.066(3) Uani 0.48(3) 1 d . U P A 2
O2 O 0.69870(16) 0.59938(15) 0.94980(15) 0.0676(7) Uani 1 1 d . . . . .
O7 O -0.30332(16) 1.09892(15) 0.45428(14) 0.0658(7) Uani 1 1 d . . . . .
O10 O -0.46467(18) 1.27843(17) 0.09174(17) 0.0783(8) Uani 1 1 d . . . . .
O5 O 0.6320(11) 0.6342(10) 0.5681(8) 0.067(2) Uani 0.48(3) 1 d . U P A 2
N3 N 0.49775(18) 0.62350(18) 0.63880(17) 0.0624(8) Uani 1 1 d . . . . .
N2 N 0.79486(19) 0.46853(18) 0.94059(18) 0.0648(8) Uani 1 1 d . . . . .
O9 O -0.37562(19) 1.1682(2) 0.05909(19) 0.0882(9) Uani 1 1 d . . . . .
N4 N -0.20520(18) 0.97413(17) 0.43131(18) 0.0638(8) Uani 1 1 d . . . . .
N1 N 1.49249(19) 0.1402(2) 1.13953(18) 0.0672(8) Uani 1 1 d . . . . .
C76 C -0.1878(3) 1.1525(2) 0.4315(2) 0.0667(10) Uani 1 1 d . . . . .
C75 C -0.2623(3) 1.1404(2) 0.4747(2) 0.0695(11) Uani 1 1 d . . . . .
C53 C 0.3621(2) 0.5503(2) 0.6544(2) 0.0616(9) Uani 1 1 d . . . . .
C82 C -0.2972(2) 1.0984(2) 0.3260(2) 0.0623(9) Uani 1 1 d . . . . .
C85 C -0.3809(2) 1.1509(2) 0.1954(2) 0.0664(10) Uani 1 1 d . . . . .
C69 C -0.1047(2) 0.7078(2) 0.5385(2) 0.0667(10) Uani 1 1 d . . . . .
C36 C 0.6261(2) 0.6297(2) 0.6974(2) 0.0648(10) Uani 1 1 d . . . . .
C5 C 1.3601(2) 0.0613(2) 1.1686(2) 0.0680(10) Uani 1 1 d . . . . .
C50 C 0.4202(2) 0.6731(2) 0.6131(2) 0.0698(10) Uani 1 1 d . . . . .
H50 H 0.4124 0.7316 0.5901 0.084 Uiso 1 1 calc R U . . .
C31 C 0.7087(2) 0.5857(2) 0.8256(2) 0.0616(9) Uani 1 1 d . . . . .
C32 C 0.6207(2) 0.6108(2) 0.8235(2) 0.0685(10) Uani 1 1 d . . . . .
H32 H 0.5876 0.6134 0.8658 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7428(3) 0.6422(2) 0.9675(3) 0.0753(12) Uani 1 1 d . . . . .
C34 C 0.5804(2) 0.6321(3) 0.7615(2) 0.0729(11) Uani 1 1 d . . . . .
H34 H 0.5210 0.6485 0.7628 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8164(3) 0.6513(2) 0.9233(2) 0.0693(11) Uani 1 1 d . . . . .
C70 C -0.1395(2) 0.8001(2) 0.5006(2) 0.0672(10) Uani 1 1 d . . . . .
C54 C 0.2938(2) 0.5119(2) 0.6561(2) 0.0676(10) Uani 1 1 d . . . . .
C52 C 0.3534(2) 0.6373(2) 0.6207(2) 0.0727(11) Uani 1 1 d . . . . .
H52 H 0.3012 0.6723 0.6028 0.087 Uiso 1 1 calc R U . . .
C43 C 0.5705(9) 0.7740(8) 0.5157(5) 0.069(3) Uani 0.48(3) 1 d G U P A 2
C44 C 0.6214(9) 0.7025(8) 0.5041(5) 0.068(2) Uani 0.48(3) 1 d G U P A 2
C46 C 0.6551(7) 0.7089(11) 0.4336(5) 0.086(3) Uani 0.48(3) 1 d G U P A 2
H46 H 0.6891 0.6611 0.4258 0.104 Uiso 0.48(3) 1 calc R U P A 2
C48 C 0.6380(9) 0.7868(13) 0.3746(4) 0.095(4) Uani 0.48(3) 1 d G U P A 2
H48 H 0.6605 0.7911 0.3275 0.114 Uiso 0.48(3) 1 calc R U P A 2
C47 C 0.5871(10) 0.8583(11) 0.3862(6) 0.104(5) Uani 0.48(3) 1 d G U P A 2
H47 H 0.5757 0.9104 0.3468 0.125 Uiso 0.48(3) 1 calc R U P A 2
C45 C 0.5534(9) 0.8519(8) 0.4567(7) 0.087(3) Uani 0.48(3) 1 d G U P A 2
H45 H 0.5194 0.8997 0.4645 0.105 Uiso 0.48(3) 1 calc R U P A 2
C63 C 0.0139(2) 0.4422(2) 0.6297(2) 0.0695(10) Uani 1 1 d . . . . .
C49 C 0.5056(2) 0.5409(2) 0.6733(3) 0.0727(11) Uani 1 1 d . . . . .
H49 H 0.5579 0.5071 0.6920 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7495(3) 0.4116(2) 0.9583(3) 0.0795(12) Uani 1 1 d . . . . .
H23 H 0.6960 0.4295 0.9397 0.095 Uiso 1 1 calc R U . . .
C11 C 1.1468(2) -0.0485(2) 1.2234(2) 0.0718(11) Uani 1 1 d . . . . .
C64 C -0.0291(2) 0.5334(2) 0.6021(2) 0.0662(10) Uani 1 1 d . . . . .
C20 C 0.8579(2) 0.2995(2) 1.0301(2) 0.0703(11) Uani 1 1 d . . . . .
C59 C 0.1610(2) 0.4434(2) 0.6555(2) 0.0691(10) Uani 1 1 d . . . . .
C88 C -0.4503(3) 1.3063(3) 0.0177(3) 0.0770(11) Uani 1 1 d . . . . .
C6 C 1.2886(2) 0.0205(2) 1.1859(2) 0.0715(11) Uani 1 1 d . . . . .
C78 C -0.1346(3) 1.1941(3) 0.4412(3) 0.0795(12) Uani 1 1 d . . . . .
H78 H -0.0837 1.2000 0.4126 0.095 Uiso 1 1 calc R U . . .
C51 C 0.4409(2) 0.5021(2) 0.6830(2) 0.0738(11) Uani 1 1 d . . . . .
H51 H 0.4497 0.4437 0.7086 0.089 Uiso 1 1 calc R U . . .
C3 C 1.4134(3) 0.1853(3) 1.1256(3) 0.0801(12) Uani 1 1 d . . . . .
H3 H 1.4018 0.2442 1.1072 0.096 Uiso 1 1 calc R U . . .
C73 C -0.2538(3) 0.9194(2) 0.4484(3) 0.0800(12) Uani 1 1 d . . . . .
H73 H -0.3105 0.9404 0.4361 0.096 Uiso 1 1 calc R U . . .
C19 C 0.8911(2) 0.2099(2) 1.0792(2) 0.0722(11) Uani 1 1 d . . . . .
C77 C -0.2895(3) 1.1733(3) 0.5295(2) 0.0823(12) Uani 1 1 d . . . . .
H77 H -0.3404 1.1672 0.5581 0.099 Uiso 1 1 calc R U . . .
C66 C -0.0503(3) 0.6751(2) 0.5948(2) 0.0772(11) Uani 1 1 d . . . . .
H66 H -0.0378 0.7115 0.6117 0.093 Uiso 1 1 calc R U . . .
C87 C -0.3987(3) 1.2420(4) -0.0013(3) 0.0917(15) Uani 1 1 d . . . . .
C81 C -0.3840(3) 1.1348(3) 0.3233(2) 0.0767(11) Uani 1 1 d . . . . .
H81 H -0.4154 1.1425 0.3645 0.092 Uiso 1 1 calc R U . . .
C67 C -0.0869(3) 0.5648(2) 0.5489(2) 0.0747(11) Uani 1 1 d . . . . .
H67 H -0.1005 0.5277 0.5334 0.090 Uiso 1 1 calc R U . . .
C57 C 0.1806(3) 0.5101(2) 0.5952(2) 0.0748(11) Uani 1 1 d . . . . .
H57 H 0.1506 0.5317 0.5532 0.090 Uiso 1 1 calc R U . . .
C35 C 0.7150(3) 0.6024(3) 0.6976(3) 0.0792(12) Uani 1 1 d . . . . .
H35 H 0.7477 0.5983 0.6556 0.095 Uiso 1 1 calc R U . . .
C55 C 0.2445(3) 0.5455(2) 0.5961(2) 0.0761(12) Uani 1 1 d . . . . .
H55 H 0.2547 0.5929 0.5557 0.091 Uiso 1 1 calc R U . . .
C72 C -0.2230(3) 0.8330(2) 0.4835(3) 0.0827(13) Uani 1 1 d . . . . .
H72 H -0.2591 0.7970 0.4955 0.099 Uiso 1 1 calc R U . . .
C14 C 0.9599(2) 0.0420(2) 1.1706(2) 0.0692(10) Uani 1 1 d . . . . .
C21 C 0.7773(3) 0.3274(3) 1.0027(3) 0.0787(12) Uani 1 1 d . . . . .
H21 H 0.7430 0.2898 1.0143 0.094 Uiso 1 1 calc R U . . .
C13 C 0.9920(2) -0.0473(2) 1.2216(2) 0.0707(11) Uani 1 1 d . . . . .
C60 C 0.0942(2) 0.4034(2) 0.6543(2) 0.0690(10) Uani 1 1 d . . . . .
C24 C 0.8723(2) 0.4423(2) 0.9667(3) 0.0784(12) Uani 1 1 d . . . . .
H24 H 0.9052 0.4812 0.9543 0.094 Uiso 1 1 calc R U . . .
C68 C -0.1248(2) 0.6505(2) 0.5182(2) 0.0715(10) Uani 1 1 d . . . . .
H68 H -0.1645 0.6700 0.4832 0.086 Uiso 1 1 calc R U . . .
C74 C -0.1227(2) 0.9425(2) 0.4475(3) 0.0804(13) Uani 1 1 d . . . . .
H74 H -0.0881 0.9798 0.4363 0.096 Uiso 1 1 calc R U . . .
C33 C 0.7545(3) 0.5810(3) 0.7623(3) 0.0818(13) Uani 1 1 d . . . . .
H33 H 0.8138 0.5631 0.7621 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0280(2) 0.2781(2) 0.6737(2) 0.0714(11) Uani 1 1 d . . . . .
C71 C -0.0883(3) 0.8575(2) 0.4798(3) 0.0851(13) Uani 1 1 d . . . . .
H71 H -0.0304 0.8376 0.4881 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9044(3) 0.3592(3) 1.0115(3) 0.0870(14) Uani 1 1 d . . . . .
H22 H 0.9580 0.3431 1.0295 0.104 Uiso 1 1 calc R U . . .
C80 C -0.1610(4) 1.2267(3) 0.4963(3) 0.0956(15) Uani 1 1 d . . . . .
H80 H -0.1275 1.2561 0.5040 0.115 Uiso 1 1 calc R U . . .
C84 C -0.4250(3) 1.1603(3) 0.2591(3) 0.0788(12) Uani 1 1 d . . . . .
H84 H -0.4836 1.1843 0.2588 0.095 Uiso 1 1 calc R U . . .
C79 C -0.2351(4) 1.2163(3) 0.5389(3) 0.0910(14) Uani 1 1 d . . . . .
H79 H -0.2503 1.2383 0.5754 0.109 Uiso 1 1 calc R U . . .
C12 C 1.0701(3) -0.0842(2) 1.2456(2) 0.0722(11) Uani 1 1 d . . . . .
C62 C 0.0119(2) 0.2037(2) 0.6984(2) 0.0711(10) Uani 1 1 d . . . . .
C4 C 1.3476(3) 0.1461(3) 1.1380(3) 0.0856(14) Uani 1 1 d . . . . .
H4 H 1.2932 0.1795 1.1248 0.103 Uiso 1 1 calc R U . . .
C15 C 0.9093(3) 0.0618(3) 1.1141(3) 0.0827(13) Uani 1 1 d . . . . .
H15 H 0.8968 0.0179 1.1073 0.099 Uiso 1 1 calc R U . . .
C65 C -0.0144(3) 0.5893(2) 0.6260(3) 0.0788(12) Uani 1 1 d . . . . .
H65 H 0.0209 0.5688 0.6645 0.095 Uiso 1 1 calc R U . . .
C56 C 0.2745(3) 0.4435(3) 0.7164(3) 0.0828(13) Uani 1 1 d . . . . .
H56 H 0.3054 0.4210 0.7580 0.099 Uiso 1 1 calc R U . . .
C83 C -0.2548(3) 1.0868(3) 0.2646(3) 0.0870(13) Uani 1 1 d . . . . .
H83 H -0.1966 1.0614 0.2654 0.104 Uiso 1 1 calc R U . . .
C18 C 0.9400(3) 0.1911(2) 1.1376(3) 0.0813(12) Uani 1 1 d . . . . .
H18 H 0.9506 0.2348 1.1458 0.098 Uiso 1 1 calc R U . . .
C58 C 0.2106(3) 0.4080(3) 0.7162(3) 0.0886(14) Uani 1 1 d . . . . .
H58 H 0.2004 0.3605 0.7565 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8771(3) 0.1437(3) 1.0682(3) 0.0813(12) Uani 1 1 d . . . . .
H17 H 0.8457 0.1547 1.0294 0.098 Uiso 1 1 calc R U . . .
C86 C -0.2955(3) 1.1117(3) 0.2007(3) 0.0893(14) Uani 1 1 d . . . . .
H86 H -0.2639 1.1015 0.1605 0.107 Uiso 1 1 calc R U . . .
C28 C 0.8708(3) 0.6944(3) 0.9283(3) 0.0905(14) Uani 1 1 d . . . . .
H28 H 0.9202 0.6996 0.8972 0.109 Uiso 1 1 calc R U . . .
C2 C 1.5065(3) 0.0564(3) 1.1690(3) 0.0876(14) Uani 1 1 d . . . . .
H2 H 1.5621 0.0246 1.1796 0.105 Uiso 1 1 calc R U . . .
C8 C 1.2319(3) 0.0433(3) 1.1347(3) 0.0958(15) Uani 1 1 d . . . . .
H8 H 1.2408 0.0819 1.0872 0.115 Uiso 1 1 calc R U . . .
C1 C 1.4444(3) 0.0147(3) 1.1844(3) 0.0913(15) Uani 1 1 d . . . . .
H1 H 1.4574 -0.0443 1.2053 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7175(4) 0.6780(3) 1.0209(3) 0.0918(14) Uani 1 1 d . . . . .
H27 H 0.6672 0.6736 1.0508 0.110 Uiso 1 1 calc R U . . .
B3 B -0.2491(3) 1.0776(2) 0.3953(3) 0.0663(12) Uani 1 1 d . . . . .
C10 C 1.1608(3) 0.0092(3) 1.1529(3) 0.0920(15) Uani 1 1 d . . . . .
H10 H 1.1224 0.0253 1.1175 0.110 Uiso 1 1 calc R U . . .
B2 B 0.5808(3) 0.6648(3) 0.6230(3) 0.0667(9) Uani 1 1 d . U . . .
C16 C 0.9723(3) 0.1074(2) 1.1830(3) 0.0806(12) Uani 1 1 d . . . . .
H16 H 1.0030 0.0957 1.2225 0.097 Uiso 1 1 calc R U . . .
B1 B 0.7539(3) 0.5700(3) 0.8961(3) 0.0629(11) Uani 1 1 d . . . . .
C7 C 1.2754(3) -0.0400(3) 1.2544(3) 0.0981(16) Uani 1 1 d . . . . .
H7 H 1.3148 -0.0582 1.2894 0.118 Uiso 1 1 calc R U . . .
B4 B -0.4280(3) 1.1863(3) 0.1212(3) 0.0733(13) Uani 1 1 d . . . . .
C9 C 1.2067(3) -0.0738(3) 1.2723(3) 0.0967(16) Uani 1 1 d . . . . .
H9 H 1.2005 -0.1152 1.3189 0.116 Uiso 1 1 calc R U . . .
C29 C 0.7748(5) 0.7213(4) 1.0253(4) 0.120(2) Uani 1 1 d . . . . .
H29 H 0.7624 0.7460 1.0598 0.144 Uiso 1 1 calc R U . . .
C30 C 0.8513(4) 0.7280(3) 0.9781(4) 0.1093(18) Uani 1 1 d . . . . .
H30 H 0.8878 0.7566 0.9828 0.131 Uiso 1 1 calc R U . . .
C89 C -0.4808(4) 1.3843(4) -0.0328(3) 0.1053(17) Uani 1 1 d . . . . .
H89 H -0.5176 1.4263 -0.0181 0.126 Uiso 1 1 calc R U . . .
C92 C -0.3739(4) 1.2543(5) -0.0740(4) 0.125(2) Uani 1 1 d . . . . .
H92 H -0.3399 1.2108 -0.0880 0.150 Uiso 1 1 calc R U . . .
C91 C -0.4037(6) 1.3374(7) -0.1257(4) 0.148(3) Uani 1 1 d . . . . .
H91 H -0.3868 1.3498 -0.1753 0.178 Uiso 1 1 calc R U . . .
C90 C -0.4574(6) 1.4010(6) -0.1047(5) 0.149(3) Uani 1 1 d . . . . .
H90 H -0.4772 1.4549 -0.1400 0.178 Uiso 1 1 calc R U . . .
O4 O 0.5422(12) 0.7603(12) 0.5942(10) 0.070(3) Uani 0.52(3) 1 d . U P A 1
O3 O 0.6353(12) 0.6494(11) 0.5567(8) 0.081(3) Uani 0.52(3) 1 d . U P A 1
C37 C 0.5631(9) 0.7886(8) 0.5214(4) 0.075(3) Uani 0.52(3) 1 d G U P A 1
C38 C 0.6144(9) 0.7257(9) 0.4980(5) 0.080(3) Uani 0.52(3) 1 d G U P A 1
C40 C 0.6394(9) 0.7453(12) 0.4237(6) 0.101(3) Uani 0.52(3) 1 d G U P A 1
H40 H 0.6738 0.7032 0.4080 0.121 Uiso 0.52(3) 1 calc R U P A 1
C42 C 0.6130(12) 0.8277(13) 0.3728(4) 0.104(4) Uani 0.52(3) 1 d G U P A 1
H42 H 0.6297 0.8408 0.3231 0.125 Uiso 0.52(3) 1 calc R U P A 1
C41 C 0.5616(11) 0.8906(10) 0.3963(5) 0.114(4) Uani 0.52(3) 1 d G U P A 1
H41 H 0.5439 0.9458 0.3622 0.137 Uiso 0.52(3) 1 calc R U P A 1
C39 C 0.5366(9) 0.8710(8) 0.4705(6) 0.081(3) Uani 0.52(3) 1 d G U P A 1
H39 H 0.5022 0.9131 0.4862 0.097 Uiso 0.52(3) 1 calc R U P A 1


_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 C13 1.761(4) . ?
S1 C62 1.751(4) 2_657 ?
S4 C63 1.770(4) . ?
S4 C61 1.750(4) . ?
S2 C12 1.761(4) 2_657 ?
S2 C62 1.754(4) . ?
S3 C60 1.757(4) . ?
S3 C61 1.762(4) . ?
O1 C26 1.377(5) . ?
O1 B1 1.494(5) . ?
O8 C76 1.361(5) . ?
O8 B3 1.501(5) . ?
O6 C43 1.328(18) . ?
O6 B2 1.41(2) . ?
O2 C25 1.368(5) . ?
O2 B1 1.446(6) . ?
O7 C75 1.344(5) . ?
O7 B3 1.458(6) . ?
O10 C88 1.353(5) . ?
O10 B4 1.470(6) . ?
O5 C44 1.348(11) . ?
O5 B2 1.453(17) . ?
N3 C50 1.365(4) . ?
N3 C49 1.320(5) . ?
N3 B2 1.653(5) . ?
N2 C23 1.326(5) . ?
N2 C24 1.338(5) . ?
N2 B1 1.640(5) . ?
O9 C87 1.375(6) . ?
O9 B4 1.475(6) . ?
N4 C73 1.336(5) . ?
N4 C74 1.346(5) . ?
N4 B3 1.660(5) . ?
N1 C3 1.319(5) . ?
N1 C2 1.323(5) . ?
N1 B4 1.648(5) 1_746 ?
C76 C75 1.380(6) . ?
C76 C78 1.381(6) . ?
C75 C77 1.396(7) . ?
C53 C54 1.463(5) . ?
C53 C52 1.386(5) . ?
C53 C51 1.394(5) . ?
C82 C81 1.381(5) . ?
C82 C83 1.361(6) . ?
C82 B3 1.574(6) . ?
C85 C84 1.397(6) . ?
C85 C86 1.371(6) . ?
C85 B4 1.596(6) . ?
C69 C70 1.478(5) . ?
C69 C66 1.386(5) . ?
C69 C68 1.381(6) . ?
C36 C34 1.374(6) . ?
C36 C35 1.395(5) . ?
C36 B2 1.585(6) . ?
C5 C6 1.472(5) . ?
C5 C4 1.342(5) . ?
C5 C1 1.404(5) . ?
C50 H50 0.9300 . ?
C50 C52 1.377(5) . ?
C31 C32 1.383(5) . ?
C31 C33 1.373(6) . ?
C31 B1 1.594(6) . ?
C32 H32 0.9300 . ?
C32 C34 1.369(5) . ?
C25 C26 1.368(6) . ?
C25 C27 1.406(7) . ?
C34 H34 0.9300 . ?
C26 C28 1.377(6) . ?
C70 C72 1.367(5) . ?
C70 C71 1.396(5) . ?
C54 C55 1.387(5) . ?
C54 C56 1.382(5) . ?
C52 H52 0.9300 . ?
C43 C44 1.3900 . ?
C43 C45 1.3900 . ?
C44 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C45 1.3900 . ?
C45 H45 0.9300 . ?
C63 C64 1.475(5) . ?
C63 C60 1.368(5) . ?
C49 H49 0.9300 . ?
C49 C51 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C21 1.376(5) . ?
C11 C12 1.488(5) . ?
C11 C10 1.385(6) . ?
C11 C9 1.357(6) . ?
C64 C67 1.379(5) . ?
C64 C65 1.366(6) . ?
C20 C19 1.482(5) . ?
C20 C21 1.393(5) . ?
C20 C22 1.378(5) . ?
C59 C57 1.366(5) . ?
C59 C60 1.480(5) . ?
C59 C58 1.399(6) . ?
C88 C87 1.364(7) . ?
C88 C89 1.347(7) . ?
C6 C8 1.361(6) . ?
C6 C7 1.376(6) . ?
C78 H78 0.9300 . ?
C78 C80 1.398(7) . ?
C51 H51 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C73 H73 0.9300 . ?
C73 C72 1.379(5) . ?
C19 C18 1.405(6) . ?
C19 C17 1.374(6) . ?
C77 H77 0.9300 . ?
C77 C79 1.415(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.375(5) . ?
C87 C92 1.379(8) . ?
C81 H81 0.9300 . ?
C81 C84 1.399(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.381(5) . ?
C57 H57 0.9300 . ?
C57 C55 1.379(5) . ?
C35 H35 0.9300 . ?
C35 C33 1.410(6) . ?
C55 H55 0.9300 . ?
C72 H72 0.9300 . ?
C14 C13 1.488(5) . ?
C14 C15 1.388(6) . ?
C14 C16 1.365(6) . ?
C21 H21 0.9300 . ?
C13 C12 1.330(5) . ?
C24 H24 0.9300 . ?
C24 C22 1.375(5) . ?
C68 H68 0.9300 . ?
C74 H74 0.9300 . ?
C74 C71 1.362(5) . ?
C33 H33 0.9300 . ?
C61 C62 1.301(5) . ?
C71 H71 0.9300 . ?
C22 H22 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.366(8) . ?
C84 H84 0.9300 . ?
C79 H79 0.9300 . ?
C12 S2 1.761(4) 2_657 ?
C62 S1 1.751(4) 2_657 ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C17 1.367(6) . ?
C65 H65 0.9300 . ?
C56 H56 0.9300 . ?
C56 C58 1.374(6) . ?
C83 H83 0.9300 . ?
C83 C86 1.393(7) . ?
C18 H18 0.9300 . ?
C18 C16 1.386(5) . ?
C58 H58 0.9300 . ?
C17 H17 0.9300 . ?
C86 H86 0.9300 . ?
C28 H28 0.9300 . ?
C28 C30 1.315(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.351(6) . ?
C8 H8 0.9300 . ?
C8 C10 1.393(6) . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C27 C29 1.414(8) . ?
C10 H10 0.9300 . ?
B2 O4 1.525(19) . ?
B2 O3 1.539(16) . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C7 C9 1.353(6) . ?
B4 N1 1.648(5) 1_364 ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.430(9) . ?
C30 H30 0.9300 . ?
C89 H89 0.9300 . ?
C89 C90 1.349(10) . ?
C92 H92 0.9300 . ?
C92 C91 1.412(10) . ?
C91 H91 0.9300 . ?
C91 C90 1.386(11) . ?
C90 H90 0.9300 . ?
O4 C37 1.344(17) . ?
O3 C38 1.376(12) . ?
C37 C38 1.3900 . ?
C37 C39 1.3900 . ?
C38 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C39 1.3900 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C62 S1 C13 95.06(17) 2_657 . ?
C61 S4 C63 96.94(18) . . ?
C62 S2 C12 95.42(18) . 2_657 ?
C60 S3 C61 96.27(17) . . ?
C26 O1 B1 104.8(3) . . ?
C76 O8 B3 105.2(3) . . ?
C43 O6 B2 107.8(11) . . ?
C25 O2 B1 105.8(3) . . ?
C75 O7 B3 106.5(3) . . ?
C88 O10 B4 106.9(4) . . ?
C44 O5 B2 104.7(10) . . ?
C50 N3 B2 121.1(3) . . ?
C49 N3 C50 117.9(3) . . ?
C49 N3 B2 120.9(3) . . ?
C23 N2 C24 118.0(3) . . ?
C23 N2 B1 121.4(3) . . ?
C24 N2 B1 120.2(3) . . ?
C87 O9 B4 104.2(4) . . ?
C73 N4 C74 118.0(3) . . ?
C73 N4 B3 119.4(3) . . ?
C74 N4 B3 122.5(3) . . ?
C3 N1 C2 118.2(3) . . ?
C3 N1 B4 121.2(3) . 1_746 ?
C2 N1 B4 120.6(3) . 1_746 ?
O8 C76 C75 110.6(4) . . ?
O8 C76 C78 126.5(4) . . ?
C75 C76 C78 122.9(5) . . ?
O7 C75 C76 111.8(4) . . ?
O7 C75 C77 127.3(4) . . ?
C76 C75 C77 120.7(4) . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 C51 116.0(3) . . ?
C51 C53 C54 122.4(3) . . ?
C81 C82 B3 120.8(4) . . ?
C83 C82 C81 117.2(4) . . ?
C83 C82 B3 121.9(3) . . ?
C84 C85 B4 121.1(3) . . ?
C86 C85 C84 115.8(4) . . ?
C86 C85 B4 123.0(4) . . ?
C66 C69 C70 121.8(4) . . ?
C68 C69 C70 120.9(4) . . ?
C68 C69 C66 117.2(3) . . ?
C34 C36 C35 118.2(4) . . ?
C34 C36 B2 121.5(3) . . ?
C35 C36 B2 120.1(4) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 C1 116.1(4) . . ?
C1 C5 C6 122.4(3) . . ?
N3 C50 H50 119.6 . . ?
N3 C50 C52 120.7(3) . . ?
C52 C50 H50 119.6 . . ?
C32 C31 B1 121.2(4) . . ?
C33 C31 C32 116.5(4) . . ?
C33 C31 B1 122.2(3) . . ?
C31 C32 H32 118.8 . . ?
C34 C32 C31 122.5(4) . . ?
C34 C32 H32 118.8 . . ?
O2 C25 C26 111.7(4) . . ?
O2 C25 C27 126.9(4) . . ?
C26 C25 C27 121.4(4) . . ?
C36 C34 H34 119.3 . . ?
C32 C34 C36 121.3(3) . . ?
C32 C34 H34 119.3 . . ?
O1 C26 C28 126.4(4) . . ?
C25 C26 O1 110.5(4) . . ?
C25 C26 C28 123.1(5) . . ?
C72 C70 C69 121.4(3) . . ?
C72 C70 C71 117.0(3) . . ?
C71 C70 C69 121.6(3) . . ?
C55 C54 C53 119.7(3) . . ?
C56 C54 C53 122.7(4) . . ?
C56 C54 C55 117.6(3) . . ?
C53 C52 H52 119.2 . . ?
C50 C52 C53 121.7(3) . . ?
C50 C52 H52 119.2 . . ?
O6 C43 C44 108.9(9) . . ?
O6 C43 C45 130.9(9) . . ?
C44 C43 C45 120.0 . . ?
O5 C44 C43 110.8(8) . . ?
O5 C44 C46 129.1(8) . . ?
C46 C44 C43 120.0 . . ?
C44 C46 H46 120.0 . . ?
C44 C46 C48 120.0 . . ?
C48 C46 H46 120.0 . . ?
C46 C48 H48 120.0 . . ?
C47 C48 C46 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C45 C47 C48 120.0 . . ?
C45 C47 H47 120.0 . . ?
C43 C45 H45 120.0 . . ?
C47 C45 C43 120.0 . . ?
C47 C45 H45 120.0 . . ?
C64 C63 S4 116.0(3) . . ?
C60 C63 S4 115.4(3) . . ?
C60 C63 C64 128.7(3) . . ?
N3 C49 H49 118.1 . . ?
N3 C49 C51 123.7(3) . . ?
C51 C49 H49 118.1 . . ?
N2 C23 H23 118.2 . . ?
N2 C23 C21 123.6(4) . . ?
C21 C23 H23 118.2 . . ?
C10 C11 C12 122.0(4) . . ?
C9 C11 C12 120.1(4) . . ?
C9 C11 C10 117.9(4) . . ?
C67 C64 C63 118.9(4) . . ?
C65 C64 C63 123.4(4) . . ?
C65 C64 C67 117.6(3) . . ?
C21 C20 C19 121.4(3) . . ?
C22 C20 C19 121.3(4) . . ?
C22 C20 C21 117.2(4) . . ?
C57 C59 C60 121.0(4) . . ?
C57 C59 C58 118.9(3) . . ?
C58 C59 C60 119.9(3) . . ?
O10 C88 C87 109.7(4) . . ?
C89 C88 O10 127.9(5) . . ?
C89 C88 C87 122.4(5) . . ?
C8 C6 C5 120.7(4) . . ?
C8 C6 C7 117.8(4) . . ?
C7 C6 C5 121.5(4) . . ?
C76 C78 H78 121.7 . . ?
C76 C78 C80 116.7(5) . . ?
C80 C78 H78 121.7 . . ?
C53 C51 H51 120.1 . . ?
C49 C51 C53 119.9(3) . . ?
C49 C51 H51 120.1 . . ?
N1 C3 H3 119.6 . . ?
N1 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
N4 C73 H73 118.8 . . ?
N4 C73 C72 122.3(4) . . ?
C72 C73 H73 118.8 . . ?
C18 C19 C20 119.8(4) . . ?
C17 C19 C20 121.7(4) . . ?
C17 C19 C18 118.4(4) . . ?
C75 C77 H77 121.9 . . ?
C75 C77 C79 116.1(5) . . ?
C79 C77 H77 121.9 . . ?
C69 C66 H66 119.6 . . ?
C65 C66 C69 120.8(4) . . ?
C65 C66 H66 119.6 . . ?
O9 C87 C92 126.6(6) . . ?
C88 C87 O9 112.3(4) . . ?
C88 C87 C92 121.1(6) . . ?
C82 C81 H81 119.7 . . ?
C82 C81 C84 120.5(4) . . ?
C84 C81 H81 119.7 . . ?
C64 C67 H67 119.5 . . ?
C64 C67 C68 120.9(4) . . ?
C68 C67 H67 119.5 . . ?
C59 C57 H57 119.8 . . ?
C59 C57 C55 120.5(4) . . ?
C55 C57 H57 119.8 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C33 119.1(4) . . ?
C33 C35 H35 120.4 . . ?
C54 C55 H55 119.3 . . ?
C57 C55 C54 121.4(3) . . ?
C57 C55 H55 119.3 . . ?
C70 C72 C73 120.2(4) . . ?
C70 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C15 C14 C13 121.3(4) . . ?
C16 C14 C13 120.4(4) . . ?
C16 C14 C15 118.0(4) . . ?
C23 C21 C20 118.8(4) . . ?
C23 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C14 C13 S1 115.3(3) . . ?
C12 C13 S1 117.3(3) . . ?
C12 C13 C14 127.3(3) . . ?
C63 C60 S3 117.3(3) . . ?
C63 C60 C59 128.2(3) . . ?
C59 C60 S3 114.4(3) . . ?
N2 C24 H24 119.1 . . ?
N2 C24 C22 121.7(4) . . ?
C22 C24 H24 119.1 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.3(4) . . ?
C67 C68 H68 119.4 . . ?
N4 C74 H74 119.0 . . ?
N4 C74 C71 121.9(4) . . ?
C71 C74 H74 119.0 . . ?
C31 C33 C35 122.4(4) . . ?
C31 C33 H33 118.8 . . ?
C35 C33 H33 118.8 . . ?
S4 C61 S3 113.2(2) . . ?
C62 C61 S4 124.1(3) . . ?
C62 C61 S3 122.6(3) . . ?
C70 C71 H71 119.8 . . ?
C74 C71 C70 120.4(4) . . ?
C74 C71 H71 119.8 . . ?
C20 C22 H22 119.7 . . ?
C24 C22 C20 120.6(4) . . ?
C24 C22 H22 119.7 . . ?
C78 C80 H80 119.4 . . ?
C79 C80 C78 121.2(5) . . ?
C79 C80 H80 119.4 . . ?
C85 C84 C81 122.2(4) . . ?
C85 C84 H84 118.9 . . ?
C81 C84 H84 118.9 . . ?
C77 C79 H79 118.9 . . ?
C80 C79 C77 122.3(5) . . ?
C80 C79 H79 118.9 . . ?
C11 C12 S2 115.3(3) . 2_657 ?
C13 C12 S2 116.3(3) . 2_657 ?
C13 C12 C11 128.4(3) . . ?
S1 C62 S2 112.9(2) 2_657 . ?
C61 C62 S1 124.3(3) . 2_657 ?
C61 C62 S2 122.8(3) . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C15 C14 122.0(4) . . ?
C17 C15 H15 119.0 . . ?
C64 C65 C66 121.9(4) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C54 C56 H56 119.3 . . ?
C58 C56 C54 121.4(4) . . ?
C58 C56 H56 119.3 . . ?
C82 C83 H83 118.8 . . ?
C82 C83 C86 122.4(4) . . ?
C86 C83 H83 118.8 . . ?
C19 C18 H18 119.9 . . ?
C16 C18 C19 120.1(4) . . ?
C16 C18 H18 119.9 . . ?
C59 C58 H58 120.0 . . ?
C56 C58 C59 120.0(4) . . ?
C56 C58 H58 120.0 . . ?
C19 C17 H17 119.9 . . ?
C15 C17 C19 120.2(4) . . ?
C15 C17 H17 119.9 . . ?
C85 C86 C83 121.8(5) . . ?
C85 C86 H86 119.1 . . ?
C83 C86 H86 119.1 . . ?
C26 C28 H28 120.9 . . ?
C30 C28 C26 118.3(6) . . ?
C30 C28 H28 120.9 . . ?
N1 C2 H2 118.2 . . ?
N1 C2 C1 123.6(4) . . ?
C1 C2 H2 118.2 . . ?
C6 C8 H8 119.7 . . ?
C6 C8 C10 120.5(4) . . ?
C10 C8 H8 119.7 . . ?
C5 C1 H1 120.4 . . ?
C2 C1 C5 119.2(4) . . ?
C2 C1 H1 120.4 . . ?
C25 C27 H27 122.8 . . ?
C25 C27 C29 114.3(5) . . ?
C29 C27 H27 122.8 . . ?
O8 B3 N4 104.3(3) . . ?
O8 B3 C82 115.5(3) . . ?
O7 B3 O8 105.7(3) . . ?
O7 B3 N4 106.5(3) . . ?
O7 B3 C82 114.8(3) . . ?
C82 B3 N4 109.1(3) . . ?
C11 C10 C8 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
O6 B2 O5 106.8(10) . . ?
O6 B2 N3 107.6(9) . . ?
O6 B2 C36 117.4(9) . . ?
O5 B2 N3 101.2(8) . . ?
O5 B2 C36 113.5(7) . . ?
C36 B2 N3 108.9(3) . . ?
O4 B2 N3 104.1(9) . . ?
O4 B2 C36 113.2(9) . . ?
O4 B2 O3 104.5(10) . . ?
O3 B2 N3 107.6(8) . . ?
O3 B2 C36 117.6(8) . . ?
C14 C16 C18 121.0(4) . . ?
C14 C16 H16 119.5 . . ?
C18 C16 H16 119.5 . . ?
O1 B1 N2 105.3(3) . . ?
O1 B1 C31 112.1(3) . . ?
O2 B1 O1 106.5(3) . . ?
O2 B1 N2 105.9(3) . . ?
O2 B1 C31 115.3(3) . . ?
C31 B1 N2 111.1(3) . . ?
C6 C7 H7 119.0 . . ?
C9 C7 C6 121.9(4) . . ?
C9 C7 H7 119.0 . . ?
O10 B4 O9 105.3(4) . . ?
O10 B4 N1 107.2(3) . 1_364 ?
O10 B4 C85 114.5(4) . . ?
O9 B4 N1 105.9(4) . 1_364 ?
O9 B4 C85 115.9(4) . . ?
C85 B4 N1 107.4(3) . 1_364 ?
C11 C9 H9 119.4 . . ?
C7 C9 C11 121.3(4) . . ?
C7 C9 H9 119.4 . . ?
C27 C29 H29 119.1 . . ?
C27 C29 C30 121.9(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C30 C29 121.0(6) . . ?
C28 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C88 C89 H89 120.3 . . ?
C88 C89 C90 119.4(7) . . ?
C90 C89 H89 120.3 . . ?
C87 C92 H92 122.2 . . ?
C87 C92 C91 115.5(7) . . ?
C91 C92 H92 122.2 . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.9(7) . . ?
C90 C91 H91 119.1 . . ?
C89 C90 C91 119.6(7) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C37 O4 B2 105.3(9) . . ?
C38 O3 B2 104.8(11) . . ?
O4 C37 C38 113.6(8) . . ?
O4 C37 C39 126.4(8) . . ?
C38 C37 C39 120.0 . . ?
O3 C38 C37 111.0(8) . . ?
O3 C38 C40 129.0(8) . . ?
C40 C38 C37 120.0 . . ?
C38 C40 H40 120.0 . . ?
C38 C40 C42 120.0 . . ?
C42 C40 H40 120.0 . . ?
C40 C42 H42 120.0 . . ?
C41 C42 C40 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C39 C41 C42 120.0 . . ?
C39 C41 H41 120.0 . . ?
C37 C39 H39 120.0 . . ?
C41 C39 C37 120.0 . . ?
C41 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C13 C12 S2 -0.6(5) . . . 2_657 ?
S1 C13 C12 C11 178.6(4) . . . . ?
S4 C63 C64 C67 -30.4(5) . . . . ?
S4 C63 C64 C65 150.1(4) . . . . ?
S4 C63 C60 S3 -1.2(5) . . . . ?
S4 C63 C60 C59 174.6(4) . . . . ?
S4 C61 C62 S1 179.8(3) . . . 2_657 ?
S4 C61 C62 S2 1.2(7) . . . . ?
S3 C61 C62 S1 -1.5(7) . . . 2_657 ?
S3 C61 C62 S2 180.0(3) . . . . ?
O1 C26 C28 C30 -178.5(4) . . . . ?
O8 C76 C75 O7 -0.7(4) . . . . ?
O8 C76 C75 C77 -177.6(3) . . . . ?
O8 C76 C78 C80 178.2(3) . . . . ?
O6 C43 C44 O5 3.5(13) . . . . ?
O6 C43 C44 C46 -175.0(13) . . . . ?
O6 C43 C45 C47 173.7(16) . . . . ?
O6 B2 O4 C37 13(12) . . . . ?
O6 B2 O3 C38 -10.0(13) . . . . ?
O2 C25 C26 O1 -3.1(4) . . . . ?
O2 C25 C26 C28 177.8(3) . . . . ?
O2 C25 C27 C29 -177.8(4) . . . . ?
O7 C75 C77 C79 -178.4(3) . . . . ?
O10 C88 C87 O9 -0.4(5) . . . . ?
O10 C88 C87 C92 -179.5(4) . . . . ?
O10 C88 C89 C90 178.2(5) . . . . ?
O5 C44 C46 C48 -178.2(12) . . . . ?
O5 B2 O4 C37 4.5(17) . . . . ?
O5 B2 O3 C38 155(9) . . . . ?
N3 C50 C52 C53 -0.1(7) . . . . ?
N3 C49 C51 C53 1.3(7) . . . . ?
N3 B2 O4 C37 -105.1(11) . . . . ?
N3 B2 O3 C38 100.9(9) . . . . ?
N2 C23 C21 C20 -0.9(7) . . . . ?
N2 C24 C22 C20 1.1(8) . . . . ?
O9 C87 C92 C91 -177.5(5) . . . . ?
N4 C73 C72 C70 -1.6(8) . . . . ?
N4 C74 C71 C70 -3.2(8) . . . . ?
N1 C3 C4 C5 4.1(8) . . . . ?
N1 C2 C1 C5 0.2(9) . . . . ?
C76 O8 B3 O7 4.0(3) . . . . ?
C76 O8 B3 N4 -108.1(3) . . . . ?
C76 O8 B3 C82 132.2(3) . . . . ?
C76 C75 C77 C79 -2.0(5) . . . . ?
C76 C78 C80 C79 1.2(6) . . . . ?
C75 O7 B3 O8 -4.5(3) . . . . ?
C75 O7 B3 N4 106.1(3) . . . . ?
C75 O7 B3 C82 -133.0(3) . . . . ?
C75 C76 C78 C80 -2.1(5) . . . . ?
C75 C77 C79 C80 1.2(6) . . . . ?
C53 C54 C55 C57 178.8(4) . . . . ?
C53 C54 C56 C58 -179.3(4) . . . . ?
C82 C81 C84 C85 -0.5(7) . . . . ?
C82 C83 C86 C85 1.1(8) . . . . ?
C69 C70 C72 C73 179.8(5) . . . . ?
C69 C70 C71 C74 -177.5(5) . . . . ?
C69 C66 C65 C64 1.5(7) . . . . ?
C36 C35 C33 C31 0.4(7) . . . . ?
C36 B2 O4 C37 136.8(10) . . . . ?
C36 B2 O3 C38 -135.8(8) . . . . ?
C5 C6 C8 C10 -175.1(5) . . . . ?
C5 C6 C7 C9 175.5(5) . . . . ?
C50 N3 C49 C51 1.7(7) . . . . ?
C50 N3 B2 O6 5.2(9) . . . . ?
C50 N3 B2 O5 -106.7(7) . . . . ?
C50 N3 B2 C36 133.4(4) . . . . ?
C50 N3 B2 O4 12.4(8) . . . . ?
C50 N3 B2 O3 -98.1(8) . . . . ?
C31 C32 C34 C36 -0.2(6) . . . . ?
C32 C31 C33 C35 1.4(6) . . . . ?
C32 C31 B1 O1 -133.7(4) . . . . ?
C32 C31 B1 O2 -11.6(5) . . . . ?
C32 C31 B1 N2 108.8(4) . . . . ?
C25 O2 B1 O1 -8.5(3) . . . . ?
C25 O2 B1 N2 103.2(3) . . . . ?
C25 O2 B1 C31 -133.6(3) . . . . ?
C25 C26 C28 C30 0.4(7) . . . . ?
C25 C27 C29 C30 0.7(7) . . . . ?
C34 C36 C35 C33 -2.1(6) . . . . ?
C34 C36 B2 O6 72.5(10) . . . . ?
C34 C36 B2 O5 -162.0(8) . . . . ?
C34 C36 B2 N3 -50.0(5) . . . . ?
C34 C36 B2 O4 65.3(9) . . . . ?
C34 C36 B2 O3 -172.7(8) . . . . ?
C26 O1 B1 O2 6.8(3) . . . . ?
C26 O1 B1 N2 -105.4(3) . . . . ?
C26 O1 B1 C31 133.7(3) . . . . ?
C26 C25 C27 C29 -1.3(6) . . . . ?
C26 C28 C30 C29 -1.0(8) . . . . ?
C70 C69 C66 C65 -175.8(4) . . . . ?
C70 C69 C68 C67 174.4(4) . . . . ?
C54 C53 C52 C50 -174.0(4) . . . . ?
C54 C53 C51 C49 173.4(4) . . . . ?
C54 C56 C58 C59 -2.9(8) . . . . ?
C52 C53 C54 C55 36.2(6) . . . . ?
C52 C53 C54 C56 -142.3(5) . . . . ?
C52 C53 C51 C49 -3.5(6) . . . . ?
C43 O6 B2 O5 9.7(17) . . . . ?
C43 O6 B2 N3 -98.3(13) . . . . ?
C43 O6 B2 C36 138.5(11) . . . . ?
C43 O6 B2 O4 -163(14) . . . . ?
C43 O6 B2 O3 12.6(16) . . . . ?
C43 C44 C46 C48 0.0 . . . . ?
C44 O5 B2 O6 -7.4(15) . . . . ?
C44 O5 B2 N3 105.0(9) . . . . ?
C44 O5 B2 C36 -138.4(8) . . . . ?
C44 O5 B2 O4 -6.3(14) . . . . ?
C44 O5 B2 O3 -23(7) . . . . ?
C44 C43 C45 C47 0.0 . . . . ?
C44 C46 C48 C47 0.0 . . . . ?
C46 C48 C47 C45 0.0 . . . . ?
C48 C47 C45 C43 0.0 . . . . ?
C45 C43 C44 O5 178.5(10) . . . . ?
C45 C43 C44 C46 0.0 . . . . ?
C63 S4 C61 S3 -9.3(3) . . . . ?
C63 S4 C61 C62 169.5(4) . . . . ?
C63 C64 C67 C68 -176.0(4) . . . . ?
C63 C64 C65 C66 174.6(4) . . . . ?
C49 N3 C50 C52 -2.3(6) . . . . ?
C49 N3 B2 O6 -178.4(9) . . . . ?
C49 N3 B2 O5 69.7(7) . . . . ?
C49 N3 B2 C36 -50.2(5) . . . . ?
C49 N3 B2 O4 -171.3(8) . . . . ?
C49 N3 B2 O3 78.2(8) . . . . ?
C23 N2 C24 C22 -0.9(7) . . . . ?
C23 N2 B1 O1 -171.0(4) . . . . ?
C23 N2 B1 O2 76.4(5) . . . . ?
C23 N2 B1 C31 -49.4(5) . . . . ?
C64 C63 C60 S3 -179.9(4) . . . . ?
C64 C63 C60 C59 -4.1(8) . . . . ?
C64 C67 C68 C69 1.4(7) . . . . ?
C20 C19 C18 C16 -179.0(4) . . . . ?
C20 C19 C17 C15 179.4(4) . . . . ?
C59 C57 C55 C54 3.8(7) . . . . ?
C88 O10 B4 O9 12.1(4) . . . . ?
C88 O10 B4 N1 -100.4(4) . . . 1_364 ?
C88 O10 B4 C85 140.6(4) . . . . ?
C88 C87 C92 C91 1.6(8) . . . . ?
C88 C89 C90 C91 1.1(11) . . . . ?
C6 C5 C4 C3 176.1(5) . . . . ?
C6 C5 C1 C2 -178.1(5) . . . . ?
C6 C8 C10 C11 -0.1(8) . . . . ?
C6 C7 C9 C11 -0.9(9) . . . . ?
C78 C76 C75 O7 179.5(3) . . . . ?
C78 C76 C75 C77 2.6(5) . . . . ?
C78 C80 C79 C77 -0.8(7) . . . . ?
C51 C53 C54 C55 -140.6(4) . . . . ?
C51 C53 C54 C56 40.9(6) . . . . ?
C51 C53 C52 C50 3.0(7) . . . . ?
C3 N1 C2 C1 1.1(8) . . . . ?
C73 N4 C74 C71 0.5(7) . . . . ?
C73 N4 B3 O8 -177.3(4) . . . . ?
C73 N4 B3 O7 71.1(5) . . . . ?
C73 N4 B3 C82 -53.3(5) . . . . ?
C19 C20 C21 C23 179.0(4) . . . . ?
C19 C20 C22 C24 -179.1(5) . . . . ?
C19 C18 C16 C14 2.2(7) . . . . ?
C66 C69 C70 C72 -137.9(5) . . . . ?
C66 C69 C70 C71 43.0(7) . . . . ?
C66 C69 C68 C67 -4.9(6) . . . . ?
C87 O9 B4 O10 -11.9(4) . . . . ?
C87 O9 B4 N1 101.5(4) . . . 1_364 ?
C87 O9 B4 C85 -139.5(4) . . . . ?
C87 C88 C89 C90 -2.4(8) . . . . ?
C87 C92 C91 C90 -2.8(11) . . . . ?
C81 C82 C83 C86 1.3(7) . . . . ?
C81 C82 B3 O8 -122.8(4) . . . . ?
C81 C82 B3 O7 0.6(5) . . . . ?
C81 C82 B3 N4 120.1(4) . . . . ?
C67 C64 C65 C66 -5.0(7) . . . . ?
C57 C59 C60 S3 129.3(4) . . . . ?
C57 C59 C60 C63 -46.6(7) . . . . ?
C57 C59 C58 C56 3.9(7) . . . . ?
C35 C36 C34 C32 2.0(6) . . . . ?
C35 C36 B2 O6 -101.9(10) . . . . ?
C35 C36 B2 O5 23.7(9) . . . . ?
C35 C36 B2 N3 135.6(4) . . . . ?
C35 C36 B2 O4 -109.0(9) . . . . ?
C35 C36 B2 O3 13.0(10) . . . . ?
C55 C54 C56 C58 2.2(7) . . . . ?
C72 C70 C71 C74 3.4(8) . . . . ?
C14 C13 C12 S2 175.4(4) . . . 2_657 ?
C14 C13 C12 C11 -5.5(8) . . . . ?
C14 C15 C17 C19 -3.2(7) . . . . ?
C21 C20 C19 C18 -142.5(5) . . . . ?
C21 C20 C19 C17 39.2(7) . . . . ?
C21 C20 C22 C24 -1.2(7) . . . . ?
C13 C14 C15 C17 178.0(4) . . . . ?
C13 C14 C16 C18 -177.5(4) . . . . ?
C60 S3 C61 S4 8.7(3) . . . . ?
C60 S3 C61 C62 -170.1(4) . . . . ?
C60 C63 C64 C67 148.4(5) . . . . ?
C60 C63 C64 C65 -31.2(7) . . . . ?
C60 C59 C57 C55 -178.3(4) . . . . ?
C60 C59 C58 C56 177.9(4) . . . . ?
C24 N2 C23 C21 0.8(7) . . . . ?
C24 N2 B1 O1 16.1(5) . . . . ?
C24 N2 B1 O2 -96.5(4) . . . . ?
C24 N2 B1 C31 137.7(4) . . . . ?
C68 C69 C70 C72 42.9(7) . . . . ?
C68 C69 C70 C71 -136.2(5) . . . . ?
C68 C69 C66 C65 3.4(7) . . . . ?
C74 N4 C73 C72 1.9(7) . . . . ?
C74 N4 B3 O8 5.9(6) . . . . ?
C74 N4 B3 O7 -105.6(4) . . . . ?
C74 N4 B3 C82 129.9(4) . . . . ?
C33 C31 C32 C34 -1.5(6) . . . . ?
C33 C31 B1 O1 41.6(5) . . . . ?
C33 C31 B1 O2 163.8(4) . . . . ?
C33 C31 B1 N2 -75.8(4) . . . . ?
C61 S4 C63 C64 -174.7(3) . . . . ?
C61 S4 C63 C60 6.4(4) . . . . ?
C61 S3 C60 C63 -4.6(4) . . . . ?
C61 S3 C60 C59 179.0(3) . . . . ?
C71 C70 C72 C73 -1.1(7) . . . . ?
C22 C20 C19 C18 35.3(7) . . . . ?
C22 C20 C19 C17 -143.0(5) . . . . ?
C22 C20 C21 C23 1.1(7) . . . . ?
C84 C85 C86 C83 -3.0(7) . . . . ?
C84 C85 B4 O10 60.3(5) . . . . ?
C84 C85 B4 O9 -176.7(4) . . . . ?
C84 C85 B4 N1 -58.6(5) . . . 1_364 ?
C12 S2 C62 S1 16.8(3) 2_657 . . 2_657 ?
C12 S2 C62 C61 -164.5(4) 2_657 . . . ?
C12 C11 C10 C8 178.0(5) . . . . ?
C12 C11 C9 C7 -177.5(5) . . . . ?
C62 S1 C13 C14 173.7(3) 2_657 . . . ?
C62 S1 C13 C12 -9.8(4) 2_657 . . . ?
C4 C5 C6 C8 49.1(7) . . . . ?
C4 C5 C6 C7 -129.1(5) . . . . ?
C4 C5 C1 C2 0.5(8) . . . . ?
C15 C14 C13 S1 -46.9(5) . . . . ?
C15 C14 C13 C12 137.0(5) . . . . ?
C15 C14 C16 C18 -4.1(7) . . . . ?
C65 C64 C67 C68 3.5(6) . . . . ?
C56 C54 C55 C57 -2.6(7) . . . . ?
C83 C82 C81 C84 -1.5(6) . . . . ?
C83 C82 B3 O8 52.6(5) . . . . ?
C83 C82 B3 O7 176.1(4) . . . . ?
C83 C82 B3 N4 -64.5(5) . . . . ?
C18 C19 C17 C15 1.0(7) . . . . ?
C58 C59 C57 C55 -4.3(7) . . . . ?
C58 C59 C60 S3 -44.6(5) . . . . ?
C58 C59 C60 C63 139.5(5) . . . . ?
C17 C19 C18 C16 -0.6(7) . . . . ?
C86 C85 C84 C81 2.7(7) . . . . ?
C86 C85 B4 O10 -118.0(5) . . . . ?
C86 C85 B4 O9 5.0(6) . . . . ?
C86 C85 B4 N1 123.1(4) . . . 1_364 ?
C2 N1 C3 C4 -3.2(7) . . . . ?
C8 C6 C7 C9 -2.7(8) . . . . ?
C1 C5 C6 C8 -132.3(5) . . . . ?
C1 C5 C6 C7 49.5(7) . . . . ?
C1 C5 C4 C3 -2.6(8) . . . . ?
C27 C25 C26 O1 179.9(3) . . . . ?
C27 C25 C26 C28 0.9(6) . . . . ?
C27 C29 C30 C28 0.5(9) . . . . ?
B3 O8 C76 C75 -2.1(4) . . . . ?
B3 O8 C76 C78 177.6(3) . . . . ?
B3 O7 C75 C76 3.4(4) . . . . ?
B3 O7 C75 C77 -180.0(3) . . . . ?
B3 N4 C73 C72 -175.0(4) . . . . ?
B3 N4 C74 C71 177.3(5) . . . . ?
B3 C82 C81 C84 174.2(4) . . . . ?
B3 C82 C83 C86 -174.4(4) . . . . ?
C10 C11 C12 S2 147.2(4) . . . 2_657 ?
C10 C11 C12 C13 -31.9(8) . . . . ?
C10 C11 C9 C7 4.0(8) . . . . ?
B2 O6 C43 C44 -8.2(16) . . . . ?
B2 O6 C43 C45 177.5(10) . . . . ?
B2 O5 C44 C43 2.6(12) . . . . ?
B2 O5 C44 C46 -179.1(10) . . . . ?
B2 N3 C50 C52 174.2(4) . . . . ?
B2 N3 C49 C51 -174.8(4) . . . . ?
B2 C36 C34 C32 -172.5(4) . . . . ?
B2 C36 C35 C33 172.5(4) . . . . ?
B2 O4 C37 C38 -3.4(15) . . . . ?
B2 O4 C37 C39 175.0(10) . . . . ?
B2 O3 C38 C37 7.8(12) . . . . ?
B2 O3 C38 C40 -173.9(10) . . . . ?
C16 C14 C13 S1 126.2(4) . . . . ?
C16 C14 C13 C12 -49.8(7) . . . . ?
C16 C14 C15 C17 4.7(7) . . . . ?
B1 O1 C26 C25 -2.5(4) . . . . ?
B1 O1 C26 C28 176.5(4) . . . . ?
B1 O2 C25 C26 7.4(4) . . . . ?
B1 O2 C25 C27 -175.9(4) . . . . ?
B1 N2 C23 C21 -172.3(4) . . . . ?
B1 N2 C24 C22 172.3(4) . . . . ?
B1 C31 C32 C34 174.1(4) . . . . ?
B1 C31 C33 C35 -174.1(4) . . . . ?
C7 C6 C8 C10 3.2(8) . . . . ?
B4 O10 C88 C87 -7.6(4) . . . . ?
B4 O10 C88 C89 171.9(4) . . . . ?
B4 O9 C87 C88 8.0(5) . . . . ?
B4 O9 C87 C92 -172.9(5) . . . . ?
B4 N1 C3 C4 177.0(4) 1_746 . . . ?
B4 N1 C2 C1 -179.1(5) 1_746 . . . ?
B4 C85 C84 C81 -175.7(4) . . . . ?
B4 C85 C86 C83 175.4(4) . . . . ?
C9 C11 C12 S2 -31.2(6) . . . 2_657 ?
C9 C11 C12 C13 149.6(5) . . . . ?
C9 C11 C10 C8 -3.5(8) . . . . ?
C89 C88 C87 O9 -179.9(4) . . . . ?
C89 C88 C87 C92 1.0(7) . . . . ?
C92 C91 C90 C89 1.5(13) . . . . ?
O4 B2 O3 C38 -9.3(14) . . . . ?
O4 C37 C38 O3 -3.1(13) . . . . ?
O4 C37 C38 C40 178.5(13) . . . . ?
O4 C37 C39 C41 -178.3(14) . . . . ?
O3 B2 O4 C37 7.7(16) . . . . ?
O3 C38 C40 C42 -178.1(12) . . . . ?
C37 C38 C40 C42 0.0 . . . . ?
C38 C37 C39 C41 0.0 . . . . ?
C38 C40 C42 C41 0.0 . . . . ?
C40 C42 C41 C39 0.0 . . . . ?
C42 C41 C39 C37 0.0 . . . . ?
C39 C37 C38 O3 178.5(10) . . . . ?
C39 C37 C38 C40 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 422 electrons were 
found in a volume of 2218Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C7H8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
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 0.016 -0.244 0.191 2218.3 422.4 '8 toluene'

_olex2_submission_special_instructions 'No special instructions were received'
