# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mjl18249_0m
_database_code_depnum_ccdc_archive 'CCDC 1850551'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H21 N3 S'
_chemical_formula_sum            'C32 H21 N3 S'
_chemical_formula_weight         479.58
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1337(14)
_cell_length_b                   12.1832(17)
_cell_length_c                   39.958(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.845(7)
_cell_angle_gamma                90
_cell_volume                     4915.6(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.30
_cell_measurement_theta_min      3.301
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1786 before and 0.1101 after correction. The Ratio of minimum to maximum transmission is 0.5610. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47572
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.679
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6013
_reflns_number_total             9193
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1409P)²+2.0194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C2A(H2A), C3A(H3A),
 C5A(H5A), C6A(H6A), C11A(H11A), C12A(H12A), C16A(H16A), C17A(H17A), C18A(H18A),
  C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.12312(10) 0.02055(8) 0.30195(2) 0.0565(3) Uani 1 1 d . . . . .
N1 N -0.3343(2) 0.3698(2) 0.41549(6) 0.0349(6) Uani 1 1 d . . . . .
N2 N 0.0324(3) 0.1120(2) 0.31778(7) 0.0417(7) Uani 1 1 d . . . . .
N3 N 0.1872(3) 0.0895(2) 0.27293(7) 0.0489(8) Uani 1 1 d . . . . .
C1 C -0.2618(3) 0.3561(2) 0.38689(7) 0.0313(7) Uani 1 1 d . . . . .
C2 C -0.2659(3) 0.2573(2) 0.36923(7) 0.0330(7) Uani 1 1 d . . . . .
H2 H -0.322074 0.199840 0.375586 0.040 Uiso 1 1 calc R . . . .
C3 C -0.1892(3) 0.2417(3) 0.34254(7) 0.0337(7) Uani 1 1 d . . . . .
H3 H -0.193437 0.173447 0.330980 0.040 Uiso 1 1 calc R . . . .
C4 C -0.1058(3) 0.3239(2) 0.33226(7) 0.0321(7) Uani 1 1 d . . . . .
C5 C -0.1060(3) 0.4238(3) 0.34931(7) 0.0349(7) Uani 1 1 d . . . . .
H5 H -0.052909 0.482260 0.342264 0.042 Uiso 1 1 calc R . . . .
C6 C -0.1813(3) 0.4402(3) 0.37615(7) 0.0342(7) Uani 1 1 d . . . . .
H6 H -0.178291 0.508944 0.387381 0.041 Uiso 1 1 calc R . . . .
C7 C -0.0153(3) 0.3080(2) 0.30534(7) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.0464(3) 0.2048(2) 0.29997(7) 0.0329(7) Uani 1 1 d . . . . .
C9 C 0.1375(3) 0.1912(3) 0.27434(7) 0.0356(7) Uani 1 1 d . . . . .
C10 C 0.1672(3) 0.2816(3) 0.25344(8) 0.0386(8) Uani 1 1 d . . . . .
C11 C 0.1079(3) 0.3797(3) 0.25946(8) 0.0448(8) Uani 1 1 d . . . . .
H11 H 0.127108 0.441462 0.246202 0.054 Uiso 1 1 calc R . . . .
C12 C 0.0188(3) 0.3927(3) 0.28479(8) 0.0417(8) Uani 1 1 d . . . . .
H12 H -0.019024 0.463000 0.287726 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2494(3) 0.2665(3) 0.22596(8) 0.0440(8) Uani 1 1 d . . . . .
C14 C 0.3105(3) 0.2568(3) 0.20214(8) 0.0421(8) Uani 1 1 d . . . . .
C15 C 0.3773(3) 0.2517(3) 0.17162(8) 0.0410(8) Uani 1 1 d . . . . .
C16 C 0.5091(4) 0.2190(3) 0.17165(9) 0.0503(9) Uani 1 1 d . . . . .
H16 H 0.557030 0.197475 0.192057 0.060 Uiso 1 1 calc R . . . .
C17 C 0.5704(4) 0.2178(3) 0.14175(11) 0.0627(12) Uani 1 1 d . . . . .
H17 H 0.660583 0.196378 0.141826 0.075 Uiso 1 1 calc R . . . .
C18 C 0.5005(5) 0.2478(4) 0.11202(11) 0.0726(14) Uani 1 1 d . . . . .
H18 H 0.542433 0.246243 0.091638 0.087 Uiso 1 1 calc R . . . .
C19 C 0.3718(6) 0.2794(4) 0.11180(10) 0.0722(13) Uani 1 1 d . . . . .
H19 H 0.324281 0.299640 0.091217 0.087 Uiso 1 1 calc R . . . .
C20 C 0.3094(4) 0.2824(3) 0.14131(9) 0.0564(10) Uani 1 1 d . . . . .
H20 H 0.219776 0.305516 0.140874 0.068 Uiso 1 1 calc R . . . .
C21 C -0.3493(3) 0.2793(2) 0.43773(7) 0.0317(7) Uani 1 1 d . . . . .
C22 C -0.4698(3) 0.2603(3) 0.45099(8) 0.0385(7) Uani 1 1 d . . . . .
H22 H -0.543124 0.306872 0.444931 0.046 Uiso 1 1 calc R . . . .
C23 C -0.4834(3) 0.1743(3) 0.47290(8) 0.0465(9) Uani 1 1 d . . . . .
H23 H -0.566227 0.161531 0.481718 0.056 Uiso 1 1 calc R . . . .
C24 C -0.3769(4) 0.1065(3) 0.48205(9) 0.0486(9) Uani 1 1 d . . . . .
H24 H -0.385871 0.048243 0.497517 0.058 Uiso 1 1 calc R . . . .
C25 C -0.2577(3) 0.1237(3) 0.46866(9) 0.0465(8) Uani 1 1 d . . . . .
H25 H -0.185249 0.075918 0.474486 0.056 Uiso 1 1 calc R . . . .
C26 C -0.2425(3) 0.2100(3) 0.44679(8) 0.0378(7) Uani 1 1 d . . . . .
H26 H -0.159542 0.222082 0.437962 0.045 Uiso 1 1 calc R . . . .
C27 C -0.3740(3) 0.4757(2) 0.42517(7) 0.0316(7) Uani 1 1 d . . . . .
C28 C -0.4212(3) 0.5523(3) 0.40111(8) 0.0381(7) Uani 1 1 d . . . . .
H28 H -0.431283 0.531560 0.378112 0.046 Uiso 1 1 calc R . . . .
C29 C -0.4535(4) 0.6572(3) 0.41008(10) 0.0505(9) Uani 1 1 d . . . . .
H29 H -0.482348 0.708806 0.393194 0.061 Uiso 1 1 calc R . . . .
C30 C -0.4442(4) 0.6886(3) 0.44382(10) 0.0536(10) Uani 1 1 d . . . . .
H30 H -0.465599 0.761333 0.450017 0.064 Uiso 1 1 calc R . . . .
C31 C -0.4033(3) 0.6120(3) 0.46803(9) 0.0455(8) Uani 1 1 d . . . . .
H31 H -0.400459 0.631347 0.491109 0.055 Uiso 1 1 calc R . . . .
C32 C -0.3665(3) 0.5072(3) 0.45898(8) 0.0375(7) Uani 1 1 d . . . . .
H32 H -0.335893 0.456304 0.475888 0.045 Uiso 1 1 calc R . . . .
S1A S 0.61265(10) 0.71523(7) 0.29931(2) 0.0522(3) Uani 1 1 d . . . . .
N1A N 0.1706(3) 0.3682(2) 0.41630(6) 0.0367(6) Uani 1 1 d . . . . .
N2A N 0.5244(3) 0.6225(2) 0.31559(6) 0.0402(6) Uani 1 1 d . . . . .
N3A N 0.6775(3) 0.6456(2) 0.27057(7) 0.0478(7) Uani 1 1 d . . . . .
C1A C 0.2409(3) 0.3799(2) 0.38721(7) 0.0323(7) Uani 1 1 d . . . . .
C2A C 0.3246(3) 0.2978(3) 0.37730(7) 0.0350(7) Uani 1 1 d . . . . .
H2A H 0.331849 0.230899 0.389536 0.042 Uiso 1 1 calc R . . . .
C3A C 0.3973(3) 0.3121(3) 0.34999(7) 0.0351(7) Uani 1 1 d . . . . .
H3A H 0.452205 0.253914 0.343520 0.042 Uiso 1 1 calc R . . . .
C4A C 0.3925(3) 0.4097(2) 0.33155(7) 0.0321(7) Uani 1 1 d . . . . .
C5A C 0.3060(3) 0.4912(3) 0.34101(7) 0.0342(7) Uani 1 1 d . . . . .
H5A H 0.298394 0.557808 0.328629 0.041 Uiso 1 1 calc R . . . .
C6A C 0.2309(3) 0.4765(3) 0.36822(7) 0.0334(7) Uani 1 1 d . . . . .
H6A H 0.172062 0.532790 0.373998 0.040 Uiso 1 1 calc R . . . .
C7A C 0.4823(3) 0.4254(3) 0.30446(7) 0.0333(7) Uani 1 1 d . . . . .
C8A C 0.5405(3) 0.5295(3) 0.29820(7) 0.0322(7) Uani 1 1 d . . . . .
C9A C 0.6310(3) 0.5432(3) 0.27270(7) 0.0348(7) Uani 1 1 d . . . . .
C10A C 0.6630(3) 0.4521(3) 0.25205(8) 0.0386(7) Uani 1 1 d . . . . .
C11A C 0.6074(4) 0.3534(3) 0.25920(8) 0.0468(9) Uani 1 1 d . . . . .
H11A H 0.628582 0.290976 0.246456 0.056 Uiso 1 1 calc R . . . .
C12A C 0.5201(3) 0.3400(3) 0.28460(8) 0.0420(8) Uani 1 1 d . . . . .
H12A H 0.485694 0.268860 0.288225 0.050 Uiso 1 1 calc R . . . .
C13A C 0.7440(3) 0.4667(3) 0.22448(8) 0.0448(8) Uani 1 1 d . . . . .
C14A C 0.8036(3) 0.4766(3) 0.20011(8) 0.0445(8) Uani 1 1 d . . . . .
C15A C 0.8676(4) 0.4818(3) 0.16910(9) 0.0443(9) Uani 1 1 d . . . . .
C16A C 0.7971(5) 0.4550(3) 0.13906(10) 0.0608(11) Uani 1 1 d . . . . .
H16A H 0.706780 0.433784 0.138842 0.073 Uiso 1 1 calc R . . . .
C17A C 0.8576(6) 0.4589(4) 0.10937(11) 0.0757(14) Uani 1 1 d . . . . .
H17A H 0.808449 0.440287 0.088865 0.091 Uiso 1 1 calc R . . . .
C18A C 0.9871(6) 0.4893(4) 0.10910(12) 0.0770(15) Uani 1 1 d . . . . .
H18A H 1.027469 0.492074 0.088506 0.092 Uiso 1 1 calc R . . . .
C19A C 1.0589(5) 0.5158(3) 0.13865(12) 0.0693(13) Uani 1 1 d . . . . .
H19A H 1.149201 0.536453 0.138429 0.083 Uiso 1 1 calc R . . . .
C20A C 1.0006(4) 0.5129(3) 0.16890(10) 0.0557(10) Uani 1 1 d . . . . .
H20A H 1.050609 0.531755 0.189273 0.067 Uiso 1 1 calc R . . . .
C21A C 0.1373(3) 0.2630(3) 0.42789(7) 0.0335(7) Uani 1 1 d . . . . .
C22A C 0.1512(3) 0.2383(3) 0.46224(8) 0.0421(8) Uani 1 1 d . . . . .
H22A H 0.179517 0.293601 0.477996 0.050 Uiso 1 1 calc R . . . .
C23A C 0.1239(4) 0.1338(3) 0.47341(10) 0.0567(11) Uani 1 1 d . . . . .
H23A H 0.133589 0.118081 0.496774 0.068 Uiso 1 1 calc R . . . .
C24A C 0.0827(4) 0.0520(3) 0.45088(12) 0.0650(12) Uani 1 1 d . . . . .
H24A H 0.065798 -0.020099 0.458531 0.078 Uiso 1 1 calc R . . . .
C25A C 0.0664(4) 0.0771(3) 0.41693(11) 0.0607(11) Uani 1 1 d . . . . .
H25A H 0.037569 0.021550 0.401296 0.073 Uiso 1 1 calc R . . . .
C26A C 0.0914(3) 0.1816(3) 0.40541(9) 0.0432(8) Uani 1 1 d . . . . .
H26A H 0.077201 0.197747 0.382126 0.052 Uiso 1 1 calc R . . . .
C27A C 0.1450(3) 0.4630(2) 0.43620(7) 0.0328(7) Uani 1 1 d . . . . .
C28A C 0.2452(3) 0.5385(3) 0.44493(8) 0.0388(8) Uani 1 1 d . . . . .
H28A H 0.331455 0.527374 0.437900 0.047 Uiso 1 1 calc R . . . .
C29A C 0.2189(3) 0.6303(3) 0.46393(8) 0.0435(8) Uani 1 1 d . . . . .
H29A H 0.287386 0.681552 0.469973 0.052 Uiso 1 1 calc R . . . .
C30A C 0.0929(3) 0.6473(3) 0.47412(8) 0.0440(8) Uani 1 1 d . . . . .
H30A H 0.074778 0.710395 0.486936 0.053 Uiso 1 1 calc R . . . .
C31A C -0.0056(3) 0.5722(3) 0.46552(8) 0.0458(9) Uani 1 1 d . . . . .
H31A H -0.091844 0.583676 0.472508 0.055 Uiso 1 1 calc R . . . .
C32A C 0.0196(3) 0.4800(3) 0.44681(7) 0.0378(7) Uani 1 1 d . . . . .
H32A H -0.048951 0.428305 0.441226 0.045 Uiso 1 1 calc R . . . .


_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 N2 1.608(3) . ?
S1 N3 1.612(3) . ?
N1 C1 1.420(3) . ?
N1 C21 1.432(4) . ?
N1 C27 1.415(4) . ?
N2 C8 1.349(4) . ?
N3 C9 1.339(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.400(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 C5 1.395(4) . ?
C4 C7 1.484(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.429(4) . ?
C7 C12 1.381(4) . ?
C8 C9 1.445(4) . ?
C9 C10 1.430(4) . ?
C10 C11 1.368(5) . ?
C10 C13 1.445(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.184(4) . ?
C14 C15 1.445(4) . ?
C15 C16 1.394(5) . ?
C15 C20 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 C32 1.400(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9500 . ?
S1A N2A 1.612(3) . ?
S1A N3A 1.612(3) . ?
N1A C1A 1.421(3) . ?
N1A C21A 1.414(4) . ?
N1A C27A 1.439(4) . ?
N2A C8A 1.346(4) . ?
N3A C9A 1.339(4) . ?
C1A C2A 1.391(4) . ?
C1A C6A 1.399(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.378(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.398(4) . ?
C4A C5A 1.398(4) . ?
C4A C7A 1.484(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.430(4) . ?
C7A C12A 1.382(4) . ?
C8A C9A 1.437(4) . ?
C9A C10A 1.437(4) . ?
C10A C11A 1.368(5) . ?
C10A C13A 1.439(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.411(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.195(4) . ?
C14A C15A 1.448(4) . ?
C15A C16A 1.383(5) . ?
C15A C20A 1.401(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.382(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.364(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.372(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.390(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.401(4) . ?
C21A C26A 1.391(4) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.384(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.384(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.387(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.385(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.392(4) . ?
C27A C32A 1.389(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.390(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.388(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.376(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.385(4) . ?
C32A H32A 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
N2 S1 N3 101.53(14) . . ?
C1 N1 C21 119.9(2) . . ?
C27 N1 C1 120.4(2) . . ?
C27 N1 C21 119.0(2) . . ?
C8 N2 S1 106.5(2) . . ?
C9 N3 S1 106.1(2) . . ?
C2 C1 N1 120.9(3) . . ?
C2 C1 C6 118.0(3) . . ?
C6 C1 N1 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C7 123.1(3) . . ?
C5 C4 C7 119.6(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C4 121.9(3) . . ?
C12 C7 C4 122.3(3) . . ?
C12 C7 C8 115.7(3) . . ?
N2 C8 C7 126.2(3) . . ?
N2 C8 C9 112.3(3) . . ?
C7 C8 C9 121.4(3) . . ?
N3 C9 C8 113.6(3) . . ?
N3 C9 C10 126.1(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C13 120.6(3) . . ?
C11 C10 C9 117.0(3) . . ?
C11 C10 C13 122.3(3) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(3) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C11 123.1(3) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C10 175.9(4) . . ?
C13 C14 C15 175.0(4) . . ?
C16 C15 C14 121.9(3) . . ?
C20 C15 C14 119.4(3) . . ?
C20 C15 C16 118.7(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 N1 120.5(3) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 N1 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 N1 120.7(3) . . ?
C28 C27 C32 117.9(3) . . ?
C32 C27 N1 121.4(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
N3A S1A N2A 101.08(14) . . ?
C1A N1A C27A 119.9(2) . . ?
C21A N1A C1A 120.6(2) . . ?
C21A N1A C27A 119.2(2) . . ?
C8A N2A S1A 106.6(2) . . ?
C9A N3A S1A 106.2(2) . . ?
C2A C1A N1A 121.4(3) . . ?
C2A C1A C6A 117.9(3) . . ?
C6A C1A N1A 120.6(3) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A C1A 121.0(3) . . ?
C3A C2A H2A 119.5 . . ?
C2A C3A H3A 119.1 . . ?
C2A C3A C4A 121.9(3) . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C5A 117.2(3) . . ?
C3A C4A C7A 119.9(3) . . ?
C5A C4A C7A 122.9(3) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A C4A 121.1(3) . . ?
C6A C5A H5A 119.4 . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A C1A 120.9(3) . . ?
C5A C6A H6A 119.6 . . ?
C8A C7A C4A 122.0(3) . . ?
C12A C7A C4A 122.6(3) . . ?
C12A C7A C8A 115.4(3) . . ?
N2A C8A C7A 125.9(3) . . ?
N2A C8A C9A 112.4(3) . . ?
C7A C8A C9A 121.6(3) . . ?
N3A C9A C8A 113.7(3) . . ?
N3A C9A C10A 125.9(3) . . ?
C10A C9A C8A 120.4(3) . . ?
C9A C10A C13A 121.0(3) . . ?
C11A C10A C9A 116.2(3) . . ?
C11A C10A C13A 122.7(3) . . ?
C10A C11A H11A 118.4 . . ?
C10A C11A C12A 123.1(3) . . ?
C12A C11A H11A 118.4 . . ?
C7A C12A C11A 123.2(3) . . ?
C7A C12A H12A 118.4 . . ?
C11A C12A H12A 118.4 . . ?
C14A C13A C10A 175.3(4) . . ?
C13A C14A C15A 174.9(4) . . ?
C16A C15A C14A 119.7(3) . . ?
C16A C15A C20A 119.1(3) . . ?
C20A C15A C14A 121.2(3) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1(4) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A C16A 120.9(5) . . ?
C18A C17A H17A 119.5 . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.8(4) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(4) . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A H20A 120.3 . . ?
C19A C20A C15A 119.4(4) . . ?
C19A C20A H20A 120.3 . . ?
C22A C21A N1A 120.6(3) . . ?
C26A C21A N1A 120.7(3) . . ?
C26A C21A C22A 118.7(3) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.5(4) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A C22A 120.7(4) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.6 . . ?
C23A C24A C25A 118.8(4) . . ?
C25A C24A H24A 120.6 . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A C24A 121.2(4) . . ?
C26A C25A H25A 119.4 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A C21A 120.1(3) . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A N1A 120.5(3) . . ?
C32A C27A N1A 120.0(3) . . ?
C32A C27A C28A 119.5(3) . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.9(3) . . ?
C29A C28A H28A 120.1 . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A C28A 120.3(3) . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A C29A 119.5(3) . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.7(3) . . ?
C32A C31A H31A 119.6 . . ?
C27A C32A H32A 120.0 . . ?
C31A C32A C27A 120.0(3) . . ?
C31A C32A H32A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20170531_pzx_4_6213
_database_code_depnum_ccdc_archive 'CCDC 1850553'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 N4 S'
_chemical_formula_sum            'C31 H20 N4 S'
_chemical_formula_weight         480.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2421(5)
_cell_length_b                   25.8803(15)
_cell_length_c                   10.1049(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.171(6)
_cell_angle_gamma                90
_cell_volume                     2386.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    119.9
_cell_measurement_theta_max      29.3581
_cell_measurement_theta_min      2.8786
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9528
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.884
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   41.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   42.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00  -14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  126.0000  155.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0178323000
_diffrn_orient_matrix_UB_12      0.0122588000
_diffrn_orient_matrix_UB_13      0.0581497000
_diffrn_orient_matrix_UB_21      0.0145983000
_diffrn_orient_matrix_UB_22      0.0244355000
_diffrn_orient_matrix_UB_23      -0.0266270000
_diffrn_orient_matrix_UB_31      -0.0742616000
_diffrn_orient_matrix_UB_32      0.0018791000
_diffrn_orient_matrix_UB_33      -0.0310609000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3327
_reflns_number_total             4348
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.031
_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)+(0.0526P)²+0.7123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.78574(6) 0.04939(2) 0.38420(6) 0.03000(18) Uani 1 1 d . . . . .
N1 N 0.78541(17) -0.00047(7) 0.47938(18) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.63771(18) 0.04084(7) 0.27889(18) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.0382(3) 0.08941(12) -0.2945(2) 0.0580(7) Uani 1 1 d . . . . .
N4 N 0.93421(17) -0.19527(7) 0.90681(18) 0.0264(4) Uani 1 1 d . . . . .
C1 C 0.6628(2) -0.02742(8) 0.4310(2) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.5790(2) -0.00318(8) 0.3162(2) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.4442(2) -0.02574(9) 0.2527(2) 0.0254(5) Uani 1 1 d . . . . .
C4 C 0.4021(2) -0.07092(9) 0.3070(2) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.313144 -0.086824 0.267181 0.035 Uiso 1 1 calc R . . . .
C5 C 0.4864(2) -0.09473(9) 0.4202(2) 0.0269(5) Uani 1 1 d . . . . .
H5 H 0.451352 -0.126009 0.452761 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6167(2) -0.07465(8) 0.4852(2) 0.0217(5) Uani 1 1 d . . . . .
C7 C 0.3601(2) -0.00185(9) 0.1385(2) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.2908(2) 0.01909(9) 0.0430(2) 0.0311(5) Uani 1 1 d . . . . .
C9 C 0.2069(2) 0.04365(9) -0.0708(2) 0.0298(5) Uani 1 1 d . . . . .
C10 C 0.0805(2) 0.02061(11) -0.1385(2) 0.0368(6) Uani 1 1 d . . . . .
H10 H 0.048789 -0.011718 -0.108973 0.044 Uiso 1 1 calc R . . . .
C11 C 0.0021(3) 0.04447(13) -0.2472(3) 0.0476(7) Uani 1 1 d . . . . .
H11 H -0.083645 0.027752 -0.291587 0.057 Uiso 1 1 calc R . . . .
C12 C 0.1591(4) 0.11209(12) -0.2305(3) 0.0551(8) Uani 1 1 d . . . . .
H12 H 0.186843 0.144448 -0.263138 0.066 Uiso 1 1 calc R . . . .
C13 C 0.2474(3) 0.09101(10) -0.1183(3) 0.0416(6) Uani 1 1 d . . . . .
H13 H 0.332631 0.108553 -0.075835 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7027(2) -0.10109(8) 0.6009(2) 0.0225(5) Uani 1 1 d . . . . .
C15 C 0.8548(2) -0.10439(9) 0.6180(2) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.906200 -0.086002 0.558672 0.030 Uiso 1 1 calc R . . . .
C16 C 0.9328(2) -0.13382(9) 0.7193(2) 0.0258(5) Uani 1 1 d . . . . .
H16 H 1.036581 -0.135592 0.727856 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8611(2) -0.16091(8) 0.8090(2) 0.0234(5) Uani 1 1 d . . . . .
C18 C 0.7092(2) -0.15506(9) 0.7973(2) 0.0271(5) Uani 1 1 d . . . . .
H18 H 0.658560 -0.170961 0.861169 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6320(2) -0.12654(8) 0.6943(2) 0.0261(5) Uani 1 1 d . . . . .
H19 H 0.528406 -0.124162 0.686737 0.031 Uiso 1 1 calc R . . . .
C20 C 1.0900(2) -0.19694(9) 0.9398(2) 0.0254(5) Uani 1 1 d . . . . .
C21 C 1.1701(2) -0.15161(10) 0.9690(2) 0.0335(6) Uani 1 1 d . . . . .
H21 H 1.120854 -0.119399 0.969140 0.040 Uiso 1 1 calc R . . . .
C22 C 1.3224(2) -0.15357(11) 0.9980(2) 0.0418(7) Uani 1 1 d . . . . .
H22 H 1.377039 -0.122535 1.015317 0.050 Uiso 1 1 calc R . . . .
C23 C 1.3946(2) -0.20049(11) 1.0016(2) 0.0410(7) Uani 1 1 d . . . . .
H23 H 1.498517 -0.201702 1.022204 0.049 Uiso 1 1 calc R . . . .
C24 C 1.3155(2) -0.24546(11) 0.9753(2) 0.0373(6) Uani 1 1 d . . . . .
H24 H 1.364920 -0.277730 0.978697 0.045 Uiso 1 1 calc R . . . .
C25 C 1.1637(2) -0.24381(9) 0.9438(2) 0.0300(5) Uani 1 1 d . . . . .
H25 H 1.109980 -0.274946 0.924844 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8527(2) -0.23957(8) 0.9376(2) 0.0244(5) Uani 1 1 d . . . . .
C27 C 0.8483(2) -0.25241(9) 1.0700(2) 0.0283(5) Uani 1 1 d . . . . .
H27 H 0.904166 -0.233285 1.140586 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7616(2) -0.29349(9) 1.0988(2) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.758963 -0.302679 1.189374 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6791(2) -0.32110(9) 0.9961(2) 0.0301(5) Uani 1 1 d . . . . .
H29 H 0.617097 -0.348316 1.016157 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6871(2) -0.30895(9) 0.8643(2) 0.0294(5) Uani 1 1 d . . . . .
H30 H 0.632517 -0.328421 0.793711 0.035 Uiso 1 1 calc R . . . .
C31 C 0.7743(2) -0.26857(9) 0.8351(2) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.780572 -0.260617 0.744443 0.032 Uiso 1 1 calc R . . . .


_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 N1 1.6098(18) . ?
S1 N2 1.6090(18) . ?
N1 C1 1.354(3) . ?
N2 C2 1.341(3) . ?
N3 C11 1.320(4) . ?
N3 C12 1.335(4) . ?
N4 C17 1.418(3) . ?
N4 C20 1.426(3) . ?
N4 C26 1.433(3) . ?
C1 C2 1.433(3) . ?
C1 C6 1.432(3) . ?
C2 C3 1.431(3) . ?
C3 C4 1.374(3) . ?
C3 C7 1.426(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C6 C14 1.473(3) . ?
C7 C8 1.200(3) . ?
C8 C9 1.429(3) . ?
C9 C10 1.390(3) . ?
C9 C13 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.398(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 C18 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 C31 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 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
N2 S1 N1 101.68(9) . . ?
C1 N1 S1 106.17(14) . . ?
C2 N2 S1 105.69(14) . . ?
C11 N3 C12 116.9(2) . . ?
C17 N4 C20 122.21(17) . . ?
C17 N4 C26 116.40(16) . . ?
C20 N4 C26 118.11(17) . . ?
N1 C1 C2 112.34(18) . . ?
N1 C1 C6 125.78(18) . . ?
C6 C1 C2 121.88(17) . . ?
N2 C2 C1 114.12(18) . . ?
N2 C2 C3 125.64(19) . . ?
C3 C2 C1 120.23(19) . . ?
C4 C3 C2 116.74(19) . . ?
C4 C3 C7 122.67(19) . . ?
C7 C3 C2 120.6(2) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.54(19) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.1(2) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C14 122.98(17) . . ?
C5 C6 C1 115.47(18) . . ?
C5 C6 C14 121.53(19) . . ?
C8 C7 C3 178.8(2) . . ?
C7 C8 C9 179.4(3) . . ?
C10 C9 C8 120.7(2) . . ?
C13 C9 C8 121.9(2) . . ?
C13 C9 C10 117.4(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
N3 C11 C10 123.9(3) . . ?
N3 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C13 123.8(3) . . ?
C13 C12 H12 118.1 . . ?
C9 C13 C12 118.0(3) . . ?
C9 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C6 122.25(18) . . ?
C15 C14 C19 117.37(19) . . ?
C19 C14 C6 120.28(17) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.56(19) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.80(18) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 N4 123.07(17) . . ?
C16 C17 C18 117.73(19) . . ?
C18 C17 N4 119.15(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.39(18) . . ?
C18 C19 H19 119.3 . . ?
C21 C20 N4 120.4(2) . . ?
C25 C20 N4 120.4(2) . . ?
C25 C20 C21 119.18(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 N4 119.92(19) . . ?
C27 C26 C31 119.9(2) . . ?
C31 C26 N4 120.11(19) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_171019_pzx_4_6237
_database_code_depnum_ccdc_archive 'CCDC 1850552'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 N3 O S'
_chemical_formula_sum            'C33 H23 N3 O S'
_chemical_formula_weight         509.60
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3757(5)
_cell_length_b                   9.5330(6)
_cell_length_c                   28.1021(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2511.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3422
_cell_measurement_theta_min      3.0413
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246  -77.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   38.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371  -38.0000  150.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0277242000
_diffrn_orient_matrix_UB_12      -0.0189803000
_diffrn_orient_matrix_UB_13      0.0225865000
_diffrn_orient_matrix_UB_21      0.0682744000
_diffrn_orient_matrix_UB_22      0.0248009000
_diffrn_orient_matrix_UB_23      -0.0069102000
_diffrn_orient_matrix_UB_31      -0.0173378000
_diffrn_orient_matrix_UB_32      0.0674748000
_diffrn_orient_matrix_UB_33      0.0088994000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4005
_reflns_number_total             4606
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.036
_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)+(0.0426P)²+0.4016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C28(H28), C29(H29), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.09137(8) 0.24386(8) 0.38380(3) 0.0309(2) Uani 1 1 d . . . . .
O1 O 0.3709(2) -0.5313(2) 0.58102(8) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.1956(3) 0.1747(3) 0.42313(9) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.1681(3) 0.3930(3) 0.37537(9) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.3676(3) 1.0145(3) 0.30018(9) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.2983(3) 0.2693(3) 0.43111(10) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.2837(3) 0.3949(3) 0.40407(10) 0.0206(6) Uani 1 1 d . . . . .
C3 C 0.3833(3) 0.5082(3) 0.40852(10) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.4910(3) 0.4869(3) 0.44114(11) 0.0261(7) Uani 1 1 d . . . . .
H4 H 0.559356 0.559363 0.445440 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5054(3) 0.3641(3) 0.46843(11) 0.0277(7) Uani 1 1 d . . . . .
H5 H 0.582048 0.357499 0.490413 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4125(3) 0.2532(3) 0.46446(10) 0.0242(6) Uani 1 1 d . . . . .
C7 C 0.3729(3) 0.6385(3) 0.38043(10) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.3271(3) 0.6390(3) 0.33314(11) 0.0219(7) Uani 1 1 d . . . . .
H8 H 0.297046 0.553640 0.318871 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3246(3) 0.7617(3) 0.30656(11) 0.0237(7) Uani 1 1 d . . . . .
H9 H 0.294994 0.758904 0.274240 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3647(3) 0.8880(3) 0.32666(11) 0.0234(7) Uani 1 1 d . . . . .
C11 C 0.4070(3) 0.8895(3) 0.37425(10) 0.0253(7) Uani 1 1 d . . . . .
H11 H 0.431822 0.975840 0.388971 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4130(3) 0.7666(3) 0.40012(10) 0.0247(7) Uani 1 1 d . . . . .
H12 H 0.445215 0.769531 0.432154 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2613(3) 1.0480(3) 0.26619(11) 0.0240(7) Uani 1 1 d . . . . .
C14 C 0.1236(3) 0.9953(3) 0.27028(11) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.098515 0.939200 0.296923 0.036 Uiso 1 1 calc R . . . .
C15 C 0.0225(3) 1.0246(4) 0.23547(12) 0.0352(8) Uani 1 1 d . . . . .
H15 H -0.070655 0.986163 0.238126 0.042 Uiso 1 1 calc R . . . .
C16 C 0.0557(4) 1.1086(4) 0.19725(13) 0.0367(8) Uani 1 1 d . . . . .
H16 H -0.014035 1.128021 0.173615 0.044 Uiso 1 1 calc R . . . .
C17 C 0.1908(4) 1.1642(3) 0.19350(12) 0.0341(8) Uani 1 1 d . . . . .
H17 H 0.213670 1.223635 0.167448 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2939(3) 1.1342(3) 0.22747(11) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.386980 1.172464 0.224376 0.033 Uiso 1 1 calc R . . . .
C19 C 0.4869(3) 1.1053(3) 0.30684(10) 0.0223(7) Uani 1 1 d . . . . .
C20 C 0.4665(3) 1.2470(3) 0.31468(10) 0.0260(7) Uani 1 1 d . . . . .
H20 H 0.372694 1.284801 0.314777 0.031 Uiso 1 1 calc R . . . .
C21 C 0.5821(4) 1.3338(3) 0.32238(10) 0.0305(8) Uani 1 1 d . . . . .
H21 H 0.567481 1.431298 0.327359 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7189(4) 1.2799(4) 0.32290(11) 0.0319(8) Uani 1 1 d . . . . .
H22 H 0.798095 1.339858 0.328469 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7399(3) 1.1385(4) 0.31528(11) 0.0312(8) Uani 1 1 d . . . . .
H23 H 0.833731 1.101001 0.315780 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6248(3) 1.0509(3) 0.30689(11) 0.0268(7) Uani 1 1 d . . . . .
H24 H 0.639803 0.953841 0.301168 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4223(3) 0.1255(3) 0.49140(11) 0.0265(7) Uani 1 1 d . . . . .
C26 C 0.4197(3) 0.0149(3) 0.51148(11) 0.0273(7) Uani 1 1 d . . . . .
C27 C 0.4059(3) -0.1229(3) 0.53138(10) 0.0237(7) Uani 1 1 d . . . . .
C28 C 0.5063(4) -0.1815(3) 0.56270(11) 0.0289(7) Uani 1 1 d . . . . .
H28 H 0.584835 -0.126755 0.573222 0.035 Uiso 1 1 calc R . . . .
C29 C 0.4917(4) -0.3172(3) 0.57821(11) 0.0284(7) Uani 1 1 d . . . . .
H29 H 0.561698 -0.356502 0.598687 0.034 Uiso 1 1 calc R . . . .
C30 C 0.3756(3) -0.3973(3) 0.56425(11) 0.0240(7) Uani 1 1 d . . . . .
C31 C 0.2729(3) -0.3401(3) 0.53418(11) 0.0262(7) Uani 1 1 d . . . . .
H31 H 0.192180 -0.393911 0.524967 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2894(3) -0.2045(3) 0.51790(11) 0.0258(7) Uani 1 1 d . . . . .
H32 H 0.219843 -0.166003 0.497074 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2522(3) -0.6162(3) 0.56726(12) 0.0317(8) Uani 1 1 d . . . . .
H33A H 0.243901 -0.616611 0.532501 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.164641 -0.578017 0.581207 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.266717 -0.712353 0.578655 0.048 Uiso 1 1 calc GR . . . .


_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 N1 1.616(3) . ?
S1 N2 1.611(3) . ?
O1 C30 1.361(3) . ?
O1 C33 1.430(4) . ?
N1 C1 1.339(4) . ?
N2 C2 1.351(4) . ?
N3 C10 1.418(4) . ?
N3 C13 1.417(4) . ?
N3 C19 1.426(4) . ?
C1 C2 1.424(4) . ?
C1 C6 1.431(4) . ?
C2 C3 1.434(4) . ?
C3 C4 1.378(4) . ?
C3 C7 1.475(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(4) . ?
C6 C25 1.437(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 C11 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C18 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 C24 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.196(4) . ?
C26 C27 1.433(4) . ?
C27 C28 1.404(4) . ?
C27 C32 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 C31 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N2 S1 N1 101.01(13) . . ?
C30 O1 C33 117.6(2) . . ?
C1 N1 S1 105.9(2) . . ?
C2 N2 S1 106.4(2) . . ?
C10 N3 C19 117.5(2) . . ?
C13 N3 C10 122.2(2) . . ?
C13 N3 C19 120.2(2) . . ?
N1 C1 C2 114.0(3) . . ?
N1 C1 C6 125.1(3) . . ?
C2 C1 C6 120.8(3) . . ?
N2 C2 C1 112.7(3) . . ?
N2 C2 C3 125.8(3) . . ?
C1 C2 C3 121.6(3) . . ?
C2 C3 C7 123.0(3) . . ?
C4 C3 C2 115.1(3) . . ?
C4 C3 C7 121.9(3) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.7(3) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C25 118.9(3) . . ?
C5 C6 C1 116.4(3) . . ?
C5 C6 C25 124.7(3) . . ?
C8 C7 C3 122.2(3) . . ?
C12 C7 C3 120.5(3) . . ?
C12 C7 C8 117.3(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 N3 122.1(3) . . ?
C9 C10 C11 118.6(3) . . ?
C11 C10 N3 119.3(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 N3 121.1(3) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 N3 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 N3 120.4(3) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 N3 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C6 173.9(3) . . ?
C25 C26 C27 173.5(3) . . ?
C28 C27 C26 123.3(3) . . ?
C32 C27 C26 118.4(3) . . ?
C32 C27 C28 118.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
O1 C30 C29 116.4(3) . . ?
O1 C30 C31 123.7(3) . . ?
C29 C30 C31 119.9(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_wmj18077
_database_code_depnum_ccdc_archive 'CCDC 1850554'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2019-01-27 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 B11 N3 S, C8 H20 N'
_chemical_formula_sum            'C35 H47 B11 N4 S'
_chemical_formula_weight         674.73
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   38.0550(16)
_cell_length_b                   8.6859(4)
_cell_length_c                   48.844(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16144.9(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.80
_cell_measurement_theta_min      3.74
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1919 before and 0.0929 after correction. The Ratio of minimum to maximum transmission is 0.7175. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            126298
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.986
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.765
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                22602
_reflns_number_total             26836
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.704
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 7865 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.419(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1841
_refine_ls_number_reflns         26836
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²+17.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42
 1.58 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(B1C) \\sim Ueq, Uanis(B1)
\\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C58(H58A,H58B), C52(H52A,H52B),
  C54(H54A,H54B), C56(H56A,H56B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C5A(H5AA), C6A(H6AA), C11A(H11B), C12A(H12A), C14A(H14A), C15A(H15A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C5B(H5B), C6B(H6B), C11B(H11D),
  C12B(H12B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B), C5C(H5C), C6C(H6C), C11C(H11F), C12C(H12C), C14C(H14C), C15C(H15C),
  C17C(H17C), C18C(H18C), C19C(H19C), C20C(H20C), C21C(H21C), C23C(H23C),
 C24C(H24C), C25C(H25C), C26C(H26C), C27C(H27C)
4.c Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C21)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C59(H59A,H59B,H59C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C)
4.e Boron cage BH refined with riding coordinates:
 C1(H1), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11A), C1A(H1A), B2A(H2A), B3A(H3A), B4A(H4A), B5A(H5AB),
 B6A(H6AB), B7A(H7A), B8A(H8A), B9A(H9A), B10A(H10A), B11A(H11C), C1B(H1B),
 B2B(H2B), B3B(H3B), B4B(H4B), B5B(H5BA), B6B(H6BA), B7B(H7B), B8B(H8B),
 B9B(H9B), B10B(H10B), B11B(H11E), C1C(H1C), B2C(H2C), B3C(H3C), B4C(H4C),
 B5C(H5CA), B6C(H6CA), B7C(H7C), B8C(H8C), B9C(H9C), B10C(H10C), B11C(H11G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.75952(5) 1.2598(2) 0.54184(4) 0.0428(4) Uani 1 1 d . . . . .
N1 N 0.60516(15) 1.0190(7) 0.43579(11) 0.0345(12) Uani 1 1 d . . . . .
N2 N 0.72350(15) 1.2229(7) 0.52598(13) 0.0375(13) Uani 1 1 d . . . . .
N3 N 0.74642(15) 1.2578(7) 0.57313(13) 0.0386(14) Uani 1 1 d . . . . .
C1 C 0.7712(2) 1.3143(10) 0.73166(15) 0.0422(17) Uani 1 1 d . . . . .
H1 H 0.784201 1.324852 0.752131 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7149(2) 1.2634(11) 0.64489(17) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.7024(2) 1.2446(10) 0.62260(16) 0.0433(18) Uani 1 1 d . . . . .
C4 C 0.6885(2) 1.2225(9) 0.59596(15) 0.0405(17) Uani 1 1 d . . . . .
C5 C 0.6533(2) 1.1876(12) 0.59052(17) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.636932 1.181823 0.605196 0.066 Uiso 1 1 calc R . . . .
C6 C 0.64188(19) 1.1610(12) 0.56369(16) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.617736 1.136646 0.561313 0.063 Uiso 1 1 calc R . . . .
C7 C 0.66197(18) 1.1667(9) 0.54070(16) 0.0404(16) Uani 1 1 d . . . . .
C8 C 0.69833(17) 1.2028(8) 0.54521(14) 0.0323(14) Uani 1 1 d . . . . .
C9 C 0.71142(17) 1.2244(8) 0.57260(15) 0.0327(14) Uani 1 1 d . . . . .
C10 C 0.64770(17) 1.1349(8) 0.51276(14) 0.0331(14) Uani 1 1 d . . . . .
C11 C 0.61179(18) 1.1533(10) 0.50755(16) 0.0441(18) Uani 1 1 d . . . . .
H11 H 0.597016 1.193935 0.521457 0.053 Uiso 1 1 calc R . . . .
C12 C 0.59742(19) 1.1134(11) 0.48259(16) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.572952 1.125946 0.479453 0.059 Uiso 1 1 calc R . . . .
C13 C 0.61891(17) 1.0548(8) 0.46205(13) 0.0327(14) Uani 1 1 d . . . . .
C14 C 0.65453(18) 1.0391(9) 0.46708(14) 0.0387(16) Uani 1 1 d . . . . .
H14 H 0.669440 1.000346 0.453085 0.046 Uiso 1 1 calc R . . . .
C15 C 0.66877(17) 1.0789(9) 0.49218(14) 0.0382(16) Uani 1 1 d . . . . .
H15 H 0.693290 1.067480 0.495203 0.046 Uiso 1 1 calc R . . . .
C16 C 0.58956(11) 0.8718(4) 0.43101(9) 0.0305(13) Uani 1 1 d . . . . .
C17 C 0.58973(12) 0.7607(5) 0.45150(8) 0.0397(17) Uani 1 1 d G . . . .
H17 H 0.600990 0.781216 0.468468 0.048 Uiso 1 1 calc R . . . .
C18 C 0.57343(14) 0.6196(4) 0.44715(10) 0.053(2) Uani 1 1 d G . . . .
H18 H 0.573554 0.543656 0.461149 0.064 Uiso 1 1 calc R . . . .
C19 C 0.55696(14) 0.5895(4) 0.42232(12) 0.061(2) Uani 1 1 d G . . . .
H19 H 0.545825 0.493095 0.419345 0.074 Uiso 1 1 calc R . . . .
C20 C 0.55679(14) 0.7006(6) 0.40183(9) 0.059(2) Uani 1 1 d G U . . .
H20 H 0.545532 0.680094 0.384860 0.071 Uiso 1 1 calc R . . . .
C21 C 0.57309(13) 0.8417(5) 0.40618(8) 0.0399(16) Uani 1 1 d G . . . .
H21 H 0.572967 0.917656 0.392178 0.048 Uiso 1 1 calc R . . . .
C22 C 0.61779(17) 1.1095(8) 0.41300(14) 0.0321(14) Uani 1 1 d . . . . .
C23 C 0.63495(17) 1.0446(9) 0.39087(14) 0.0363(15) Uani 1 1 d . . . . .
H23 H 0.638228 0.936306 0.389822 0.044 Uiso 1 1 calc R . . . .
C24 C 0.6472(2) 1.1389(11) 0.37043(16) 0.0465(18) Uani 1 1 d . . . . .
H24 H 0.657734 1.095427 0.354592 0.056 Uiso 1 1 calc R . . . .
C25 C 0.6442(2) 1.2983(9) 0.37284(18) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.653076 1.362116 0.358646 0.056 Uiso 1 1 calc R . . . .
C26 C 0.6288(2) 1.3646(10) 0.39506(16) 0.0475(18) Uani 1 1 d . . . . .
H26 H 0.627380 1.473365 0.396729 0.057 Uiso 1 1 calc R . . . .
C27 C 0.6148(2) 1.2667(8) 0.41571(15) 0.0392(17) Uani 1 1 d . . . . .
H27 H 0.603400 1.309593 0.431260 0.047 Uiso 1 1 calc R . . . .
B1 B 0.7327(2) 1.2842(10) 0.67278(16) 0.0336(17) Uani 1 1 d . U . . .
B2 B 0.7738(2) 1.1878(10) 0.68011(17) 0.0354(17) Uani 1 1 d . . . . .
H2 H 0.787547 1.114368 0.664606 0.042 Uiso 1 1 calc R . . . .
B3 B 0.7347(2) 1.1226(12) 0.69578(18) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.722747 1.008274 0.690674 0.051 Uiso 1 1 calc R . . . .
B4 B 0.7094(2) 1.2873(13) 0.70430(18) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.680046 1.277556 0.704807 0.056 Uiso 1 1 calc R . . . .
B5 B 0.7319(2) 1.4598(12) 0.69220(18) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.717985 1.565640 0.684878 0.054 Uiso 1 1 calc R . . . .
B6 B 0.7719(2) 1.3936(10) 0.67688(16) 0.0360(17) Uani 1 1 d . . . . .
H6A H 0.784196 1.455824 0.659223 0.043 Uiso 1 1 calc R . . . .
B7 B 0.7746(2) 1.1418(11) 0.71455(18) 0.0399(18) Uani 1 1 d . . . . .
H7 H 0.788909 1.038029 0.722322 0.048 Uiso 1 1 calc R . . . .
B8 B 0.7341(2) 1.2087(12) 0.73012(18) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.721793 1.150271 0.748166 0.053 Uiso 1 1 calc R . . . .
B9 B 0.7327(2) 1.4081(12) 0.72730(16) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.719261 1.481140 0.743052 0.051 Uiso 1 1 calc R . . . .
B10 B 0.7718(2) 1.4671(10) 0.71083(17) 0.0383(18) Uani 1 1 d . . . . .
H10 H 0.784772 1.579135 0.716043 0.046 Uiso 1 1 calc R . . . .
B11 B 0.79757(19) 1.3045(10) 0.70313(17) 0.0354(17) Uani 1 1 d . . . . .
H11A H 0.826984 1.309033 0.703247 0.042 Uiso 1 1 calc R . . . .
S1A S 0.36396(5) 0.7237(2) 0.45894(4) 0.0444(4) Uani 1 1 d . . . . .
N1A N 0.51708(15) 1.0131(7) 0.56300(12) 0.0366(13) Uani 1 1 d . . . . .
N2A N 0.39968(16) 0.7689(7) 0.47425(13) 0.0390(14) Uani 1 1 d . . . . .
N3A N 0.37687(16) 0.7212(7) 0.42747(12) 0.0383(13) Uani 1 1 d . . . . .
C1A C 0.3516(2) 0.6716(11) 0.26812(16) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.338016 0.664746 0.247817 0.057 Uiso 1 1 calc R . . . .
C2A C 0.40844(18) 0.7118(9) 0.35525(14) 0.0343(15) Uani 1 1 d . . . . .
C3A C 0.4206(2) 0.7275(10) 0.37731(15) 0.0417(17) Uani 1 1 d . . . . .
C4A C 0.4336(2) 0.7624(9) 0.40455(15) 0.0406(17) Uani 1 1 d . . . . .
C5A C 0.4681(2) 0.7958(12) 0.40913(16) 0.051(2) Uani 1 1 d . . . . .
H5AA H 0.483730 0.797580 0.393990 0.061 Uiso 1 1 calc R . . . .
C6A C 0.48171(19) 0.8287(10) 0.43605(16) 0.0457(19) Uani 1 1 d . . . . .
H6AA H 0.505978 0.852152 0.437871 0.055 Uiso 1 1 calc R . . . .
C7A C 0.46113(18) 0.8274(9) 0.45918(15) 0.0365(15) Uani 1 1 d . . . . .
C8A C 0.42450(18) 0.7825(8) 0.45492(13) 0.0321(14) Uani 1 1 d . . . . .
C9A C 0.41172(17) 0.7557(8) 0.42799(15) 0.0332(15) Uani 1 1 d . . . . .
C10A C 0.47516(18) 0.8695(9) 0.48618(14) 0.0363(15) Uani 1 1 d . . . . .
C11A C 0.51103(19) 0.8587(11) 0.49206(16) 0.0480(19) Uani 1 1 d . . . . .
H11B H 0.526410 0.817683 0.478588 0.058 Uiso 1 1 calc R . . . .
C12A C 0.52473(18) 0.9053(9) 0.51669(15) 0.0407(16) Uani 1 1 d . . . . .
H12A H 0.549176 0.893857 0.520044 0.049 Uiso 1 1 calc R . . . .
C13A C 0.50346(18) 0.9689(8) 0.53674(14) 0.0351(15) Uani 1 1 d . . . . .
C14A C 0.46776(18) 0.9810(8) 0.53151(14) 0.0350(14) Uani 1 1 d . . . . .
H14A H 0.452628 1.021971 0.545166 0.042 Uiso 1 1 calc R . . . .
C15A C 0.45404(17) 0.9350(8) 0.50703(14) 0.0361(15) Uani 1 1 d . . . . .
H15A H 0.429569 0.947171 0.503873 0.043 Uiso 1 1 calc R . . . .
C16A C 0.53198(18) 1.1573(8) 0.56574(15) 0.0363(15) Uani 1 1 d . . . . .
C17A C 0.5305(3) 1.2665(9) 0.5446(2) 0.057(2) Uani 1 1 d . U . . .
H17A H 0.517992 1.244895 0.528227 0.069 Uiso 1 1 calc R . . . .
C18A C 0.5479(2) 1.4083(9) 0.5480(2) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.547791 1.481068 0.533437 0.070 Uiso 1 1 calc R . . . .
C19A C 0.5649(2) 1.4429(11) 0.5720(2) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.576474 1.539262 0.573798 0.077 Uiso 1 1 calc R . . . .
C20A C 0.5655(2) 1.3407(12) 0.5936(3) 0.076(4) Uani 1 1 d . . . . .
H20A H 0.576402 1.368066 0.610350 0.091 Uiso 1 1 calc R . . . .
C21A C 0.54981(19) 1.1965(9) 0.59049(18) 0.0427(17) Uani 1 1 d . . . . .
H21A H 0.551029 1.123799 0.604992 0.051 Uiso 1 1 calc R . . . .
C22A C 0.50460(16) 0.9257(8) 0.58550(13) 0.0320(14) Uani 1 1 d . . . . .
C23A C 0.48975(18) 0.9888(9) 0.60852(15) 0.0394(15) Uani 1 1 d . . . . .
H23A H 0.487747 1.097495 0.610074 0.047 Uiso 1 1 calc R . . . .
C24A C 0.4779(2) 0.8973(10) 0.62907(16) 0.0479(19) Uani 1 1 d . . . . .
H24A H 0.467553 0.943922 0.644715 0.057 Uiso 1 1 calc R . . . .
C25A C 0.4804(2) 0.7373(11) 0.62800(18) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.471946 0.675347 0.642623 0.060 Uiso 1 1 calc R . . . .
C26A C 0.4951(2) 0.6726(9) 0.60559(19) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.497491 0.563836 0.604666 0.059 Uiso 1 1 calc R . . . .
C27A C 0.50688(18) 0.7630(8) 0.58372(16) 0.0370(16) Uani 1 1 d . . . . .
H27A H 0.516344 0.715797 0.567802 0.044 Uiso 1 1 calc R . . . .
B1A B 0.3905(2) 0.6972(10) 0.32640(16) 0.0334(17) Uani 1 1 d . . . . .
B2A B 0.3505(2) 0.7922(11) 0.32053(19) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.337499 0.863603 0.336732 0.048 Uiso 1 1 calc R . . . .
B3A B 0.3891(2) 0.8555(10) 0.30327(16) 0.0343(17) Uani 1 1 d . . . . .
H3A H 0.401407 0.969706 0.307851 0.041 Uiso 1 1 calc R . . . .
B4A B 0.4150(2) 0.6849(10) 0.29592(18) 0.0369(18) Uani 1 1 d . . . . .
H4A H 0.444448 0.685166 0.296009 0.044 Uiso 1 1 calc R . . . .
B5A B 0.3911(2) 0.5212(11) 0.30695(17) 0.0390(18) Uani 1 1 d . . . . .
H5AB H 0.404866 0.414970 0.314312 0.047 Uiso 1 1 calc R . . . .
B6A B 0.35107(19) 0.5849(11) 0.32222(16) 0.0364(18) Uani 1 1 d . . . . .
H6AB H 0.338347 0.521659 0.339574 0.044 Uiso 1 1 calc R . . . .
B7A B 0.3496(2) 0.8411(12) 0.28492(17) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.335426 0.945570 0.277280 0.050 Uiso 1 1 calc R . . . .
B8A B 0.3890(2) 0.7807(13) 0.2701(2) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.401205 0.845297 0.252692 0.055 Uiso 1 1 calc R . . . .
B9A B 0.3905(3) 0.5737(12) 0.2718(2) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.403501 0.503710 0.255415 0.059 Uiso 1 1 calc R . . . .
B10A B 0.3514(2) 0.5092(11) 0.28831(17) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.339083 0.396105 0.282958 0.051 Uiso 1 1 calc R . . . .
B11A B 0.3259(2) 0.6740(10) 0.29602(17) 0.0371(18) Uani 1 1 d . . . . .
H11C H 0.296526 0.668573 0.295614 0.045 Uiso 1 1 calc R . . . .
S1B S 0.32480(5) 0.2889(3) 0.60895(4) 0.0449(5) Uani 1 1 d . . . . .
N1B N 0.32566(15) 0.3118(8) 0.44250(12) 0.0404(14) Uani 1 1 d . . . . .
N2B N 0.33305(15) 0.3006(7) 0.57667(12) 0.0358(13) Uani 1 1 d . . . . .
N3B N 0.36399(16) 0.3046(8) 0.62172(13) 0.0418(14) Uani 1 1 d . . . . .
C1B C 0.5288(2) 0.3214(9) 0.72936(15) 0.0377(16) Uani 1 1 d . . . . .
H1B H 0.545171 0.322354 0.748423 0.045 Uiso 1 1 calc R . . . .
C2B C 0.45914(17) 0.3258(8) 0.64840(15) 0.0342(15) Uani 1 1 d . . . . .
C3B C 0.44164(17) 0.3291(9) 0.62787(15) 0.0362(15) Uani 1 1 d . . . . .
C4B C 0.42398(17) 0.3323(8) 0.60209(14) 0.0343(14) Uani 1 1 d . . . . .
C5B C 0.44093(19) 0.3431(9) 0.57729(14) 0.0380(15) Uani 1 1 d . . . . .
H5B H 0.465827 0.351322 0.577303 0.046 Uiso 1 1 calc R . . . .
C6B C 0.42323(18) 0.3426(9) 0.55157(14) 0.0377(16) Uani 1 1 d . . . . .
H6B H 0.436949 0.352776 0.535426 0.045 Uiso 1 1 calc R . . . .
C7B C 0.38727(17) 0.3281(9) 0.54880(14) 0.0349(15) Uani 1 1 d . . . . .
C8B C 0.36855(17) 0.3183(8) 0.57423(14) 0.0313(14) Uani 1 1 d . . . . .
C9B C 0.38607(17) 0.3194(8) 0.60015(13) 0.0324(14) Uani 1 1 d . . . . .
C10B C 0.37054(18) 0.3213(8) 0.52176(14) 0.0357(15) Uani 1 1 d . . . . .
C11B C 0.38731(19) 0.2556(9) 0.49955(15) 0.0406(17) Uani 1 1 d . . . . .
H11D H 0.410334 0.215865 0.502125 0.049 Uiso 1 1 calc R . . . .
C12B C 0.3725(2) 0.2445(10) 0.47384(15) 0.0445(18) Uani 1 1 d . . . . .
H12B H 0.384250 0.189280 0.459766 0.053 Uiso 1 1 calc R . . . .
C13B C 0.34033(18) 0.3144(8) 0.46858(14) 0.0330(14) Uani 1 1 d . . . . .
C14B C 0.32261(18) 0.3927(9) 0.49059(14) 0.0384(16) Uani 1 1 d . . . . .
H14B H 0.300900 0.443732 0.487470 0.046 Uiso 1 1 calc R . . . .
C15B C 0.33769(17) 0.3923(9) 0.51630(14) 0.0366(15) Uani 1 1 d . . . . .
H15B H 0.325607 0.441470 0.530898 0.044 Uiso 1 1 calc R . . . .
C16B C 0.34731(19) 0.2594(8) 0.41907(14) 0.0347(15) Uani 1 1 d . . . . .
C17B C 0.3471(2) 0.1032(8) 0.41302(14) 0.0382(16) Uani 1 1 d . . . . .
H17B H 0.333152 0.033558 0.423344 0.046 Uiso 1 1 calc R . . . .
C18B C 0.3678(2) 0.0515(9) 0.39152(15) 0.0427(17) Uani 1 1 d . . . . .
H18B H 0.368576 -0.055327 0.387354 0.051 Uiso 1 1 calc R . . . .
C19B C 0.3874(2) 0.1547(10) 0.37601(18) 0.0474(19) Uani 1 1 d . . . . .
H19B H 0.401269 0.120830 0.361020 0.057 Uiso 1 1 calc R . . . .
C20B C 0.3859(2) 0.3094(10) 0.3832(2) 0.053(2) Uani 1 1 d . . . . .
H20B H 0.399349 0.381002 0.372944 0.064 Uiso 1 1 calc R . . . .
C21B C 0.3663(2) 0.3623(9) 0.40400(17) 0.0450(18) Uani 1 1 d . . . . .
H21B H 0.365665 0.469167 0.408147 0.054 Uiso 1 1 calc R . . . .
C22B C 0.28802(19) 0.3090(8) 0.43807(15) 0.0364(15) Uani 1 1 d . . . . .
C23B C 0.26524(19) 0.2352(9) 0.45591(17) 0.0423(17) Uani 1 1 d . . . . .
H23B H 0.273473 0.188335 0.472270 0.051 Uiso 1 1 calc R . . . .
C24B C 0.2292(2) 0.2325(11) 0.4487(2) 0.056(2) Uani 1 1 d . . . . .
H24B H 0.213064 0.184314 0.460812 0.067 Uiso 1 1 calc R . . . .
C25B C 0.2175(2) 0.2937(12) 0.4262(2) 0.059(3) Uani 1 1 d . . . . .
H25B H 0.193127 0.286771 0.422134 0.071 Uiso 1 1 calc R . . . .
C26B C 0.2391(2) 0.3670(13) 0.40852(19) 0.064(3) Uani 1 1 d . . . . .
H26B H 0.229909 0.409234 0.392080 0.077 Uiso 1 1 calc R . . . .
C27B C 0.2748(2) 0.3807(11) 0.41426(16) 0.052(2) Uani 1 1 d . . . . .
H27B H 0.289905 0.436895 0.402442 0.062 Uiso 1 1 calc R . . . .
B1B B 0.48210(19) 0.3188(9) 0.67428(16) 0.0292(15) Uani 1 1 d . . . . .
B2B B 0.52294(19) 0.4204(10) 0.67659(16) 0.0333(16) Uani 1 1 d . . . . .
H2B H 0.533670 0.487218 0.658847 0.040 Uiso 1 1 calc R . . . .
B3B B 0.5226(2) 0.2152(11) 0.67705(19) 0.0399(19) Uani 1 1 d . . . . .
H3B H 0.533513 0.145808 0.659682 0.048 Uiso 1 1 calc R . . . .
B4B B 0.4846(2) 0.1509(10) 0.69545(15) 0.0317(16) Uani 1 1 d . . . . .
H4B H 0.470237 0.042135 0.690366 0.038 Uiso 1 1 calc R . . . .
B5B B 0.46328(19) 0.3208(10) 0.70776(15) 0.0344(18) Uani 1 1 d . . . . .
H5BA H 0.434113 0.321416 0.710794 0.041 Uiso 1 1 calc R . . . .
B6B B 0.48609(18) 0.4876(9) 0.69591(16) 0.0311(15) Uani 1 1 d . . . . .
H6BA H 0.472403 0.598412 0.691018 0.037 Uiso 1 1 calc R . . . .
B7B B 0.54992(19) 0.3176(11) 0.69891(18) 0.0396(19) Uani 1 1 d . . . . .
H7B H 0.579172 0.316191 0.696413 0.048 Uiso 1 1 calc R . . . .
B8B B 0.5271(2) 0.1556(10) 0.71064(18) 0.0374(18) Uani 1 1 d . . . . .
H8B H 0.541087 0.046246 0.716040 0.045 Uiso 1 1 calc R . . . .
B9B B 0.4909(2) 0.2207(10) 0.72997(18) 0.0388(19) Uani 1 1 d . . . . .
H9B H 0.480792 0.155069 0.748079 0.047 Uiso 1 1 calc R . . . .
B10B B 0.4913(2) 0.4243(11) 0.72991(17) 0.0395(18) Uani 1 1 d . . . . .
H10B H 0.481393 0.492797 0.747739 0.047 Uiso 1 1 calc R . . . .
B11B B 0.5277(2) 0.4819(10) 0.71050(17) 0.0385(18) Uani 1 1 d . . . . .
H11E H 0.542253 0.590216 0.715623 0.046 Uiso 1 1 calc R . . . .
S1C S 0.30008(5) 0.7559(3) 0.39134(4) 0.0475(5) Uani 1 1 d . . . . .
N1C N 0.29809(15) 0.8279(7) 0.55758(12) 0.0368(13) Uani 1 1 d . . . . .
N2C N 0.29151(17) 0.7717(8) 0.42336(13) 0.0442(15) Uani 1 1 d . . . . .
N3C N 0.26078(16) 0.7680(8) 0.37866(13) 0.0422(15) Uani 1 1 d . . . . .
C1C C 0.0928(2) 0.7670(12) 0.27240(16) 0.055(2) Uani 1 1 d . . . . .
H1C H 0.075704 0.762047 0.253761 0.066 Uiso 1 1 calc R . . . .
C2C C 0.16465(18) 0.7801(8) 0.35231(14) 0.0328(15) Uani 1 1 d . . . . .
C3C C 0.1830(2) 0.7879(9) 0.37270(15) 0.0385(16) Uani 1 1 d . . . . .
C4C C 0.2017(2) 0.7972(9) 0.39817(15) 0.0391(16) Uani 1 1 d . . . . .
C5C C 0.18346(19) 0.8097(9) 0.42228(15) 0.0392(16) Uani 1 1 d . . . . .
H5C H 0.158529 0.814385 0.421825 0.047 Uiso 1 1 calc R . . . .
C6C C 0.20112(19) 0.8159(10) 0.44808(17) 0.0440(18) Uani 1 1 d . . . . .
H6C H 0.187497 0.826561 0.464270 0.053 Uiso 1 1 calc R . . . .
C7C C 0.23727(19) 0.8070(9) 0.45037(16) 0.0407(17) Uani 1 1 d . . . . .
C8C C 0.25678(18) 0.7883(9) 0.42564(16) 0.0373(16) Uani 1 1 d . . . . .
C9C C 0.23925(19) 0.7841(8) 0.39994(15) 0.0367(16) Uani 1 1 d . . . . .
C10C C 0.25370(19) 0.8107(9) 0.47830(15) 0.0377(16) Uani 1 1 d . . . . .
C11C C 0.2374(2) 0.7409(10) 0.50031(16) 0.0450(19) Uani 1 1 d . . . . .
H11F H 0.215724 0.688662 0.497503 0.054 Uiso 1 1 calc R . . . .
C12C C 0.2517(2) 0.7454(9) 0.52636(17) 0.0442(18) Uani 1 1 d . . . . .
H12C H 0.239640 0.697486 0.541104 0.053 Uiso 1 1 calc R . . . .
C13C C 0.28401(17) 0.8200(8) 0.53126(14) 0.0340(15) Uani 1 1 d . . . . .
C14C C 0.30044(16) 0.8874(8) 0.50915(13) 0.0324(14) Uani 1 1 d . . . . .
H14C H 0.322186 0.939011 0.511813 0.039 Uiso 1 1 calc R . . . .
C15C C 0.28600(18) 0.8816(8) 0.48315(14) 0.0343(14) Uani 1 1 d . . . . .
H15C H 0.298355 0.926952 0.468297 0.041 Uiso 1 1 calc R . . . .
C16C C 0.27721(19) 0.7786(8) 0.58033(14) 0.0356(15) Uani 1 1 d . . . . .
C17C C 0.27610(18) 0.6242(9) 0.58764(15) 0.0375(15) Uani 1 1 d . . . . .
H17C H 0.289371 0.551332 0.577463 0.045 Uiso 1 1 calc R . . . .
C18C C 0.25575(19) 0.5743(10) 0.60977(16) 0.0443(17) Uani 1 1 d . . . . .
H18C H 0.255278 0.468485 0.614655 0.053 Uiso 1 1 calc R . . . .
C19C C 0.2358(2) 0.6833(11) 0.62487(17) 0.048(2) Uani 1 1 d . . . . .
H19C H 0.221834 0.651434 0.639959 0.058 Uiso 1 1 calc R . . . .
C20C C 0.2370(2) 0.8325(10) 0.61744(16) 0.0464(18) Uani 1 1 d . . . . .
H20C H 0.224005 0.905459 0.627794 0.056 Uiso 1 1 calc R . . . .
C21C C 0.25662(19) 0.8840(9) 0.59511(17) 0.0432(17) Uani 1 1 d . . . . .
H21C H 0.256057 0.989462 0.589949 0.052 Uiso 1 1 calc R . . . .
C22C C 0.33447(17) 0.8316(8) 0.56289(15) 0.0339(14) Uani 1 1 d . . . . .
C23C C 0.3587(2) 0.7517(9) 0.54601(18) 0.0453(18) Uani 1 1 d . . . . .
H23C H 0.350656 0.700110 0.530042 0.054 Uiso 1 1 calc R . . . .
C24C C 0.3936(3) 0.7488(12) 0.5527(2) 0.066(3) Uani 1 1 d . . . . .
H24C H 0.409497 0.692369 0.541578 0.079 Uiso 1 1 calc R . . . .
C25C C 0.4061(2) 0.8276(13) 0.5756(2) 0.067(3) Uani 1 1 d . . . . .
H25C H 0.430350 0.825022 0.580119 0.080 Uiso 1 1 calc R . . . .
C26C C 0.3831(2) 0.9081(11) 0.59127(19) 0.057(2) Uani 1 1 d . . . . .
H26C H 0.391357 0.964174 0.606670 0.068 Uiso 1 1 calc R . . . .
C27C C 0.3471(2) 0.9091(10) 0.58489(17) 0.0491(19) Uani 1 1 d . . . . .
H27C H 0.331350 0.965077 0.596205 0.059 Uiso 1 1 calc R . . . .
B1C B 0.1415(2) 0.7763(10) 0.32581(16) 0.0318(16) Uani 1 1 d . U . . .
B2C B 0.1354(2) 0.9450(12) 0.30529(16) 0.0413(19) Uani 1 1 d . . . . .
H2C H 0.147911 1.058148 0.310354 0.050 Uiso 1 1 calc R . . . .
B3C B 0.0998(2) 0.8666(14) 0.32498(18) 0.049(2) Uani 1 1 d . . . . .
H3C H 0.089019 0.929613 0.343127 0.059 Uiso 1 1 calc R . . . .
B4C B 0.1027(2) 0.6656(13) 0.32468(17) 0.048(2) Uani 1 1 d . . . . .
H4C H 0.094049 0.594736 0.342604 0.057 Uiso 1 1 calc R . . . .
B5C B 0.1397(2) 0.6134(13) 0.30436(18) 0.047(2) Uani 1 1 d . . . . .
H5CA H 0.155395 0.506961 0.308680 0.057 Uiso 1 1 calc R . . . .
B6C B 0.1603(2) 0.7869(10) 0.29246(18) 0.0393(18) Uani 1 1 d . . . . .
H6CA H 0.189313 0.795821 0.289013 0.047 Uiso 1 1 calc R . . . .
B7C B 0.0922(2) 0.9327(16) 0.2908(2) 0.063(3) Uani 1 1 d . . . . .
H7C H 0.076359 1.037474 0.285825 0.075 Uiso 1 1 calc R . . . .
B8C B 0.0719(3) 0.7593(16) 0.3034(2) 0.061(3) Uani 1 1 d . . . . .
H8C H 0.042837 0.750791 0.306686 0.074 Uiso 1 1 calc R . . . .
B9C B 0.0969(3) 0.6023(13) 0.29021(19) 0.052(2) Uani 1 1 d . . . . .
H9C H 0.084135 0.490163 0.284803 0.062 Uiso 1 1 calc R . . . .
B10C B 0.1323(2) 0.6796(11) 0.27053(19) 0.044(2) Uani 1 1 d . . . . .
H10C H 0.142788 0.618191 0.252093 0.053 Uiso 1 1 calc R . . . .
B11C B 0.1293(2) 0.8811(11) 0.27126(17) 0.0421(19) Uani 1 1 d . . . . .
H11G H 0.137619 0.952493 0.253300 0.050 Uiso 1 1 calc R . . . .
N4 N 0.62307(15) -0.1989(7) 0.67333(17) 0.0447(16) Uani 1 1 d . . . . .
C28 C 0.6425(2) -0.0508(10) 0.6647(2) 0.054(2) Uani 1 1 d . . . . .
H28A H 0.665796 -0.049633 0.673703 0.065 Uiso 1 1 calc R . . . .
H28B H 0.646425 -0.054095 0.644713 0.065 Uiso 1 1 calc R . . . .
C29 C 0.6237(3) 0.0975(12) 0.6716(3) 0.092(4) Uani 1 1 d . . . . .
H29A H 0.601993 0.104671 0.660902 0.137 Uiso 1 1 calc GR . . . .
H29B H 0.638935 0.185094 0.667269 0.137 Uiso 1 1 calc GR . . . .
H29C H 0.617973 0.098979 0.691192 0.137 Uiso 1 1 calc GR . . . .
C30 C 0.5859(2) -0.1977(10) 0.6620(2) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.573516 -0.290777 0.668629 0.068 Uiso 1 1 calc R . . . .
H30B H 0.573398 -0.107037 0.669499 0.068 Uiso 1 1 calc R . . . .
C31 C 0.5831(3) -0.1931(15) 0.6312(3) 0.085(4) Uani 1 1 d . . . . .
H31A H 0.599750 -0.266752 0.623243 0.128 Uiso 1 1 calc GR . . . .
H31B H 0.588661 -0.089211 0.624677 0.128 Uiso 1 1 calc GR . . . .
H31C H 0.559166 -0.220424 0.625654 0.128 Uiso 1 1 calc GR . . . .
C32 C 0.6458(2) -0.3274(10) 0.6608(2) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.647981 -0.308984 0.640855 0.076 Uiso 1 1 calc R . . . .
H32B H 0.669671 -0.321522 0.668787 0.076 Uiso 1 1 calc R . . . .
C33 C 0.6320(3) -0.4814(13) 0.6651(4) 0.126(7) Uani 1 1 d . . . . .
H33A H 0.609074 -0.490810 0.656126 0.189 Uiso 1 1 calc GR . . . .
H33B H 0.629358 -0.500294 0.684778 0.189 Uiso 1 1 calc GR . . . .
H33C H 0.648277 -0.557150 0.657319 0.189 Uiso 1 1 calc GR . . . .
C34 C 0.6206(3) -0.2091(16) 0.7032(3) 0.092(4) Uani 1 1 d . . . . .
H34A H 0.608624 -0.307044 0.707806 0.110 Uiso 1 1 calc R . . . .
H34B H 0.605203 -0.124485 0.709604 0.110 Uiso 1 1 calc R . . . .
C35 C 0.6551(3) -0.2019(19) 0.7199(3) 0.097(4) Uani 1 1 d . . . . .
H35A H 0.670938 -0.284023 0.713756 0.145 Uiso 1 1 calc GR . . . .
H35B H 0.649882 -0.215342 0.739353 0.145 Uiso 1 1 calc GR . . . .
H35C H 0.666385 -0.101765 0.716987 0.145 Uiso 1 1 calc GR . . . .
N5 N 0.50116(18) 0.2277(8) 0.3224(2) 0.058(2) Uani 1 1 d . . . . .
C36 C 0.5039(3) 0.2037(16) 0.2921(3) 0.085(4) Uani 1 1 d . . . . .
H36A H 0.514953 0.102089 0.288802 0.102 Uiso 1 1 calc R . . . .
H36B H 0.520002 0.282854 0.284569 0.102 Uiso 1 1 calc R . . . .
C37 C 0.4694(4) 0.2102(19) 0.2759(3) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.473980 0.185271 0.256629 0.146 Uiso 1 1 calc GR . . . .
H37B H 0.459408 0.313995 0.277137 0.146 Uiso 1 1 calc GR . . . .
H37C H 0.452742 0.135627 0.283494 0.146 Uiso 1 1 calc GR . . . .
C38 C 0.5385(2) 0.2151(11) 0.3335(3) 0.072(4) Uani 1 1 d . . . . .
H38A H 0.548832 0.117251 0.326911 0.086 Uiso 1 1 calc R . . . .
H38B H 0.552645 0.300066 0.325693 0.086 Uiso 1 1 calc R . . . .
C39 C 0.5422(3) 0.2200(13) 0.3640(3) 0.095(5) Uani 1 1 d . . . . .
H39A H 0.566929 0.204933 0.368939 0.143 Uiso 1 1 calc GR . . . .
H39B H 0.527953 0.138134 0.372141 0.143 Uiso 1 1 calc GR . . . .
H39C H 0.534198 0.320167 0.370749 0.143 Uiso 1 1 calc GR . . . .
C40 C 0.4771(2) 0.1176(14) 0.3342(2) 0.069(3) Uani 1 1 d . . . . .
H40A H 0.453511 0.134005 0.326071 0.083 Uiso 1 1 calc R . . . .
H40B H 0.475200 0.137316 0.354082 0.083 Uiso 1 1 calc R . . . .
C41 C 0.4878(4) -0.0525(15) 0.3297(3) 0.101(5) Uani 1 1 d . . . . .
H41A H 0.485442 -0.078817 0.310325 0.151 Uiso 1 1 calc GR . . . .
H41B H 0.472564 -0.119434 0.340668 0.151 Uiso 1 1 calc GR . . . .
H41C H 0.512305 -0.066836 0.335443 0.151 Uiso 1 1 calc GR . . . .
C42 C 0.4843(5) 0.371(2) 0.3286(4) 0.126(5) Uani 1 1 d D U . . .
H42A H 0.466347 0.382837 0.314077 0.151 Uiso 1 1 calc R . . . .
H42B H 0.471107 0.350925 0.345634 0.151 Uiso 1 1 calc R . . . .
C43 C 0.4977(5) 0.522(2) 0.3321(5) 0.153(7) Uani 1 1 d D U . . .
H43A H 0.481828 0.580414 0.343974 0.230 Uiso 1 1 calc GR . . . .
H43B H 0.499574 0.572441 0.314303 0.230 Uiso 1 1 calc GR . . . .
H43C H 0.520994 0.515980 0.340651 0.230 Uiso 1 1 calc GR . . . .
N6 N 0.24731(14) 1.2017(7) 0.31400(14) 0.0366(14) Uani 1 1 d . . . . .
C44 C 0.28652(18) 1.2130(9) 0.3210(2) 0.048(2) Uani 1 1 d . . . . .
H44A H 0.299309 1.132506 0.310692 0.057 Uiso 1 1 calc R . . . .
H44B H 0.295382 1.314195 0.314728 0.057 Uiso 1 1 calc R . . . .
C45 C 0.2950(2) 1.1954(14) 0.3512(2) 0.069(3) Uani 1 1 d . . . . .
H45A H 0.320192 1.212098 0.354066 0.103 Uiso 1 1 calc GR . . . .
H45B H 0.288680 1.091374 0.357204 0.103 Uiso 1 1 calc GR . . . .
H45C H 0.281598 1.271184 0.361743 0.103 Uiso 1 1 calc GR . . . .
C46 C 0.23365(18) 1.0470(8) 0.32308(16) 0.0378(15) Uani 1 1 d . . . . .
H46A H 0.234040 1.044841 0.343345 0.045 Uiso 1 1 calc R . . . .
H46B H 0.208749 1.039479 0.317368 0.045 Uiso 1 1 calc R . . . .
C47 C 0.25227(19) 0.9061(9) 0.31299(18) 0.0444(18) Uani 1 1 d . . . . .
H47A H 0.251579 0.903718 0.292943 0.067 Uiso 1 1 calc GR . . . .
H47B H 0.240657 0.814126 0.320279 0.067 Uiso 1 1 calc GR . . . .
H47C H 0.276775 0.908288 0.319163 0.067 Uiso 1 1 calc GR . . . .
C48 C 0.2459(3) 1.2174(11) 0.28291(19) 0.055(2) Uani 1 1 d . . . . .
H48A H 0.259704 1.132911 0.274600 0.066 Uiso 1 1 calc R . . . .
H48B H 0.257116 1.315846 0.277605 0.066 Uiso 1 1 calc R . . . .
C49 C 0.2084(3) 1.2133(12) 0.27121(19) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.209215 1.233049 0.251461 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.194115 1.292550 0.280152 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.198028 1.111834 0.274546 0.096 Uiso 1 1 calc GR . . . .
C51 C 0.2364(2) 1.4870(11) 0.3225(2) 0.062(2) Uani 1 1 d . . . . .
H51A H 0.237003 1.505522 0.302715 0.094 Uiso 1 1 calc GR . . . .
H51B H 0.259703 1.507144 0.330294 0.094 Uiso 1 1 calc GR . . . .
H51C H 0.219146 1.555676 0.331006 0.094 Uiso 1 1 calc GR . . . .
C50 C 0.2265(2) 1.3262(8) 0.32773(17) 0.0400(16) Uani 1 1 d . . . . .
H50A H 0.201644 1.313439 0.322327 0.048 Uiso 1 1 calc R . . . .
H50B H 0.227853 1.308694 0.347738 0.048 Uiso 1 1 calc R . . . .
N7 N 0.37469(14) 0.7361(7) 0.68530(13) 0.0350(13) Uani 1 1 d . . . . .
C58 C 0.39805(18) 0.8546(8) 0.67119(17) 0.0403(17) Uani 1 1 d . . . . .
H58A H 0.422375 0.840897 0.677959 0.048 Uiso 1 1 calc R . . . .
H58B H 0.398198 0.832066 0.651318 0.048 Uiso 1 1 calc R . . . .
C59 C 0.3880(2) 1.0189(10) 0.6750(2) 0.062(2) Uani 1 1 d . . . . .
H59A H 0.404088 1.084668 0.664550 0.093 Uiso 1 1 calc GR . . . .
H59B H 0.389426 1.045566 0.694461 0.093 Uiso 1 1 calc GR . . . .
H59C H 0.363926 1.034701 0.668479 0.093 Uiso 1 1 calc GR . . . .
C52 C 0.33657(19) 0.7523(10) 0.6764(2) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.322101 0.680807 0.687455 0.057 Uiso 1 1 calc R . . . .
H52B H 0.328658 0.858243 0.680602 0.057 Uiso 1 1 calc R . . . .
C53 C 0.3299(3) 0.7216(13) 0.6474(2) 0.066(3) Uani 1 1 d . . . . .
H53A H 0.340973 0.801871 0.636269 0.100 Uiso 1 1 calc GR . . . .
H53B H 0.304493 0.721392 0.644071 0.100 Uiso 1 1 calc GR . . . .
H53C H 0.339706 0.621065 0.642493 0.100 Uiso 1 1 calc GR . . . .
C54 C 0.38939(17) 0.5773(7) 0.67708(14) 0.0318(14) Uani 1 1 d . . . . .
H54A H 0.390292 0.571972 0.656851 0.038 Uiso 1 1 calc R . . . .
H54B H 0.413828 0.569556 0.683889 0.038 Uiso 1 1 calc R . . . .
C55 C 0.3695(2) 0.4423(9) 0.68722(16) 0.0415(16) Uani 1 1 d . . . . .
H55A H 0.381477 0.347534 0.681593 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.345712 0.443753 0.679519 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.368123 0.446141 0.707240 0.062 Uiso 1 1 calc GR . . . .
C56 C 0.3759(2) 0.7574(10) 0.71585(17) 0.0457(18) Uani 1 1 d . . . . .
H56A H 0.361444 0.675544 0.724384 0.055 Uiso 1 1 calc R . . . .
H56B H 0.364706 0.857238 0.720306 0.055 Uiso 1 1 calc R . . . .
C57 C 0.4121(3) 0.7541(13) 0.7289(2) 0.067(3) Uani 1 1 d . . . . .
H57A H 0.425238 0.845857 0.723293 0.101 Uiso 1 1 calc GR . . . .
H57B H 0.424635 0.661647 0.722864 0.101 Uiso 1 1 calc GR . . . .
H57C H 0.409669 0.752814 0.748839 0.101 Uiso 1 1 calc GR . . . .


_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 N2 1.607(6) . ?
S1 N3 1.607(6) . ?
N1 C13 1.420(8) . ?
N1 C16 1.429(6) . ?
N1 C22 1.445(9) . ?
N2 C8 1.353(9) . ?
N3 C9 1.363(9) . ?
C1 H1 1.1200 . ?
C1 B7 1.721(12) . ?
C1 B8 1.684(12) . ?
C1 B9 1.690(12) . ?
C1 B10 1.673(12) . ?
C1 B11 1.720(11) . ?
C2 C3 1.200(11) . ?
C2 B1 1.532(11) . ?
C3 C4 1.418(10) . ?
C4 C5 1.399(11) . ?
C4 C9 1.437(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.360(11) . ?
C7 C8 1.436(10) . ?
C7 C10 1.494(10) . ?
C8 C9 1.440(9) . ?
C10 C11 1.399(9) . ?
C10 C15 1.375(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(10) . ?
C13 C14 1.385(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.383(9) . ?
C22 C27 1.377(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(11) . ?
C27 H27 0.9500 . ?
B1 B2 1.809(11) . ?
B1 B3 1.800(13) . ?
B1 B4 1.778(11) . ?
B1 B5 1.796(13) . ?
B1 B6 1.780(11) . ?
B2 H2 1.1200 . ?
B2 B3 1.767(12) . ?
B2 B6 1.795(12) . ?
B2 B7 1.729(12) . ?
B2 B11 1.764(11) . ?
B3 H3 1.1200 . ?
B3 B4 1.773(14) . ?
B3 B7 1.781(11) . ?
B3 B8 1.836(13) . ?
B4 H4 1.1200 . ?
B4 B5 1.824(15) . ?
B4 B8 1.715(13) . ?
B4 B9 1.774(12) . ?
B5 H5A 1.1200 . ?
B5 B6 1.792(11) . ?
B5 B9 1.772(12) . ?
B5 B10 1.772(11) . ?
B6 H6A 1.1200 . ?
B6 B10 1.777(11) . ?
B6 B11 1.787(11) . ?
B7 H7 1.1200 . ?
B7 B8 1.813(13) . ?
B7 B11 1.754(12) . ?
B8 H8 1.1200 . ?
B8 B9 1.738(15) . ?
B9 H9 1.1200 . ?
B9 B10 1.770(11) . ?
B10 H10 1.1200 . ?
B10 B11 1.760(12) . ?
B11 H11A 1.1200 . ?
S1A N2A 1.600(7) . ?
S1A N3A 1.614(6) . ?
N1A C13A 1.435(9) . ?
N1A C16A 1.381(9) . ?
N1A C22A 1.418(9) . ?
N2A C8A 1.340(9) . ?
N3A C9A 1.360(9) . ?
C1A H1A 1.1200 . ?
C1A B7A 1.687(14) . ?
C1A B8A 1.712(12) . ?
C1A B9A 1.716(13) . ?
C1A B10A 1.722(13) . ?
C1A B11A 1.677(11) . ?
C2A C3A 1.181(10) . ?
C2A B1A 1.570(10) . ?
C3A C4A 1.451(10) . ?
C4A C5A 1.361(11) . ?
C4A C9A 1.417(10) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.442(11) . ?
C6A H6AA 0.9500 . ?
C6A C7A 1.375(10) . ?
C7A C8A 1.462(10) . ?
C7A C10A 1.469(10) . ?
C8A C9A 1.422(10) . ?
C10A C11A 1.398(10) . ?
C10A C15A 1.416(9) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.372(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.385(10) . ?
C13A C14A 1.387(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.365(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.403(11) . ?
C16A C21A 1.428(10) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.407(13) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.374(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.378(17) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.395(11) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.373(10) . ?
C22A C27A 1.418(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.358(11) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.394(13) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.352(13) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.400(11) . ?
C27A H27A 0.9500 . ?
B1A B2A 1.757(11) . ?
B1A B3A 1.780(12) . ?
B1A B4A 1.759(11) . ?
B1A B5A 1.800(12) . ?
B1A B6A 1.802(11) . ?
B2A H2A 1.1200 . ?
B2A B3A 1.781(11) . ?
B2A B6A 1.802(14) . ?
B2A B7A 1.791(12) . ?
B2A B11A 1.833(13) . ?
B3A H3A 1.1200 . ?
B3A B4A 1.817(12) . ?
B3A B7A 1.753(11) . ?
B3A B8A 1.745(12) . ?
B4A H4A 1.1200 . ?
B4A B5A 1.771(12) . ?
B4A B8A 1.806(13) . ?
B4A B9A 1.787(13) . ?
B5A H5AB 1.1200 . ?
B5A B6A 1.785(11) . ?
B5A B9A 1.777(13) . ?
B5A B10A 1.767(12) . ?
B6A H6AB 1.1200 . ?
B6A B10A 1.782(12) . ?
B6A B11A 1.776(11) . ?
B7A H7A 1.1200 . ?
B7A B8A 1.745(12) . ?
B7A B11A 1.792(13) . ?
B8A H8A 1.1200 . ?
B8A B9A 1.801(15) . ?
B9A H9A 1.1200 . ?
B9A B10A 1.781(13) . ?
B10A H10A 1.1200 . ?
B10A B11A 1.770(13) . ?
B11A H11C 1.1200 . ?
S1B N2B 1.611(6) . ?
S1B N3B 1.622(6) . ?
N1B C13B 1.391(9) . ?
N1B C16B 1.482(9) . ?
N1B C22B 1.449(9) . ?
N2B C8B 1.365(9) . ?
N3B C9B 1.354(9) . ?
C1B H1B 1.1200 . ?
C1B B7B 1.690(11) . ?
C1B B8B 1.707(11) . ?
C1B B9B 1.689(11) . ?
C1B B10B 1.685(12) . ?
C1B B11B 1.671(12) . ?
C2B C3B 1.204(10) . ?
C2B B1B 1.538(10) . ?
C3B C4B 1.428(10) . ?
C4B C5B 1.376(10) . ?
C4B C9B 1.450(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.425(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.381(9) . ?
C7B C8B 1.435(9) . ?
C7B C10B 1.467(9) . ?
C8B C9B 1.431(9) . ?
C10B C11B 1.382(10) . ?
C10B C15B 1.419(10) . ?
C11B H11D 0.9500 . ?
C11B C12B 1.380(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.390(11) . ?
C13B C14B 1.440(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.381(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(10) . ?
C16B C21B 1.365(11) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.387(10) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.391(11) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.390(13) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.339(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.386(11) . ?
C22B C27B 1.411(10) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.414(11) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.300(14) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.354(15) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.392(12) . ?
C27B H27B 0.9500 . ?
B1B B2B 1.791(11) . ?
B1B B3B 1.791(11) . ?
B1B B4B 1.790(11) . ?
B1B B5B 1.785(11) . ?
B1B B6B 1.814(11) . ?
B2B H2B 1.1200 . ?
B2B B3B 1.783(13) . ?
B2B B6B 1.788(11) . ?
B2B B7B 1.744(11) . ?
B2B B11B 1.750(12) . ?
B3B H3B 1.1200 . ?
B3B B4B 1.792(12) . ?
B3B B7B 1.735(12) . ?
B3B B8B 1.729(13) . ?
B4B H4B 1.1200 . ?
B4B B5B 1.788(12) . ?
B4B B8B 1.780(11) . ?
B4B B9B 1.807(12) . ?
B5B H5BA 1.1200 . ?
B5B B6B 1.786(11) . ?
B5B B9B 1.741(11) . ?
B5B B10B 1.765(12) . ?
B6B H6BA 1.1200 . ?
B6B B10B 1.761(11) . ?
B6B B11B 1.738(11) . ?
B7B H7B 1.1200 . ?
B7B B8B 1.749(13) . ?
B7B B11B 1.752(13) . ?
B8B H8B 1.1200 . ?
B8B B9B 1.765(12) . ?
B9B H9B 1.1200 . ?
B9B B10B 1.768(13) . ?
B10B H10B 1.1200 . ?
B10B B11B 1.752(12) . ?
B11B H11E 1.1200 . ?
S1C N2C 1.604(7) . ?
S1C N3C 1.622(6) . ?
N1C C13C 1.394(9) . ?
N1C C16C 1.431(9) . ?
N1C C22C 1.409(8) . ?
N2C C8C 1.334(9) . ?
N3C C9C 1.331(10) . ?
C1C H1C 1.1200 . ?
C1C B7C 1.698(17) . ?
C1C B8C 1.710(14) . ?
C1C B9C 1.681(15) . ?
C1C B10C 1.687(13) . ?
C1C B11C 1.707(12) . ?
C2C C3C 1.218(10) . ?
C2C B1C 1.565(9) . ?
C3C C4C 1.436(10) . ?
C4C C5C 1.371(11) . ?
C4C C9C 1.436(10) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.429(11) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.382(10) . ?
C7C C8C 1.427(11) . ?
C7C C10C 1.501(10) . ?
C8C C9C 1.422(10) . ?
C10C C11C 1.382(11) . ?
C10C C15C 1.395(10) . ?
C11C H11F 0.9500 . ?
C11C C12C 1.385(11) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.411(10) . ?
C13C C14C 1.378(10) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.385(9) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.389(10) . ?
C16C C21C 1.405(11) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.398(10) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.420(12) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.347(13) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.395(11) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.418(11) . ?
C22C C27C 1.356(11) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.367(13) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.395(16) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.358(15) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.403(11) . ?
C27C H27C 0.9500 . ?
B1C B2C 1.791(12) . ?
B1C B3C 1.771(11) . ?
B1C B4C 1.762(12) . ?
B1C B5C 1.761(13) . ?
B1C B6C 1.781(12) . ?
B2C H2C 1.1200 . ?
B2C B3C 1.794(13) . ?
B2C B6C 1.783(13) . ?
B2C B7C 1.789(12) . ?
B2C B11C 1.768(12) . ?
B3C H3C 1.1200 . ?
B3C B4C 1.749(17) . ?
B3C B7C 1.786(14) . ?
B3C B8C 1.764(14) . ?
B4C H4C 1.1200 . ?
B4C B5C 1.781(13) . ?
B4C B8C 1.768(14) . ?
B4C B9C 1.785(13) . ?
B5C H5CA 1.1200 . ?
B5C B6C 1.794(14) . ?
B5C B9C 1.774(12) . ?
B5C B10C 1.772(13) . ?
B6C H6CA 1.1200 . ?
B6C B10C 1.775(13) . ?
B6C B11C 1.770(12) . ?
B7C H7C 1.1200 . ?
B7C B8C 1.801(18) . ?
B7C B11C 1.762(14) . ?
B8C H8C 1.1200 . ?
B8C B9C 1.782(17) . ?
B9C H9C 1.1200 . ?
B9C B10C 1.787(13) . ?
B10C H10C 1.1200 . ?
B10C B11C 1.754(14) . ?
B11C H11G 1.1200 . ?
N4 C28 1.542(11) . ?
N4 C30 1.521(9) . ?
N4 C32 1.539(10) . ?
N4 C34 1.466(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.453(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.546(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N5 C36 1.502(16) . ?
N5 C38 1.527(11) . ?
N5 C40 1.443(13) . ?
N5 C42 1.435(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.535(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.492(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.548(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.410(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N6 C44 1.534(9) . ?
N6 C46 1.507(9) . ?
N6 C48 1.526(11) . ?
N6 C50 1.498(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.498(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.537(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.469(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 C58 1.525(9) . ?
N7 C52 1.521(9) . ?
N7 C54 1.541(8) . ?
N7 C56 1.504(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.489(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.463(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.481(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.517(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
N2 S1 N3 101.1(3) . . ?
C13 N1 C16 119.8(5) . . ?
C13 N1 C22 117.0(5) . . ?
C16 N1 C22 119.9(5) . . ?
C8 N2 S1 107.1(5) . . ?
C9 N3 S1 106.7(5) . . ?
B7 C1 H1 118.1 . . ?
B8 C1 H1 117.1 . . ?
B8 C1 B7 64.3(5) . . ?
B8 C1 B9 62.0(6) . . ?
B8 C1 B11 115.2(6) . . ?
B9 C1 H1 117.2 . . ?
B9 C1 B7 115.1(6) . . ?
B9 C1 B11 115.4(6) . . ?
B10 C1 H1 118.1 . . ?
B10 C1 B7 113.2(6) . . ?
B10 C1 B8 114.7(6) . . ?
B10 C1 B9 63.5(5) . . ?
B10 C1 B11 62.5(5) . . ?
B11 C1 H1 117.9 . . ?
B11 C1 B7 61.3(5) . . ?
C3 C2 B1 177.1(8) . . ?
C2 C3 C4 178.4(9) . . ?
C3 C4 C9 120.0(7) . . ?
C5 C4 C3 124.1(7) . . ?
C5 C4 C9 115.7(7) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(8) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 116.8 . . ?
C7 C6 C5 126.4(7) . . ?
C7 C6 H6 116.8 . . ?
C6 C7 C8 115.0(7) . . ?
C6 C7 C10 122.9(6) . . ?
C8 C7 C10 122.1(6) . . ?
N2 C8 C7 127.1(6) . . ?
N2 C8 C9 112.5(6) . . ?
C7 C8 C9 120.3(6) . . ?
N3 C9 C4 125.5(7) . . ?
N3 C9 C8 112.5(6) . . ?
C4 C9 C8 121.7(6) . . ?
C11 C10 C7 120.0(6) . . ?
C15 C10 C7 121.4(6) . . ?
C15 C10 C11 118.5(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(7) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 N1 121.0(6) . . ?
C14 C13 N1 120.0(6) . . ?
C14 C13 C12 118.9(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 120.5(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 N1 120.1(3) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 N1 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 N1 122.5(6) . . ?
C27 C22 N1 115.9(6) . . ?
C27 C22 C23 121.3(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(7) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.3(7) . . ?
C27 C26 H26 120.8 . . ?
C22 C27 C26 119.5(7) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C2 B1 B2 120.2(6) . . ?
C2 B1 B3 118.7(7) . . ?
C2 B1 B4 123.4(6) . . ?
C2 B1 B5 124.2(7) . . ?
C2 B1 B6 122.3(7) . . ?
B3 B1 B2 58.7(5) . . ?
B4 B1 B2 105.5(6) . . ?
B4 B1 B3 59.4(5) . . ?
B4 B1 B5 61.4(5) . . ?
B4 B1 B6 108.3(6) . . ?
B5 B1 B2 107.7(6) . . ?
B5 B1 B3 109.5(6) . . ?
B6 B1 B2 60.0(5) . . ?
B6 B1 B3 108.2(6) . . ?
B6 B1 B5 60.2(5) . . ?
B1 B2 H2 122.3 . . ?
B3 B2 B1 60.4(5) . . ?
B3 B2 H2 120.3 . . ?
B3 B2 B6 108.9(6) . . ?
B6 B2 B1 59.2(5) . . ?
B6 B2 H2 121.7 . . ?
B7 B2 B1 108.3(6) . . ?
B7 B2 H2 121.2 . . ?
B7 B2 B3 61.2(5) . . ?
B7 B2 B6 108.4(6) . . ?
B7 B2 B11 60.3(5) . . ?
B11 B2 B1 107.7(6) . . ?
B11 B2 H2 121.2 . . ?
B11 B2 B3 109.9(6) . . ?
B11 B2 B6 60.3(5) . . ?
B1 B3 H3 122.4 . . ?
B1 B3 B8 104.6(7) . . ?
B2 B3 B1 60.9(5) . . ?
B2 B3 H3 121.9 . . ?
B2 B3 B4 107.5(7) . . ?
B2 B3 B7 58.3(5) . . ?
B2 B3 B8 106.0(6) . . ?
B4 B3 B1 59.7(5) . . ?
B4 B3 H3 123.2 . . ?
B4 B3 B7 105.4(6) . . ?
B4 B3 B8 56.7(5) . . ?
B7 B3 B1 106.5(6) . . ?
B7 B3 H3 122.9 . . ?
B7 B3 B8 60.1(5) . . ?
B8 B3 H3 124.1 . . ?
B1 B4 H4 121.1 . . ?
B1 B4 B5 59.8(5) . . ?
B3 B4 B1 60.9(5) . . ?
B3 B4 H4 119.0 . . ?
B3 B4 B5 109.4(6) . . ?
B3 B4 B9 110.8(6) . . ?
B5 B4 H4 122.5 . . ?
B8 B4 B1 110.9(6) . . ?
B8 B4 B3 63.5(6) . . ?
B8 B4 H4 120.1 . . ?
B8 B4 B5 107.9(6) . . ?
B8 B4 B9 59.7(6) . . ?
B9 B4 B1 107.9(6) . . ?
B9 B4 H4 121.9 . . ?
B9 B4 B5 59.0(5) . . ?
B1 B5 B4 58.8(5) . . ?
B1 B5 H5A 122.5 . . ?
B4 B5 H5A 123.8 . . ?
B6 B5 B1 59.5(5) . . ?
B6 B5 B4 105.7(7) . . ?
B6 B5 H5A 122.1 . . ?
B9 B5 B1 107.2(7) . . ?
B9 B5 B4 59.1(5) . . ?
B9 B5 H5A 121.6 . . ?
B9 B5 B6 108.0(6) . . ?
B10 B5 B1 106.7(6) . . ?
B10 B5 B4 105.4(6) . . ?
B10 B5 H5A 122.7 . . ?
B10 B5 B6 59.8(5) . . ?
B10 B5 B9 59.9(5) . . ?
B1 B6 B2 60.8(5) . . ?
B1 B6 B5 60.4(5) . . ?
B1 B6 H6A 121.3 . . ?
B1 B6 B11 107.9(6) . . ?
B2 B6 H6A 122.1 . . ?
B5 B6 B2 108.4(6) . . ?
B5 B6 H6A 121.4 . . ?
B10 B6 B1 107.2(5) . . ?
B10 B6 B2 106.0(6) . . ?
B10 B6 B5 59.5(5) . . ?
B10 B6 H6A 123.1 . . ?
B10 B6 B11 59.2(5) . . ?
B11 B6 B2 59.0(5) . . ?
B11 B6 B5 107.7(6) . . ?
B11 B6 H6A 122.3 . . ?
C1 B7 B2 105.7(6) . . ?
C1 B7 B3 105.5(6) . . ?
C1 B7 H7 124.9 . . ?
C1 B7 B8 56.8(5) . . ?
C1 B7 B11 59.3(5) . . ?
B2 B7 B3 60.4(5) . . ?
B2 B7 H7 121.6 . . ?
B2 B7 B8 108.6(6) . . ?
B2 B7 B11 60.8(5) . . ?
B3 B7 H7 121.0 . . ?
B3 B7 B8 61.5(5) . . ?
B8 B7 H7 122.0 . . ?
B11 B7 B3 109.7(6) . . ?
B11 B7 H7 120.8 . . ?
B11 B7 B8 107.4(6) . . ?
C1 B8 B3 104.7(6) . . ?
C1 B8 B4 106.0(6) . . ?
C1 B8 B7 58.8(5) . . ?
C1 B8 H8 124.2 . . ?
C1 B8 B9 59.2(5) . . ?
B3 B8 H8 122.6 . . ?
B4 B8 B3 59.8(5) . . ?
B4 B8 B7 106.6(6) . . ?
B4 B8 H8 122.0 . . ?
B4 B8 B9 61.8(5) . . ?
B7 B8 B3 58.4(5) . . ?
B7 B8 H8 122.7 . . ?
B9 B8 B3 109.5(6) . . ?
B9 B8 B7 108.3(6) . . ?
B9 B8 H8 120.0 . . ?
C1 B9 B4 103.2(7) . . ?
C1 B9 B5 104.9(6) . . ?
C1 B9 B8 58.8(5) . . ?
C1 B9 H9 125.5 . . ?
C1 B9 B10 57.8(5) . . ?
B4 B9 H9 122.9 . . ?
B5 B9 B4 61.9(5) . . ?
B5 B9 H9 120.9 . . ?
B8 B9 B4 58.4(6) . . ?
B8 B9 B5 109.2(6) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B10 107.3(6) . . ?
B10 B9 B4 107.7(6) . . ?
B10 B9 B5 60.0(5) . . ?
B10 B9 H9 122.1 . . ?
C1 B10 B5 105.7(6) . . ?
C1 B10 B6 106.4(6) . . ?
C1 B10 B9 58.7(5) . . ?
C1 B10 H10 123.9 . . ?
C1 B10 B11 60.1(5) . . ?
B5 B10 B6 60.7(5) . . ?
B5 B10 H10 121.7 . . ?
B6 B10 H10 121.6 . . ?
B9 B10 B5 60.1(5) . . ?
B9 B10 B6 108.8(6) . . ?
B9 B10 H10 121.3 . . ?
B11 B10 B5 109.8(6) . . ?
B11 B10 B6 60.7(5) . . ?
B11 B10 B9 109.5(7) . . ?
B11 B10 H10 120.1 . . ?
C1 B11 B2 104.2(6) . . ?
C1 B11 B6 103.9(5) . . ?
C1 B11 B7 59.4(5) . . ?
C1 B11 B10 57.4(5) . . ?
C1 B11 H11A 125.3 . . ?
B2 B11 B6 60.7(5) . . ?
B2 B11 H11A 122.4 . . ?
B6 B11 H11A 122.3 . . ?
B7 B11 B2 58.9(5) . . ?
B7 B11 B6 107.7(6) . . ?
B7 B11 B10 107.5(6) . . ?
B7 B11 H11A 121.7 . . ?
B10 B11 B2 108.2(5) . . ?
B10 B11 B6 60.1(5) . . ?
B10 B11 H11A 121.8 . . ?
N2A S1A N3A 100.9(3) . . ?
C16A N1A C13A 118.5(6) . . ?
C16A N1A C22A 123.2(6) . . ?
C22A N1A C13A 115.4(5) . . ?
C8A N2A S1A 106.9(5) . . ?
C9A N3A S1A 106.0(5) . . ?
B7A C1A H1A 117.2 . . ?
B7A C1A B8A 61.8(5) . . ?
B7A C1A B9A 114.9(6) . . ?
B7A C1A B10A 115.8(6) . . ?
B8A C1A H1A 117.6 . . ?
B8A C1A B9A 63.4(6) . . ?
B8A C1A B10A 115.1(6) . . ?
B9A C1A H1A 117.7 . . ?
B9A C1A B10A 62.4(5) . . ?
B10A C1A H1A 117.5 . . ?
B11A C1A H1A 116.8 . . ?
B11A C1A B7A 64.4(5) . . ?
B11A C1A B8A 115.6(6) . . ?
B11A C1A B9A 115.1(6) . . ?
B11A C1A B10A 62.8(5) . . ?
C3A C2A B1A 176.8(8) . . ?
C2A C3A C4A 173.8(9) . . ?
C5A C4A C3A 121.5(7) . . ?
C5A C4A C9A 116.3(7) . . ?
C9A C4A C3A 122.1(7) . . ?
C4A C5A H5AA 118.7 . . ?
C4A C5A C6A 122.6(7) . . ?
C6A C5A H5AA 118.7 . . ?
C5A C6A H6AA 118.6 . . ?
C7A C6A C5A 122.9(7) . . ?
C7A C6A H6AA 118.6 . . ?
C6A C7A C8A 115.3(6) . . ?
C6A C7A C10A 121.9(6) . . ?
C8A C7A C10A 122.7(6) . . ?
N2A C8A C7A 126.5(6) . . ?
N2A C8A C9A 113.3(6) . . ?
C9A C8A C7A 120.1(6) . . ?
N3A C9A C4A 124.6(7) . . ?
N3A C9A C8A 112.8(6) . . ?
C4A C9A C8A 122.7(6) . . ?
C11A C10A C7A 121.5(6) . . ?
C11A C10A C15A 115.7(6) . . ?
C15A C10A C7A 122.6(6) . . ?
C10A C11A H11B 119.0 . . ?
C12A C11A C10A 122.1(7) . . ?
C12A C11A H11B 119.0 . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13A 121.0(7) . . ?
C13A C12A H12A 119.5 . . ?
C12A C13A N1A 121.8(6) . . ?
C12A C13A C14A 118.2(6) . . ?
C14A C13A N1A 119.9(6) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A C13A 120.9(6) . . ?
C15A C14A H14A 119.5 . . ?
C10A C15A H15A 119.0 . . ?
C14A C15A C10A 122.1(6) . . ?
C14A C15A H15A 119.0 . . ?
N1A C16A C17A 121.7(7) . . ?
N1A C16A C21A 119.6(7) . . ?
C17A C16A C21A 118.7(7) . . ?
C16A C17A H17A 120.4 . . ?
C16A C17A C18A 119.2(10) . . ?
C18A C17A H17A 120.4 . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A C17A 120.8(9) . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A H19A 119.3 . . ?
C18A C19A C20A 121.3(8) . . ?
C20A C19A H19A 119.3 . . ?
C19A C20A H20A 120.3 . . ?
C19A C20A C21A 119.3(10) . . ?
C21A C20A H20A 120.3 . . ?
C16A C21A H21A 119.7 . . ?
C20A C21A C16A 120.6(9) . . ?
C20A C21A H21A 119.7 . . ?
C23A C22A N1A 124.0(6) . . ?
C23A C22A C27A 118.3(6) . . ?
C27A C22A N1A 117.7(6) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A C22A 120.6(7) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 118.9 . . ?
C23A C24A C25A 122.2(8) . . ?
C25A C24A H24A 118.9 . . ?
C24A C25A H25A 120.9 . . ?
C26A C25A C24A 118.2(8) . . ?
C26A C25A H25A 120.9 . . ?
C25A C26A H26A 119.4 . . ?
C25A C26A C27A 121.2(8) . . ?
C27A C26A H26A 119.4 . . ?
C22A C27A H27A 120.2 . . ?
C26A C27A C22A 119.5(7) . . ?
C26A C27A H27A 120.2 . . ?
C2A B1A B2A 119.0(6) . . ?
C2A B1A B3A 121.4(6) . . ?
C2A B1A B4A 122.3(6) . . ?
C2A B1A B5A 122.4(6) . . ?
C2A B1A B6A 120.4(6) . . ?
B2A B1A B3A 60.5(5) . . ?
B2A B1A B4A 110.5(6) . . ?
B2A B1A B5A 108.9(6) . . ?
B2A B1A B6A 60.8(5) . . ?
B3A B1A B5A 108.8(6) . . ?
B3A B1A B6A 108.7(5) . . ?
B4A B1A B3A 61.8(5) . . ?
B4A B1A B5A 59.7(5) . . ?
B4A B1A B6A 108.2(5) . . ?
B5A B1A B6A 59.4(5) . . ?
B1A B2A H2A 121.8 . . ?
B1A B2A B3A 60.4(5) . . ?
B1A B2A B6A 60.8(5) . . ?
B1A B2A B7A 106.6(6) . . ?
B1A B2A B11A 106.6(6) . . ?
B3A B2A H2A 121.8 . . ?
B3A B2A B6A 108.6(6) . . ?
B3A B2A B7A 58.8(5) . . ?
B3A B2A B11A 106.5(6) . . ?
B6A B2A H2A 121.8 . . ?
B6A B2A B11A 58.5(5) . . ?
B7A B2A H2A 123.1 . . ?
B7A B2A B6A 106.4(6) . . ?
B7A B2A B11A 59.3(5) . . ?
B11A B2A H2A 123.2 . . ?
B1A B3A B2A 59.1(5) . . ?
B1A B3A H3A 123.0 . . ?
B1A B3A B4A 58.6(5) . . ?
B2A B3A H3A 121.7 . . ?
B2A B3A B4A 106.8(6) . . ?
B4A B3A H3A 122.3 . . ?
B7A B3A B1A 107.2(6) . . ?
B7A B3A B2A 60.9(5) . . ?
B7A B3A H3A 121.6 . . ?
B7A B3A B4A 107.8(6) . . ?
B8A B3A B1A 107.5(6) . . ?
B8A B3A B2A 108.8(6) . . ?
B8A B3A H3A 121.1 . . ?
B8A B3A B4A 60.9(5) . . ?
B8A B3A B7A 59.9(5) . . ?
B1A B4A B3A 59.7(5) . . ?
B1A B4A H4A 121.8 . . ?
B1A B4A B5A 61.3(5) . . ?
B1A B4A B8A 105.8(6) . . ?
B1A B4A B9A 108.3(6) . . ?
B3A B4A H4A 122.8 . . ?
B5A B4A B3A 108.4(6) . . ?
B5A B4A H4A 120.9 . . ?
B5A B4A B8A 107.5(6) . . ?
B5A B4A B9A 59.9(5) . . ?
B8A B4A B3A 57.6(5) . . ?
B8A B4A H4A 123.4 . . ?
B9A B4A B3A 106.7(6) . . ?
B9A B4A H4A 121.7 . . ?
B9A B4A B8A 60.2(5) . . ?
B1A B5A H5AB 122.5 . . ?
B4A B5A B1A 59.0(5) . . ?
B4A B5A H5AB 121.3 . . ?
B4A B5A B6A 108.5(6) . . ?
B4A B5A B9A 60.5(5) . . ?
B6A B5A B1A 60.4(5) . . ?
B6A B5A H5AB 121.3 . . ?
B9A B5A B1A 107.0(6) . . ?
B9A B5A H5AB 121.9 . . ?
B9A B5A B6A 108.2(6) . . ?
B10A B5A B1A 108.1(6) . . ?
B10A B5A B4A 109.2(6) . . ?
B10A B5A H5AB 121.0 . . ?
B10A B5A B6A 60.2(5) . . ?
B10A B5A B9A 60.4(5) . . ?
B1A B6A B2A 58.4(5) . . ?
B1A B6A H6AB 122.7 . . ?
B2A B6A H6AB 121.3 . . ?
B5A B6A B1A 60.2(5) . . ?
B5A B6A B2A 107.5(6) . . ?
B5A B6A H6AB 122.2 . . ?
B10A B6A B1A 107.3(5) . . ?
B10A B6A B2A 109.0(6) . . ?
B10A B6A B5A 59.4(5) . . ?
B10A B6A H6AB 121.7 . . ?
B11A B6A B1A 107.1(6) . . ?
B11A B6A B2A 61.6(5) . . ?
B11A B6A B5A 107.1(6) . . ?
B11A B6A H6AB 121.7 . . ?
B11A B6A B10A 59.7(5) . . ?
C1A B7A B2A 105.4(6) . . ?
C1A B7A B3A 105.8(6) . . ?
C1A B7A H7A 124.5 . . ?
C1A B7A B8A 59.8(5) . . ?
C1A B7A B11A 57.6(5) . . ?
B2A B7A H7A 121.7 . . ?
B2A B7A B11A 61.5(5) . . ?
B3A B7A B2A 60.3(5) . . ?
B3A B7A H7A 121.7 . . ?
B3A B7A B11A 109.5(6) . . ?
B8A B7A B2A 108.4(6) . . ?
B8A B7A B3A 59.8(5) . . ?
B8A B7A H7A 121.3 . . ?
B8A B7A B11A 108.3(7) . . ?
B11A B7A H7A 121.0 . . ?
C1A B8A B3A 105.1(6) . . ?
C1A B8A B4A 103.9(7) . . ?
C1A B8A B7A 58.4(5) . . ?
C1A B8A H8A 125.4 . . ?
C1A B8A B9A 58.4(6) . . ?
B3A B8A B4A 61.5(5) . . ?
B3A B8A H8A 121.2 . . ?
B3A B8A B9A 109.2(7) . . ?
B4A B8A H8A 122.3 . . ?
B7A B8A B3A 60.3(5) . . ?
B7A B8A B4A 108.7(6) . . ?
B7A B8A H8A 121.4 . . ?
B7A B8A B9A 108.0(6) . . ?
B9A B8A B4A 59.4(5) . . ?
B9A B8A H8A 121.5 . . ?
C1A B9A B4A 104.6(6) . . ?
C1A B9A B5A 103.9(6) . . ?
C1A B9A B8A 58.2(5) . . ?
C1A B9A H9A 125.1 . . ?
C1A B9A B10A 58.9(5) . . ?
B4A B9A B8A 60.5(5) . . ?
B4A B9A H9A 122.3 . . ?
B5A B9A B4A 59.6(5) . . ?
B5A B9A B8A 107.5(7) . . ?
B5A B9A H9A 123.1 . . ?
B5A B9A B10A 59.5(5) . . ?
B8A B9A H9A 121.5 . . ?
B10A B9A B4A 107.9(6) . . ?
B10A B9A B8A 108.0(6) . . ?
B10A B9A H9A 121.4 . . ?
C1A B10A B5A 104.1(6) . . ?
C1A B10A B6A 103.3(6) . . ?
C1A B10A B9A 58.7(5) . . ?
C1A B10A H10A 125.9 . . ?
C1A B10A B11A 57.4(5) . . ?
B5A B10A B6A 60.4(5) . . ?
B5A B10A B9A 60.1(5) . . ?
B5A B10A H10A 122.1 . . ?
B5A B10A B11A 108.1(6) . . ?
B6A B10A H10A 122.5 . . ?
B9A B10A B6A 108.2(6) . . ?
B9A B10A H10A 121.4 . . ?
B11A B10A B6A 60.0(5) . . ?
B11A B10A B9A 107.4(7) . . ?
B11A B10A H10A 121.9 . . ?
C1A B11A B2A 103.9(6) . . ?
C1A B11A B6A 105.4(6) . . ?
C1A B11A B7A 58.1(5) . . ?
C1A B11A B10A 59.8(5) . . ?
C1A B11A H11C 124.6 . . ?
B2A B11A H11C 122.9 . . ?
B6A B11A B2A 59.9(5) . . ?
B6A B11A B7A 107.5(6) . . ?
B6A B11A H11C 122.2 . . ?
B7A B11A B2A 59.2(5) . . ?
B7A B11A H11C 122.1 . . ?
B10A B11A B2A 108.2(6) . . ?
B10A B11A B6A 60.3(5) . . ?
B10A B11A B7A 108.3(6) . . ?
B10A B11A H11C 120.7 . . ?
N2B S1B N3B 101.1(3) . . ?
C13B N1B C16B 119.3(6) . . ?
C13B N1B C22B 122.3(6) . . ?
C22B N1B C16B 115.4(5) . . ?
C8B N2B S1B 106.6(5) . . ?
C9B N3B S1B 106.2(5) . . ?
B7B C1B H1B 117.9 . . ?
B7B C1B B8B 62.0(5) . . ?
B8B C1B H1B 118.2 . . ?
B9B C1B H1B 117.7 . . ?
B9B C1B B7B 114.3(6) . . ?
B9B C1B B8B 62.6(5) . . ?
B10B C1B H1B 117.0 . . ?
B10B C1B B7B 115.3(6) . . ?
B10B C1B B8B 115.1(6) . . ?
B10B C1B B9B 63.2(5) . . ?
B11B C1B H1B 117.8 . . ?
B11B C1B B7B 62.8(5) . . ?
B11B C1B B8B 114.0(6) . . ?
B11B C1B B9B 114.8(6) . . ?
B11B C1B B10B 62.9(5) . . ?
C3B C2B B1B 178.6(8) . . ?
C2B C3B C4B 174.5(7) . . ?
C3B C4B C9B 121.7(6) . . ?
C5B C4B C3B 123.9(6) . . ?
C5B C4B C9B 114.5(6) . . ?
C4B C5B H5B 118.2 . . ?
C4B C5B C6B 123.6(6) . . ?
C6B C5B H5B 118.2 . . ?
C5B C6B H6B 118.1 . . ?
C7B C6B C5B 123.7(6) . . ?
C7B C6B H6B 118.1 . . ?
C6B C7B C8B 114.3(6) . . ?
C6B C7B C10B 121.5(6) . . ?
C8B C7B C10B 124.2(6) . . ?
N2B C8B C7B 125.0(6) . . ?
N2B C8B C9B 112.6(6) . . ?
C9B C8B C7B 122.3(6) . . ?
N3B C9B C4B 125.0(6) . . ?
N3B C9B C8B 113.5(6) . . ?
C8B C9B C4B 121.5(6) . . ?
C11B C10B C7B 121.5(6) . . ?
C11B C10B C15B 116.0(6) . . ?
C15B C10B C7B 122.3(6) . . ?
C10B C11B H11D 118.2 . . ?
C12B C11B C10B 123.7(7) . . ?
C12B C11B H11D 118.2 . . ?
C11B C12B H12B 120.1 . . ?
C11B C12B C13B 119.8(7) . . ?
C13B C12B H12B 120.1 . . ?
N1B C13B C14B 120.2(6) . . ?
C12B C13B N1B 121.0(6) . . ?
C12B C13B C14B 118.7(6) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B C13B 118.9(6) . . ?
C15B C14B H14B 120.6 . . ?
C10B C15B H15B 118.7 . . ?
C14B C15B C10B 122.6(7) . . ?
C14B C15B H15B 118.7 . . ?
C17B C16B N1B 117.5(6) . . ?
C21B C16B N1B 120.6(7) . . ?
C21B C16B C17B 121.9(7) . . ?
C16B C17B H17B 120.8 . . ?
C18B C17B C16B 118.3(7) . . ?
C18B C17B H17B 120.8 . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C19B 120.5(7) . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B H19B 121.2 . . ?
C20B C19B C18B 117.6(8) . . ?
C20B C19B H19B 121.2 . . ?
C19B C20B H20B 118.4 . . ?
C21B C20B C19B 123.1(8) . . ?
C21B C20B H20B 118.4 . . ?
C16B C21B H21B 120.7 . . ?
C20B C21B C16B 118.5(8) . . ?
C20B C21B H21B 120.7 . . ?
C23B C22B N1B 122.1(6) . . ?
C23B C22B C27B 119.9(7) . . ?
C27B C22B N1B 117.9(7) . . ?
C22B C23B H23B 121.4 . . ?
C22B C23B C24B 117.2(8) . . ?
C24B C23B H23B 121.4 . . ?
C23B C24B H24B 118.8 . . ?
C25B C24B C23B 122.4(9) . . ?
C25B C24B H24B 118.8 . . ?
C24B C25B H25B 119.2 . . ?
C24B C25B C26B 121.5(8) . . ?
C26B C25B H25B 119.2 . . ?
C25B C26B H26B 119.8 . . ?
C25B C26B C27B 120.3(8) . . ?
C27B C26B H26B 119.8 . . ?
C22B C27B H27B 120.8 . . ?
C26B C27B C22B 118.4(9) . . ?
C26B C27B H27B 120.8 . . ?
C2B B1B B2B 121.7(6) . . ?
C2B B1B B3B 124.9(6) . . ?
C2B B1B B4B 122.5(6) . . ?
C2B B1B B5B 121.6(6) . . ?
C2B B1B B6B 119.6(6) . . ?
B2B B1B B3B 59.7(5) . . ?
B2B B1B B6B 59.5(4) . . ?
B3B B1B B6B 106.9(5) . . ?
B4B B1B B2B 108.6(5) . . ?
B4B B1B B3B 60.0(5) . . ?
B4B B1B B6B 108.5(5) . . ?
B5B B1B B2B 106.6(6) . . ?
B5B B1B B3B 106.3(5) . . ?
B5B B1B B4B 60.0(5) . . ?
B5B B1B B6B 59.5(4) . . ?
B1B B2B H2B 121.5 . . ?
B3B B2B B1B 60.2(4) . . ?
B3B B2B H2B 122.0 . . ?
B3B B2B B6B 108.3(5) . . ?
B6B B2B B1B 60.9(4) . . ?
B6B B2B H2B 121.7 . . ?
B7B B2B B1B 107.3(6) . . ?
B7B B2B H2B 122.3 . . ?
B7B B2B B3B 58.9(5) . . ?
B7B B2B B6B 107.4(6) . . ?
B7B B2B B11B 60.2(5) . . ?
B11B B2B B1B 107.5(6) . . ?
B11B B2B H2B 122.4 . . ?
B11B B2B B3B 107.1(6) . . ?
B11B B2B B6B 58.8(4) . . ?
B1B B3B H3B 122.1 . . ?
B1B B3B B4B 60.0(4) . . ?
B2B B3B B1B 60.1(5) . . ?
B2B B3B H3B 121.7 . . ?
B2B B3B B4B 108.9(6) . . ?
B4B B3B H3B 120.7 . . ?
B7B B3B B1B 107.7(6) . . ?
B7B B3B B2B 59.4(5) . . ?
B7B B3B H3B 121.4 . . ?
B7B B3B B4B 109.5(6) . . ?
B8B B3B B1B 107.9(6) . . ?
B8B B3B B2B 108.1(6) . . ?
B8B B3B H3B 121.4 . . ?
B8B B3B B4B 60.7(5) . . ?
B8B B3B B7B 60.7(5) . . ?
B1B B4B B3B 60.0(5) . . ?
B1B B4B H4B 122.2 . . ?
B1B B4B B9B 105.8(6) . . ?
B3B B4B H4B 123.1 . . ?
B3B B4B B9B 104.9(6) . . ?
B5B B4B B1B 59.8(4) . . ?
B5B B4B B3B 106.2(6) . . ?
B5B B4B H4B 123.3 . . ?
B5B B4B B9B 57.9(4) . . ?
B8B B4B B1B 105.7(6) . . ?
B8B B4B B3B 57.9(5) . . ?
B8B B4B H4B 123.8 . . ?
B8B B4B B5B 104.7(6) . . ?
B8B B4B B9B 59.0(5) . . ?
B9B B4B H4B 123.6 . . ?
B1B B5B B4B 60.1(4) . . ?
B1B B5B H5BA 121.3 . . ?
B4B B5B H5BA 119.9 . . ?
B6B B5B B1B 61.0(4) . . ?
B6B B5B B4B 109.9(5) . . ?
B6B B5B H5BA 121.4 . . ?
B9B B5B B1B 108.9(5) . . ?
B9B B5B B4B 61.6(5) . . ?
B9B B5B H5BA 121.1 . . ?
B9B B5B B6B 108.3(6) . . ?
B9B B5B B10B 60.6(5) . . ?
B10B B5B B1B 108.9(5) . . ?
B10B B5B B4B 110.6(6) . . ?
B10B B5B H5BA 121.0 . . ?
B10B B5B B6B 59.4(5) . . ?
B1B B6B H6BA 122.1 . . ?
B2B B6B B1B 59.6(4) . . ?
B2B B6B H6BA 122.2 . . ?
B5B B6B B1B 59.5(4) . . ?
B5B B6B B2B 106.7(6) . . ?
B5B B6B H6BA 122.7 . . ?
B10B B6B B1B 107.8(6) . . ?
B10B B6B B2B 107.9(5) . . ?
B10B B6B B5B 59.7(4) . . ?
B10B B6B H6BA 121.4 . . ?
B11B B6B B1B 107.0(5) . . ?
B11B B6B B2B 59.5(4) . . ?
B11B B6B B5B 106.7(6) . . ?
B11B B6B H6BA 122.4 . . ?
B11B B6B B10B 60.1(5) . . ?
C1B B7B B2B 105.1(6) . . ?
C1B B7B B3B 105.5(6) . . ?
C1B B7B H7B 124.6 . . ?
C1B B7B B8B 59.5(5) . . ?
C1B B7B B11B 58.0(5) . . ?
B2B B7B H7B 121.5 . . ?
B2B B7B B8B 108.9(5) . . ?
B2B B7B B11B 60.1(5) . . ?
B3B B7B B2B 61.7(5) . . ?
B3B B7B H7B 121.5 . . ?
B3B B7B B8B 59.5(5) . . ?
B3B B7B B11B 109.1(6) . . ?
B8B B7B H7B 121.3 . . ?
B8B B7B B11B 108.1(6) . . ?
B11B B7B H7B 121.6 . . ?
C1B B8B B3B 105.0(6) . . ?
C1B B8B B4B 106.1(6) . . ?
C1B B8B B7B 58.5(5) . . ?
C1B B8B H8B 124.9 . . ?
C1B B8B B9B 58.2(5) . . ?
B3B B8B B4B 61.4(5) . . ?
B3B B8B B7B 59.8(5) . . ?
B3B B8B H8B 121.6 . . ?
B3B B8B B9B 109.5(6) . . ?
B4B B8B H8B 120.7 . . ?
B7B B8B B4B 109.4(6) . . ?
B7B B8B H8B 121.6 . . ?
B7B B8B B9B 107.8(6) . . ?
B9B B8B B4B 61.3(5) . . ?
B9B B8B H8B 121.1 . . ?
C1B B9B B4B 105.6(6) . . ?
C1B B9B B5B 104.2(6) . . ?
C1B B9B B8B 59.2(5) . . ?
C1B B9B H9B 124.8 . . ?
C1B B9B B10B 58.3(5) . . ?
B4B B9B H9B 121.4 . . ?
B5B B9B B4B 60.5(5) . . ?
B5B B9B B8B 107.3(6) . . ?
B5B B9B H9B 122.7 . . ?
B5B B9B B10B 60.4(5) . . ?
B8B B9B B4B 59.7(5) . . ?
B8B B9B H9B 121.8 . . ?
B8B B9B B10B 108.2(6) . . ?
B10B B9B B4B 109.6(6) . . ?
B10B B9B H9B 120.9 . . ?
C1B B10B B5B 103.4(6) . . ?
C1B B10B B6B 104.2(6) . . ?
C1B B10B B9B 58.5(5) . . ?
C1B B10B H10B 125.4 . . ?
C1B B10B B11B 58.1(5) . . ?
B5B B10B B9B 59.1(5) . . ?
B5B B10B H10B 123.0 . . ?
B6B B10B B5B 60.9(4) . . ?
B6B B10B B9B 108.2(6) . . ?
B6B B10B H10B 122.0 . . ?
B9B B10B H10B 121.8 . . ?
B11B B10B B5B 106.9(6) . . ?
B11B B10B B6B 59.3(4) . . ?
B11B B10B B9B 107.1(6) . . ?
B11B B10B H10B 122.4 . . ?
C1B B11B B2B 105.7(6) . . ?
C1B B11B B6B 105.8(6) . . ?
C1B B11B B7B 59.1(5) . . ?
C1B B11B B10B 58.9(5) . . ?
C1B B11B H11E 124.4 . . ?
B2B B11B B7B 59.7(5) . . ?
B2B B11B B10B 110.1(6) . . ?
B2B B11B H11E 121.3 . . ?
B6B B11B B2B 61.7(4) . . ?
B6B B11B B7B 109.3(6) . . ?
B6B B11B B10B 60.6(5) . . ?
B6B B11B H11E 121.2 . . ?
B7B B11B H11E 121.2 . . ?
B10B B11B B7B 108.9(6) . . ?
B10B B11B H11E 120.6 . . ?
N2C S1C N3C 100.3(3) . . ?
C13C N1C C16C 119.2(6) . . ?
C13C N1C C22C 123.3(6) . . ?
C22C N1C C16C 114.2(6) . . ?
C8C N2C S1C 107.0(5) . . ?
C9C N3C S1C 106.1(5) . . ?
B7C C1C H1C 117.2 . . ?
B7C C1C B8C 63.8(7) . . ?
B7C C1C B11C 62.3(6) . . ?
B8C C1C H1C 116.5 . . ?
B9C C1C H1C 116.2 . . ?
B9C C1C B7C 116.6(7) . . ?
B9C C1C B8C 63.4(6) . . ?
B9C C1C B10C 64.1(6) . . ?
B9C C1C B11C 115.8(7) . . ?
B10C C1C H1C 117.2 . . ?
B10C C1C B7C 114.9(6) . . ?
B10C C1C B8C 116.4(7) . . ?
B10C C1C B11C 62.3(6) . . ?
B11C C1C H1C 117.9 . . ?
B11C C1C B8C 115.5(7) . . ?
C3C C2C B1C 177.9(8) . . ?
C2C C3C C4C 174.8(8) . . ?
C5C C4C C3C 119.8(7) . . ?
C5C C4C C9C 117.3(6) . . ?
C9C C4C C3C 122.8(7) . . ?
C4C C5C H5C 119.2 . . ?
C4C C5C C6C 121.5(7) . . ?
C6C C5C H5C 119.2 . . ?
C5C C6C H6C 118.8 . . ?
C7C C6C C5C 122.5(7) . . ?
C7C C6C H6C 118.8 . . ?
C6C C7C C8C 117.1(7) . . ?
C6C C7C C10C 119.1(7) . . ?
C8C C7C C10C 123.7(6) . . ?
N2C C8C C7C 126.7(7) . . ?
N2C C8C C9C 112.9(7) . . ?
C9C C8C C7C 120.4(6) . . ?
N3C C9C C4C 125.0(7) . . ?
N3C C9C C8C 113.8(6) . . ?
C8C C9C C4C 121.2(7) . . ?
C11C C10C C7C 120.7(7) . . ?
C11C C10C C15C 117.3(7) . . ?
C15C C10C C7C 122.1(7) . . ?
C10C C11C H11F 119.2 . . ?
C10C C11C C12C 121.7(7) . . ?
C12C C11C H11F 119.2 . . ?
C11C C12C H12C 119.6 . . ?
C11C C12C C13C 120.8(7) . . ?
C13C C12C H12C 119.6 . . ?
N1C C13C C12C 120.9(6) . . ?
C14C C13C N1C 121.8(6) . . ?
C14C C13C C12C 117.2(6) . . ?
C13C C14C H14C 119.2 . . ?
C13C C14C C15C 121.5(6) . . ?
C15C C14C H14C 119.2 . . ?
C10C C15C H15C 119.3 . . ?
C14C C15C C10C 121.4(6) . . ?
C14C C15C H15C 119.3 . . ?
C17C C16C N1C 120.3(7) . . ?
C17C C16C C21C 118.7(7) . . ?
C21C C16C N1C 120.9(7) . . ?
C16C C17C H17C 119.5 . . ?
C16C C17C C18C 121.0(7) . . ?
C18C C17C H17C 119.5 . . ?
C17C C18C H18C 120.3 . . ?
C17C C18C C19C 119.4(8) . . ?
C19C C18C H18C 120.3 . . ?
C18C C19C H19C 120.5 . . ?
C20C C19C C18C 118.9(8) . . ?
C20C C19C H19C 120.6 . . ?
C19C C20C H20C 118.7 . . ?
C19C C20C C21C 122.5(8) . . ?
C21C C20C H20C 118.7 . . ?
C16C C21C H21C 120.3 . . ?
C20C C21C C16C 119.4(8) . . ?
C20C C21C H21C 120.3 . . ?
N1C C22C C23C 121.3(6) . . ?
C27C C22C N1C 120.4(7) . . ?
C27C C22C C23C 118.2(7) . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C C22C 120.1(9) . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C H24C 119.5 . . ?
C23C C24C C25C 120.9(10) . . ?
C25C C24C H24C 119.5 . . ?
C24C C25C H25C 120.5 . . ?
C26C C25C C24C 119.0(8) . . ?
C26C C25C H25C 120.5 . . ?
C25C C26C H26C 119.8 . . ?
C25C C26C C27C 120.4(8) . . ?
C27C C26C H26C 119.8 . . ?
C22C C27C C26C 121.3(9) . . ?
C22C C27C H27C 119.4 . . ?
C26C C27C H27C 119.4 . . ?
C2C B1C B2C 121.3(6) . . ?
C2C B1C B3C 120.9(6) . . ?
C2C B1C B4C 120.5(6) . . ?
C2C B1C B5C 122.0(6) . . ?
C2C B1C B6C 122.0(6) . . ?
B3C B1C B2C 60.5(5) . . ?
B3C B1C B6C 108.4(6) . . ?
B4C B1C B2C 108.6(6) . . ?
B4C B1C B3C 59.4(6) . . ?
B4C B1C B6C 109.6(6) . . ?
B5C B1C B2C 108.6(6) . . ?
B5C B1C B3C 107.9(6) . . ?
B5C B1C B4C 60.7(5) . . ?
B5C B1C B6C 60.9(5) . . ?
B6C B1C B2C 59.9(5) . . ?
B1C B2C H2C 122.6 . . ?
B1C B2C B3C 59.2(5) . . ?
B3C B2C H2C 122.4 . . ?
B6C B2C B1C 59.8(5) . . ?
B6C B2C H2C 121.8 . . ?
B6C B2C B3C 107.3(7) . . ?
B6C B2C B7C 107.6(7) . . ?
B7C B2C B1C 106.9(7) . . ?
B7C B2C H2C 122.1 . . ?
B7C B2C B3C 59.8(5) . . ?
B11C B2C B1C 106.6(7) . . ?
B11C B2C H2C 122.6 . . ?
B11C B2C B3C 106.6(6) . . ?
B11C B2C B6C 59.8(5) . . ?
B11C B2C B7C 59.4(5) . . ?
B1C B3C B2C 60.3(5) . . ?
B1C B3C H3C 121.8 . . ?
B1C B3C B7C 107.9(6) . . ?
B2C B3C H3C 121.0 . . ?
B4C B3C B1C 60.1(5) . . ?
B4C B3C B2C 109.1(6) . . ?
B4C B3C H3C 121.2 . . ?
B4C B3C B7C 108.9(7) . . ?
B4C B3C B8C 60.4(6) . . ?
B7C B3C B2C 60.0(5) . . ?
B7C B3C H3C 121.5 . . ?
B8C B3C B1C 108.6(8) . . ?
B8C B3C B2C 109.5(7) . . ?
B8C B3C H3C 120.7 . . ?
B8C B3C B7C 60.9(6) . . ?
B1C B4C H4C 121.5 . . ?
B1C B4C B5C 59.6(5) . . ?
B1C B4C B8C 108.9(7) . . ?
B1C B4C B9C 107.6(6) . . ?
B3C B4C B1C 60.6(5) . . ?
B3C B4C H4C 121.5 . . ?
B3C B4C B5C 108.0(7) . . ?
B3C B4C B8C 60.2(6) . . ?
B3C B4C B9C 107.9(6) . . ?
B5C B4C H4C 122.0 . . ?
B5C B4C B9C 59.7(5) . . ?
B8C B4C H4C 121.1 . . ?
B8C B4C B5C 108.3(7) . . ?
B8C B4C B9C 60.2(6) . . ?
B9C B4C H4C 122.1 . . ?
B1C B5C B4C 59.7(5) . . ?
B1C B5C H5CA 122.1 . . ?
B1C B5C B6C 60.1(5) . . ?
B1C B5C B9C 108.1(7) . . ?
B1C B5C B10C 107.5(7) . . ?
B4C B5C H5CA 121.7 . . ?
B4C B5C B6C 108.1(7) . . ?
B6C B5C H5CA 121.5 . . ?
B9C B5C B4C 60.3(5) . . ?
B9C B5C H5CA 121.2 . . ?
B9C B5C B6C 108.7(7) . . ?
B10C B5C B4C 108.1(7) . . ?
B10C B5C H5CA 121.9 . . ?
B10C B5C B6C 59.7(5) . . ?
B10C B5C B9C 60.5(5) . . ?
B1C B6C B2C 60.3(5) . . ?
B1C B6C B5C 59.0(5) . . ?
B1C B6C H6CA 122.4 . . ?
B2C B6C B5C 107.5(6) . . ?
B2C B6C H6CA 121.6 . . ?
B5C B6C H6CA 122.4 . . ?
B10C B6C B1C 106.5(6) . . ?
B10C B6C B2C 107.3(6) . . ?
B10C B6C B5C 59.5(5) . . ?
B10C B6C H6CA 122.5 . . ?
B11C B6C B1C 107.0(6) . . ?
B11C B6C B2C 59.7(5) . . ?
B11C B6C B5C 106.7(6) . . ?
B11C B6C H6CA 122.5 . . ?
B11C B6C B10C 59.3(5) . . ?
C1C B7C B2C 104.4(7) . . ?
C1C B7C B3C 102.8(8) . . ?
C1C B7C H7C 125.4 . . ?
C1C B7C B8C 58.4(7) . . ?
C1C B7C B11C 59.1(5) . . ?
B2C B7C H7C 122.2 . . ?
B2C B7C B8C 108.1(7) . . ?
B3C B7C B2C 60.2(5) . . ?
B3C B7C H7C 123.5 . . ?
B3C B7C B8C 58.9(6) . . ?
B8C B7C H7C 121.5 . . ?
B11C B7C B2C 59.7(5) . . ?
B11C B7C B3C 107.2(6) . . ?
B11C B7C H7C 121.3 . . ?
B11C B7C B8C 108.4(9) . . ?
C1C B8C B3C 103.2(7) . . ?
C1C B8C B4C 103.3(7) . . ?
C1C B8C B7C 57.8(6) . . ?
C1C B8C H8C 126.2 . . ?
C1C B8C B9C 57.5(6) . . ?
B3C B8C B4C 59.4(6) . . ?
B3C B8C B7C 60.1(6) . . ?
B3C B8C H8C 122.8 . . ?
B3C B8C B9C 107.4(7) . . ?
B4C B8C B7C 107.4(7) . . ?
B4C B8C H8C 122.7 . . ?
B4C B8C B9C 60.4(6) . . ?
B7C B8C H8C 121.9 . . ?
B9C B8C B7C 106.7(7) . . ?
B9C B8C H8C 121.9 . . ?
C1C B9C B4C 103.7(7) . . ?
C1C B9C B5C 103.9(7) . . ?
C1C B9C B8C 59.1(6) . . ?
C1C B9C H9C 125.3 . . ?
C1C B9C B10C 58.1(5) . . ?
B4C B9C H9C 123.0 . . ?
B4C B9C B10C 107.3(6) . . ?
B5C B9C B4C 60.1(5) . . ?
B5C B9C B8C 108.0(7) . . ?
B5C B9C H9C 122.5 . . ?
B5C B9C B10C 59.7(5) . . ?
B8C B9C B4C 59.4(6) . . ?
B8C B9C H9C 121.3 . . ?
B8C B9C B10C 108.0(8) . . ?
B10C B9C H9C 121.8 . . ?
C1C B10C B5C 103.8(6) . . ?
C1C B10C B6C 105.4(7) . . ?
C1C B10C B9C 57.8(6) . . ?
C1C B10C H10C 125.1 . . ?
C1C B10C B11C 59.4(5) . . ?
B5C B10C B6C 60.8(5) . . ?
B5C B10C B9C 59.8(5) . . ?
B5C B10C H10C 122.6 . . ?
B6C B10C B9C 109.0(6) . . ?
B6C B10C H10C 121.5 . . ?
B9C B10C H10C 121.5 . . ?
B11C B10C B5C 108.4(6) . . ?
B11C B10C B6C 60.2(5) . . ?
B11C B10C B9C 108.3(7) . . ?
B11C B10C H10C 121.0 . . ?
C1C B11C B2C 105.0(6) . . ?
C1C B11C B6C 104.8(6) . . ?
C1C B11C B7C 58.6(6) . . ?
C1C B11C B10C 58.3(5) . . ?
C1C B11C H11G 125.3 . . ?
B2C B11C B6C 60.5(5) . . ?
B2C B11C H11G 121.7 . . ?
B6C B11C H11G 121.7 . . ?
B7C B11C B2C 60.9(5) . . ?
B7C B11C B6C 109.5(6) . . ?
B7C B11C H11G 120.7 . . ?
B10C B11C B2C 108.9(6) . . ?
B10C B11C B6C 60.5(5) . . ?
B10C B11C B7C 108.5(7) . . ?
B10C B11C H11G 121.2 . . ?
C30 N4 C28 109.9(6) . . ?
C30 N4 C32 112.6(7) . . ?
C32 N4 C28 103.2(7) . . ?
C34 N4 C28 110.6(7) . . ?
C34 N4 C30 107.7(8) . . ?
C34 N4 C32 112.9(9) . . ?
N4 C28 H28A 108.5 . . ?
N4 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 N4 115.1(7) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 108.4 . . ?
N4 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 N4 115.4(8) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 108.8 . . ?
N4 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 N4 114.0(9) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 107.9 . . ?
N4 C34 H34B 107.9 . . ?
N4 C34 C35 117.8(9) . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N5 C38 106.0(8) . . ?
C40 N5 C36 110.2(7) . . ?
C40 N5 C38 113.8(8) . . ?
C42 N5 C36 111.0(12) . . ?
C42 N5 C38 113.8(9) . . ?
C42 N5 C40 102.1(11) . . ?
N5 C36 H36A 108.2 . . ?
N5 C36 H36B 108.2 . . ?
N5 C36 C37 116.3(11) . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 108.3 . . ?
N5 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 N5 116.0(10) . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 108.7 . . ?
N5 C40 H40B 108.7 . . ?
N5 C40 C41 114.1(9) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 104.2 . . ?
N5 C42 H42B 104.2 . . ?
H42A C42 H42B 105.5 . . ?
C43 C42 N5 132.0(16) . . ?
C43 C42 H42A 104.2 . . ?
C43 C42 H42B 104.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 N6 C44 109.1(5) . . ?
C46 N6 C48 111.1(6) . . ?
C48 N6 C44 104.5(6) . . ?
C50 N6 C44 111.5(6) . . ?
C50 N6 C46 109.2(5) . . ?
C50 N6 C48 111.2(6) . . ?
N6 C44 H44A 108.6 . . ?
N6 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 N6 114.7(7) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46A 107.8 . . ?
N6 C46 H46B 107.8 . . ?
H46A C46 H46B 107.2 . . ?
C47 C46 N6 117.9(6) . . ?
C47 C46 H46A 107.8 . . ?
C47 C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 108.8 . . ?
N6 C48 H48B 108.8 . . ?
N6 C48 C49 113.6(7) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
N6 C50 H50A 107.7 . . ?
N6 C50 H50B 107.7 . . ?
C51 C50 N6 118.3(7) . . ?
C51 C50 H50A 107.7 . . ?
C51 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C58 N7 C54 105.9(5) . . ?
C52 N7 C58 111.4(6) . . ?
C52 N7 C54 110.8(5) . . ?
C56 N7 C58 110.4(6) . . ?
C56 N7 C52 107.5(6) . . ?
C56 N7 C54 110.9(6) . . ?
N7 C58 H58A 108.2 . . ?
N7 C58 H58B 108.2 . . ?
H58A C58 H58B 107.4 . . ?
C59 C58 N7 116.2(6) . . ?
C59 C58 H58A 108.2 . . ?
C59 C58 H58B 108.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C52 H52A 108.5 . . ?
N7 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 N7 115.2(7) . . ?
C53 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 H54A 108.3 . . ?
N7 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 N7 115.9(6) . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 H56A 108.3 . . ?
N7 C56 H56B 108.3 . . ?
N7 C56 C57 116.1(7) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

_smtbx_masks_special_details     ?
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 -0.063 -0.001 -0.001 401.7 77.2 ?
2 0.063 0.001 0.499 401.7 77.5 ?
3 0.109 0.687 0.773 8.0 0.0 ?
4 0.437 0.501 -0.001 401.7 77.3 ?
5 0.391 0.188 0.273 8.0 0.0 ?
6 0.563 0.499 0.499 401.7 77.3 ?
7 0.609 0.812 0.773 8.0 0.0 ?
8 0.891 0.312 0.273 8.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
