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

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

data_ygt017
_database_code_depnum_ccdc_archive 'CCDC 2232778'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C42 H32 N4 O2 S'
_chemical_formula_moiety         'C42 H32 N4 O2 S'
_chemical_formula_weight         656.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.62224(9)
_cell_length_b                   14.66776(11)
_cell_length_c                   21.05256(16)
_cell_angle_alpha                100.6593(6)
_cell_angle_beta                 91.6602(6)
_cell_angle_gamma                109.9863(7)
_cell_volume                     3297.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25330
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      74.73
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376.00
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.885

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            46430
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         4.068
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12036
_reflns_number_gt                10658
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1362
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12036
_refine_ls_number_parameters     883
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0715P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.32229(5) 0.26814(4) 0.10114(2) 0.05102(14) Uani 1 1 d . . . . .
S2 S 1.05302(6) 0.79167(5) 0.40834(3) 0.0737(2) Uani 1 1 d . . . . .
O1 O 0.58935(12) 0.64008(12) 0.04075(7) 0.0562(4) Uani 1 1 d . . . . .
O2 O 0.05042(15) -0.21434(10) -0.19861(8) 0.0618(4) Uani 1 1 d . . . . .
O3 O 0.95731(14) 0.35896(12) 0.45595(7) 0.0578(4) Uani 1 1 d . . . . .
O4 O 1.33992(14) 1.16517(10) 0.74587(7) 0.0552(3) Uani 1 1 d . . . . .
N1 N 0.10431(13) 0.50336(10) 0.10079(7) 0.0368(3) Uani 1 1 d . . . . .
N2 N -0.08546(13) 0.39380(11) 0.10082(7) 0.0395(3) Uani 1 1 d . . . . .
N3 N 0.23555(15) 0.33376(12) 0.10618(7) 0.0465(4) Uani 1 1 d . . . . .
N4 N 0.25533(14) 0.18279(11) 0.03787(7) 0.0431(3) Uani 1 1 d . . . . .
N5 N 0.63597(13) 0.55632(11) 0.41861(7) 0.0392(3) Uani 1 1 d . . . . .
N6 N 0.54968(13) 0.67207(11) 0.42040(7) 0.0412(3) Uani 1 1 d . . . . .
N7 N 0.90885(16) 0.72907(13) 0.40589(8) 0.0561(4) Uani 1 1 d . . . . .
N8 N 1.07952(16) 0.86317(14) 0.47891(8) 0.0556(4) Uani 1 1 d . . . . .
C1 C 0.03825(15) 0.55522(13) 0.13612(8) 0.0356(3) Uani 1 1 d . . . . .
C2 C 0.07073(16) 0.65710(13) 0.16864(8) 0.0379(4) Uani 1 1 d . . . . .
C3 C 0.18480(18) 0.73209(14) 0.16775(9) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.2458 0.7165 0.1445 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2083(2) 0.82784(15) 0.20034(11) 0.0544(5) Uani 1 1 d . . . . .
H4 H 0.2851 0.8771 0.1995 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1189(2) 0.85181(15) 0.23447(11) 0.0579(5) Uani 1 1 d . . . . .
H5 H 0.1353 0.9173 0.2568 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0068(2) 0.78062(15) 0.23584(10) 0.0509(5) Uani 1 1 d . . . . .
H6 H -0.0530 0.7986 0.2588 0.061 Uiso 1 1 calc R U . . .
C7 C -0.02172(17) 0.68123(13) 0.20382(8) 0.0398(4) Uani 1 1 d . . . . .
C8 C -0.14234(16) 0.60588(13) 0.20617(8) 0.0391(4) Uani 1 1 d . . . . .
C9 C -0.23414(18) 0.62662(15) 0.24243(9) 0.0455(4) Uani 1 1 d . . . . .
H9 H -0.2179 0.6910 0.2669 0.055 Uiso 1 1 calc R U . . .
C10 C -0.34679(18) 0.55444(16) 0.24261(9) 0.0491(5) Uani 1 1 d . . . . .
H10 H -0.4064 0.5703 0.2670 0.059 Uiso 1 1 calc R U . . .
C11 C -0.37386(18) 0.45835(16) 0.20730(10) 0.0496(4) Uani 1 1 d . . . . .
H11 H -0.4512 0.4096 0.2078 0.060 Uiso 1 1 calc R U . . .
C12 C -0.28680(17) 0.43519(15) 0.17176(9) 0.0440(4) Uani 1 1 d . . . . .
H12 H -0.3047 0.3703 0.1479 0.053 Uiso 1 1 calc R U . . .
C13 C -0.17119(16) 0.50770(13) 0.17075(8) 0.0379(4) Uani 1 1 d . . . . .
C14 C -0.07725(15) 0.48534(13) 0.13546(8) 0.0363(3) Uani 1 1 d . . . . .
C15 C 0.02443(16) 0.40702(13) 0.08119(8) 0.0382(4) Uani 1 1 d . . . . .
C16 C 0.05159(16) 0.32521(13) 0.04033(8) 0.0388(4) Uani 1 1 d . . . . .
C17 C 0.14830(16) 0.29129(12) 0.05563(8) 0.0378(4) Uani 1 1 d . . . . .
C18 C 0.15871(15) 0.20350(12) 0.01651(8) 0.0367(4) Uani 1 1 d . . . . .
C19 C 0.07075(15) 0.14631(12) -0.03834(8) 0.0371(4) Uani 1 1 d . . . . .
C20 C -0.01759(17) 0.18452(14) -0.05173(9) 0.0437(4) Uani 1 1 d . . . . .
H20 H -0.0747 0.1515 -0.0884 0.052 Uiso 1 1 calc R U . . .
C21 C -0.02731(17) 0.27089(14) -0.01333(9) 0.0436(4) Uani 1 1 d . . . . .
H21 H -0.0912 0.2919 -0.0253 0.052 Uiso 1 1 calc R U . . .
C22 C 0.07157(16) 0.05225(12) -0.07816(8) 0.0384(4) Uani 1 1 d . . . . .
C23 C 0.17711(18) 0.02894(14) -0.08636(9) 0.0453(4) Uani 1 1 d . . . . .
H23 H 0.2527 0.0741 -0.0649 0.054 Uiso 1 1 calc R U . . .
C24 C 0.17390(19) -0.05941(14) -0.12547(9) 0.0482(4) Uani 1 1 d . . . . .
H24 H 0.2467 -0.0735 -0.1301 0.058 Uiso 1 1 calc R U . . .
C25 C 0.06398(19) -0.12649(13) -0.15755(9) 0.0459(4) Uani 1 1 d . . . . .
C26 C -0.04232(19) -0.10501(15) -0.14924(11) 0.0561(5) Uani 1 1 d . . . . .
H26 H -0.1180 -0.1506 -0.1704 0.067 Uiso 1 1 calc R U . . .
C27 C -0.03819(18) -0.01754(14) -0.11036(11) 0.0517(5) Uani 1 1 d . . . . .
H27 H -0.1115 -0.0045 -0.1054 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1565(2) -0.23993(17) -0.20752(12) 0.0647(6) Uani 1 1 d . . . . .
H28A H 0.1345 -0.3034 -0.2375 0.078 Uiso 1 1 calc R U . . .
H28B H 0.2172 -0.1895 -0.2251 0.078 Uiso 1 1 calc R U . . .
H28C H 0.1905 -0.2445 -0.1661 0.078 Uiso 1 1 calc R U . . .
C29 C 0.23050(15) 0.54038(12) 0.08638(8) 0.0364(3) Uani 1 1 d . . . . .
C30 C 0.32442(16) 0.56058(13) 0.13439(8) 0.0400(4) Uani 1 1 d . . . . .
H30 H 0.3058 0.5512 0.1764 0.048 Uiso 1 1 calc R U . . .
C31 C 0.44565(16) 0.59452(13) 0.12099(8) 0.0400(4) Uani 1 1 d . . . . .
H31 H 0.5094 0.6089 0.1539 0.048 Uiso 1 1 calc R U . . .
C32 C 0.47304(17) 0.60739(14) 0.05877(9) 0.0418(4) Uani 1 1 d . . . . .
C33 C 0.37782(19) 0.58624(16) 0.01054(9) 0.0502(5) Uani 1 1 d . . . . .
H33 H 0.3959 0.5944 -0.0317 0.060 Uiso 1 1 calc R U . . .
C34 C 0.25686(17) 0.55326(15) 0.02446(9) 0.0443(4) Uani 1 1 d . . . . .
H34 H 0.1927 0.5397 -0.0081 0.053 Uiso 1 1 calc R U . . .
C35 C 0.68735(18) 0.65556(19) 0.08892(11) 0.0603(6) Uani 1 1 d . . . . .
H35A H 0.7655 0.6787 0.0709 0.072 Uiso 1 1 calc R U . . .
H35B H 0.6855 0.7048 0.1262 0.072 Uiso 1 1 calc R U . . .
H35C H 0.6774 0.5937 0.1023 0.072 Uiso 1 1 calc R U . . .
C36 C 0.52170(15) 0.50963(13) 0.38287(8) 0.0371(4) Uani 1 1 d . . . . .
C37 C 0.45966(16) 0.40902(13) 0.34906(8) 0.0400(4) Uani 1 1 d . . . . .
C38 C 0.50464(19) 0.33066(14) 0.34811(10) 0.0492(4) Uani 1 1 d . . . . .
H38 H 0.5810 0.3432 0.3710 0.059 Uiso 1 1 calc R U . . .
C39 C 0.4388(2) 0.23691(16) 0.31447(11) 0.0573(5) Uani 1 1 d . . . . .
H39 H 0.4703 0.1857 0.3143 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3258(2) 0.21683(16) 0.28048(11) 0.0592(5) Uani 1 1 d . . . . .
H40 H 0.2813 0.1523 0.2570 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2788(2) 0.29109(15) 0.28110(10) 0.0520(5) Uani 1 1 d . . . . .
H41 H 0.2014 0.2760 0.2586 0.062 Uiso 1 1 calc R U . . .
C42 C 0.34295(16) 0.38884(13) 0.31444(8) 0.0410(4) Uani 1 1 d . . . . .
C43 C 0.29153(16) 0.46700(14) 0.31397(8) 0.0396(4) Uani 1 1 d . . . . .
C44 C 0.17770(17) 0.44923(16) 0.27888(9) 0.0463(4) Uani 1 1 d . . . . .
H44 H 0.1333 0.3855 0.2544 0.056 Uiso 1 1 calc R U . . .
C45 C 0.13099(18) 0.52408(17) 0.28008(9) 0.0500(5) Uani 1 1 d . . . . .
H45 H 0.0546 0.5104 0.2569 0.060 Uiso 1 1 calc R U . . .
C46 C 0.19527(18) 0.61934(17) 0.31505(9) 0.0498(5) Uani 1 1 d . . . . .
H46 H 0.1631 0.6700 0.3149 0.060 Uiso 1 1 calc R U . . .
C47 C 0.30582(17) 0.63937(15) 0.34980(9) 0.0449(4) Uani 1 1 d . . . . .
H47 H 0.3489 0.7038 0.3738 0.054 Uiso 1 1 calc R U . . .
C48 C 0.35510(15) 0.56434(13) 0.34977(8) 0.0383(4) Uani 1 1 d . . . . .
C49 C 0.47188(15) 0.58297(13) 0.38454(8) 0.0374(4) Uani 1 1 d . . . . .
C50 C 0.64704(16) 0.65407(13) 0.43999(9) 0.0403(4) Uani 1 1 d . . . . .
C51 C 0.75266(16) 0.72999(13) 0.48222(9) 0.0410(4) Uani 1 1 d . . . . .
C52 C 0.87383(17) 0.76317(14) 0.46312(8) 0.0418(4) Uani 1 1 d . . . . .
C53 C 0.97142(17) 0.84135(13) 0.50475(9) 0.0411(4) Uani 1 1 d . . . . .
C54 C 0.95045(17) 0.88928(13) 0.56712(8) 0.0398(4) Uani 1 1 d . . . . .
C55 C 0.83119(18) 0.85618(15) 0.58195(9) 0.0470(4) Uani 1 1 d . . . . .
H55 H 0.8123 0.8867 0.6216 0.056 Uiso 1 1 calc R U . . .
C56 C 0.73465(18) 0.77860(15) 0.54100(10) 0.0471(4) Uani 1 1 d . . . . .
H56 H 0.6552 0.7597 0.5547 0.057 Uiso 1 1 calc R U . . .
C57 C 1.05120(17) 0.96598(13) 0.61249(8) 0.0400(4) Uani 1 1 d . . . . .
C58 C 1.14995(18) 1.03499(13) 0.59126(9) 0.0441(4) Uani 1 1 d . . . . .
H58 H 1.1512 1.0348 0.5466 0.053 Uiso 1 1 calc R U . . .
C59 C 1.24619(18) 1.10366(14) 0.63407(9) 0.0457(4) Uani 1 1 d . . . . .
H59 H 1.3112 1.1499 0.6186 0.055 Uiso 1 1 calc R U . . .
C60 C 1.24626(18) 1.10389(13) 0.70006(9) 0.0435(4) Uani 1 1 d . . . . .
C61 C 1.14717(19) 1.03784(14) 0.72260(9) 0.0468(4) Uani 1 1 d . . . . .
H61 H 1.1454 1.0394 0.7674 0.056 Uiso 1 1 calc R U . . .
C62 C 1.05155(18) 0.97009(14) 0.67963(9) 0.0446(4) Uani 1 1 d . . . . .
H62 H 0.9852 0.9257 0.6956 0.054 Uiso 1 1 calc R U . . .
C63 C 1.4502(2) 1.22183(16) 0.72347(11) 0.0608(5) Uani 1 1 d . . . . .
H63A H 1.5089 1.2619 0.7604 0.073 Uiso 1 1 calc R U . . .
H63B H 1.4844 1.1777 0.6971 0.073 Uiso 1 1 calc R U . . .
H63C H 1.4328 1.2647 0.6976 0.073 Uiso 1 1 calc R U . . .
C64 C 0.72515(16) 0.51132(13) 0.42963(9) 0.0396(4) Uani 1 1 d . . . . .
C65 C 0.72794(18) 0.47325(15) 0.48486(10) 0.0486(4) Uani 1 1 d . . . . .
H65 H 0.6760 0.4815 0.5171 0.058 Uiso 1 1 calc R U . . .
C66 C 0.8070(2) 0.42318(17) 0.49251(10) 0.0534(5) Uani 1 1 d . . . . .
H66 H 0.8091 0.3974 0.5301 0.064 Uiso 1 1 calc R U . . .
C67 C 0.88365(17) 0.41080(14) 0.44463(9) 0.0453(4) Uani 1 1 d . . . . .
C68 C 0.88169(17) 0.44975(14) 0.38990(9) 0.0436(4) Uani 1 1 d . . . . .
H68 H 0.9343 0.4424 0.3578 0.052 Uiso 1 1 calc R U . . .
C69 C 0.80173(17) 0.49982(14) 0.38242(9) 0.0421(4) Uani 1 1 d . . . . .
H69 H 0.7998 0.5260 0.3450 0.051 Uiso 1 1 calc R U . . .
C70 C 1.0342(2) 0.34345(19) 0.40671(12) 0.0623(6) Uani 1 1 d . . . . .
H70A H 1.0820 0.3061 0.4199 0.075 Uiso 1 1 calc R U . . .
H70B H 0.9836 0.3067 0.3664 0.075 Uiso 1 1 calc R U . . .
H70C H 1.0893 0.4070 0.4003 0.075 Uiso 1 1 calc R U . . .
C71 C 0.5976(2) 0.0987(2) -0.04975(15) 0.0731(7) Uani 1 1 d . . . . .
C72 C 0.5210(2) 0.1166(2) -0.09401(16) 0.0752(7) Uani 1 1 d . . . . .
H72 H 0.4974 0.1724 -0.0832 0.090 Uiso 1 1 calc R U . . .
C73 C 0.4793(2) 0.0533(2) -0.15365(17) 0.0805(8) Uani 1 1 d . . . . .
H73 H 0.4269 0.0656 -0.1831 0.097 Uiso 1 1 calc R U . . .
C74 C 0.5146(3) -0.0288(2) -0.17019(16) 0.0819(8) Uani 1 1 d . . . . .
H74 H 0.4862 -0.0724 -0.2107 0.098 Uiso 1 1 calc R U . . .
C75 C 0.5906(3) -0.0451(2) -0.12700(19) 0.0879(9) Uani 1 1 d . . . . .
H75 H 0.6155 -0.1002 -0.1380 0.105 Uiso 1 1 calc R U . . .
C76 C 0.6315(2) 0.0178(2) -0.06749(16) 0.0786(8) Uani 1 1 d . . . . .
H76 H 0.6839 0.0050 -0.0383 0.094 Uiso 1 1 calc R U . . .
C77 C 0.6402(4) 0.1657(3) 0.01548(19) 0.1160(12) Uani 1 1 d . . . . .
H77A H 0.6070 0.2186 0.0193 0.139 Uiso 1 1 calc R U . . .
H77B H 0.6118 0.1282 0.0490 0.139 Uiso 1 1 calc R U . . .
H77C H 0.7293 0.1939 0.0206 0.139 Uiso 1 1 calc R U . . .
C78 C 0.4057(3) 0.9001(2) 0.60676(17) 0.0836(8) Uani 1 1 d . . . . .
C79 C 0.4304(3) 0.8597(3) 0.54683(15) 0.0887(9) Uani 1 1 d . . . . .
H79 H 0.3715 0.8022 0.5214 0.106 Uiso 1 1 calc R U . . .
C80 C 0.5367(4) 0.9019(3) 0.5250(2) 0.1162(13) Uani 1 1 d . . . . .
H80 H 0.5508 0.8726 0.4838 0.139 Uiso 1 1 calc R U . . .
C81 C 0.6283(4) 0.9856(4) 0.5585(3) 0.1248(15) Uani 1 1 d . . . . .
H81 H 0.7019 1.0140 0.5404 0.150 Uiso 1 1 calc R U . . .
C82 C 0.6092(4) 1.0254(3) 0.6178(2) 0.1148(12) Uani 1 1 d . . . . .
H82 H 0.6713 1.0815 0.6425 0.138 Uiso 1 1 calc R U . . .
C83 C 0.4943(4) 0.9834(2) 0.64455(17) 0.0942(10) Uani 1 1 d . . . . .
H83 H 0.4802 1.0117 0.6861 0.113 Uiso 1 1 calc R U . . .
C84 C 0.2934(4) 0.8558(3) 0.6323(3) 0.1343(16) Uani 1 1 d . . . . .
H84A H 0.2928 0.8946 0.6748 0.161 Uiso 1 1 calc R U . . .
H84B H 0.2253 0.8534 0.6035 0.161 Uiso 1 1 calc R U . . .
H84C H 0.2852 0.7890 0.6361 0.161 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.6079(15) . ?
S1 N4 1.6138(16) . ?
S2 N8 1.6057(17) . ?
S2 N7 1.6061(19) . ?
O1 C32 1.362(2) . ?
O1 C35 1.431(2) . ?
O2 C25 1.369(2) . ?
O2 C28 1.414(3) . ?
O3 C67 1.367(2) . ?
O3 C70 1.425(2) . ?
O4 C60 1.368(2) . ?
O4 C63 1.417(3) . ?
N1 C15 1.376(2) . ?
N1 C1 1.394(2) . ?
N1 C29 1.442(2) . ?
N2 C15 1.315(2) . ?
N2 C14 1.375(2) . ?
N3 C17 1.345(2) . ?
N4 C18 1.345(2) . ?
N5 C50 1.381(2) . ?
N5 C36 1.389(2) . ?
N5 C64 1.440(2) . ?
N6 C50 1.318(2) . ?
N6 C49 1.372(2) . ?
N7 C52 1.346(2) . ?
N8 C53 1.344(2) . ?
C1 C14 1.381(2) . ?
C1 C2 1.437(2) . ?
C2 C3 1.407(3) . ?
C2 C7 1.427(2) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.368(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.468(3) . ?
C8 C9 1.413(2) . ?
C8 C13 1.414(2) . ?
C9 C10 1.375(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.404(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.433(2) . ?
C15 C16 1.474(2) . ?
C16 C21 1.364(3) . ?
C16 C17 1.427(2) . ?
C17 C18 1.439(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.372(2) . ?
C19 C22 1.479(2) . ?
C20 C21 1.413(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.389(2) . ?
C22 C27 1.391(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(3) . ?
C26 C27 1.373(3) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.380(2) . ?
C29 C30 1.380(2) . ?
C30 C31 1.381(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9400 . ?
C32 C33 1.391(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C49 1.381(2) . ?
C36 C37 1.435(3) . ?
C37 C38 1.413(2) . ?
C37 C42 1.431(3) . ?
C38 C39 1.366(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.389(3) . ?
C39 H39 0.9400 . ?
C40 C41 1.374(3) . ?
C40 H40 0.9400 . ?
C41 C42 1.404(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.464(2) . ?
C43 C44 1.414(3) . ?
C43 C48 1.414(3) . ?
C44 C45 1.378(3) . ?
C44 H44 0.9400 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9400 . ?
C46 C47 1.371(3) . ?
C46 H46 0.9400 . ?
C47 C48 1.403(2) . ?
C47 H47 0.9400 . ?
C48 C49 1.438(2) . ?
C50 C51 1.474(3) . ?
C51 C56 1.369(3) . ?
C51 C52 1.421(3) . ?
C52 C53 1.432(3) . ?
C53 C54 1.439(2) . ?
C54 C55 1.370(3) . ?
C54 C57 1.479(3) . ?
C55 C56 1.416(3) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.395(3) . ?
C57 C62 1.403(2) . ?
C58 C59 1.383(3) . ?
C58 H58 0.9400 . ?
C59 C60 1.389(3) . ?
C59 H59 0.9400 . ?
C60 C61 1.389(3) . ?
C61 C62 1.377(3) . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 C69 1.379(2) . ?
C64 C65 1.384(3) . ?
C65 C66 1.381(3) . ?
C65 H65 0.9400 . ?
C66 C67 1.392(3) . ?
C66 H66 0.9400 . ?
C67 C68 1.380(3) . ?
C68 C69 1.389(2) . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C76 1.366(4) . ?
C71 C72 1.390(4) . ?
C71 C77 1.492(5) . ?
C72 C73 1.378(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.389(4) . ?
C73 H73 0.9400 . ?
C74 C75 1.358(4) . ?
C74 H74 0.9400 . ?
C75 C76 1.373(5) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 C79 1.373(4) . ?
C78 C83 1.385(5) . ?
C78 C84 1.416(5) . ?
C79 C80 1.318(5) . ?
C79 H79 0.9400 . ?
C80 C81 1.371(6) . ?
C80 H80 0.9400 . ?
C81 C82 1.335(6) . ?
C81 H81 0.9400 . ?
C82 C83 1.445(6) . ?
C82 H82 0.9400 . ?
C83 H83 0.9400 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?

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
N3 S1 N4 101.39(8) . . ?
N8 S2 N7 101.71(9) . . ?
C32 O1 C35 116.54(14) . . ?
C25 O2 C28 117.70(17) . . ?
C67 O3 C70 116.64(14) . . ?
C60 O4 C63 117.44(16) . . ?
C15 N1 C1 106.19(14) . . ?
C15 N1 C29 125.46(14) . . ?
C1 N1 C29 128.35(14) . . ?
C15 N2 C14 104.77(14) . . ?
C17 N3 S1 106.17(12) . . ?
C18 N4 S1 106.31(12) . . ?
C50 N5 C36 106.16(13) . . ?
C50 N5 C64 127.42(15) . . ?
C36 N5 C64 126.40(14) . . ?
C50 N6 C49 104.97(14) . . ?
C52 N7 S2 105.75(14) . . ?
C53 N8 S2 106.18(14) . . ?
C14 C1 N1 104.82(14) . . ?
C14 C1 C2 122.63(15) . . ?
N1 C1 C2 132.55(16) . . ?
C3 C2 C7 119.34(16) . . ?
C3 C2 C1 124.73(15) . . ?
C7 C2 C1 115.93(16) . . ?
C4 C3 C2 120.96(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.37(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.94(18) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.40(17) . . ?
C6 C7 C8 121.08(16) . . ?
C2 C7 C8 121.52(16) . . ?
C9 C8 C13 117.09(17) . . ?
C9 C8 C7 122.88(17) . . ?
C13 C8 C7 120.04(15) . . ?
C10 C9 C8 121.20(18) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.99(17) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.53(19) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.50(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.69(16) . . ?
C12 C13 C14 121.88(16) . . ?
C8 C13 C14 117.41(16) . . ?
N2 C14 C1 111.48(14) . . ?
N2 C14 C13 126.10(16) . . ?
C1 C14 C13 122.31(15) . . ?
N2 C15 N1 112.74(14) . . ?
N2 C15 C16 121.17(16) . . ?
N1 C15 C16 126.04(15) . . ?
C21 C16 C17 116.21(15) . . ?
C21 C16 C15 118.47(15) . . ?
C17 C16 C15 125.02(15) . . ?
N3 C17 C16 125.81(15) . . ?
N3 C17 C18 113.32(15) . . ?
C16 C17 C18 120.86(15) . . ?
N4 C18 C19 126.12(15) . . ?
N4 C18 C17 112.78(15) . . ?
C19 C18 C17 121.09(15) . . ?
C20 C19 C18 115.18(15) . . ?
C20 C19 C22 120.90(16) . . ?
C18 C19 C22 123.91(15) . . ?
C19 C20 C21 123.49(17) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C20 123.07(16) . . ?
C16 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C27 116.95(16) . . ?
C23 C22 C19 123.72(16) . . ?
C27 C22 C19 119.33(16) . . ?
C22 C23 C24 121.72(18) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.99(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O2 C25 C24 125.04(18) . . ?
O2 C25 C26 115.92(18) . . ?
C24 C25 C26 119.03(17) . . ?
C27 C26 C25 120.51(19) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 121.79(18) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.29(16) . . ?
C34 C29 N1 120.02(15) . . ?
C30 C29 N1 119.68(15) . . ?
C29 C30 C31 120.30(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.81(16) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
O1 C32 C31 124.19(16) . . ?
O1 C32 C33 116.27(16) . . ?
C31 C32 C33 119.54(16) . . ?
C34 C33 C32 120.32(16) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C29 C34 C33 119.74(16) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C36 N5 105.16(15) . . ?
C49 C36 C37 123.10(16) . . ?
N5 C36 C37 131.74(15) . . ?
C38 C37 C42 118.99(17) . . ?
C38 C37 C36 125.15(17) . . ?
C42 C37 C36 115.86(15) . . ?
C39 C38 C37 121.01(19) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.35(19) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 117.66(17) . . ?
C41 C42 C43 120.97(17) . . ?
C37 C42 C43 121.37(16) . . ?
C44 C43 C48 117.33(16) . . ?
C44 C43 C42 122.32(17) . . ?
C48 C43 C42 120.34(16) . . ?
C45 C44 C43 120.94(19) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.86(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.87(18) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.42(19) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.56(16) . . ?
C47 C48 C49 122.02(17) . . ?
C43 C48 C49 117.41(15) . . ?
N6 C49 C36 111.29(15) . . ?
N6 C49 C48 126.81(15) . . ?
C36 C49 C48 121.85(16) . . ?
N6 C50 N5 112.41(16) . . ?
N6 C50 C51 122.93(15) . . ?
N5 C50 C51 124.62(15) . . ?
C56 C51 C52 116.41(17) . . ?
C56 C51 C50 119.94(17) . . ?
C52 C51 C50 123.42(16) . . ?
N7 C52 C51 125.57(18) . . ?
N7 C52 C53 113.46(17) . . ?
C51 C52 C53 120.94(16) . . ?
N8 C53 C52 112.88(16) . . ?
N8 C53 C54 125.72(17) . . ?
C52 C53 C54 121.40(16) . . ?
C55 C54 C53 114.94(17) . . ?
C55 C54 C57 122.74(16) . . ?
C53 C54 C57 122.29(16) . . ?
C54 C55 C56 123.73(17) . . ?
C54 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
C51 C56 C55 122.52(18) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C62 117.31(17) . . ?
C58 C57 C54 122.46(16) . . ?
C62 C57 C54 120.21(17) . . ?
C59 C58 C57 121.82(17) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 119.66(18) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
O4 C60 C59 124.16(18) . . ?
O4 C60 C61 116.27(16) . . ?
C59 C60 C61 119.56(18) . . ?
C62 C61 C60 120.30(17) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C57 121.28(18) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
O4 C63 H63A 109.5 . . ?
O4 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O4 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 120.09(16) . . ?
C69 C64 N5 119.36(15) . . ?
C65 C64 N5 120.38(15) . . ?
C66 C65 C64 119.95(17) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.02(17) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
O3 C67 C68 124.19(17) . . ?
O3 C67 C66 115.87(16) . . ?
C68 C67 C66 119.94(16) . . ?
C67 C68 C69 119.76(16) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 120.23(16) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
O3 C70 H70A 109.5 . . ?
O3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.2(3) . . ?
C76 C71 C77 121.2(3) . . ?
C72 C71 C77 120.6(3) . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.1(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 119.1(3) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.7(3) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 121.4(3) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C83 119.6(3) . . ?
C79 C78 C84 121.4(4) . . ?
C83 C78 C84 118.9(4) . . ?
C80 C79 C78 119.8(4) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 124.4(5) . . ?
C79 C80 H80 117.8 . . ?
C81 C80 H80 117.8 . . ?
C82 C81 C80 117.6(4) . . ?
C82 C81 H81 121.2 . . ?
C80 C81 H81 121.2 . . ?
C81 C82 C83 121.0(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C78 C83 C82 117.6(3) . . ?
C78 C83 H83 121.2 . . ?
C82 C83 H83 121.2 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 -1.40(14) . . . . ?
N3 S1 N4 C18 0.76(14) . . . . ?
N8 S2 N7 C52 -0.09(17) . . . . ?
N7 S2 N8 C53 -0.84(17) . . . . ?
C15 N1 C1 C14 0.38(17) . . . . ?
C29 N1 C1 C14 -179.85(15) . . . . ?
C15 N1 C1 C2 -179.97(17) . . . . ?
C29 N1 C1 C2 -0.2(3) . . . . ?
C14 C1 C2 C3 -176.39(16) . . . . ?
N1 C1 C2 C3 4.0(3) . . . . ?
C14 C1 C2 C7 3.5(2) . . . . ?
N1 C1 C2 C7 -176.04(16) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -179.90(17) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C5 C6 C7 C8 179.69(18) . . . . ?
C3 C2 C7 C6 0.4(2) . . . . ?
C1 C2 C7 C6 -179.52(15) . . . . ?
C3 C2 C7 C8 179.84(15) . . . . ?
C1 C2 C7 C8 -0.1(2) . . . . ?
C6 C7 C8 C9 -2.9(3) . . . . ?
C2 C7 C8 C9 177.68(15) . . . . ?
C6 C7 C8 C13 176.58(16) . . . . ?
C2 C7 C8 C13 -2.8(2) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 178.95(16) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C13 C14 178.41(16) . . . . ?
C9 C8 C13 C12 0.5(2) . . . . ?
C7 C8 C13 C12 -179.06(15) . . . . ?
C9 C8 C13 C14 -178.13(14) . . . . ?
C7 C8 C13 C14 2.3(2) . . . . ?
C15 N2 C14 C1 0.88(18) . . . . ?
C15 N2 C14 C13 -175.27(16) . . . . ?
N1 C1 C14 N2 -0.79(18) . . . . ?
C2 C1 C14 N2 179.52(14) . . . . ?
N1 C1 C14 C13 175.53(14) . . . . ?
C2 C1 C14 C13 -4.2(2) . . . . ?
C12 C13 C14 N2 -1.8(3) . . . . ?
C8 C13 C14 N2 176.79(15) . . . . ?
C12 C13 C14 C1 -177.55(15) . . . . ?
C8 C13 C14 C1 1.0(2) . . . . ?
C14 N2 C15 N1 -0.62(19) . . . . ?
C14 N2 C15 C16 -178.23(15) . . . . ?
C1 N1 C15 N2 0.15(19) . . . . ?
C29 N1 C15 N2 -179.63(14) . . . . ?
C1 N1 C15 C16 177.62(16) . . . . ?
C29 N1 C15 C16 -2.2(3) . . . . ?
N2 C15 C16 C21 49.1(2) . . . . ?
N1 C15 C16 C21 -128.13(19) . . . . ?
N2 C15 C16 C17 -124.42(19) . . . . ?
N1 C15 C16 C17 58.3(3) . . . . ?
S1 N3 C17 C16 -179.40(15) . . . . ?
S1 N3 C17 C18 1.60(19) . . . . ?
C21 C16 C17 N3 -179.96(18) . . . . ?
C15 C16 C17 N3 -6.3(3) . . . . ?
C21 C16 C17 C18 -1.0(2) . . . . ?
C15 C16 C17 C18 172.66(16) . . . . ?
S1 N4 C18 C19 -178.82(14) . . . . ?
S1 N4 C18 C17 0.10(18) . . . . ?
N3 C17 C18 N4 -1.2(2) . . . . ?
C16 C17 C18 N4 179.78(16) . . . . ?
N3 C17 C18 C19 177.83(16) . . . . ?
C16 C17 C18 C19 -1.2(2) . . . . ?
N4 C18 C19 C20 -177.97(17) . . . . ?
C17 C18 C19 C20 3.2(2) . . . . ?
N4 C18 C19 C22 2.7(3) . . . . ?
C17 C18 C19 C22 -176.17(16) . . . . ?
C18 C19 C20 C21 -3.1(3) . . . . ?
C22 C19 C20 C21 176.30(17) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C15 C16 C21 C20 -172.87(17) . . . . ?
C19 C20 C21 C16 0.9(3) . . . . ?
C20 C19 C22 C23 152.76(19) . . . . ?
C18 C19 C22 C23 -27.9(3) . . . . ?
C20 C19 C22 C27 -26.4(3) . . . . ?
C18 C19 C22 C27 152.89(18) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C19 C22 C23 C24 -178.49(17) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C28 O2 C25 C24 1.9(3) . . . . ?
C28 O2 C25 C26 -178.9(2) . . . . ?
C23 C24 C25 O2 178.12(18) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
O2 C25 C26 C27 -178.3(2) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C19 C22 C27 C26 178.38(19) . . . . ?
C15 N1 C29 C34 73.2(2) . . . . ?
C1 N1 C29 C34 -106.6(2) . . . . ?
C15 N1 C29 C30 -105.3(2) . . . . ?
C1 N1 C29 C30 75.0(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
N1 C29 C30 C31 178.93(15) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C35 O1 C32 C31 4.1(3) . . . . ?
C35 O1 C32 C33 -175.91(19) . . . . ?
C30 C31 C32 O1 -179.77(17) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
O1 C32 C33 C34 -179.60(18) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
N1 C29 C34 C33 -178.29(17) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C50 N5 C36 C49 0.62(17) . . . . ?
C64 N5 C36 C49 -178.24(15) . . . . ?
C50 N5 C36 C37 -179.94(17) . . . . ?
C64 N5 C36 C37 1.2(3) . . . . ?
C49 C36 C37 C38 -177.33(17) . . . . ?
N5 C36 C37 C38 3.3(3) . . . . ?
C49 C36 C37 C42 2.2(2) . . . . ?
N5 C36 C37 C42 -177.12(17) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
C36 C37 C38 C39 179.96(18) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C40 C41 C42 C37 -0.9(3) . . . . ?
C40 C41 C42 C43 179.47(18) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
C36 C37 C42 C41 -179.51(16) . . . . ?
C38 C37 C42 C43 179.70(16) . . . . ?
C36 C37 C42 C43 0.1(2) . . . . ?
C41 C42 C43 C44 -1.9(3) . . . . ?
C37 C42 C43 C44 178.52(16) . . . . ?
C41 C42 C43 C48 177.62(16) . . . . ?
C37 C42 C43 C48 -2.0(2) . . . . ?
C48 C43 C44 C45 -0.3(2) . . . . ?
C42 C43 C44 C45 179.16(16) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C44 C45 C46 C47 -1.1(3) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C46 C47 C48 C49 178.73(16) . . . . ?
C44 C43 C48 C47 -0.1(2) . . . . ?
C42 C43 C48 C47 -179.60(15) . . . . ?
C44 C43 C48 C49 -178.92(15) . . . . ?
C42 C43 C48 C49 1.6(2) . . . . ?
C50 N6 C49 C36 0.70(19) . . . . ?
C50 N6 C49 C48 -176.76(16) . . . . ?
N5 C36 C49 N6 -0.83(18) . . . . ?
C37 C36 C49 N6 179.67(15) . . . . ?
N5 C36 C49 C48 176.77(15) . . . . ?
C37 C36 C49 C48 -2.7(3) . . . . ?
C47 C48 C49 N6 -0.9(3) . . . . ?
C43 C48 C49 N6 177.92(16) . . . . ?
C47 C48 C49 C36 -178.11(16) . . . . ?
C43 C48 C49 C36 0.7(2) . . . . ?
C49 N6 C50 N5 -0.28(19) . . . . ?
C49 N6 C50 C51 -177.93(16) . . . . ?
C36 N5 C50 N6 -0.2(2) . . . . ?
C64 N5 C50 N6 178.62(15) . . . . ?
C36 N5 C50 C51 177.38(16) . . . . ?
C64 N5 C50 C51 -3.8(3) . . . . ?
N6 C50 C51 C56 56.2(3) . . . . ?
N5 C50 C51 C56 -121.2(2) . . . . ?
N6 C50 C51 C52 -118.0(2) . . . . ?
N5 C50 C51 C52 64.6(2) . . . . ?
S2 N7 C52 C51 179.09(15) . . . . ?
S2 N7 C52 C53 1.0(2) . . . . ?
C56 C51 C52 N7 -176.11(18) . . . . ?
C50 C51 C52 N7 -1.7(3) . . . . ?
C56 C51 C52 C53 1.9(2) . . . . ?
C50 C51 C52 C53 176.27(16) . . . . ?
S2 N8 C53 C52 1.5(2) . . . . ?
S2 N8 C53 C54 -178.16(15) . . . . ?
N7 C52 C53 N8 -1.7(2) . . . . ?
C51 C52 C53 N8 -179.90(17) . . . . ?
N7 C52 C53 C54 177.97(17) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
N8 C53 C54 C55 177.95(18) . . . . ?
C52 C53 C54 C55 -1.7(2) . . . . ?
N8 C53 C54 C57 -4.1(3) . . . . ?
C52 C53 C54 C57 176.31(16) . . . . ?
C53 C54 C55 C56 2.0(3) . . . . ?
C57 C54 C55 C56 -175.95(17) . . . . ?
C52 C51 C56 C55 -1.6(3) . . . . ?
C50 C51 C56 C55 -176.21(17) . . . . ?
C54 C55 C56 C51 -0.4(3) . . . . ?
C55 C54 C57 C58 -146.06(18) . . . . ?
C53 C54 C57 C58 36.1(2) . . . . ?
C55 C54 C57 C62 35.4(2) . . . . ?
C53 C54 C57 C62 -142.43(17) . . . . ?
C62 C57 C58 C59 1.4(3) . . . . ?
C54 C57 C58 C59 -177.22(16) . . . . ?
C57 C58 C59 C60 0.8(3) . . . . ?
C63 O4 C60 C59 -9.1(3) . . . . ?
C63 O4 C60 C61 170.10(17) . . . . ?
C58 C59 C60 O4 176.47(17) . . . . ?
C58 C59 C60 C61 -2.7(3) . . . . ?
O4 C60 C61 C62 -176.82(16) . . . . ?
C59 C60 C61 C62 2.4(3) . . . . ?
C60 C61 C62 C57 -0.2(3) . . . . ?
C58 C57 C62 C61 -1.7(3) . . . . ?
C54 C57 C62 C61 176.95(16) . . . . ?
C50 N5 C64 C69 -97.3(2) . . . . ?
C36 N5 C64 C69 81.4(2) . . . . ?
C50 N5 C64 C65 87.5(2) . . . . ?
C36 N5 C64 C65 -93.8(2) . . . . ?
C69 C64 C65 C66 -0.4(3) . . . . ?
N5 C64 C65 C66 174.78(19) . . . . ?
C64 C65 C66 C67 -0.1(3) . . . . ?
C70 O3 C67 C68 -1.4(3) . . . . ?
C70 O3 C67 C66 178.5(2) . . . . ?
C65 C66 C67 O3 -179.0(2) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
O3 C67 C68 C69 178.84(19) . . . . ?
C66 C67 C68 C69 -1.0(3) . . . . ?
C65 C64 C69 C68 0.2(3) . . . . ?
N5 C64 C69 C68 -174.99(17) . . . . ?
C67 C68 C69 C64 0.5(3) . . . . ?
C76 C71 C72 C73 1.0(4) . . . . ?
C77 C71 C72 C73 -178.4(3) . . . . ?
C71 C72 C73 C74 -0.6(4) . . . . ?
C72 C73 C74 C75 -0.2(4) . . . . ?
C73 C74 C75 C76 0.6(4) . . . . ?
C72 C71 C76 C75 -0.7(4) . . . . ?
C77 C71 C76 C75 178.7(3) . . . . ?
C74 C75 C76 C71 -0.1(4) . . . . ?
C83 C78 C79 C80 -1.7(4) . . . . ?
C84 C78 C79 C80 -178.8(3) . . . . ?
C78 C79 C80 C81 0.2(6) . . . . ?
C79 C80 C81 C82 1.7(6) . . . . ?
C80 C81 C82 C83 -2.1(6) . . . . ?
C79 C78 C83 C82 1.2(4) . . . . ?
C84 C78 C83 C82 178.4(3) . . . . ?
C81 C82 C83 C78 0.7(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ygt062
_database_code_depnum_ccdc_archive 'CCDC 2232780'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_chemical_formula_moiety         'C35 H24 N4 O2 S, C6 H6'
_chemical_formula_sum            'C41 H30 N4 O2 S'
_chemical_formula_weight         642.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.8666(4)
_cell_length_b                   10.41560(10)
_cell_length_c                   23.2099(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.110(2)
_cell_angle_gamma                90
_cell_volume                     6402.89(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10063
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      72.92
_cell_measurement_theta_min      4.35
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17502
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.310
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5578
_reflns_number_total             6248
_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 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+4.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1521
_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. Uiso/Uaniso restraints and constraints
Uanis(C36A) = Uanis(C41) = Uanis(C41A) = Uanis(C40) = Uanis(C40A) = Uanis(C39)
= Uanis(C39A) = Uanis(C38) = Uanis(C38A) = Uanis(C37) = Uanis(C37A) = Uanis(C36)
3. Others
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(C41)=Sof(H41)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C4(H4), C23(H23), C27(H27), C31(H31), C21(H21), C20(H20), C30(H30),
 C34(H34), C7(H7), C26(H26), C10(H10), C33(H33), C5(H5), C6(H6), C13(H13),
 C12(H12), C11(H11), C41(H41), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A)
4.b Fitted hexagon refined as free rotating group:
 C41(C36,C37,C38,C39,C40), C36A(C37A,C38A,C39A,C40A,C41A)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_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 0.39508(2) 0.65713(6) 0.40217(3) 0.0672(2) Uani 1 1 d . . . . .
O1 O 0.17578(6) 0.77277(12) 0.45434(7) 0.0524(4) Uani 1 1 d . . . . .
O2 O 0.60052(5) 0.78098(16) 0.72971(6) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.27201(5) 0.32918(13) 0.41438(6) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.32719(5) 0.17119(13) 0.41748(6) 0.0372(3) Uani 1 1 d . . . . .
N4 N 0.43456(7) 0.65281(16) 0.46959(8) 0.0519(4) Uani 1 1 d . . . . .
N3 N 0.36094(6) 0.53222(17) 0.40215(7) 0.0520(4) Uani 1 1 d . . . . .
C15 C 0.24495(6) 0.23176(15) 0.37773(7) 0.0355(4) Uani 1 1 d . . . . .
C2 C 0.28011(6) 0.13661(15) 0.38034(7) 0.0348(3) Uani 1 1 d . . . . .
C22 C 0.49117(6) 0.57352(17) 0.59872(8) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.32097(6) 0.28762(16) 0.43654(7) 0.0367(4) Uani 1 1 d . . . . .
C3 C 0.26765(7) 0.02393(15) 0.34284(7) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.19290(7) 0.22175(16) 0.34140(8) 0.0376(4) Uani 1 1 d . . . . .
C19 C 0.44943(6) 0.50162(16) 0.55586(7) 0.0369(4) Uani 1 1 d . . . . .
C17 C 0.38007(6) 0.47925(17) 0.45735(8) 0.0388(4) Uani 1 1 d . . . . .
C8 C 0.21813(7) 0.01496(16) 0.30232(8) 0.0380(4) Uani 1 1 d . . . . .
C29 C 0.25141(6) 0.44970(16) 0.42672(8) 0.0364(4) Uani 1 1 d . . . . .
C16 C 0.36284(7) 0.36331(16) 0.47688(8) 0.0372(4) Uani 1 1 d . . . . .
C9 C 0.18004(7) 0.11173(16) 0.30330(8) 0.0383(4) Uani 1 1 d . . . . .
C18 C 0.42286(6) 0.54752(16) 0.49618(8) 0.0382(4) Uani 1 1 d . . . . .
C24 C 0.56028(7) 0.72772(18) 0.62251(8) 0.0434(4) Uani 1 1 d . . . . .
H24 H 0.581192 0.783426 0.609190 0.052 Uiso 1 1 calc R U . . .
C32 C 0.20179(7) 0.66976(17) 0.44328(8) 0.0411(4) Uani 1 1 d . . . . .
C4 C 0.30380(7) -0.07046(17) 0.34350(8) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.336344 -0.064832 0.371597 0.050 Uiso 1 1 calc R U . . .
C23 C 0.52287(7) 0.65760(17) 0.58084(8) 0.0417(4) Uani 1 1 d . . . . .
H23 H 0.518779 0.667059 0.539304 0.050 Uiso 1 1 calc R U . . .
C27 C 0.49949(7) 0.56060(19) 0.66133(8) 0.0437(4) Uani 1 1 d . . . . .
H27 H 0.479332 0.503483 0.675126 0.052 Uiso 1 1 calc R U . . .
C31 C 0.21943(7) 0.65983(17) 0.39370(9) 0.0435(4) Uani 1 1 d . . . . .
H31 H 0.214606 0.727749 0.365806 0.052 Uiso 1 1 calc R U . . .
C21 C 0.39029(7) 0.31918(17) 0.53282(8) 0.0425(4) Uani 1 1 d . . . . .
H21 H 0.380913 0.241004 0.546502 0.051 Uiso 1 1 calc R U . . .
C20 C 0.43234(7) 0.38658(18) 0.57105(8) 0.0432(4) Uani 1 1 d . . . . .
H20 H 0.449553 0.350598 0.608996 0.052 Uiso 1 1 calc R U . . .
C30 C 0.24424(7) 0.54892(17) 0.38559(8) 0.0419(4) Uani 1 1 d . . . . .
H30 H 0.256160 0.541496 0.352034 0.050 Uiso 1 1 calc R U . . .
C34 C 0.23446(7) 0.46028(17) 0.47661(8) 0.0432(4) Uani 1 1 d . . . . .
H34 H 0.239728 0.392632 0.504701 0.052 Uiso 1 1 calc R U . . .
C7 C 0.20736(7) -0.09002(19) 0.26177(8) 0.0452(4) Uani 1 1 d . . . . .
H7 H 0.174816 -0.098517 0.233926 0.054 Uiso 1 1 calc R U . . .
C25 C 0.56659(7) 0.71501(18) 0.68392(8) 0.0426(4) Uani 1 1 d . . . . .
C26 C 0.53644(7) 0.6296(2) 0.70287(8) 0.0475(4) Uani 1 1 d . . . . .
H26 H 0.541304 0.618844 0.744508 0.057 Uiso 1 1 calc R U . . .
C10 C 0.12954(7) 0.09835(19) 0.26659(9) 0.0479(4) Uani 1 1 d . . . . .
H10 H 0.120333 0.026347 0.241110 0.058 Uiso 1 1 calc R U . . .
C33 C 0.20989(8) 0.56988(18) 0.48508(9) 0.0474(4) Uani 1 1 d . . . . .
H33 H 0.198580 0.577310 0.519098 0.057 Uiso 1 1 calc R U . . .
C5 C 0.29176(8) -0.17113(18) 0.30319(9) 0.0473(4) Uani 1 1 d . . . . .
H5 H 0.316099 -0.233741 0.303375 0.057 Uiso 1 1 calc R U . . .
C6 C 0.24350(8) -0.17979(19) 0.26225(9) 0.0485(4) Uani 1 1 d . . . . .
H6 H 0.235454 -0.248156 0.234456 0.058 Uiso 1 1 calc R U . . .
C13 C 0.15494(7) 0.31162(19) 0.34113(9) 0.0463(4) Uani 1 1 d . . . . .
H13 H 0.163168 0.384146 0.366401 0.056 Uiso 1 1 calc R U . . .
C12 C 0.10626(8) 0.2946(2) 0.30457(10) 0.0548(5) Uani 1 1 d . . . . .
H12 H 0.081428 0.355508 0.304828 0.066 Uiso 1 1 calc R U . . .
C11 C 0.09342(8) 0.1873(2) 0.26695(10) 0.0554(5) Uani 1 1 d . . . . .
H11 H 0.059988 0.176083 0.241843 0.066 Uiso 1 1 calc R U . . .
C28 C 0.62953(8) 0.8776(2) 0.71303(11) 0.0577(5) Uani 1 1 d . . . . .
H28A H 0.607141 0.941194 0.687966 0.086 Uiso 1 1 calc R U . . .
H28B H 0.649899 0.839171 0.690480 0.086 Uiso 1 1 calc R U . . .
H28C H 0.651405 0.918521 0.749237 0.086 Uiso 1 1 calc R U . . .
C35 C 0.16443(10) 0.8733(2) 0.41057(12) 0.0609(6) Uani 1 1 d . . . . .
H35A H 0.144117 0.839494 0.371684 0.091 Uiso 1 1 calc R U . . .
H35B H 0.195590 0.908274 0.406854 0.091 Uiso 1 1 calc R U . . .
H35C H 0.145857 0.940431 0.423343 0.091 Uiso 1 1 calc R U . . .
C41 C 0.4359(2) 0.9015(6) 0.6099(5) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H41 H 0.412835 0.835627 0.609766 0.095 Uiso 0.322(5) 1 calc R U P A 1
C36 C 0.4717(3) 0.9378(7) 0.6639(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H36 H 0.472806 0.896448 0.700333 0.095 Uiso 0.322(5) 1 calc R U P A 1
C37 C 0.5058(2) 1.0353(7) 0.6642(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H37 H 0.530010 1.059845 0.700713 0.095 Uiso 0.322(5) 1 calc R U P A 1
C38 C 0.5042(3) 1.0965(6) 0.6104(4) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H38 H 0.527244 1.162423 0.610525 0.095 Uiso 0.322(5) 1 calc R U P A 1
C39 C 0.4684(3) 1.0602(7) 0.5563(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H39 H 0.467273 1.101606 0.519957 0.095 Uiso 0.322(5) 1 calc R U P A 1
C40 C 0.4343(3) 0.9627(8) 0.5561(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H40 H 0.410069 0.938208 0.519576 0.095 Uiso 0.322(5) 1 calc R U P A 1
C36A C 0.45836(14) 0.9210(3) 0.64396(18) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H36A H 0.447822 0.865633 0.669658 0.095 Uiso 0.678(5) 1 calc R U P A 2
C37A C 0.49908(12) 1.0029(4) 0.66792(10) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H37A H 0.516081 1.002902 0.709817 0.095 Uiso 0.678(5) 1 calc R U P A 2
C38A C 0.51467(11) 1.0848(3) 0.62993(17) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H38A H 0.542208 1.140183 0.646128 0.095 Uiso 0.678(5) 1 calc R U P A 2
C39A C 0.48954(16) 1.0848(3) 0.56797(15) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H39A H 0.500076 1.140197 0.542278 0.095 Uiso 0.678(5) 1 calc R U P A 2
C40A C 0.44881(14) 1.0029(4) 0.54401(11) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H40A H 0.431817 1.002929 0.502117 0.095 Uiso 0.678(5) 1 calc R U P A 2
C41A C 0.43323(10) 0.9210(3) 0.5820(2) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H41A H 0.405689 0.865646 0.565806 0.095 Uiso 0.678(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N4 1.6095(17) . ?
S1 N3 1.6115(17) . ?
O1 C32 1.363(2) . ?
O1 C35 1.424(3) . ?
O2 C25 1.368(2) . ?
O2 C28 1.418(3) . ?
N1 C15 1.387(2) . ?
N1 C1 1.370(2) . ?
N1 C29 1.445(2) . ?
N2 C2 1.375(2) . ?
N2 C1 1.321(2) . ?
N4 C18 1.347(2) . ?
N3 C17 1.344(2) . ?
C15 C2 1.382(2) . ?
C15 C14 1.437(2) . ?
C2 C3 1.438(2) . ?
C22 C19 1.478(2) . ?
C22 C23 1.395(3) . ?
C22 C27 1.405(2) . ?
C1 C16 1.477(2) . ?
C3 C8 1.411(2) . ?
C3 C4 1.404(2) . ?
C14 C9 1.424(2) . ?
C14 C13 1.411(2) . ?
C19 C18 1.435(2) . ?
C19 C20 1.375(3) . ?
C17 C16 1.425(2) . ?
C17 C18 1.439(2) . ?
C8 C9 1.469(2) . ?
C8 C7 1.413(2) . ?
C29 C30 1.379(2) . ?
C29 C34 1.384(2) . ?
C16 C21 1.366(3) . ?
C9 C10 1.407(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.389(3) . ?
C24 C25 1.387(3) . ?
C32 C31 1.389(3) . ?
C32 C33 1.392(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.376(3) . ?
C23 H23 0.9400 . ?
C27 H27 0.9400 . ?
C27 C26 1.375(3) . ?
C31 H31 0.9400 . ?
C31 C30 1.389(2) . ?
C21 H21 0.9400 . ?
C21 C20 1.417(3) . ?
C20 H20 0.9400 . ?
C30 H30 0.9400 . ?
C34 H34 0.9400 . ?
C34 C33 1.376(3) . ?
C7 H7 0.9400 . ?
C7 C6 1.372(3) . ?
C25 C26 1.385(3) . ?
C26 H26 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.370(3) . ?
C33 H33 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9400 . ?
C13 H13 0.9400 . ?
C13 C12 1.369(3) . ?
C12 H12 0.9400 . ?
C12 C11 1.395(3) . ?
C11 H11 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C41 H41 0.9400 . ?
C41 C36 1.3900 . ?
C41 C40 1.3900 . ?
C36 H36 0.9400 . ?
C36 C37 1.3900 . ?
C37 H37 0.9400 . ?
C37 C38 1.3900 . ?
C38 H38 0.9400 . ?
C38 C39 1.3900 . ?
C39 H39 0.9400 . ?
C39 C40 1.3900 . ?
C40 H40 0.9400 . ?
C36A H36A 0.9400 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A H37A 0.9400 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9400 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9400 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9400 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9400 . ?

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
N4 S1 N3 101.70(9) . . ?
C32 O1 C35 117.22(15) . . ?
C25 O2 C28 117.35(16) . . ?
C15 N1 C29 125.69(14) . . ?
C1 N1 C15 106.69(13) . . ?
C1 N1 C29 127.62(14) . . ?
C1 N2 C2 104.57(14) . . ?
C18 N4 S1 106.17(13) . . ?
C17 N3 S1 105.78(13) . . ?
N1 C15 C14 132.07(15) . . ?
C2 C15 N1 104.78(14) . . ?
C2 C15 C14 123.12(15) . . ?
N2 C2 C15 111.40(14) . . ?
N2 C2 C3 126.66(15) . . ?
C15 C2 C3 121.63(15) . . ?
C23 C22 C19 123.80(16) . . ?
C23 C22 C27 116.85(16) . . ?
C27 C22 C19 119.33(16) . . ?
N1 C1 C16 124.59(15) . . ?
N2 C1 N1 112.54(15) . . ?
N2 C1 C16 122.86(15) . . ?
C8 C3 C2 117.37(15) . . ?
C4 C3 C2 121.83(16) . . ?
C4 C3 C8 120.70(16) . . ?
C9 C14 C15 115.86(15) . . ?
C13 C14 C15 124.96(16) . . ?
C13 C14 C9 119.18(16) . . ?
C18 C19 C22 122.89(16) . . ?
C20 C19 C22 122.13(16) . . ?
C20 C19 C18 114.96(16) . . ?
N3 C17 C16 125.33(16) . . ?
N3 C17 C18 113.58(16) . . ?
C16 C17 C18 121.01(16) . . ?
C3 C8 C9 120.39(15) . . ?
C3 C8 C7 117.16(16) . . ?
C7 C8 C9 122.45(16) . . ?
C30 C29 N1 119.65(14) . . ?
C30 C29 C34 120.39(15) . . ?
C34 C29 N1 119.65(15) . . ?
C17 C16 C1 121.93(15) . . ?
C21 C16 C1 121.46(16) . . ?
C21 C16 C17 116.31(16) . . ?
C14 C9 C8 121.22(16) . . ?
C10 C9 C14 117.85(16) . . ?
C10 C9 C8 120.93(16) . . ?
N4 C18 C19 126.01(16) . . ?
N4 C18 C17 112.75(16) . . ?
C19 C18 C17 121.23(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.55(17) . . ?
O1 C32 C31 124.09(16) . . ?
O1 C32 C33 115.95(15) . . ?
C31 C32 C33 119.96(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.25(18) . . ?
C5 C4 H4 119.9 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.03(17) . . ?
C24 C23 H23 119.0 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.46(17) . . ?
C26 C27 H27 119.3 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.58(16) . . ?
C30 C31 H31 120.2 . . ?
C16 C21 H21 118.7 . . ?
C16 C21 C20 122.58(17) . . ?
C20 C21 H21 118.7 . . ?
C19 C20 C21 123.79(17) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C29 C30 C31 120.04(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.98(16) . . ?
C33 C34 H34 120.0 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.25(18) . . ?
C6 C7 H7 119.4 . . ?
O2 C25 C24 125.91(17) . . ?
O2 C25 C26 114.62(16) . . ?
C26 C25 C24 119.47(17) . . ?
C27 C26 C25 120.60(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.84(19) . . ?
C11 C10 H10 119.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.03(16) . . ?
C34 C33 H33 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.66(18) . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.94(17) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.92(18) . . ?
C12 C13 H13 119.5 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.23(19) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 119.98(19) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C36 H36 120.0 . . ?
C41 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C37A C36A C41A 120.0 . . ?
C41A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N4 C18 C19 177.14(14) . . . . ?
S1 N4 C18 C17 -1.33(19) . . . . ?
S1 N3 C17 C16 -177.33(14) . . . . ?
S1 N3 C17 C18 -0.5(2) . . . . ?
O1 C32 C31 C30 -178.05(18) . . . . ?
O1 C32 C33 C34 178.01(18) . . . . ?
O2 C25 C26 C27 177.62(18) . . . . ?
N1 C15 C2 N2 0.73(18) . . . . ?
N1 C15 C2 C3 -173.34(14) . . . . ?
N1 C15 C14 C9 172.16(16) . . . . ?
N1 C15 C14 C13 -7.8(3) . . . . ?
N1 C1 C16 C17 -65.2(2) . . . . ?
N1 C1 C16 C21 121.32(19) . . . . ?
N1 C29 C30 C31 172.93(16) . . . . ?
N1 C29 C34 C33 -173.02(17) . . . . ?
N2 C2 C3 C8 -172.09(15) . . . . ?
N2 C2 C3 C4 4.2(3) . . . . ?
N2 C1 C16 C17 114.24(19) . . . . ?
N2 C1 C16 C21 -59.2(2) . . . . ?
N4 S1 N3 C17 -0.28(16) . . . . ?
N3 S1 N4 C18 0.97(16) . . . . ?
N3 C17 C16 C1 0.4(3) . . . . ?
N3 C17 C16 C21 174.11(18) . . . . ?
N3 C17 C18 N4 1.2(2) . . . . ?
N3 C17 C18 C19 -177.32(16) . . . . ?
C15 N1 C1 N2 -0.65(19) . . . . ?
C15 N1 C1 C16 178.88(15) . . . . ?
C15 N1 C29 C30 -81.9(2) . . . . ?
C15 N1 C29 C34 91.7(2) . . . . ?
C15 C2 C3 C8 1.0(2) . . . . ?
C15 C2 C3 C4 177.31(15) . . . . ?
C15 C14 C9 C8 0.6(2) . . . . ?
C15 C14 C9 C10 -179.58(15) . . . . ?
C15 C14 C13 C12 179.49(18) . . . . ?
C2 N2 C1 N1 1.06(18) . . . . ?
C2 N2 C1 C16 -178.47(15) . . . . ?
C2 C15 C14 C9 -5.5(2) . . . . ?
C2 C15 C14 C13 174.62(16) . . . . ?
C2 C3 C8 C9 -5.7(2) . . . . ?
C2 C3 C8 C7 174.44(15) . . . . ?
C2 C3 C4 C5 -174.14(16) . . . . ?
C22 C19 C18 N4 6.2(3) . . . . ?
C22 C19 C18 C17 -175.49(15) . . . . ?
C22 C19 C20 C21 175.55(16) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C1 N1 C15 C2 -0.07(17) . . . . ?
C1 N1 C15 C14 -178.01(17) . . . . ?
C1 N1 C29 C30 99.0(2) . . . . ?
C1 N1 C29 C34 -87.3(2) . . . . ?
C1 N2 C2 C15 -1.10(18) . . . . ?
C1 N2 C2 C3 172.60(15) . . . . ?
C1 C16 C21 C20 176.49(16) . . . . ?
C3 C8 C9 C14 5.0(2) . . . . ?
C3 C8 C9 C10 -174.82(16) . . . . ?
C3 C8 C7 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C14 C15 C2 N2 178.90(15) . . . . ?
C14 C15 C2 C3 4.8(2) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C19 C22 C23 C24 177.09(16) . . . . ?
C19 C22 C27 C26 -177.19(17) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C8 C3 C4 C5 2.0(3) . . . . ?
C8 C9 C10 C11 179.84(18) . . . . ?
C8 C7 C6 C5 0.8(3) . . . . ?
C29 N1 C15 C2 -179.27(14) . . . . ?
C29 N1 C15 C14 2.8(3) . . . . ?
C29 N1 C1 N2 178.54(15) . . . . ?
C29 N1 C1 C16 -1.9(3) . . . . ?
C29 C34 C33 C32 0.4(3) . . . . ?
C16 C17 C18 N4 178.24(16) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C16 C21 C20 C19 0.1(3) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C9 C8 C7 C6 -179.29(17) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C18 C19 C20 C21 -2.9(3) . . . . ?
C18 C17 C16 C1 -176.29(15) . . . . ?
C18 C17 C16 C21 -2.5(2) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C32 C31 C30 C29 -0.2(3) . . . . ?
C4 C3 C8 C9 177.92(15) . . . . ?
C4 C3 C8 C7 -1.9(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C23 C22 C19 C18 -28.4(3) . . . . ?
C23 C22 C19 C20 153.33(17) . . . . ?
C23 C22 C27 C26 1.3(3) . . . . ?
C23 C24 C25 O2 -177.60(18) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C27 C22 C19 C18 150.04(17) . . . . ?
C27 C22 C19 C20 -28.3(2) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C20 C19 C18 N4 -175.41(17) . . . . ?
C20 C19 C18 C17 2.9(2) . . . . ?
C30 C29 C34 C33 0.6(3) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
C7 C8 C9 C14 -175.15(16) . . . . ?
C7 C8 C9 C10 5.0(3) . . . . ?
C25 C24 C23 C22 -0.2(3) . . . . ?
C33 C32 C31 C30 1.2(3) . . . . ?
C13 C14 C9 C8 -179.53(15) . . . . ?
C13 C14 C9 C10 0.3(2) . . . . ?
C13 C12 C11 C10 0.1(3) . . . . ?
C28 O2 C25 C24 4.7(3) . . . . ?
C28 O2 C25 C26 -174.80(18) . . . . ?
C35 O1 C32 C31 2.8(3) . . . . ?
C35 O1 C32 C33 -176.5(2) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ygt057
_database_code_depnum_ccdc_archive 'CCDC 2232779'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H25 Cl3 N4 O2 S'
_chemical_formula_moiety         'C36 H25 Cl3 N4 O2 S'
_chemical_formula_weight         684.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.6322(2)
_cell_length_b                   22.3975(3)
_cell_length_c                   10.78060(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.601(2)
_cell_angle_gamma                90.0000
_cell_volume                     3060.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10352
_cell_measurement_theta_min      4.85
_cell_measurement_theta_max      74.83
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.00
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            18142
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.947
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5603
_reflns_number_gt                5023
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1219
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     415
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0701P)²+0.6789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.15179(5) -0.01743(2) 1.09975(5) 0.04599(17) Uani 1 1 d . . . . .
Cl2 Cl 0.19596(5) -0.12899(3) 0.99639(6) 0.05280(18) Uani 1 1 d . . . . .
Cl3 Cl 0.01061(4) -0.11655(3) 1.06057(6) 0.04807(17) Uani 1 1 d . . . . .
S1 S 0.13075(5) 0.06157(2) 0.76067(6) 0.04328(17) Uani 1 1 d . . . . .
O1 O 0.62619(11) 0.05131(7) 1.08701(13) 0.0380(4) Uani 1 1 d . . . . .
O2 O -0.05756(11) -0.27620(6) 0.77847(14) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.38838(11) 0.07453(7) 0.54514(14) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.26877(12) 0.06752(7) 0.33711(14) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.19485(14) 0.07017(7) 0.66293(17) 0.0335(4) Uani 1 1 d . . . . .
N4 N 0.09117(13) -0.00646(8) 0.73056(16) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.42166(13) 0.11287(8) 0.46705(17) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.51272(13) 0.15069(8) 0.49871(17) 0.0240(4) Uani 1 1 d . . . . .
C3 C 0.59732(14) 0.15224(9) 0.62309(18) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.5967 0.1266 0.6918 0.034 Uiso 1 1 calc R U . . .
C4 C 0.68049(15) 0.19064(10) 0.64517(19) 0.0342(4) Uani 1 1 d . . . . .
H4 H 0.7360 0.1913 0.7289 0.041 Uiso 1 1 calc R U . . .
C5 C 0.68316(16) 0.22860(10) 0.5444(2) 0.0385(5) Uani 1 1 d . . . . .
H5 H 0.7399 0.2551 0.5604 0.046 Uiso 1 1 calc R U . . .
C6 C 0.60284(16) 0.22735(10) 0.4213(2) 0.0364(5) Uani 1 1 d . . . . .
H6 H 0.6059 0.2531 0.3539 0.044 Uiso 1 1 calc R U . . .
C7 C 0.51588(14) 0.18847(8) 0.39353(18) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.43174(14) 0.18649(8) 0.26076(17) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.42974(16) 0.22526(9) 0.15704(19) 0.0340(4) Uani 1 1 d . . . . .
H9 H 0.4831 0.2541 0.1733 0.041 Uiso 1 1 calc R U . . .
C10 C 0.35124(17) 0.22184(10) 0.0321(2) 0.0374(5) Uani 1 1 d . . . . .
H10 H 0.3508 0.2488 -0.0349 0.045 Uiso 1 1 calc R U . . .
C11 C 0.27260(16) 0.17855(9) 0.00490(18) 0.0342(4) Uani 1 1 d . . . . .
H11 H 0.2205 0.1756 -0.0811 0.041 Uiso 1 1 calc R U . . .
C12 C 0.27133(15) 0.14015(8) 0.10386(17) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.2181 0.1111 0.0854 0.035 Uiso 1 1 calc R U . . .
C13 C 0.34939(14) 0.14416(8) 0.23261(17) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.34609(13) 0.10800(8) 0.34041(17) 0.0226(4) Uani 1 1 d . . . . .
C15 C 0.29592(13) 0.04861(8) 0.46115(17) 0.0237(4) Uani 1 1 d . . . . .
C16 C 0.23430(13) 0.00447(8) 0.50351(16) 0.0237(4) Uani 1 1 d . . . . .
C17 C 0.18828(14) 0.01761(8) 0.59992(17) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.12729(13) -0.02633(8) 0.63648(16) 0.0236(4) Uani 1 1 d . . . . .
C19 C 0.11064(13) -0.08475(8) 0.57818(16) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.15241(15) -0.09402(9) 0.48154(17) 0.0290(4) Uani 1 1 d . . . . .
H20 H 0.1401 -0.1309 0.4370 0.035 Uiso 1 1 calc R U . . .
C21 C 0.21319(15) -0.05069(9) 0.44562(17) 0.0285(4) Uani 1 1 d . . . . .
H21 H 0.2400 -0.0603 0.3793 0.034 Uiso 1 1 calc R U . . .
C22 C 0.05974(13) -0.13349(8) 0.62591(16) 0.0243(4) Uani 1 1 d . . . . .
C23 C -0.02703(14) -0.12474(8) 0.66249(17) 0.0260(4) Uani 1 1 d . . . . .
H23 H -0.0576 -0.0866 0.6530 0.031 Uiso 1 1 calc R U . . .
C24 C -0.06971(14) -0.17102(8) 0.71270(17) 0.0263(4) Uani 1 1 d . . . . .
H24 H -0.1287 -0.1642 0.7362 0.032 Uiso 1 1 calc R U . . .
C25 C -0.02425(14) -0.22738(8) 0.72770(17) 0.0255(4) Uani 1 1 d . . . . .
C26 C 0.06106(14) -0.23721(8) 0.68985(18) 0.0300(4) Uani 1 1 d . . . . .
H26 H 0.0909 -0.2755 0.6983 0.036 Uiso 1 1 calc R U . . .
C27 C 0.10255(14) -0.19100(8) 0.63969(18) 0.0285(4) Uani 1 1 d . . . . .
H27 H 0.1605 -0.1983 0.6144 0.034 Uiso 1 1 calc R U . . .
C28 C 0.44179(13) 0.06593(8) 0.68689(17) 0.0245(4) Uani 1 1 d . . . . .
C29 C 0.51200(15) 0.01879(9) 0.73415(19) 0.0298(4) Uani 1 1 d . . . . .
H29 H 0.5188 -0.0103 0.6749 0.036 Uiso 1 1 calc R U . . .
C30 C 0.57184(15) 0.01499(9) 0.86903(19) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.6191 -0.0169 0.9018 0.039 Uiso 1 1 calc R U . . .
C31 C 0.56222(14) 0.05826(9) 0.95611(18) 0.0292(4) Uani 1 1 d . . . . .
C32 C 0.49108(15) 0.10489(9) 0.90881(18) 0.0310(4) Uani 1 1 d . . . . .
H32 H 0.4838 0.1339 0.9679 0.037 Uiso 1 1 calc R U . . .
C33 C 0.43066(14) 0.10839(9) 0.77341(18) 0.0290(4) Uani 1 1 d . . . . .
H33 H 0.3821 0.1397 0.7407 0.035 Uiso 1 1 calc R U . . .
C34 C -0.13081(17) -0.26631(9) 0.8426(2) 0.0359(4) Uani 1 1 d . . . . .
H34A H -0.1479 -0.3041 0.8738 0.043 Uiso 1 1 calc R U . . .
H34B H -0.0998 -0.2396 0.9178 0.043 Uiso 1 1 calc R U . . .
H34C H -0.1946 -0.2485 0.7798 0.043 Uiso 1 1 calc R U . . .
C35 C 0.62083(18) 0.09622(11) 1.1773(2) 0.0445(5) Uani 1 1 d . . . . .
H35A H 0.6693 0.0866 1.2665 0.053 Uiso 1 1 calc R U . . .
H35B H 0.6399 0.1345 1.1504 0.053 Uiso 1 1 calc R U . . .
H35C H 0.5496 0.0983 1.1766 0.053 Uiso 1 1 calc R U . . .
C36 C 0.09671(16) -0.07951(9) 0.99943(18) 0.0321(4) Uani 1 1 d . . . . .
H36 H 0.0565 -0.0657 0.9074 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C36 1.752(2) . ?
Cl2 C36 1.758(2) . ?
Cl3 C36 1.752(2) . ?
S1 N3 1.6089(18) . ?
S1 N4 1.6092(17) . ?
O1 C31 1.368(2) . ?
O1 C35 1.420(3) . ?
O2 C25 1.373(2) . ?
O2 C34 1.426(3) . ?
N1 C15 1.380(2) . ?
N1 C1 1.390(2) . ?
N1 C28 1.443(2) . ?
N2 C15 1.319(2) . ?
N2 C14 1.381(2) . ?
N3 C17 1.346(2) . ?
N4 C18 1.355(2) . ?
C1 C14 1.379(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.411(2) . ?
C2 C7 1.428(3) . ?
C3 C4 1.372(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.411(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.469(2) . ?
C8 C9 1.408(3) . ?
C8 C13 1.414(2) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.407(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.431(2) . ?
C15 C16 1.474(2) . ?
C16 C21 1.366(3) . ?
C16 C17 1.429(3) . ?
C17 C18 1.434(2) . ?
C18 C19 1.433(2) . ?
C19 C20 1.375(3) . ?
C19 C22 1.484(2) . ?
C20 C21 1.419(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.392(3) . ?
C22 C27 1.399(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(3) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C33 1.379(3) . ?
C28 C29 1.390(2) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.388(3) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36 0.9900 . ?

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
N3 S1 N4 101.76(9) . . ?
C31 O1 C35 116.89(16) . . ?
C25 O2 C34 117.59(15) . . ?
C15 N1 C1 106.57(14) . . ?
C15 N1 C28 128.41(15) . . ?
C1 N1 C28 125.01(14) . . ?
C15 N2 C14 104.96(14) . . ?
C17 N3 S1 105.94(13) . . ?
C18 N4 S1 105.94(13) . . ?
C14 C1 N1 105.03(15) . . ?
C14 C1 C2 123.18(16) . . ?
N1 C1 C2 131.79(15) . . ?
C3 C2 C7 119.14(16) . . ?
C3 C2 C1 124.96(17) . . ?
C7 C2 C1 115.90(15) . . ?
C4 C3 C2 120.96(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.35(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.06(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.71(19) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 117.76(16) . . ?
C6 C7 C8 121.26(17) . . ?
C2 C7 C8 120.98(16) . . ?
C9 C8 C13 117.47(16) . . ?
C9 C8 C7 122.35(16) . . ?
C13 C8 C7 120.18(16) . . ?
C10 C9 C8 121.48(18) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.28(18) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.98(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.29(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.45(17) . . ?
C12 C13 C14 121.78(16) . . ?
C8 C13 C14 117.72(15) . . ?
C1 C14 N2 111.24(15) . . ?
C1 C14 C13 121.60(16) . . ?
N2 C14 C13 127.07(15) . . ?
N2 C15 N1 112.18(16) . . ?
N2 C15 C16 123.37(15) . . ?
N1 C15 C16 124.44(15) . . ?
C21 C16 C17 116.34(17) . . ?
C21 C16 C15 120.87(17) . . ?
C17 C16 C15 122.69(16) . . ?
N3 C17 C16 125.60(17) . . ?
N3 C17 C18 113.53(17) . . ?
C16 C17 C18 120.86(16) . . ?
N4 C18 C19 125.84(17) . . ?
N4 C18 C17 112.80(16) . . ?
C19 C18 C17 121.35(17) . . ?
C20 C19 C18 115.31(17) . . ?
C20 C19 C22 121.93(17) . . ?
C18 C19 C22 122.58(16) . . ?
C19 C20 C21 123.36(17) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C20 122.65(18) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C27 117.66(17) . . ?
C23 C22 C19 123.34(16) . . ?
C27 C22 C19 118.96(17) . . ?
C22 C23 C24 121.73(17) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.31(17) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O2 C25 C26 115.34(16) . . ?
O2 C25 C24 124.84(17) . . ?
C26 C25 C24 119.82(17) . . ?
C27 C26 C25 120.37(17) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 121.09(18) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C33 C28 C29 120.56(16) . . ?
C33 C28 N1 119.06(15) . . ?
C29 C28 N1 120.03(16) . . ?
C30 C29 C28 119.48(18) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.11(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
O1 C31 C32 123.96(18) . . ?
O1 C31 C30 115.78(17) . . ?
C32 C31 C30 120.26(16) . . ?
C31 C32 C33 119.48(18) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 120.09(17) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl1 C36 Cl3 109.75(11) . . ?
Cl1 C36 Cl2 110.73(11) . . ?
Cl3 C36 Cl2 109.58(11) . . ?
Cl1 C36 H36 108.9 . . ?
Cl3 C36 H36 108.9 . . ?
Cl2 C36 H36 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 -0.32(15) . . . . ?
N3 S1 N4 C18 -0.72(15) . . . . ?
C15 N1 C1 C14 0.57(19) . . . . ?
C28 N1 C1 C14 -178.32(16) . . . . ?
C15 N1 C1 C2 -178.77(19) . . . . ?
C28 N1 C1 C2 2.4(3) . . . . ?
C14 C1 C2 C3 -172.88(18) . . . . ?
N1 C1 C2 C3 6.4(3) . . . . ?
C14 C1 C2 C7 6.3(3) . . . . ?
N1 C1 C2 C7 -174.44(18) . . . . ?
C7 C2 C3 C4 1.9(3) . . . . ?
C1 C2 C3 C4 -178.89(19) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 1.0(3) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C1 C2 C7 C6 178.59(18) . . . . ?
C3 C2 C7 C8 177.39(17) . . . . ?
C1 C2 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C9 -3.8(3) . . . . ?
C2 C7 C8 C9 176.66(18) . . . . ?
C6 C7 C8 C13 175.43(19) . . . . ?
C2 C7 C8 C13 -4.1(3) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 178.58(19) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C8 -1.9(3) . . . . ?
C11 C12 C13 C14 175.26(18) . . . . ?
C9 C8 C13 C12 2.3(3) . . . . ?
C7 C8 C13 C12 -176.98(17) . . . . ?
C9 C8 C13 C14 -174.94(17) . . . . ?
C7 C8 C13 C14 5.8(3) . . . . ?
N1 C1 C14 N2 -1.0(2) . . . . ?
C2 C1 C14 N2 178.40(16) . . . . ?
N1 C1 C14 C13 175.82(16) . . . . ?
C2 C1 C14 C13 -4.8(3) . . . . ?
C15 N2 C14 C1 1.0(2) . . . . ?
C15 N2 C14 C13 -175.57(18) . . . . ?
C12 C13 C14 C1 -178.75(17) . . . . ?
C8 C13 C14 C1 -1.5(3) . . . . ?
C12 C13 C14 N2 -2.5(3) . . . . ?
C8 C13 C14 N2 174.74(17) . . . . ?
C14 N2 C15 N1 -0.7(2) . . . . ?
C14 N2 C15 C16 179.81(17) . . . . ?
C1 N1 C15 N2 0.1(2) . . . . ?
C28 N1 C15 N2 178.89(17) . . . . ?
C1 N1 C15 C16 179.58(17) . . . . ?
C28 N1 C15 C16 -1.6(3) . . . . ?
N2 C15 C16 C21 57.2(3) . . . . ?
N1 C15 C16 C21 -122.3(2) . . . . ?
N2 C15 C16 C17 -118.9(2) . . . . ?
N1 C15 C16 C17 61.6(2) . . . . ?
S1 N3 C17 C16 -179.74(14) . . . . ?
S1 N3 C17 C18 1.25(19) . . . . ?
C21 C16 C17 N3 -176.36(17) . . . . ?
C15 C16 C17 N3 -0.1(3) . . . . ?
C21 C16 C17 C18 2.6(2) . . . . ?
C15 C16 C17 C18 178.85(15) . . . . ?
S1 N4 C18 C19 -179.66(14) . . . . ?
S1 N4 C18 C17 1.51(18) . . . . ?
N3 C17 C18 N4 -1.9(2) . . . . ?
C16 C17 C18 N4 179.05(15) . . . . ?
N3 C17 C18 C19 179.22(16) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
N4 C18 C19 C20 178.15(17) . . . . ?
C17 C18 C19 C20 -3.1(2) . . . . ?
N4 C18 C19 C22 -6.7(3) . . . . ?
C17 C18 C19 C22 172.06(15) . . . . ?
C18 C19 C20 C21 3.5(3) . . . . ?
C22 C19 C20 C21 -171.73(16) . . . . ?
C17 C16 C21 C20 -2.3(3) . . . . ?
C15 C16 C21 C20 -178.69(16) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C20 C19 C22 C23 -144.59(18) . . . . ?
C18 C19 C22 C23 40.6(2) . . . . ?
C20 C19 C22 C27 37.7(2) . . . . ?
C18 C19 C22 C27 -137.17(17) . . . . ?
C27 C22 C23 C24 0.8(2) . . . . ?
C19 C22 C23 C24 -176.97(15) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C34 O2 C25 C26 168.08(15) . . . . ?
C34 O2 C25 C24 -12.0(2) . . . . ?
C23 C24 C25 O2 178.61(15) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
O2 C25 C26 C27 -178.80(16) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C19 C22 C27 C26 176.85(15) . . . . ?
C15 N1 C28 C33 -101.0(2) . . . . ?
C1 N1 C28 C33 77.6(2) . . . . ?
C15 N1 C28 C29 85.7(2) . . . . ?
C1 N1 C28 C29 -95.7(2) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?
N1 C28 C29 C30 172.49(17) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C35 O1 C31 C32 -2.4(3) . . . . ?
C35 O1 C31 C30 177.64(19) . . . . ?
C29 C30 C31 O1 -178.72(17) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
O1 C31 C32 C33 179.09(19) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C29 C28 C33 C32 1.1(3) . . . . ?
N1 C28 C33 C32 -172.19(17) . . . . ?
C31 C32 C33 C28 -0.3(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/chloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ygt087
_database_code_depnum_ccdc_archive 'CCDC 2232782'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H24 N4 O2 S'
_chemical_formula_moiety         'C35 H24 N4 O2 S'
_chemical_formula_weight         564.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.2848(2)
_cell_length_b                   21.9654(3)
_cell_length_c                   10.92692(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.8702(18)
_cell_angle_gamma                90.0000
_cell_volume                     2959.06(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12664
_cell_measurement_theta_min      4.81
_cell_measurement_theta_max      72.80
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176.00
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            18511
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.803
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5402
_reflns_number_gt                4899
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1081
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5402
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0550P)²+1.0360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.88660(4) 0.05958(2) 0.25700(5) 0.04890(15) Uani 1 1 d . . . . .
O1 O 0.37105(12) 0.05407(7) -0.07291(12) 0.0574(4) Uani 1 1 d . . . . .
O2 O 1.06031(9) -0.28632(5) 0.20529(11) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.61998(10) 0.07250(6) 0.46257(12) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.74050(10) 0.06052(6) 0.66891(12) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.82000(12) 0.06723(6) 0.35265(15) 0.0403(3) Uani 1 1 d . . . . .
N4 N 0.91978(12) -0.01118(6) 0.27777(14) 0.0400(3) Uani 1 1 d . . . . .
C1 C 0.58823(12) 0.11139(7) 0.54196(15) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.49708(12) 0.15202(7) 0.51204(15) 0.0310(3) Uani 1 1 d . . . . .
C3 C 0.41146(12) 0.15672(8) 0.38831(16) 0.0361(3) Uani 1 1 d . . . . .
H3 H 0.4109 0.1314 0.3188 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32888(13) 0.19783(8) 0.36787(18) 0.0417(4) Uani 1 1 d . . . . .
H4 H 0.2729 0.2007 0.2844 0.050 Uiso 1 1 calc R U . . .
C5 C 0.32774(14) 0.23519(9) 0.47005(19) 0.0458(4) Uani 1 1 d . . . . .
H5 H 0.2715 0.2636 0.4556 0.055 Uiso 1 1 calc R U . . .
C6 C 0.40884(14) 0.23050(8) 0.59188(18) 0.0430(4) Uani 1 1 d . . . . .
H6 H 0.4067 0.2558 0.6603 0.052 Uiso 1 1 calc R U . . .
C7 C 0.49533(13) 0.18912(7) 0.61818(16) 0.0333(3) Uani 1 1 d . . . . .
C8 C 0.58087(13) 0.18416(7) 0.74999(16) 0.0331(3) Uani 1 1 d . . . . .
C9 C 0.58434(15) 0.22248(8) 0.85493(17) 0.0414(4) Uani 1 1 d . . . . .
H9 H 0.5310 0.2527 0.8403 0.050 Uiso 1 1 calc R U . . .
C10 C 0.66410(16) 0.21657(8) 0.97841(18) 0.0443(4) Uani 1 1 d . . . . .
H10 H 0.6653 0.2432 1.0464 0.053 Uiso 1 1 calc R U . . .
C11 C 0.74303(15) 0.17155(8) 1.00347(16) 0.0406(4) Uani 1 1 d . . . . .
H11 H 0.7965 0.1673 1.0885 0.049 Uiso 1 1 calc R U . . .
C12 C 0.74278(13) 0.13315(7) 0.90359(15) 0.0351(3) Uani 1 1 d . . . . .
H12 H 0.7959 0.1026 0.9206 0.042 Uiso 1 1 calc R U . . .
C13 C 0.66324(12) 0.13960(7) 0.77637(15) 0.0301(3) Uani 1 1 d . . . . .
C14 C 0.66440(12) 0.10359(7) 0.66711(15) 0.0289(3) Uani 1 1 d . . . . .
C15 C 0.71207(12) 0.04337(7) 0.54502(15) 0.0300(3) Uani 1 1 d . . . . .
C16 C 0.77201(12) -0.00217(7) 0.49950(15) 0.0304(3) Uani 1 1 d . . . . .
C17 C 0.82123(12) 0.01212(7) 0.40748(15) 0.0309(3) Uani 1 1 d . . . . .
C18 C 0.87954(12) -0.03302(7) 0.36566(14) 0.0300(3) Uani 1 1 d . . . . .
C19 C 0.89087(12) -0.09430(7) 0.41514(15) 0.0305(3) Uani 1 1 d . . . . .
C20 C 0.84674(14) -0.10468(7) 0.50931(16) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.8555 -0.1434 0.5484 0.043 Uiso 1 1 calc R U . . .
C21 C 0.78900(14) -0.06000(7) 0.55016(16) 0.0362(4) Uani 1 1 d . . . . .
H21 H 0.7611 -0.0705 0.6148 0.043 Uiso 1 1 calc R U . . .
C22 C 0.94029(12) -0.14334(7) 0.36366(14) 0.0306(3) Uani 1 1 d . . . . .
C23 C 1.02275(13) -0.13253(7) 0.31631(16) 0.0354(3) Uani 1 1 d . . . . .
H23 H 1.0502 -0.0928 0.3201 0.042 Uiso 1 1 calc R U . . .
C24 C 1.06533(13) -0.17878(7) 0.26376(16) 0.0353(3) Uani 1 1 d . . . . .
H24 H 1.1208 -0.1702 0.2324 0.042 Uiso 1 1 calc R U . . .
C25 C 1.02606(12) -0.23779(7) 0.25751(15) 0.0305(3) Uani 1 1 d . . . . .
C26 C 0.94639(13) -0.24982(7) 0.30747(16) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.9213 -0.2899 0.3066 0.044 Uiso 1 1 calc R U . . .
C27 C 0.90353(13) -0.20348(7) 0.35851(16) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.8486 -0.2124 0.3905 0.043 Uiso 1 1 calc R U . . .
C28 C 1.13672(14) -0.27448(8) 0.14415(17) 0.0390(4) Uani 1 1 d . . . . .
H28A H 1.1546 -0.3123 0.1111 0.047 Uiso 1 1 calc R U . . .
H28B H 1.1053 -0.2463 0.0716 0.047 Uiso 1 1 calc R U . . .
H28C H 1.2020 -0.2569 0.2084 0.047 Uiso 1 1 calc R U . . .
C29 C 0.56440(12) 0.06501(7) 0.32251(15) 0.0316(3) Uani 1 1 d . . . . .
C30 C 0.48951(15) 0.01857(8) 0.27445(17) 0.0443(4) Uani 1 1 d . . . . .
H30 H 0.4813 -0.0111 0.3321 0.053 Uiso 1 1 calc R U . . .
C31 C 0.42690(17) 0.01600(9) 0.14137(18) 0.0521(5) Uani 1 1 d . . . . .
H31 H 0.3764 -0.0157 0.1085 0.062 Uiso 1 1 calc R U . . .
C32 C 0.43812(14) 0.05980(8) 0.05609(17) 0.0414(4) Uani 1 1 d . . . . .
C33 C 0.51424(13) 0.10571(8) 0.10382(16) 0.0379(4) Uani 1 1 d . . . . .
H33 H 0.5230 0.1352 0.0461 0.045 Uiso 1 1 calc R U . . .
C34 C 0.57754(13) 0.10793(7) 0.23755(15) 0.0347(3) Uani 1 1 d . . . . .
H34 H 0.6296 0.1388 0.2703 0.042 Uiso 1 1 calc R U . . .
C35 C 0.37972(19) 0.09896(10) -0.16318(18) 0.0592(5) Uani 1 1 d . . . . .
H35A H 0.3282 0.0899 -0.2511 0.071 Uiso 1 1 calc R U . . .
H35B H 0.3642 0.1388 -0.1363 0.071 Uiso 1 1 calc R U . . .
H35C H 0.4527 0.0986 -0.1634 0.071 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.6085(14) . ?
S1 N3 1.6101(14) . ?
O1 C32 1.364(2) . ?
O1 C35 1.429(2) . ?
O2 C25 1.3646(18) . ?
O2 C28 1.432(2) . ?
N1 C15 1.3772(19) . ?
N1 C1 1.3902(19) . ?
N1 C29 1.4396(19) . ?
N2 C15 1.318(2) . ?
N2 C14 1.3793(19) . ?
N3 C17 1.348(2) . ?
N4 C18 1.349(2) . ?
C1 C14 1.376(2) . ?
C1 C2 1.440(2) . ?
C2 C3 1.409(2) . ?
C2 C7 1.425(2) . ?
C3 C4 1.373(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.408(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.469(2) . ?
C8 C9 1.409(2) . ?
C8 C13 1.415(2) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.405(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.437(2) . ?
C15 C16 1.476(2) . ?
C16 C21 1.370(2) . ?
C16 C17 1.424(2) . ?
C17 C18 1.434(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.380(2) . ?
C19 C22 1.477(2) . ?
C20 C21 1.416(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.395(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(2) . ?
C26 C27 1.381(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.379(2) . ?
C29 C30 1.385(2) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.385(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?

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
N4 S1 N3 101.38(7) . . ?
C32 O1 C35 117.38(14) . . ?
C25 O2 C28 117.26(12) . . ?
C15 N1 C1 106.23(12) . . ?
C15 N1 C29 128.40(13) . . ?
C1 N1 C29 125.37(12) . . ?
C15 N2 C14 104.68(12) . . ?
C17 N3 S1 106.02(11) . . ?
C18 N4 S1 106.47(11) . . ?
C14 C1 N1 105.19(13) . . ?
C14 C1 C2 123.21(14) . . ?
N1 C1 C2 131.60(14) . . ?
C3 C2 C7 119.13(14) . . ?
C3 C2 C1 124.96(14) . . ?
C7 C2 C1 115.91(14) . . ?
C4 C3 C2 120.97(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.30(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.76(16) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.25(17) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.55(15) . . ?
C6 C7 C8 121.49(15) . . ?
C2 C7 C8 120.96(14) . . ?
C9 C8 C13 117.31(15) . . ?
C9 C8 C7 122.16(15) . . ?
C13 C8 C7 120.52(14) . . ?
C10 C9 C8 121.41(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.53(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.96(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.04(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.71(14) . . ?
C12 C13 C14 121.97(14) . . ?
C8 C13 C14 117.27(14) . . ?
C1 C14 N2 111.31(13) . . ?
C1 C14 C13 121.72(14) . . ?
N2 C14 C13 126.89(14) . . ?
N2 C15 N1 112.58(13) . . ?
N2 C15 C16 123.78(14) . . ?
N1 C15 C16 123.64(13) . . ?
C21 C16 C17 116.09(14) . . ?
C21 C16 C15 121.37(14) . . ?
C17 C16 C15 122.42(14) . . ?
N3 C17 C16 125.39(14) . . ?
N3 C17 C18 113.45(13) . . ?
C16 C17 C18 121.16(14) . . ?
N4 C18 C17 112.67(13) . . ?
N4 C18 C19 125.93(14) . . ?
C17 C18 C19 121.40(13) . . ?
C20 C19 C18 114.91(14) . . ?
C20 C19 C22 122.41(14) . . ?
C18 C19 C22 122.59(13) . . ?
C19 C20 C21 123.44(15) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C20 122.82(15) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C27 117.09(14) . . ?
C23 C22 C19 122.61(14) . . ?
C27 C22 C19 120.30(14) . . ?
C24 C23 C22 121.77(14) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.01(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
O2 C25 C26 116.00(13) . . ?
O2 C25 C24 124.87(14) . . ?
C26 C25 C24 119.12(14) . . ?
C27 C26 C25 120.59(14) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 121.38(15) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.10(15) . . ?
C34 C29 N1 119.61(13) . . ?
C30 C29 N1 119.93(14) . . ?
C31 C30 C29 119.68(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.41(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O1 C32 C33 124.08(16) . . ?
O1 C32 C31 116.01(15) . . ?
C33 C32 C31 119.91(16) . . ?
C32 C33 C34 119.51(15) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.36(15) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 0.09(13) . . . . ?
N3 S1 N4 C18 -0.70(13) . . . . ?
C15 N1 C1 C14 0.74(15) . . . . ?
C29 N1 C1 C14 -179.97(13) . . . . ?
C15 N1 C1 C2 -178.28(15) . . . . ?
C29 N1 C1 C2 1.0(2) . . . . ?
C14 C1 C2 C3 -173.13(14) . . . . ?
N1 C1 C2 C3 5.7(3) . . . . ?
C14 C1 C2 C7 6.2(2) . . . . ?
N1 C1 C2 C7 -174.98(14) . . . . ?
C7 C2 C3 C4 2.2(2) . . . . ?
C1 C2 C3 C4 -178.52(15) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 0.8(2) . . . . ?
C5 C6 C7 C8 -179.18(15) . . . . ?
C3 C2 C7 C6 -2.2(2) . . . . ?
C1 C2 C7 C6 178.49(14) . . . . ?
C3 C2 C7 C8 177.83(13) . . . . ?
C1 C2 C7 C8 -1.5(2) . . . . ?
C6 C7 C8 C9 -3.4(2) . . . . ?
C2 C7 C8 C9 176.56(15) . . . . ?
C6 C7 C8 C13 175.96(15) . . . . ?
C2 C7 C8 C13 -4.1(2) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 178.94(15) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C8 -1.9(2) . . . . ?
C11 C12 C13 C14 175.40(15) . . . . ?
C9 C8 C13 C12 1.9(2) . . . . ?
C7 C8 C13 C12 -177.51(14) . . . . ?
C9 C8 C13 C14 -175.48(14) . . . . ?
C7 C8 C13 C14 5.1(2) . . . . ?
N1 C1 C14 N2 -1.37(16) . . . . ?
C2 C1 C14 N2 177.75(13) . . . . ?
N1 C1 C14 C13 175.65(13) . . . . ?
C2 C1 C14 C13 -5.2(2) . . . . ?
C15 N2 C14 C1 1.44(16) . . . . ?
C15 N2 C14 C13 -175.38(14) . . . . ?
C12 C13 C14 C1 -178.00(14) . . . . ?
C8 C13 C14 C1 -0.7(2) . . . . ?
C12 C13 C14 N2 -1.5(2) . . . . ?
C8 C13 C14 N2 175.87(14) . . . . ?
C14 N2 C15 N1 -0.95(16) . . . . ?
C14 N2 C15 C16 179.22(14) . . . . ?
C1 N1 C15 N2 0.14(17) . . . . ?
C29 N1 C15 N2 -179.12(14) . . . . ?
C1 N1 C15 C16 179.96(13) . . . . ?
C29 N1 C15 C16 0.7(2) . . . . ?
N2 C15 C16 C21 57.6(2) . . . . ?
N1 C15 C16 C21 -122.22(17) . . . . ?
N2 C15 C16 C17 -118.35(17) . . . . ?
N1 C15 C16 C17 61.8(2) . . . . ?
S1 N3 C17 C16 179.80(13) . . . . ?
S1 N3 C17 C18 0.53(17) . . . . ?
C21 C16 C17 N3 -175.72(16) . . . . ?
C15 C16 C17 N3 0.4(2) . . . . ?
C21 C16 C17 C18 3.5(2) . . . . ?
C15 C16 C17 C18 179.62(14) . . . . ?
S1 N4 C18 C17 1.07(17) . . . . ?
S1 N4 C18 C19 -179.15(13) . . . . ?
N3 C17 C18 N4 -1.1(2) . . . . ?
C16 C17 C18 N4 179.61(14) . . . . ?
N3 C17 C18 C19 179.12(14) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
N4 C18 C19 C20 177.02(15) . . . . ?
C17 C18 C19 C20 -3.2(2) . . . . ?
N4 C18 C19 C22 -6.4(2) . . . . ?
C17 C18 C19 C22 173.39(14) . . . . ?
C18 C19 C20 C21 3.4(2) . . . . ?
C22 C19 C20 C21 -173.18(15) . . . . ?
C17 C16 C21 C20 -3.4(2) . . . . ?
C15 C16 C21 C20 -179.59(15) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C20 C19 C22 C23 -151.72(16) . . . . ?
C18 C19 C22 C23 31.9(2) . . . . ?
C20 C19 C22 C27 29.5(2) . . . . ?
C18 C19 C22 C27 -146.87(15) . . . . ?
C27 C22 C23 C24 1.3(2) . . . . ?
C19 C22 C23 C24 -177.52(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C28 O2 C25 C26 175.50(14) . . . . ?
C28 O2 C25 C24 -4.7(2) . . . . ?
C23 C24 C25 O2 178.49(15) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
O2 C25 C26 C27 -177.82(14) . . . . ?
C24 C25 C26 C27 2.4(2) . . . . ?
C25 C26 C27 C22 -1.2(3) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
C19 C22 C27 C26 178.20(15) . . . . ?
C15 N1 C29 C34 -102.44(19) . . . . ?
C1 N1 C29 C34 78.4(2) . . . . ?
C15 N1 C29 C30 84.4(2) . . . . ?
C1 N1 C29 C30 -94.74(19) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
N1 C29 C30 C31 172.14(17) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C35 O1 C32 C33 -0.8(3) . . . . ?
C35 O1 C32 C31 179.28(19) . . . . ?
C30 C31 C32 O1 -178.62(18) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
O1 C32 C33 C34 179.05(17) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C30 C29 C34 C33 1.4(2) . . . . ?
N1 C29 C34 C33 -171.74(14) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ygt073
_database_code_depnum_ccdc_archive 'CCDC 2232781'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H29 N5 O2 S'
_chemical_formula_moiety         'C40 H29 N5 O2 S'
_chemical_formula_weight         643.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   27.6505(2)
_cell_length_b                   10.34767(8)
_cell_length_c                   23.2526(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.4906(10)
_cell_angle_gamma                90.0000
_cell_volume                     6309.54(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13489
_cell_measurement_theta_min      4.35
_cell_measurement_theta_max      74.75
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688.00
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            19744
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         4.009
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5778
_reflns_number_gt                5326
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1126
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5778
_refine_ls_number_parameters     433
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0576P)²+4.6619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.10225(2) -0.15416(5) 0.09947(2) 0.05860(16) Uani 1 1 d . . . . .
O1 O 0.32508(5) -0.27128(11) 0.04577(6) 0.0485(3) Uani 1 1 d . . . . .
O2 O -0.10021(5) -0.29311(14) -0.23148(6) 0.0566(3) Uani 1 1 d . . . . .
N1 N 0.22763(5) 0.17336(11) 0.08613(6) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.17179(5) 0.33259(12) 0.08232(6) 0.0335(3) Uani 1 1 d . . . . .
N3 N 0.13684(6) -0.02896(15) 0.09921(6) 0.0471(3) Uani 1 1 d . . . . .
N4 N 0.06362(6) -0.15274(14) 0.03132(6) 0.0457(3) Uani 1 1 d . . . . .
N5 N -0.01085(10) 0.4082(3) -0.12876(17) 0.1085(9) Uani 1 1 d . . . . .
C1 C 0.25489(6) 0.27206(14) 0.12270(6) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.30745(6) 0.28191(14) 0.15964(7) 0.0332(3) Uani 1 1 d . . . . .
C3 C 0.34567(6) 0.19006(17) 0.16135(8) 0.0432(4) Uani 1 1 d . . . . .
H3 H 0.3374 0.1166 0.1363 0.052 Uiso 1 1 calc R U . . .
C4 C 0.39464(7) 0.20661(19) 0.19901(9) 0.0521(4) Uani 1 1 d . . . . .
H4 H 0.4196 0.1444 0.1998 0.063 Uiso 1 1 calc R U . . .
C5 C 0.40755(7) 0.31499(19) 0.23614(9) 0.0521(4) Uani 1 1 d . . . . .
H5 H 0.4412 0.3258 0.2620 0.063 Uiso 1 1 calc R U . . .
C6 C 0.37125(6) 0.40591(17) 0.23504(8) 0.0443(4) Uani 1 1 d . . . . .
H6 H 0.3806 0.4790 0.2602 0.053 Uiso 1 1 calc R U . . .
C7 C 0.32047(6) 0.39310(14) 0.19744(7) 0.0347(3) Uani 1 1 d . . . . .
C8 C 0.28208(6) 0.49103(14) 0.19766(7) 0.0338(3) Uani 1 1 d . . . . .
C9 C 0.29314(6) 0.59677(16) 0.23816(7) 0.0411(4) Uani 1 1 d . . . . .
H9 H 0.3261 0.6054 0.2661 0.049 Uiso 1 1 calc R U . . .
C10 C 0.25653(7) 0.68726(16) 0.23732(7) 0.0446(4) Uani 1 1 d . . . . .
H10 H 0.2647 0.7564 0.2650 0.054 Uiso 1 1 calc R U . . .
C11 C 0.20784(7) 0.67800(16) 0.19634(8) 0.0443(4) Uani 1 1 d . . . . .
H11 H 0.1832 0.7410 0.1960 0.053 Uiso 1 1 calc R U . . .
C12 C 0.19554(6) 0.57665(15) 0.15618(7) 0.0388(3) Uani 1 1 d . . . . .
H12 H 0.1626 0.5708 0.1281 0.047 Uiso 1 1 calc R U . . .
C13 C 0.23207(6) 0.48155(14) 0.15694(6) 0.0325(3) Uani 1 1 d . . . . .
C14 C 0.21945(6) 0.36779(14) 0.11977(6) 0.0313(3) Uani 1 1 d . . . . .
C15 C 0.17798(6) 0.21531(14) 0.06353(7) 0.0332(3) Uani 1 1 d . . . . .
C16 C 0.13600(6) 0.13805(14) 0.02328(7) 0.0343(3) Uani 1 1 d . . . . .
C17 C 0.11825(6) 0.02225(15) 0.04337(7) 0.0354(3) Uani 1 1 d . . . . .
C18 C 0.07563(6) -0.04802(14) 0.00429(7) 0.0344(3) Uani 1 1 d . . . . .
C19 C 0.04927(6) -0.00422(15) -0.05626(7) 0.0343(3) Uani 1 1 d . . . . .
C20 C 0.06656(6) 0.11089(15) -0.07190(7) 0.0391(3) Uani 1 1 d . . . . .
H20 H 0.0494 0.1458 -0.1103 0.047 Uiso 1 1 calc R U . . .
C21 C 0.10871(6) 0.18007(15) -0.03353(7) 0.0390(3) Uani 1 1 d . . . . .
H21 H 0.1183 0.2579 -0.0477 0.047 Uiso 1 1 calc R U . . .
C22 C 0.00791(6) -0.07907(15) -0.09944(7) 0.0356(3) Uani 1 1 d . . . . .
C23 C -0.02376(6) -0.16421(15) -0.08180(7) 0.0394(4) Uani 1 1 d . . . . .
H23 H -0.0200 -0.1728 -0.0404 0.047 Uiso 1 1 calc R U . . .
C24 C -0.06085(6) -0.23702(17) -0.12396(8) 0.0432(4) Uani 1 1 d . . . . .
H24 H -0.0819 -0.2936 -0.1110 0.052 Uiso 1 1 calc R U . . .
C25 C -0.06643(6) -0.22539(17) -0.18510(7) 0.0433(4) Uani 1 1 d . . . . .
C26 C -0.03644(7) -0.13951(19) -0.20362(8) 0.0485(4) Uani 1 1 d . . . . .
H26 H -0.0410 -0.1295 -0.2452 0.058 Uiso 1 1 calc R U . . .
C27 C 0.00019(6) -0.06803(18) -0.16177(7) 0.0441(4) Uani 1 1 d . . . . .
H27 H 0.0205 -0.0104 -0.1753 0.053 Uiso 1 1 calc R U . . .
C28 C -0.12852(8) -0.3914(2) -0.21497(10) 0.0585(5) Uani 1 1 d . . . . .
H28A H -0.1509 -0.4322 -0.2512 0.070 Uiso 1 1 calc R U . . .
H28B H -0.1054 -0.4555 -0.1905 0.070 Uiso 1 1 calc R U . . .
H28C H -0.1487 -0.3544 -0.1918 0.070 Uiso 1 1 calc R U . . .
C29 C 0.24846(5) 0.05264(14) 0.07366(7) 0.0325(3) Uani 1 1 d . . . . .
C30 C 0.26622(6) 0.04392(15) 0.02438(7) 0.0395(3) Uani 1 1 d . . . . .
H30 H 0.2613 0.1128 -0.0032 0.047 Uiso 1 1 calc R U . . .
C31 C 0.29125(7) -0.06642(16) 0.01603(8) 0.0429(4) Uani 1 1 d . . . . .
H31 H 0.3033 -0.0726 -0.0174 0.051 Uiso 1 1 calc R U . . .
C32 C 0.29865(6) -0.16837(14) 0.05686(7) 0.0364(3) Uani 1 1 d . . . . .
C33 C 0.28006(6) -0.16001(15) 0.10567(8) 0.0391(4) Uani 1 1 d . . . . .
H33 H 0.2844 -0.2293 0.1330 0.047 Uiso 1 1 calc R U . . .
C34 C 0.25504(6) -0.04882(15) 0.11381(7) 0.0377(3) Uani 1 1 d . . . . .
H34 H 0.2425 -0.0426 0.1469 0.045 Uiso 1 1 calc R U . . .
C35 C 0.33568(8) -0.37436(17) 0.08882(10) 0.0559(5) Uani 1 1 d . . . . .
H35A H 0.3545 -0.4416 0.0761 0.067 Uiso 1 1 calc R U . . .
H35B H 0.3558 -0.3419 0.1283 0.067 Uiso 1 1 calc R U . . .
H35C H 0.3039 -0.4096 0.0913 0.067 Uiso 1 1 calc R U . . .
C36 C 0.00207(13) 0.4801(3) -0.16814(16) 0.0918(8) Uani 1 1 d . . . . .
H36 H -0.0151 0.4705 -0.2099 0.110 Uiso 1 1 calc R U . . .
C37 C 0.03917(16) 0.5660(3) -0.1491(2) 0.1141(13) Uani 1 1 d . . . . .
H37 H 0.0484 0.6174 -0.1773 0.137 Uiso 1 1 calc R U . . .
C38 C 0.06484(11) 0.5806(3) -0.0865(3) 0.1102(13) Uani 1 1 d . . . . .
H38 H 0.0912 0.6413 -0.0722 0.132 Uiso 1 1 calc R U . . .
C39 C 0.05010(13) 0.5038(4) -0.04775(18) 0.1080(11) Uani 1 1 d . . . . .
H39 H 0.0664 0.5101 -0.0057 0.130 Uiso 1 1 calc R U . . .
C40 C 0.01267(13) 0.4199(3) -0.06963(17) 0.0956(9) Uani 1 1 d . . . . .
H40 H 0.0025 0.3673 -0.0426 0.115 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.6057(14) . ?
S1 N3 1.6115(15) . ?
O1 C32 1.3616(18) . ?
O1 C35 1.428(2) . ?
O2 C25 1.374(2) . ?
O2 C28 1.409(2) . ?
N1 C15 1.3754(19) . ?
N1 C1 1.3884(19) . ?
N1 C29 1.4429(18) . ?
N2 C15 1.3192(19) . ?
N2 C14 1.3782(19) . ?
N3 C17 1.344(2) . ?
N4 C18 1.346(2) . ?
N5 C36 1.314(4) . ?
N5 C40 1.327(4) . ?
C1 C14 1.380(2) . ?
C1 C2 1.438(2) . ?
C2 C3 1.413(2) . ?
C2 C7 1.423(2) . ?
C3 C4 1.370(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.405(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.469(2) . ?
C8 C13 1.410(2) . ?
C8 C9 1.412(2) . ?
C9 C10 1.375(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.373(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.406(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.436(2) . ?
C15 C16 1.474(2) . ?
C16 C21 1.368(2) . ?
C16 C17 1.428(2) . ?
C17 C18 1.437(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.375(2) . ?
C19 C22 1.479(2) . ?
C20 C21 1.417(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.392(2) . ?
C22 C27 1.401(2) . ?
C23 C24 1.394(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(3) . ?
C26 C27 1.377(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.378(2) . ?
C29 C30 1.385(2) . ?
C30 C31 1.380(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.390(2) . ?
C31 H31 0.9400 . ?
C32 C33 1.389(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.323(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.410(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.358(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.322(4) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?

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
N4 S1 N3 101.47(7) . . ?
C32 O1 C35 117.04(13) . . ?
C25 O2 C28 116.91(15) . . ?
C15 N1 C1 106.50(12) . . ?
C15 N1 C29 127.60(12) . . ?
C1 N1 C29 125.88(12) . . ?
C15 N2 C14 104.70(12) . . ?
C17 N3 S1 105.96(11) . . ?
C18 N4 S1 106.43(11) . . ?
C36 N5 C40 121.2(3) . . ?
C14 C1 N1 105.00(12) . . ?
C14 C1 C2 123.08(13) . . ?
N1 C1 C2 131.87(13) . . ?
C3 C2 C7 119.09(14) . . ?
C3 C2 C1 125.06(14) . . ?
C7 C2 C1 115.85(13) . . ?
C4 C3 C2 120.85(16) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.29(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.99(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.90(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 117.88(14) . . ?
C6 C7 C8 120.89(14) . . ?
C2 C7 C8 121.22(14) . . ?
C13 C8 C9 117.42(14) . . ?
C13 C8 C7 120.37(13) . . ?
C9 C8 C7 122.20(14) . . ?
C10 C9 C8 121.03(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.91(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.87(15) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.25(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.49(14) . . ?
C12 C13 C14 121.96(14) . . ?
C8 C13 C14 117.42(13) . . ?
N2 C14 C1 111.30(13) . . ?
N2 C14 C13 126.72(13) . . ?
C1 C14 C13 121.69(13) . . ?
N2 C15 N1 112.49(13) . . ?
N2 C15 C16 123.39(13) . . ?
N1 C15 C16 124.12(13) . . ?
C21 C16 C17 116.17(14) . . ?
C21 C16 C15 121.52(14) . . ?
C17 C16 C15 122.03(13) . . ?
N3 C17 C16 125.50(14) . . ?
N3 C17 C18 113.39(14) . . ?
C16 C17 C18 121.04(14) . . ?
N4 C18 C17 112.73(13) . . ?
N4 C18 C19 125.97(14) . . ?
C17 C18 C19 121.27(14) . . ?
C20 C19 C18 114.91(14) . . ?
C20 C19 C22 122.22(14) . . ?
C18 C19 C22 122.84(14) . . ?
C19 C20 C21 123.84(14) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C16 C21 C20 122.63(15) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C27 116.91(14) . . ?
C23 C22 C19 123.67(14) . . ?
C27 C22 C19 119.39(14) . . ?
C22 C23 C24 121.73(15) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.49(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O2 C25 C26 114.29(15) . . ?
O2 C25 C24 126.00(16) . . ?
C26 C25 C24 119.71(15) . . ?
C25 C26 C27 120.51(16) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.60(16) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.36(13) . . ?
C34 C29 N1 119.91(13) . . ?
C30 C29 N1 119.43(13) . . ?
C31 C30 C29 119.69(14) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.21(14) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
O1 C32 C33 124.28(14) . . ?
O1 C32 C31 115.83(13) . . ?
C33 C32 C31 119.88(14) . . ?
C34 C33 C32 119.56(14) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C29 C34 C33 120.27(14) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 120.0(4) . . ?
N5 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 N5 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
N5 C40 H40 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 0.78(13) . . . . ?
N3 S1 N4 C18 -1.47(13) . . . . ?
C15 N1 C1 C14 0.13(15) . . . . ?
C29 N1 C1 C14 178.62(13) . . . . ?
C15 N1 C1 C2 177.48(15) . . . . ?
C29 N1 C1 C2 -4.0(2) . . . . ?
C14 C1 C2 C3 -176.05(14) . . . . ?
N1 C1 C2 C3 7.0(3) . . . . ?
C14 C1 C2 C7 4.8(2) . . . . ?
N1 C1 C2 C7 -172.12(14) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -178.69(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 -0.3(2) . . . . ?
C5 C6 C7 C8 179.17(16) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C1 C2 C7 C6 179.07(14) . . . . ?
C3 C2 C7 C8 -179.60(14) . . . . ?
C1 C2 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C13 175.83(14) . . . . ?
C2 C7 C8 C13 -4.7(2) . . . . ?
C6 C7 C8 C9 -4.6(2) . . . . ?
C2 C7 C8 C9 174.90(14) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 179.85(14) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 -1.8(2) . . . . ?
C11 C12 C13 C14 173.96(15) . . . . ?
C9 C8 C13 C12 1.7(2) . . . . ?
C7 C8 C13 C12 -178.65(13) . . . . ?
C9 C8 C13 C14 -174.21(13) . . . . ?
C7 C8 C13 C14 5.4(2) . . . . ?
C15 N2 C14 C1 1.17(16) . . . . ?
C15 N2 C14 C13 -172.75(14) . . . . ?
N1 C1 C14 N2 -0.81(16) . . . . ?
C2 C1 C14 N2 -178.46(13) . . . . ?
N1 C1 C14 C13 173.46(12) . . . . ?
C2 C1 C14 C13 -4.2(2) . . . . ?
C12 C13 C14 N2 -3.7(2) . . . . ?
C8 C13 C14 N2 172.19(14) . . . . ?
C12 C13 C14 C1 -177.04(14) . . . . ?
C8 C13 C14 C1 -1.1(2) . . . . ?
C14 N2 C15 N1 -1.09(16) . . . . ?
C14 N2 C15 C16 178.33(13) . . . . ?
C1 N1 C15 N2 0.62(16) . . . . ?
C29 N1 C15 N2 -177.83(13) . . . . ?
C1 N1 C15 C16 -178.79(13) . . . . ?
C29 N1 C15 C16 2.8(2) . . . . ?
N2 C15 C16 C21 60.5(2) . . . . ?
N1 C15 C16 C21 -120.10(17) . . . . ?
N2 C15 C16 C17 -113.08(17) . . . . ?
N1 C15 C16 C17 66.3(2) . . . . ?
S1 N3 C17 C16 177.30(13) . . . . ?
S1 N3 C17 C18 0.14(17) . . . . ?
C21 C16 C17 N3 -174.01(15) . . . . ?
C15 C16 C17 N3 -0.1(2) . . . . ?
C21 C16 C17 C18 2.9(2) . . . . ?
C15 C16 C17 C18 176.89(13) . . . . ?
S1 N4 C18 C17 1.68(16) . . . . ?
S1 N4 C18 C19 -176.59(13) . . . . ?
N3 C17 C18 N4 -1.2(2) . . . . ?
C16 C17 C18 N4 -178.55(14) . . . . ?
N3 C17 C18 C19 177.12(14) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
N4 C18 C19 C20 175.32(15) . . . . ?
C17 C18 C19 C20 -2.8(2) . . . . ?
N4 C18 C19 C22 -6.8(2) . . . . ?
C17 C18 C19 C22 175.08(13) . . . . ?
C18 C19 C20 C21 3.2(2) . . . . ?
C22 C19 C20 C21 -174.73(14) . . . . ?
C17 C16 C21 C20 -2.7(2) . . . . ?
C15 C16 C21 C20 -176.70(14) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C20 C19 C22 C23 -154.29(15) . . . . ?
C18 C19 C22 C23 28.0(2) . . . . ?
C20 C19 C22 C27 27.4(2) . . . . ?
C18 C19 C22 C27 -150.32(15) . . . . ?
C27 C22 C23 C24 1.1(2) . . . . ?
C19 C22 C23 C24 -177.17(14) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C28 O2 C25 C26 174.03(16) . . . . ?
C28 O2 C25 C24 -6.1(3) . . . . ?
C23 C24 C25 O2 178.14(16) . . . . ?
C23 C24 C25 C26 -1.9(2) . . . . ?
O2 C25 C26 C27 -177.99(16) . . . . ?
C24 C25 C26 C27 2.1(3) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C23 C22 C27 C26 -1.0(2) . . . . ?
C19 C22 C27 C26 177.37(16) . . . . ?
C15 N1 C29 C34 -98.05(19) . . . . ?
C1 N1 C29 C34 83.78(19) . . . . ?
C15 N1 C29 C30 88.13(19) . . . . ?
C1 N1 C29 C30 -90.04(18) . . . . ?
C34 C29 C30 C31 -0.9(2) . . . . ?
N1 C29 C30 C31 172.90(14) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C35 O1 C32 C33 -2.4(2) . . . . ?
C35 O1 C32 C31 176.65(17) . . . . ?
C30 C31 C32 O1 -178.08(15) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
O1 C32 C33 C34 177.90(15) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C30 C29 C34 C33 0.8(2) . . . . ?
N1 C29 C34 C33 -172.97(14) . . . . ?
C32 C33 C34 C29 0.2(2) . . . . ?
C40 N5 C36 C37 0.1(4) . . . . ?
N5 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 N5 0.3(5) . . . . ?
C36 N5 C40 C39 -0.2(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ygt104
_database_code_depnum_ccdc_archive 'CCDC 2232783'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H24 N4 O2 S'
_chemical_formula_moiety         'C35 H24 N4 O2 S'
_chemical_formula_weight         564.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.20306(9)
_cell_length_b                   21.16656(17)
_cell_length_c                   22.98109(18)
_cell_angle_alpha                69.0121(7)
_cell_angle_beta                 87.5755(6)
_cell_angle_gamma                87.6112(6)
_cell_volume                     5534.93(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36885
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      75.04
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352.00
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            73764
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.926
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             20185
_reflns_number_gt                17489
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1731
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20185
_refine_ls_number_parameters     1513
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0900P)²+3.5192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.11554(5) 0.08849(3) 0.94045(3) 0.05261(16) Uani 1 1 d . . . . .
S2 S 0.42078(6) 0.69403(4) 0.66770(4) 0.0669(2) Uani 1 1 d . . . . .
S3 S 0.71540(7) 0.17822(4) 1.05232(5) 0.0813(3) Uani 1 1 d . . . . .
S4 S 0.66378(8) 0.94131(5) 0.56040(4) 0.0829(3) Uani 1 1 d . . . . .
O1 O 0.1832(2) -0.23900(16) 1.2863(3) 0.189(3) Uani 1 1 d . . . . .
O2 O 0.50480(18) 0.20695(13) 0.94974(12) 0.0808(7) Uani 1 1 d . . . . .
O3 O 0.89574(16) 0.40898(15) 1.22495(10) 0.0831(7) Uani 1 1 d . . . . .
O4 O 1.21507(17) 0.32925(12) 0.79446(10) 0.0734(6) Uani 1 1 d . . . . .
O5 O 0.5165(2) 0.37216(13) 0.81810(10) 0.0868(7) Uani 1 1 d . . . . .
O6 O 0.9868(2) 0.86615(16) 0.59269(15) 0.0999(8) Uani 1 1 d . . . . .
O7 O 0.3982(2) 1.20313(12) 0.20130(12) 0.0826(6) Uani 1 1 d . . . . .
O8 O 0.1334(2) 0.73091(14) 0.57506(13) 0.0923(8) Uani 1 1 d . . . . .
N1 N -0.18691(16) -0.07723(10) 1.19986(9) 0.0475(5) Uani 1 1 d . . . . .
N2 N -0.29251(17) -0.00018(11) 1.12943(10) 0.0511(5) Uani 1 1 d . . . . .
N3 N -0.16482(17) 0.04831(10) 1.00925(10) 0.0492(5) Uani 1 1 d . . . . .
N4 N 0.00198(17) 0.10948(10) 0.95557(10) 0.0493(5) Uani 1 1 d . . . . .
N5 N 0.53537(15) 0.39214(10) 1.09118(9) 0.0412(4) Uani 1 1 d . . . . .
N6 N 0.43968(16) 0.37488(10) 1.01758(9) 0.0461(4) Uani 1 1 d . . . . .
N7 N 0.6405(2) 0.23967(12) 1.05919(12) 0.0644(6) Uani 1 1 d . . . . .
N8 N 0.8044(2) 0.21835(11) 0.99948(12) 0.0622(6) Uani 1 1 d . . . . .
N9 N 0.35334(16) 0.52206(11) 0.58463(9) 0.0471(4) Uani 1 1 d . . . . .
N10 N 0.36731(18) 0.58703(11) 0.48305(10) 0.0518(5) Uani 1 1 d . . . . .
N11 N 0.39417(18) 0.64507(12) 0.63059(11) 0.0585(5) Uani 1 1 d . . . . .
N12 N 0.5427(2) 0.71658(13) 0.64242(12) 0.0618(6) Uani 1 1 d . . . . .
N13 N 0.7763(2) 1.05753(12) 0.30615(12) 0.0635(6) Uani 1 1 d . . . . .
N14 N 0.8823(2) 0.97653(13) 0.37296(12) 0.0715(7) Uani 1 1 d . . . . .
N15 N 0.7214(2) 0.97024(14) 0.49212(13) 0.0727(7) Uani 1 1 d . . . . .
N16 N 0.5630(2) 0.90218(14) 0.54767(12) 0.0714(7) Uani 1 1 d . . . . .
C1 C -0.2949(2) -0.09757(12) 1.21447(11) 0.0459(5) Uani 1 1 d . . . . .
C2 C -0.3421(2) -0.15503(13) 1.26256(11) 0.0485(5) Uani 1 1 d . . . . .
C3 C -0.2828(2) -0.20495(14) 1.30910(13) 0.0589(7) Uani 1 1 d . . . . .
H3 H -0.2064 -0.2017 1.3102 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3349(3) -0.25857(16) 1.35305(14) 0.0682(8) Uani 1 1 d . . . . .
H4 H -0.2941 -0.2909 1.3844 0.082 Uiso 1 1 calc R U . . .
C5 C -0.4474(3) -0.26505(15) 1.35133(14) 0.0659(8) Uani 1 1 d . . . . .
H5 H -0.4826 -0.3023 1.3808 0.079 Uiso 1 1 calc R U . . .
C6 C -0.5066(2) -0.21719(15) 1.30675(13) 0.0595(7) Uani 1 1 d . . . . .
H6 H -0.5825 -0.2224 1.3058 0.071 Uiso 1 1 calc R U . . .
C7 C -0.4579(2) -0.16003(13) 1.26183(12) 0.0498(6) Uani 1 1 d . . . . .
C8 C -0.5239(2) -0.10822(13) 1.21641(12) 0.0504(6) Uani 1 1 d . . . . .
C9 C -0.6394(2) -0.11031(16) 1.21630(15) 0.0643(7) Uani 1 1 d . . . . .
H9 H -0.6757 -0.1457 1.2473 0.077 Uiso 1 1 calc R U . . .
C10 C -0.6992(2) -0.06245(19) 1.17252(16) 0.0757(9) Uani 1 1 d . . . . .
H10 H -0.7761 -0.0651 1.1737 0.091 Uiso 1 1 calc R U . . .
C11 C -0.6481(3) -0.0096(2) 1.12602(17) 0.0831(10) Uani 1 1 d . . . . .
H11 H -0.6899 0.0225 1.0951 0.100 Uiso 1 1 calc R U . . .
C12 C -0.5367(2) -0.00452(17) 1.12531(15) 0.0684(8) Uani 1 1 d . . . . .
H12 H -0.5022 0.0318 1.0944 0.082 Uiso 1 1 calc R U . . .
C13 C -0.4740(2) -0.05292(14) 1.17023(12) 0.0522(6) Uani 1 1 d . . . . .
C14 C -0.3568(2) -0.04951(12) 1.17086(12) 0.0472(5) Uani 1 1 d . . . . .
C15 C -0.1920(2) -0.01822(12) 1.14747(12) 0.0477(5) Uani 1 1 d . . . . .
C16 C -0.0950(2) 0.01997(12) 1.11586(12) 0.0468(5) Uani 1 1 d . . . . .
C17 C -0.08810(19) 0.05006(11) 1.04916(11) 0.0439(5) Uani 1 1 d . . . . .
C18 C 0.00786(19) 0.08541(11) 1.01809(11) 0.0438(5) Uani 1 1 d . . . . .
C19 C 0.0984(2) 0.09365(12) 1.05218(12) 0.0469(5) Uani 1 1 d . . . . .
C20 C 0.0854(2) 0.06676(14) 1.11572(12) 0.0522(6) Uani 1 1 d . . . . .
H20 H 0.1415 0.0727 1.1400 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0081(2) 0.03043(13) 1.14694(12) 0.0524(6) Uani 1 1 d . . . . .
H21 H -0.0105 0.0128 1.1908 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2004(2) 0.12694(12) 1.02097(11) 0.0473(5) Uani 1 1 d . . . . .
C23 C 0.2547(2) 0.10833(13) 0.97478(12) 0.0509(6) Uani 1 1 d . . . . .
H23 H 0.2215 0.0782 0.9597 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3561(2) 0.13313(14) 0.95064(13) 0.0556(6) Uani 1 1 d . . . . .
H24 H 0.3921 0.1190 0.9203 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4048(2) 0.17885(15) 0.97116(14) 0.0593(7) Uani 1 1 d . . . . .
C26 C 0.3508(2) 0.19985(16) 1.01545(15) 0.0656(8) Uani 1 1 d . . . . .
H26 H 0.3825 0.2321 1.0285 0.079 Uiso 1 1 calc R U . . .
C27 C 0.2506(2) 0.17362(15) 1.04049(13) 0.0583(7) Uani 1 1 d . . . . .
H27 H 0.2155 0.1875 1.0713 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5663(3) 0.1834(3) 0.9072(2) 0.1075(15) Uani 1 1 d . . . . .
H28A H 0.6347 0.2071 0.8958 0.129 Uiso 1 1 calc R U . . .
H28B H 0.5817 0.1352 0.9268 0.129 Uiso 1 1 calc R U . . .
H28C H 0.5243 0.1918 0.8702 0.129 Uiso 1 1 calc R U . . .
C29 C -0.0906(2) -0.11817(13) 1.22232(12) 0.0486(5) Uani 1 1 d . . . . .
C30 C -0.0380(3) -0.11775(18) 1.27406(16) 0.0786(9) Uani 1 1 d . . . . .
H30 H -0.0638 -0.0900 1.2960 0.094 Uiso 1 1 calc R U . . .
C31 C 0.0559(4) -0.1605(3) 1.2930(2) 0.127(2) Uani 1 1 d . . . . .
H31 H 0.0934 -0.1606 1.3279 0.152 Uiso 1 1 calc R U . . .
C32 C 0.0935(3) -0.2016(2) 1.2618(4) 0.146(3) Uani 1 1 d . . . . .
C33 C 0.0397(3) -0.20104(18) 1.2127(3) 0.1099(18) Uani 1 1 d . . . . .
H33 H 0.0650 -0.2294 1.1912 0.132 Uiso 1 1 calc R U . . .
C34 C -0.0519(2) -0.16033(14) 1.19204(14) 0.0616(7) Uani 1 1 d . . . . .
H34 H -0.0882 -0.1613 1.1571 0.074 Uiso 1 1 calc R U . . .
C35 C 0.2361(6) -0.2692(4) 1.2286(5) 0.232(5) Uani 1 1 d . . . . .
H35A H 0.3017 -0.2968 1.2434 0.278 Uiso 1 1 calc R U . . .
H35B H 0.1817 -0.2961 1.2194 0.278 Uiso 1 1 calc R U . . .
H35C H 0.2542 -0.2312 1.1911 0.278 Uiso 1 1 calc R U . . .
C36 C 0.42501(18) 0.40135(11) 1.10518(10) 0.0399(5) Uani 1 1 d . . . . .
C37 C 0.37183(19) 0.41811(11) 1.15504(10) 0.0420(5) Uani 1 1 d . . . . .
C38 C 0.4269(2) 0.42960(13) 1.20269(11) 0.0498(6) Uani 1 1 d . . . . .
H38 H 0.5040 0.4278 1.2023 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3698(2) 0.44349(15) 1.24982(13) 0.0584(7) Uani 1 1 d . . . . .
H39 H 0.4077 0.4512 1.2813 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2559(2) 0.44608(15) 1.25054(13) 0.0607(7) Uani 1 1 d . . . . .
H40 H 0.2166 0.4548 1.2831 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2002(2) 0.43608(13) 1.20415(13) 0.0546(6) Uani 1 1 d . . . . .
H41 H 0.1231 0.4385 1.2054 0.065 Uiso 1 1 calc R U . . .
C42 C 0.25506(19) 0.42226(11) 1.15467(11) 0.0444(5) Uani 1 1 d . . . . .
C43 C 0.19471(19) 0.41357(11) 1.10427(11) 0.0434(5) Uani 1 1 d . . . . .
C44 C 0.0798(2) 0.42298(13) 1.09991(13) 0.0533(6) Uani 1 1 d . . . . .
H44 H 0.0395 0.4343 1.1307 0.064 Uiso 1 1 calc R U . . .
C45 C 0.0257(2) 0.41592(14) 1.05155(15) 0.0604(7) Uani 1 1 d . . . . .
H45 H -0.0509 0.4230 1.0495 0.072 Uiso 1 1 calc R U . . .
C46 C 0.0824(2) 0.39853(15) 1.00564(15) 0.0612(7) Uani 1 1 d . . . . .
H46 H 0.0445 0.3937 0.9728 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1945(2) 0.38837(14) 1.00827(13) 0.0534(6) Uani 1 1 d . . . . .
H47 H 0.2329 0.3758 0.9776 0.064 Uiso 1 1 calc R U . . .
C48 C 0.25160(19) 0.39673(11) 1.05660(11) 0.0440(5) Uani 1 1 d . . . . .
C49 C 0.36917(18) 0.39023(11) 1.05928(11) 0.0421(5) Uani 1 1 d . . . . .
C50 C 0.53786(19) 0.37614(12) 1.03831(11) 0.0428(5) Uani 1 1 d . . . . .
C51 C 0.64166(19) 0.36365(12) 1.00817(11) 0.0430(5) Uani 1 1 d . . . . .
C52 C 0.6834(2) 0.29680(12) 1.01850(11) 0.0455(5) Uani 1 1 d . . . . .
C53 C 0.7789(2) 0.28532(12) 0.98442(11) 0.0451(5) Uani 1 1 d . . . . .
C54 C 0.83575(19) 0.34070(12) 0.93994(11) 0.0428(5) Uani 1 1 d . . . . .
C55 C 0.7942(2) 0.40353(13) 0.93396(13) 0.0545(6) Uani 1 1 d . . . . .
H55 H 0.8309 0.4414 0.9065 0.065 Uiso 1 1 calc R U . . .
C56 C 0.6992(2) 0.41499(13) 0.96668(13) 0.0540(6) Uani 1 1 d . . . . .
H56 H 0.6749 0.4598 0.9594 0.065 Uiso 1 1 calc R U . . .
C57 C 0.93370(19) 0.33275(12) 0.90260(11) 0.0446(5) Uani 1 1 d . . . . .
C58 C 1.0134(2) 0.28218(12) 0.92539(11) 0.0472(5) Uani 1 1 d . . . . .
H58 H 1.0026 0.2490 0.9652 0.057 Uiso 1 1 calc R U . . .
C59 C 1.1086(2) 0.27910(13) 0.89132(12) 0.0490(5) Uani 1 1 d . . . . .
H59 H 1.1614 0.2443 0.9080 0.059 Uiso 1 1 calc R U . . .
C60 C 1.1254(2) 0.32734(14) 0.83277(12) 0.0546(6) Uani 1 1 d . . . . .
C61 C 1.0472(3) 0.37816(17) 0.80902(14) 0.0728(9) Uani 1 1 d . . . . .
H61 H 1.0585 0.4113 0.7693 0.087 Uiso 1 1 calc R U . . .
C62 C 0.9526(2) 0.38070(15) 0.84313(13) 0.0645(8) Uani 1 1 d . . . . .
H62 H 0.8998 0.4154 0.8261 0.077 Uiso 1 1 calc R U . . .
C63 C 1.2956(2) 0.27666(16) 0.81445(15) 0.0648(7) Uani 1 1 d . . . . .
H63A H 1.3540 0.2845 0.7829 0.078 Uiso 1 1 calc R U . . .
H63B H 1.3255 0.2757 0.8532 0.078 Uiso 1 1 calc R U . . .
H63C H 1.2626 0.2337 0.8210 0.078 Uiso 1 1 calc R U . . .
C64 C 0.63027(18) 0.39529(12) 1.12498(11) 0.0429(5) Uani 1 1 d . . . . .
C65 C 0.6838(2) 0.45561(14) 1.11085(12) 0.0533(6) Uani 1 1 d . . . . .
H65 H 0.6595 0.4946 1.0783 0.064 Uiso 1 1 calc R U . . .
C66 C 0.7731(2) 0.45812(16) 1.14488(14) 0.0616(7) Uani 1 1 d . . . . .
H66 H 0.8100 0.4989 1.1354 0.074 Uiso 1 1 calc R U . . .
C67 C 0.8083(2) 0.40061(17) 1.19306(12) 0.0592(7) Uani 1 1 d . . . . .
C68 C 0.7570(2) 0.34063(16) 1.20553(12) 0.0600(7) Uani 1 1 d . . . . .
H68 H 0.7824 0.3014 1.2373 0.072 Uiso 1 1 calc R U . . .
C69 C 0.6677(2) 0.33759(14) 1.17153(12) 0.0524(6) Uani 1 1 d . . . . .
H69 H 0.6327 0.2964 1.1801 0.063 Uiso 1 1 calc R U . . .
C70 C 0.9356(4) 0.3505(3) 1.2734(2) 0.135(2) Uani 1 1 d . . . . .
H70A H 0.9970 0.3623 1.2926 0.162 Uiso 1 1 calc R U . . .
H70B H 0.8776 0.3328 1.3046 0.162 Uiso 1 1 calc R U . . .
H70C H 0.9594 0.3163 1.2562 0.162 Uiso 1 1 calc R U . . .
C71 C 0.27435(19) 0.50053(13) 0.55420(11) 0.0464(5) Uani 1 1 d . . . . .
C72 C 0.1970(2) 0.44718(13) 0.57713(12) 0.0505(6) Uani 1 1 d . . . . .
C73 C 0.1837(2) 0.40417(14) 0.63985(13) 0.0569(6) Uani 1 1 d . . . . .
H73 H 0.2275 0.4099 0.6702 0.068 Uiso 1 1 calc R U . . .
C74 C 0.1082(2) 0.35422(16) 0.65757(16) 0.0676(8) Uani 1 1 d . . . . .
H74 H 0.1006 0.3260 0.6997 0.081 Uiso 1 1 calc R U . . .
C75 C 0.0429(3) 0.34529(17) 0.61335(18) 0.0736(8) Uani 1 1 d . . . . .
H75 H -0.0089 0.3110 0.6254 0.088 Uiso 1 1 calc R U . . .
C76 C 0.0540(2) 0.38643(17) 0.55217(17) 0.0685(8) Uani 1 1 d . . . . .
H76 H 0.0090 0.3797 0.5229 0.082 Uiso 1 1 calc R U . . .
C77 C 0.1304(2) 0.43855(14) 0.53139(13) 0.0540(6) Uani 1 1 d . . . . .
C78 C 0.1410(2) 0.48176(15) 0.46581(13) 0.0560(6) Uani 1 1 d . . . . .
C79 C 0.0761(3) 0.47413(18) 0.41954(15) 0.0678(8) Uani 1 1 d . . . . .
H79 H 0.0237 0.4402 0.4312 0.081 Uiso 1 1 calc R U . . .
C80 C 0.0872(3) 0.5144(2) 0.35864(16) 0.0773(9) Uani 1 1 d . . . . .
H80 H 0.0430 0.5076 0.3290 0.093 Uiso 1 1 calc R U . . .
C81 C 0.1630(3) 0.5653(2) 0.33975(15) 0.0785(9) Uani 1 1 d . . . . .
H81 H 0.1702 0.5930 0.2975 0.094 Uiso 1 1 calc R U . . .
C82 C 0.2277(2) 0.57530(18) 0.38317(13) 0.0662(8) Uani 1 1 d . . . . .
H82 H 0.2789 0.6100 0.3706 0.079 Uiso 1 1 calc R U . . .
C83 C 0.2174(2) 0.53385(15) 0.44596(12) 0.0540(6) Uani 1 1 d . . . . .
C84 C 0.2850(2) 0.54143(13) 0.49258(12) 0.0495(6) Uani 1 1 d . . . . .
C85 C 0.4070(2) 0.57379(13) 0.53908(11) 0.0481(5) Uani 1 1 d . . . . .
C86 C 0.4969(2) 0.61075(13) 0.55134(12) 0.0495(6) Uani 1 1 d . . . . .
C87 C 0.4847(2) 0.64424(13) 0.59513(12) 0.0496(6) Uani 1 1 d . . . . .
C88 C 0.5706(2) 0.68511(13) 0.60183(12) 0.0514(6) Uani 1 1 d . . . . .
C89 C 0.6705(2) 0.69287(14) 0.56603(13) 0.0542(6) Uani 1 1 d . . . . .
C90 C 0.6780(2) 0.65952(14) 0.52497(14) 0.0587(7) Uani 1 1 d . . . . .
H90 H 0.7427 0.6632 0.5004 0.070 Uiso 1 1 calc R U . . .
C91 C 0.5936(2) 0.61977(14) 0.51752(13) 0.0548(6) Uani 1 1 d . . . . .
H91 H 0.6043 0.5986 0.4880 0.066 Uiso 1 1 calc R U . . .
C92 C 0.7568(2) 0.73710(14) 0.57187(15) 0.0604(7) Uani 1 1 d . . . . .
C93 C 0.7915(3) 0.73427(17) 0.62960(16) 0.0694(8) Uani 1 1 d . . . . .
H93 H 0.7609 0.7025 0.6660 0.083 Uiso 1 1 calc R U . . .
C94 C 0.8694(3) 0.77678(19) 0.63476(19) 0.0779(9) Uani 1 1 d . . . . .
H94 H 0.8931 0.7731 0.6743 0.093 Uiso 1 1 calc R U . . .
C95 C 0.9124(3) 0.82450(19) 0.58223(19) 0.0776(9) Uani 1 1 d . . . . .
C96 C 0.8812(3) 0.82883(17) 0.52430(19) 0.0794(9) Uani 1 1 d . . . . .
H96 H 0.9120 0.8612 0.4884 0.095 Uiso 1 1 calc R U . . .
C97 C 0.8028(3) 0.78467(17) 0.51897(17) 0.0716(8) Uani 1 1 d . . . . .
H97 H 0.7815 0.7874 0.4793 0.086 Uiso 1 1 calc R U . . .
C98 C 1.0177(4) 0.9224(3) 0.5413(3) 0.1158(16) Uani 1 1 d . . . . .
H98A H 1.0699 0.9480 0.5539 0.139 Uiso 1 1 calc R U . . .
H98B H 1.0511 0.9074 0.5093 0.139 Uiso 1 1 calc R U . . .
H98C H 0.9534 0.9508 0.5251 0.139 Uiso 1 1 calc R U . . .
C99 C 0.3939(2) 0.48650(13) 0.64598(11) 0.0478(5) Uani 1 1 d . . . . .
C100 C 0.3464(2) 0.49513(15) 0.69798(12) 0.0571(6) Uani 1 1 d . . . . .
H100 H 0.2874 0.5263 0.6940 0.068 Uiso 1 1 calc R U . . .
C101 C 0.3861(3) 0.45739(15) 0.75697(12) 0.0619(7) Uani 1 1 d . . . . .
H101 H 0.3535 0.4628 0.7927 0.074 Uiso 1 1 calc R U . . .
C102 C 0.4722(3) 0.41266(16) 0.76242(13) 0.0626(7) Uani 1 1 d . . . . .
C103 C 0.5203(3) 0.40464(17) 0.71039(14) 0.0678(8) Uani 1 1 d . . . . .
H103 H 0.5799 0.3738 0.7146 0.081 Uiso 1 1 calc R U . . .
C104 C 0.4821(2) 0.44141(15) 0.65190(12) 0.0573(6) Uani 1 1 d . . . . .
H104 H 0.5155 0.4359 0.6163 0.069 Uiso 1 1 calc R U . . .
C105 C 0.4746(4) 0.3806(2) 0.87322(15) 0.0976(13) Uani 1 1 d . . . . .
H10A H 0.5125 0.3493 0.9088 0.117 Uiso 1 1 calc R U . . .
H10B H 0.4857 0.4266 0.8707 0.117 Uiso 1 1 calc R U . . .
H10C H 0.3968 0.3716 0.8780 0.117 Uiso 1 1 calc R U . . .
C106 C 0.8852(3) 1.07384(14) 0.28780(14) 0.0621(7) Uani 1 1 d . . . . .
C107 C 0.9330(3) 1.13039(14) 0.23846(14) 0.0625(7) Uani 1 1 d . . . . .
C108 C 0.8723(3) 1.18440(15) 0.19635(16) 0.0742(9) Uani 1 1 d . . . . .
H108 H 0.7952 1.1850 0.1994 0.089 Uiso 1 1 calc R U . . .
C109 C 0.9252(3) 1.23622(17) 0.15074(18) 0.0815(10) Uani 1 1 d . . . . .
H109 H 0.8841 1.2715 0.1223 0.098 Uiso 1 1 calc R U . . .
C110 C 1.0391(3) 1.23639(16) 0.14666(17) 0.0773(9) Uani 1 1 d . . . . .
H110 H 1.0749 1.2725 0.1162 0.093 Uiso 1 1 calc R U . . .
C111 C 1.0999(3) 1.18384(15) 0.18713(15) 0.0683(8) Uani 1 1 d . . . . .
H111 H 1.1769 1.1845 0.1834 0.082 Uiso 1 1 calc R U . . .
C112 C 1.0496(3) 1.12917(14) 0.23395(14) 0.0617(7) Uani 1 1 d . . . . .
C113 C 1.1159(3) 1.07299(15) 0.27477(14) 0.0617(7) Uani 1 1 d . . . . .
C114 C 1.2301(3) 1.06740(17) 0.26722(16) 0.0713(8) Uani 1 1 d . . . . .
H114 H 1.2667 1.1014 0.2349 0.086 Uiso 1 1 calc R U . . .
C115 C 1.2897(3) 1.0133(2) 0.30603(18) 0.0820(9) Uani 1 1 d . . . . .
H115 H 1.3661 1.0105 0.2997 0.098 Uiso 1 1 calc R U . . .
C116 C 1.2379(3) 0.9627(2) 0.35465(18) 0.0866(10) Uani 1 1 d . . . . .
H116 H 1.2792 0.9262 0.3815 0.104 Uiso 1 1 calc R U . . .
C117 C 1.1273(3) 0.96633(19) 0.36320(17) 0.0813(9) Uani 1 1 d . . . . .
H117 H 1.0926 0.9321 0.3961 0.098 Uiso 1 1 calc R U . . .
C118 C 1.0642(3) 1.02025(16) 0.32375(15) 0.0675(8) Uani 1 1 d . . . . .
C119 C 0.9476(3) 1.02337(15) 0.32896(14) 0.0652(7) Uani 1 1 d . . . . .
C120 C 0.7805(3) 0.99853(14) 0.35791(14) 0.0645(7) Uani 1 1 d . . . . .
C121 C 0.6829(3) 0.96266(14) 0.38998(14) 0.0628(7) Uani 1 1 d . . . . .
C122 C 0.6620(2) 0.94922(13) 0.45509(14) 0.0594(7) Uani 1 1 d . . . . .
C123 C 0.5702(2) 0.91006(14) 0.48672(13) 0.0586(7) Uani 1 1 d . . . . .
C124 C 0.4983(2) 0.88311(13) 0.45469(13) 0.0577(6) Uani 1 1 d . . . . .
C125 C 0.5212(3) 0.89813(15) 0.39216(14) 0.0665(8) Uani 1 1 d . . . . .
H125 H 0.4751 0.8816 0.3694 0.080 Uiso 1 1 calc R U . . .
C126 C 0.6112(3) 0.93727(16) 0.36059(15) 0.0718(9) Uani 1 1 d . . . . .
H126 H 0.6220 0.9462 0.3177 0.086 Uiso 1 1 calc R U . . .
C127 C 0.4040(2) 0.84171(14) 0.48650(13) 0.0569(6) Uani 1 1 d . . . . .
C128 C 0.3374(3) 0.85796(15) 0.53040(14) 0.0633(7) Uani 1 1 d . . . . .
H128 H 0.3542 0.8953 0.5411 0.076 Uiso 1 1 calc R U . . .
C129 C 0.2483(3) 0.82061(16) 0.55808(15) 0.0681(8) Uani 1 1 d . . . . .
H129 H 0.2044 0.8324 0.5875 0.082 Uiso 1 1 calc R U . . .
C130 C 0.2226(3) 0.76569(17) 0.54300(15) 0.0683(8) Uani 1 1 d . . . . .
C131 C 0.2860(3) 0.74840(16) 0.50003(16) 0.0715(8) Uani 1 1 d . . . . .
H131 H 0.2682 0.7111 0.4895 0.086 Uiso 1 1 calc R U . . .
C132 C 0.3765(3) 0.78633(15) 0.47220(15) 0.0645(7) Uani 1 1 d . . . . .
H132 H 0.4201 0.7742 0.4430 0.077 Uiso 1 1 calc R U . . .
C133 C 0.0962(5) 0.6797(3) 0.5563(3) 0.134(2) Uani 1 1 d . . . . .
H13A H 0.0332 0.6589 0.5822 0.161 Uiso 1 1 calc R U . . .
H13B H 0.0753 0.6990 0.5130 0.161 Uiso 1 1 calc R U . . .
H13C H 0.1543 0.6458 0.5606 0.161 Uiso 1 1 calc R U . . .
C134 C 0.6768(2) 1.09390(13) 0.28031(13) 0.0579(7) Uani 1 1 d . . . . .
C135 C 0.6179(3) 1.12859(15) 0.31225(14) 0.0643(7) Uani 1 1 d . . . . .
H135 H 0.6424 1.1283 0.3506 0.077 Uiso 1 1 calc R U . . .
C136 C 0.5212(3) 1.16444(14) 0.28745(14) 0.0632(7) Uani 1 1 d . . . . .
H136 H 0.4794 1.1871 0.3096 0.076 Uiso 1 1 calc R U . . .
C137 C 0.4882(3) 1.16623(15) 0.23068(14) 0.0663(8) Uani 1 1 d . . . . .
C138 C 0.5452(3) 1.12956(18) 0.19952(15) 0.0723(8) Uani 1 1 d . . . . .
H138 H 0.5199 1.1292 0.1616 0.087 Uiso 1 1 calc R U . . .
C139 C 0.6397(3) 1.09347(17) 0.22449(15) 0.0723(9) Uani 1 1 d . . . . .
H139 H 0.6788 1.0685 0.2034 0.087 Uiso 1 1 calc R U . . .
C140 C 0.3397(4) 1.2433(2) 0.2312(3) 0.1104(15) Uani 1 1 d . . . . .
H14A H 0.2783 1.2668 0.2061 0.132 Uiso 1 1 calc R U . . .
H14B H 0.3126 1.2143 0.2720 0.132 Uiso 1 1 calc R U . . .
H14C H 0.3883 1.2761 0.2360 0.132 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.606(2) . ?
S1 N3 1.607(2) . ?
S2 N12 1.602(3) . ?
S2 N11 1.610(2) . ?
S3 N7 1.609(2) . ?
S3 N8 1.613(2) . ?
S4 N16 1.604(3) . ?
S4 N15 1.608(3) . ?
O1 C32 1.343(5) . ?
O1 C35 1.755(12) . ?
O2 C25 1.373(3) . ?
O2 C28 1.422(4) . ?
O3 C67 1.371(3) . ?
O3 C70 1.421(5) . ?
O4 C60 1.368(3) . ?
O4 C63 1.413(4) . ?
O5 C102 1.378(3) . ?
O5 C105 1.413(4) . ?
O6 C95 1.377(4) . ?
O6 C98 1.394(6) . ?
O7 C137 1.373(4) . ?
O7 C140 1.426(5) . ?
O8 C130 1.371(4) . ?
O8 C133 1.400(5) . ?
N1 C15 1.391(3) . ?
N1 C1 1.393(3) . ?
N1 C29 1.430(3) . ?
N2 C15 1.309(3) . ?
N2 C14 1.380(3) . ?
N3 C17 1.349(3) . ?
N4 C18 1.345(3) . ?
N5 C50 1.372(3) . ?
N5 C36 1.393(3) . ?
N5 C64 1.438(3) . ?
N6 C50 1.313(3) . ?
N6 C49 1.376(3) . ?
N7 C52 1.346(3) . ?
N8 C53 1.359(3) . ?
N9 C85 1.380(3) . ?
N9 C71 1.396(3) . ?
N9 C99 1.438(3) . ?
N10 C85 1.324(3) . ?
N10 C84 1.378(3) . ?
N11 C87 1.348(3) . ?
N12 C88 1.352(3) . ?
N13 C120 1.383(4) . ?
N13 C106 1.396(4) . ?
N13 C134 1.441(4) . ?
N14 C120 1.325(4) . ?
N14 C119 1.386(4) . ?
N15 C122 1.341(4) . ?
N16 C123 1.349(4) . ?
C1 C14 1.371(4) . ?
C1 C2 1.440(3) . ?
C2 C3 1.406(4) . ?
C2 C7 1.423(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.362(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.412(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.455(4) . ?
C8 C13 1.408(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.357(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.436(3) . ?
C15 C16 1.472(3) . ?
C16 C21 1.372(4) . ?
C16 C17 1.434(3) . ?
C17 C18 1.435(3) . ?
C18 C19 1.432(3) . ?
C19 C20 1.369(4) . ?
C19 C22 1.482(3) . ?
C20 C21 1.420(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.393(4) . ?
C22 C27 1.394(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.382(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.373(4) . ?
C29 C30 1.378(4) . ?
C30 C31 1.412(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.367(9) . ?
C31 H31 0.9400 . ?
C32 C33 1.327(9) . ?
C33 C34 1.374(5) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C49 1.373(3) . ?
C36 C37 1.438(3) . ?
C37 C38 1.406(3) . ?
C37 C42 1.424(3) . ?
C38 C39 1.376(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9400 . ?
C40 C41 1.371(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.409(3) . ?
C41 H41 0.9400 . ?
C42 C43 1.468(3) . ?
C43 C44 1.411(3) . ?
C43 C48 1.416(3) . ?
C44 C45 1.372(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9400 . ?
C46 C47 1.376(4) . ?
C46 H46 0.9400 . ?
C47 C48 1.403(4) . ?
C47 H47 0.9400 . ?
C48 C49 1.437(3) . ?
C50 C51 1.478(3) . ?
C51 C56 1.359(4) . ?
C51 C52 1.424(3) . ?
C52 C53 1.437(3) . ?
C53 C54 1.432(3) . ?
C54 C55 1.365(3) . ?
C54 C57 1.481(3) . ?
C55 C56 1.415(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.386(3) . ?
C57 C62 1.397(4) . ?
C58 C59 1.385(3) . ?
C58 H58 0.9400 . ?
C59 C60 1.380(4) . ?
C59 H59 0.9400 . ?
C60 C61 1.380(4) . ?
C61 C62 1.377(4) . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 C69 1.379(3) . ?
C64 C65 1.385(4) . ?
C65 C66 1.381(4) . ?
C65 H65 0.9400 . ?
C66 C67 1.387(4) . ?
C66 H66 0.9400 . ?
C67 C68 1.371(4) . ?
C68 C69 1.384(4) . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C84 1.374(4) . ?
C71 C72 1.436(4) . ?
C72 C73 1.409(4) . ?
C72 C77 1.422(4) . ?
C73 C74 1.369(4) . ?
C73 H73 0.9400 . ?
C74 C75 1.386(5) . ?
C74 H74 0.9400 . ?
C75 C76 1.367(5) . ?
C75 H75 0.9400 . ?
C76 C77 1.409(4) . ?
C76 H76 0.9400 . ?
C77 C78 1.460(4) . ?
C78 C83 1.408(4) . ?
C78 C79 1.410(4) . ?
C79 C80 1.357(5) . ?
C79 H79 0.9400 . ?
C80 C81 1.386(5) . ?
C80 H80 0.9400 . ?
C81 C82 1.377(4) . ?
C81 H81 0.9400 . ?
C82 C83 1.398(4) . ?
C82 H82 0.9400 . ?
C83 C84 1.436(4) . ?
C85 C86 1.466(4) . ?
C86 C91 1.367(4) . ?
C86 C87 1.424(4) . ?
C87 C88 1.434(4) . ?
C88 C89 1.424(4) . ?
C89 C90 1.364(4) . ?
C89 C92 1.479(4) . ?
C90 C91 1.410(4) . ?
C90 H90 0.9400 . ?
C91 H91 0.9400 . ?
C92 C97 1.386(4) . ?
C92 C93 1.390(4) . ?
C93 C94 1.373(5) . ?
C93 H93 0.9400 . ?
C94 C95 1.368(5) . ?
C94 H94 0.9400 . ?
C95 C96 1.371(5) . ?
C96 C97 1.403(5) . ?
C96 H96 0.9400 . ?
C97 H97 0.9400 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99 C100 1.374(4) . ?
C99 C104 1.386(4) . ?
C100 C101 1.399(4) . ?
C100 H100 0.9400 . ?
C101 C102 1.363(4) . ?
C101 H101 0.9400 . ?
C102 C103 1.372(4) . ?
C103 C104 1.380(4) . ?
C103 H103 0.9400 . ?
C104 H104 0.9400 . ?
C105 H10A 0.9700 . ?
C105 H10B 0.9700 . ?
C105 H10C 0.9700 . ?
C106 C119 1.373(4) . ?
C106 C107 1.446(4) . ?
C107 C108 1.411(5) . ?
C107 C112 1.422(4) . ?
C108 C109 1.377(4) . ?
C108 H108 0.9400 . ?
C109 C110 1.390(5) . ?
C109 H109 0.9400 . ?
C110 C111 1.379(5) . ?
C110 H110 0.9400 . ?
C111 C112 1.409(4) . ?
C111 H111 0.9400 . ?
C112 C113 1.461(4) . ?
C113 C114 1.402(4) . ?
C113 C118 1.418(4) . ?
C114 C115 1.374(5) . ?
C114 H114 0.9400 . ?
C115 C116 1.391(5) . ?
C115 H115 0.9400 . ?
C116 C117 1.358(5) . ?
C116 H116 0.9400 . ?
C117 C118 1.401(5) . ?
C117 H117 0.9400 . ?
C118 C119 1.423(5) . ?
C120 C121 1.462(4) . ?
C121 C126 1.364(5) . ?
C121 C122 1.433(4) . ?
C122 C123 1.430(4) . ?
C123 C124 1.426(4) . ?
C124 C125 1.375(4) . ?
C124 C127 1.477(4) . ?
C125 C126 1.413(4) . ?
C125 H125 0.9400 . ?
C126 H126 0.9400 . ?
C127 C132 1.383(4) . ?
C127 C128 1.398(4) . ?
C128 C129 1.366(4) . ?
C128 H128 0.9400 . ?
C129 C130 1.378(4) . ?
C129 H129 0.9400 . ?
C130 C131 1.370(5) . ?
C131 C132 1.386(4) . ?
C131 H131 0.9400 . ?
C132 H132 0.9400 . ?
C133 H13A 0.9700 . ?
C133 H13B 0.9700 . ?
C133 H13C 0.9700 . ?
C134 C135 1.375(4) . ?
C134 C139 1.381(4) . ?
C135 C136 1.402(5) . ?
C135 H135 0.9400 . ?
C136 C137 1.369(4) . ?
C136 H136 0.9400 . ?
C137 C138 1.382(5) . ?
C138 C139 1.383(5) . ?
C138 H138 0.9400 . ?
C139 H139 0.9400 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?

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
N4 S1 N3 101.62(11) . . ?
N12 S2 N11 101.83(12) . . ?
N7 S3 N8 101.49(12) . . ?
N16 S4 N15 101.04(14) . . ?
C32 O1 C35 105.2(7) . . ?
C25 O2 C28 117.7(3) . . ?
C67 O3 C70 116.7(3) . . ?
C60 O4 C63 118.4(2) . . ?
C102 O5 C105 117.8(3) . . ?
C95 O6 C98 116.4(3) . . ?
C137 O7 C140 117.3(3) . . ?
C130 O8 C133 117.0(3) . . ?
C15 N1 C1 105.7(2) . . ?
C15 N1 C29 126.0(2) . . ?
C1 N1 C29 126.0(2) . . ?
C15 N2 C14 104.7(2) . . ?
C17 N3 S1 106.14(16) . . ?
C18 N4 S1 106.12(16) . . ?
C50 N5 C36 106.19(18) . . ?
C50 N5 C64 124.90(18) . . ?
C36 N5 C64 128.87(18) . . ?
C50 N6 C49 104.57(19) . . ?
C52 N7 S3 106.13(17) . . ?
C53 N8 S3 106.33(17) . . ?
C85 N9 C71 106.1(2) . . ?
C85 N9 C99 124.4(2) . . ?
C71 N9 C99 127.2(2) . . ?
C85 N10 C84 104.6(2) . . ?
C87 N11 S2 105.68(18) . . ?
C88 N12 S2 106.30(19) . . ?
C120 N13 C106 106.0(3) . . ?
C120 N13 C134 124.7(2) . . ?
C106 N13 C134 129.3(2) . . ?
C120 N14 C119 104.7(3) . . ?
C122 N15 S4 106.4(2) . . ?
C123 N16 S4 106.7(2) . . ?
C14 C1 N1 105.2(2) . . ?
C14 C1 C2 122.7(2) . . ?
N1 C1 C2 132.1(2) . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 125.0(2) . . ?
C7 C2 C1 116.0(2) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C2 117.6(2) . . ?
C6 C7 C8 121.2(2) . . ?
C2 C7 C8 121.2(2) . . ?
C13 C8 C9 116.9(3) . . ?
C13 C8 C7 120.6(2) . . ?
C9 C8 C7 122.5(2) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.7(2) . . ?
C12 C13 C14 122.0(2) . . ?
C8 C13 C14 117.3(2) . . ?
C1 C14 N2 111.7(2) . . ?
C1 C14 C13 122.1(2) . . ?
N2 C14 C13 126.2(2) . . ?
N2 C15 N1 112.6(2) . . ?
N2 C15 C16 123.6(2) . . ?
N1 C15 C16 123.8(2) . . ?
C21 C16 C17 115.9(2) . . ?
C21 C16 C15 123.5(2) . . ?
C17 C16 C15 120.6(2) . . ?
N3 C17 C16 126.4(2) . . ?
N3 C17 C18 112.9(2) . . ?
C16 C17 C18 120.7(2) . . ?
N4 C18 C19 125.2(2) . . ?
N4 C18 C17 113.2(2) . . ?
C19 C18 C17 121.6(2) . . ?
C20 C19 C18 115.3(2) . . ?
C20 C19 C22 122.2(2) . . ?
C18 C19 C22 122.4(2) . . ?
C19 C20 C21 123.5(2) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C16 C21 C20 122.8(2) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C27 117.5(2) . . ?
C23 C22 C19 121.1(2) . . ?
C27 C22 C19 121.2(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
O2 C25 C26 115.9(3) . . ?
O2 C25 C24 124.5(3) . . ?
C26 C25 C24 119.6(2) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.3(3) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.6(3) . . ?
C34 C29 N1 118.4(2) . . ?
C30 C29 N1 122.0(3) . . ?
C29 C30 C31 117.8(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 O1 127.6(8) . . ?
C33 C32 C31 118.6(4) . . ?
O1 C32 C31 113.8(8) . . ?
C32 C33 C34 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C33 120.2(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C36 N5 104.85(19) . . ?
C49 C36 C37 123.4(2) . . ?
N5 C36 C37 131.7(2) . . ?
C38 C37 C42 119.6(2) . . ?
C38 C37 C36 124.6(2) . . ?
C42 C37 C36 115.7(2) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 117.2(2) . . ?
C41 C42 C43 121.5(2) . . ?
C37 C42 C43 121.3(2) . . ?
C44 C43 C48 117.1(2) . . ?
C44 C43 C42 122.5(2) . . ?
C48 C43 C42 120.3(2) . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.7(2) . . ?
C47 C48 C49 122.0(2) . . ?
C43 C48 C49 117.3(2) . . ?
C36 C49 N6 111.6(2) . . ?
C36 C49 C48 121.8(2) . . ?
N6 C49 C48 126.6(2) . . ?
N6 C50 N5 112.8(2) . . ?
N6 C50 C51 124.8(2) . . ?
N5 C50 C51 122.3(2) . . ?
C56 C51 C52 116.5(2) . . ?
C56 C51 C50 121.9(2) . . ?
C52 C51 C50 121.5(2) . . ?
N7 C52 C51 125.4(2) . . ?
N7 C52 C53 113.8(2) . . ?
C51 C52 C53 120.8(2) . . ?
N8 C53 C54 126.7(2) . . ?
N8 C53 C52 112.2(2) . . ?
C54 C53 C52 121.0(2) . . ?
C55 C54 C53 115.3(2) . . ?
C55 C54 C57 120.7(2) . . ?
C53 C54 C57 124.1(2) . . ?
C54 C55 C56 123.8(2) . . ?
C54 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
C51 C56 C55 122.5(2) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C62 117.1(2) . . ?
C58 C57 C54 123.1(2) . . ?
C62 C57 C54 119.6(2) . . ?
C59 C58 C57 122.0(2) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
O4 C60 C61 115.4(2) . . ?
O4 C60 C59 125.1(2) . . ?
C61 C60 C59 119.4(2) . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 121.3(3) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
O4 C63 H63A 109.5 . . ?
O4 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O4 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 120.3(2) . . ?
C69 C64 N5 119.4(2) . . ?
C65 C64 N5 120.3(2) . . ?
C66 C65 C64 119.5(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 120.1(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 O3 124.6(3) . . ?
C68 C67 C66 120.0(2) . . ?
O3 C67 C66 115.5(3) . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.8(3) . . ?
C64 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
O3 C70 H70A 109.5 . . ?
O3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C84 C71 N9 105.1(2) . . ?
C84 C71 C72 123.6(2) . . ?
N9 C71 C72 131.2(2) . . ?
C73 C72 C77 119.2(2) . . ?
C73 C72 C71 125.3(2) . . ?
C77 C72 C71 115.5(2) . . ?
C74 C73 C72 121.4(3) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 122.5(3) . . ?
C75 C76 H76 118.7 . . ?
C77 C76 H76 118.7 . . ?
C76 C77 C72 117.0(3) . . ?
C76 C77 C78 121.6(3) . . ?
C72 C77 C78 121.4(2) . . ?
C83 C78 C79 116.8(3) . . ?
C83 C78 C77 120.7(2) . . ?
C79 C78 C77 122.5(3) . . ?
C80 C79 C78 121.9(3) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C79 C80 C81 120.7(3) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 119.7(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C78 120.9(3) . . ?
C82 C83 C84 121.9(3) . . ?
C78 C83 C84 117.2(2) . . ?
C71 C84 N10 111.7(2) . . ?
C71 C84 C83 121.6(2) . . ?
N10 C84 C83 126.7(2) . . ?
N10 C85 N9 112.5(2) . . ?
N10 C85 C86 123.6(2) . . ?
N9 C85 C86 123.9(2) . . ?
C91 C86 C87 116.3(2) . . ?
C91 C86 C85 121.6(2) . . ?
C87 C86 C85 121.8(2) . . ?
N11 C87 C86 125.9(2) . . ?
N11 C87 C88 113.6(2) . . ?
C86 C87 C88 120.4(2) . . ?
N12 C88 C89 125.7(2) . . ?
N12 C88 C87 112.6(2) . . ?
C89 C88 C87 121.6(2) . . ?
C90 C89 C88 115.5(2) . . ?
C90 C89 C92 123.4(3) . . ?
C88 C89 C92 121.0(2) . . ?
C89 C90 C91 123.3(3) . . ?
C89 C90 H90 118.3 . . ?
C91 C90 H90 118.3 . . ?
C86 C91 C90 122.8(3) . . ?
C86 C91 H91 118.6 . . ?
C90 C91 H91 118.6 . . ?
C97 C92 C93 118.0(3) . . ?
C97 C92 C89 120.1(3) . . ?
C93 C92 C89 121.9(3) . . ?
C94 C93 C92 121.6(3) . . ?
C94 C93 H93 119.2 . . ?
C92 C93 H93 119.2 . . ?
C95 C94 C93 119.8(3) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 120.6(3) . . ?
C94 C95 O6 115.1(3) . . ?
C96 C95 O6 124.3(4) . . ?
C95 C96 C97 119.6(3) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
C92 C97 C96 120.3(3) . . ?
C92 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
O6 C98 H98A 109.5 . . ?
O6 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O6 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 120.0(2) . . ?
C100 C99 N9 121.9(2) . . ?
C104 C99 N9 118.1(2) . . ?
C99 C100 C101 119.8(3) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C102 C101 C100 119.8(3) . . ?
C102 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
C101 C102 C103 120.4(3) . . ?
C101 C102 O5 124.7(3) . . ?
C103 C102 O5 114.9(3) . . ?
C102 C103 C104 120.5(3) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C103 C104 C99 119.5(3) . . ?
C103 C104 H104 120.3 . . ?
C99 C104 H104 120.3 . . ?
O5 C105 H10A 109.5 . . ?
O5 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
O5 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C119 C106 N13 105.6(2) . . ?
C119 C106 C107 122.5(3) . . ?
N13 C106 C107 131.9(3) . . ?
C108 C107 C112 120.0(3) . . ?
C108 C107 C106 124.5(3) . . ?
C112 C107 C106 115.4(3) . . ?
C109 C108 C107 120.4(3) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C108 C109 C110 120.2(3) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C111 C110 C109 120.3(3) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C110 C111 C112 121.7(3) . . ?
C110 C111 H111 119.2 . . ?
C112 C111 H111 119.2 . . ?
C111 C112 C107 117.4(3) . . ?
C111 C112 C113 120.5(3) . . ?
C107 C112 C113 122.0(3) . . ?
C114 C113 C118 117.3(3) . . ?
C114 C113 C112 123.0(3) . . ?
C118 C113 C112 119.7(3) . . ?
C115 C114 C113 121.4(3) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C116 120.5(4) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C117 C116 C115 119.7(4) . . ?
C117 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C116 C117 C118 121.1(3) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C117 C118 C113 120.0(3) . . ?
C117 C118 C119 122.5(3) . . ?
C113 C118 C119 117.5(3) . . ?
C106 C119 N14 111.3(3) . . ?
C106 C119 C118 122.6(3) . . ?
N14 C119 C118 126.1(3) . . ?
N14 C120 N13 112.5(3) . . ?
N14 C120 C121 124.0(3) . . ?
N13 C120 C121 123.4(3) . . ?
C126 C121 C122 116.9(3) . . ?
C126 C121 C120 122.0(3) . . ?
C122 C121 C120 121.0(3) . . ?
N15 C122 C123 113.4(3) . . ?
N15 C122 C121 126.3(3) . . ?
C123 C122 C121 120.3(3) . . ?
N16 C123 C124 126.4(3) . . ?
N16 C123 C122 112.5(3) . . ?
C124 C123 C122 121.1(3) . . ?
C125 C124 C123 116.3(3) . . ?
C125 C124 C127 121.6(3) . . ?
C123 C124 C127 122.2(2) . . ?
C124 C125 C126 122.8(3) . . ?
C124 C125 H125 118.6 . . ?
C126 C125 H125 118.6 . . ?
C121 C126 C125 122.5(3) . . ?
C121 C126 H126 118.7 . . ?
C125 C126 H126 118.7 . . ?
C132 C127 C128 117.5(3) . . ?
C132 C127 C124 120.7(3) . . ?
C128 C127 C124 121.7(2) . . ?
C129 C128 C127 121.2(3) . . ?
C129 C128 H128 119.4 . . ?
C127 C128 H128 119.4 . . ?
C128 C129 C130 120.1(3) . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C131 C130 O8 124.9(3) . . ?
C131 C130 C129 120.3(3) . . ?
O8 C130 C129 114.9(3) . . ?
C130 C131 C132 119.5(3) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 H131 120.3 . . ?
C127 C132 C131 121.4(3) . . ?
C127 C132 H132 119.3 . . ?
C131 C132 H132 119.3 . . ?
O8 C133 H13A 109.5 . . ?
O8 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
O8 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C135 C134 C139 120.1(3) . . ?
C135 C134 N13 119.2(3) . . ?
C139 C134 N13 120.7(3) . . ?
C134 C135 C136 119.8(3) . . ?
C134 C135 H135 120.1 . . ?
C136 C135 H135 120.1 . . ?
C137 C136 C135 119.5(3) . . ?
C137 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
C136 C137 O7 123.4(3) . . ?
C136 C137 C138 120.7(3) . . ?
O7 C137 C138 115.9(3) . . ?
C137 C138 C139 119.6(3) . . ?
C137 C138 H138 120.2 . . ?
C139 C138 H138 120.2 . . ?
C134 C139 C138 120.2(3) . . ?
C134 C139 H139 119.9 . . ?
C138 C139 H139 119.9 . . ?
O7 C140 H14A 109.5 . . ?
O7 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
O7 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 0.51(18) . . . . ?
N3 S1 N4 C18 -0.58(18) . . . . ?
N8 S3 N7 C52 0.3(2) . . . . ?
N7 S3 N8 C53 0.6(2) . . . . ?
N12 S2 N11 C87 0.2(2) . . . . ?
N11 S2 N12 C88 -0.4(2) . . . . ?
N16 S4 N15 C122 -0.4(2) . . . . ?
N15 S4 N16 C123 0.2(3) . . . . ?
C15 N1 C1 C14 -0.7(3) . . . . ?
C29 N1 C1 C14 -164.5(2) . . . . ?
C15 N1 C1 C2 178.7(3) . . . . ?
C29 N1 C1 C2 14.9(4) . . . . ?
C14 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C2 C3 2.0(4) . . . . ?
C14 C1 C2 C7 1.0(4) . . . . ?
N1 C1 C2 C7 -178.3(2) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C2 2.8(4) . . . . ?
C5 C6 C7 C8 -177.3(3) . . . . ?
C3 C2 C7 C6 -2.8(4) . . . . ?
C1 C2 C7 C6 177.5(2) . . . . ?
C3 C2 C7 C8 177.3(2) . . . . ?
C1 C2 C7 C8 -2.4(3) . . . . ?
C6 C7 C8 C13 -177.3(2) . . . . ?
C2 C7 C8 C13 2.6(4) . . . . ?
C6 C7 C8 C9 3.0(4) . . . . ?
C2 C7 C8 C9 -177.1(3) . . . . ?
C13 C8 C9 C10 2.1(4) . . . . ?
C7 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C9 C8 C13 C12 -2.6(4) . . . . ?
C7 C8 C13 C12 177.7(3) . . . . ?
C9 C8 C13 C14 178.6(2) . . . . ?
C7 C8 C13 C14 -1.2(4) . . . . ?
N1 C1 C14 N2 0.3(3) . . . . ?
C2 C1 C14 N2 -179.2(2) . . . . ?
N1 C1 C14 C13 179.8(2) . . . . ?
C2 C1 C14 C13 0.3(4) . . . . ?
C15 N2 C14 C1 0.3(3) . . . . ?
C15 N2 C14 C13 -179.2(2) . . . . ?
C12 C13 C14 C1 -179.1(3) . . . . ?
C8 C13 C14 C1 -0.2(4) . . . . ?
C12 C13 C14 N2 0.3(4) . . . . ?
C8 C13 C14 N2 179.2(2) . . . . ?
C14 N2 C15 N1 -0.8(3) . . . . ?
C14 N2 C15 C16 179.4(2) . . . . ?
C1 N1 C15 N2 1.0(3) . . . . ?
C29 N1 C15 N2 164.8(2) . . . . ?
C1 N1 C15 C16 -179.2(2) . . . . ?
C29 N1 C15 C16 -15.4(4) . . . . ?
N2 C15 C16 C21 139.6(3) . . . . ?
N1 C15 C16 C21 -40.1(4) . . . . ?
N2 C15 C16 C17 -39.0(4) . . . . ?
N1 C15 C16 C17 141.3(2) . . . . ?
S1 N3 C17 C16 -179.2(2) . . . . ?
S1 N3 C17 C18 -0.3(2) . . . . ?
C21 C16 C17 N3 -177.8(2) . . . . ?
C15 C16 C17 N3 0.9(4) . . . . ?
C21 C16 C17 C18 3.4(3) . . . . ?
C15 C16 C17 C18 -177.9(2) . . . . ?
S1 N4 C18 C19 -178.8(2) . . . . ?
S1 N4 C18 C17 0.5(2) . . . . ?
N3 C17 C18 N4 -0.1(3) . . . . ?
C16 C17 C18 N4 178.8(2) . . . . ?
N3 C17 C18 C19 179.2(2) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
N4 C18 C19 C20 178.0(2) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
N4 C18 C19 C22 -3.9(4) . . . . ?
C17 C18 C19 C22 176.8(2) . . . . ?
C18 C19 C20 C21 2.6(4) . . . . ?
C22 C19 C20 C21 -175.4(2) . . . . ?
C17 C16 C21 C20 -2.0(4) . . . . ?
C15 C16 C21 C20 179.3(2) . . . . ?
C19 C20 C21 C16 -1.1(4) . . . . ?
C20 C19 C22 C23 128.5(3) . . . . ?
C18 C19 C22 C23 -49.4(4) . . . . ?
C20 C19 C22 C27 -45.8(4) . . . . ?
C18 C19 C22 C27 136.3(3) . . . . ?
C27 C22 C23 C24 2.2(4) . . . . ?
C19 C22 C23 C24 -172.3(2) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C28 O2 C25 C26 175.9(4) . . . . ?
C28 O2 C25 C24 -5.2(5) . . . . ?
C23 C24 C25 O2 -179.4(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
O2 C25 C26 C27 -179.0(3) . . . . ?
C24 C25 C26 C27 2.1(5) . . . . ?
C25 C26 C27 C22 -1.5(5) . . . . ?
C23 C22 C27 C26 -0.7(4) . . . . ?
C19 C22 C27 C26 173.9(3) . . . . ?
C15 N1 C29 C34 -77.0(3) . . . . ?
C1 N1 C29 C34 83.6(3) . . . . ?
C15 N1 C29 C30 104.9(3) . . . . ?
C1 N1 C29 C30 -94.5(3) . . . . ?
C34 C29 C30 C31 1.2(4) . . . . ?
N1 C29 C30 C31 179.3(3) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C35 O1 C32 C33 15.6(6) . . . . ?
C35 O1 C32 C31 -164.8(5) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C30 C31 C32 O1 -179.7(3) . . . . ?
O1 C32 C33 C34 179.9(4) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C30 C29 C34 C33 -1.1(4) . . . . ?
N1 C29 C34 C33 -179.2(2) . . . . ?
C32 C33 C34 C29 0.2(5) . . . . ?
C50 N5 C36 C49 -0.1(2) . . . . ?
C64 N5 C36 C49 -177.7(2) . . . . ?
C50 N5 C36 C37 179.4(2) . . . . ?
C64 N5 C36 C37 1.8(4) . . . . ?
C49 C36 C37 C38 179.8(2) . . . . ?
N5 C36 C37 C38 0.4(4) . . . . ?
C49 C36 C37 C42 0.4(3) . . . . ?
N5 C36 C37 C42 -179.0(2) . . . . ?
C42 C37 C38 C39 1.3(4) . . . . ?
C36 C37 C38 C39 -178.1(2) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C37 0.8(4) . . . . ?
C40 C41 C42 C43 -178.2(2) . . . . ?
C38 C37 C42 C41 -1.8(3) . . . . ?
C36 C37 C42 C41 177.7(2) . . . . ?
C38 C37 C42 C43 177.3(2) . . . . ?
C36 C37 C42 C43 -3.3(3) . . . . ?
C41 C42 C43 C44 4.4(4) . . . . ?
C37 C42 C43 C44 -174.6(2) . . . . ?
C41 C42 C43 C48 -177.2(2) . . . . ?
C37 C42 C43 C48 3.8(3) . . . . ?
C48 C43 C44 C45 0.2(4) . . . . ?
C42 C43 C44 C45 178.6(2) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C47 C48 C43 2.0(4) . . . . ?
C46 C47 C48 C49 -176.6(2) . . . . ?
C44 C43 C48 C47 -1.5(3) . . . . ?
C42 C43 C48 C47 -180.0(2) . . . . ?
C44 C43 C48 C49 177.1(2) . . . . ?
C42 C43 C48 C49 -1.3(3) . . . . ?
N5 C36 C49 N6 -0.2(3) . . . . ?
C37 C36 C49 N6 -179.8(2) . . . . ?
N5 C36 C49 C48 -178.4(2) . . . . ?
C37 C36 C49 C48 2.0(4) . . . . ?
C50 N6 C49 C36 0.5(3) . . . . ?
C50 N6 C49 C48 178.6(2) . . . . ?
C47 C48 C49 C36 177.1(2) . . . . ?
C43 C48 C49 C36 -1.5(3) . . . . ?
C47 C48 C49 N6 -0.8(4) . . . . ?
C43 C48 C49 N6 -179.4(2) . . . . ?
C49 N6 C50 N5 -0.6(3) . . . . ?
C49 N6 C50 C51 -179.1(2) . . . . ?
C36 N5 C50 N6 0.4(3) . . . . ?
C64 N5 C50 N6 178.1(2) . . . . ?
C36 N5 C50 C51 179.0(2) . . . . ?
C64 N5 C50 C51 -3.3(4) . . . . ?
N6 C50 C51 C56 93.4(3) . . . . ?
N5 C50 C51 C56 -84.9(3) . . . . ?
N6 C50 C51 C52 -83.0(3) . . . . ?
N5 C50 C51 C52 98.6(3) . . . . ?
S3 N7 C52 C51 178.9(2) . . . . ?
S3 N7 C52 C53 -1.0(3) . . . . ?
C56 C51 C52 N7 177.6(3) . . . . ?
C50 C51 C52 N7 -5.8(4) . . . . ?
C56 C51 C52 C53 -2.5(4) . . . . ?
C50 C51 C52 C53 174.1(2) . . . . ?
S3 N8 C53 C54 179.3(2) . . . . ?
S3 N8 C53 C52 -1.3(3) . . . . ?
N7 C52 C53 N8 1.6(3) . . . . ?
C51 C52 C53 N8 -178.4(2) . . . . ?
N7 C52 C53 C54 -179.0(2) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
N8 C53 C54 C55 -179.2(3) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
N8 C53 C54 C57 0.2(4) . . . . ?
C52 C53 C54 C57 -179.2(2) . . . . ?
C53 C54 C55 C56 -2.6(4) . . . . ?
C57 C54 C55 C56 178.1(3) . . . . ?
C52 C51 C56 C55 1.4(4) . . . . ?
C50 C51 C56 C55 -175.2(3) . . . . ?
C54 C55 C56 C51 1.2(5) . . . . ?
C55 C54 C57 C58 143.8(3) . . . . ?
C53 C54 C57 C58 -35.6(4) . . . . ?
C55 C54 C57 C62 -31.3(4) . . . . ?
C53 C54 C57 C62 149.4(3) . . . . ?
C62 C57 C58 C59 0.5(4) . . . . ?
C54 C57 C58 C59 -174.7(2) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C63 O4 C60 C61 -176.6(3) . . . . ?
C63 O4 C60 C59 2.7(4) . . . . ?
C58 C59 C60 O4 -179.2(3) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
O4 C60 C61 C62 179.0(3) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C57 0.7(6) . . . . ?
C58 C57 C62 C61 -0.7(5) . . . . ?
C54 C57 C62 C61 174.6(3) . . . . ?
C50 N5 C64 C69 -88.7(3) . . . . ?
C36 N5 C64 C69 88.5(3) . . . . ?
C50 N5 C64 C65 91.1(3) . . . . ?
C36 N5 C64 C65 -91.7(3) . . . . ?
C69 C64 C65 C66 -1.8(4) . . . . ?
N5 C64 C65 C66 178.3(2) . . . . ?
C64 C65 C66 C67 -0.3(4) . . . . ?
C70 O3 C67 C68 1.1(5) . . . . ?
C70 O3 C67 C66 -178.3(4) . . . . ?
C65 C66 C67 C68 2.3(4) . . . . ?
C65 C66 C67 O3 -178.3(3) . . . . ?
O3 C67 C68 C69 178.6(3) . . . . ?
C66 C67 C68 C69 -2.1(4) . . . . ?
C65 C64 C69 C68 2.1(4) . . . . ?
N5 C64 C69 C68 -178.1(2) . . . . ?
C67 C68 C69 C64 -0.1(4) . . . . ?
C85 N9 C71 C84 -0.8(3) . . . . ?
C99 N9 C71 C84 -164.1(2) . . . . ?
C85 N9 C71 C72 177.7(2) . . . . ?
C99 N9 C71 C72 14.4(4) . . . . ?
C84 C71 C72 C73 179.9(2) . . . . ?
N9 C71 C72 C73 1.7(4) . . . . ?
C84 C71 C72 C77 0.2(4) . . . . ?
N9 C71 C72 C77 -178.1(2) . . . . ?
C77 C72 C73 C74 0.2(4) . . . . ?
C71 C72 C73 C74 -179.6(3) . . . . ?
C72 C73 C74 C75 -0.1(5) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
C74 C75 C76 C77 0.1(5) . . . . ?
C75 C76 C77 C72 0.0(4) . . . . ?
C75 C76 C77 C78 179.9(3) . . . . ?
C73 C72 C77 C76 -0.1(4) . . . . ?
C71 C72 C77 C76 179.7(2) . . . . ?
C73 C72 C77 C78 180.0(2) . . . . ?
C71 C72 C77 C78 -0.2(3) . . . . ?
C76 C77 C78 C83 179.7(3) . . . . ?
C72 C77 C78 C83 -0.4(4) . . . . ?
C76 C77 C78 C79 -0.1(4) . . . . ?
C72 C77 C78 C79 179.8(3) . . . . ?
C83 C78 C79 C80 0.7(4) . . . . ?
C77 C78 C79 C80 -179.6(3) . . . . ?
C78 C79 C80 C81 -0.5(5) . . . . ?
C79 C80 C81 C82 0.0(5) . . . . ?
C80 C81 C82 C83 0.4(5) . . . . ?
C81 C82 C83 C78 -0.3(4) . . . . ?
C81 C82 C83 C84 178.5(3) . . . . ?
C79 C78 C83 C82 -0.3(4) . . . . ?
C77 C78 C83 C82 180.0(3) . . . . ?
C79 C78 C83 C84 -179.1(2) . . . . ?
C77 C78 C83 C84 1.1(4) . . . . ?
N9 C71 C84 N10 0.4(3) . . . . ?
C72 C71 C84 N10 -178.2(2) . . . . ?
N9 C71 C84 C83 179.2(2) . . . . ?
C72 C71 C84 C83 0.6(4) . . . . ?
C85 N10 C84 C71 0.1(3) . . . . ?
C85 N10 C84 C83 -178.6(2) . . . . ?
C82 C83 C84 C71 179.9(3) . . . . ?
C78 C83 C84 C71 -1.2(4) . . . . ?
C82 C83 C84 N10 -1.5(4) . . . . ?
C78 C83 C84 N10 177.4(2) . . . . ?
C84 N10 C85 N9 -0.6(3) . . . . ?
C84 N10 C85 C86 -179.8(2) . . . . ?
C71 N9 C85 N10 0.9(3) . . . . ?
C99 N9 C85 N10 164.8(2) . . . . ?
C71 N9 C85 C86 -180.0(2) . . . . ?
C99 N9 C85 C86 -16.0(4) . . . . ?
N10 C85 C86 C91 -51.2(4) . . . . ?
N9 C85 C86 C91 129.8(3) . . . . ?
N10 C85 C86 C87 123.1(3) . . . . ?
N9 C85 C86 C87 -55.9(4) . . . . ?
S2 N11 C87 C86 -176.0(2) . . . . ?
S2 N11 C87 C88 0.0(3) . . . . ?
C91 C86 C87 N11 176.2(3) . . . . ?
C85 C86 C87 N11 1.6(4) . . . . ?
C91 C86 C87 C88 0.4(4) . . . . ?
C85 C86 C87 C88 -174.2(2) . . . . ?
S2 N12 C88 C89 177.1(2) . . . . ?
S2 N12 C88 C87 0.4(3) . . . . ?
N11 C87 C88 N12 -0.3(3) . . . . ?
C86 C87 C88 N12 176.0(2) . . . . ?
N11 C87 C88 C89 -177.2(2) . . . . ?
C86 C87 C88 C89 -0.9(4) . . . . ?
N12 C88 C89 C90 -175.8(3) . . . . ?
C87 C88 C89 C90 0.6(4) . . . . ?
N12 C88 C89 C92 1.4(4) . . . . ?
C87 C88 C89 C92 177.8(2) . . . . ?
C88 C89 C90 C91 0.1(4) . . . . ?
C92 C89 C90 C91 -177.1(3) . . . . ?
C87 C86 C91 C90 0.3(4) . . . . ?
C85 C86 C91 C90 174.9(3) . . . . ?
C89 C90 C91 C86 -0.6(5) . . . . ?
C90 C89 C92 C97 46.7(4) . . . . ?
C88 C89 C92 C97 -130.3(3) . . . . ?
C90 C89 C92 C93 -135.5(3) . . . . ?
C88 C89 C92 C93 47.5(4) . . . . ?
C97 C92 C93 C94 -0.3(5) . . . . ?
C89 C92 C93 C94 -178.1(3) . . . . ?
C92 C93 C94 C95 1.7(5) . . . . ?
C93 C94 C95 C96 -2.1(5) . . . . ?
C93 C94 C95 O6 177.7(3) . . . . ?
C98 O6 C95 C94 -169.2(4) . . . . ?
C98 O6 C95 C96 10.6(6) . . . . ?
C94 C95 C96 C97 1.1(6) . . . . ?
O6 C95 C96 C97 -178.7(3) . . . . ?
C93 C92 C97 C96 -0.7(5) . . . . ?
C89 C92 C97 C96 177.1(3) . . . . ?
C95 C96 C97 C92 0.3(5) . . . . ?
C85 N9 C99 C100 108.8(3) . . . . ?
C71 N9 C99 C100 -90.7(3) . . . . ?
C85 N9 C99 C104 -72.6(3) . . . . ?
C71 N9 C99 C104 87.9(3) . . . . ?
C104 C99 C100 C101 -1.1(4) . . . . ?
N9 C99 C100 C101 177.5(2) . . . . ?
C99 C100 C101 C102 0.5(4) . . . . ?
C100 C101 C102 C103 0.2(5) . . . . ?
C100 C101 C102 O5 -178.8(3) . . . . ?
C105 O5 C102 C101 -4.3(5) . . . . ?
C105 O5 C102 C103 176.6(3) . . . . ?
C101 C102 C103 C104 -0.3(5) . . . . ?
O5 C102 C103 C104 178.8(3) . . . . ?
C102 C103 C104 C99 -0.3(5) . . . . ?
C100 C99 C104 C103 1.0(4) . . . . ?
N9 C99 C104 C103 -177.6(3) . . . . ?
C120 N13 C106 C119 0.8(3) . . . . ?
C134 N13 C106 C119 178.3(3) . . . . ?
C120 N13 C106 C107 -177.8(3) . . . . ?
C134 N13 C106 C107 -0.2(5) . . . . ?
C119 C106 C107 C108 -178.0(3) . . . . ?
N13 C106 C107 C108 0.4(5) . . . . ?
C119 C106 C107 C112 2.1(4) . . . . ?
N13 C106 C107 C112 -179.6(3) . . . . ?
C112 C107 C108 C109 -0.1(5) . . . . ?
C106 C107 C108 C109 180.0(3) . . . . ?
C107 C108 C109 C110 -1.3(6) . . . . ?
C108 C109 C110 C111 1.7(6) . . . . ?
C109 C110 C111 C112 -0.8(5) . . . . ?
C110 C111 C112 C107 -0.6(4) . . . . ?
C110 C111 C112 C113 177.8(3) . . . . ?
C108 C107 C112 C111 1.0(4) . . . . ?
C106 C107 C112 C111 -179.0(3) . . . . ?
C108 C107 C112 C113 -177.4(3) . . . . ?
C106 C107 C112 C113 2.6(4) . . . . ?
C111 C112 C113 C114 -4.9(4) . . . . ?
C107 C112 C113 C114 173.5(3) . . . . ?
C111 C112 C113 C118 176.6(3) . . . . ?
C107 C112 C113 C118 -5.0(4) . . . . ?
C118 C113 C114 C115 -0.6(5) . . . . ?
C112 C113 C114 C115 -179.1(3) . . . . ?
C113 C114 C115 C116 -0.7(5) . . . . ?
C114 C115 C116 C117 1.0(6) . . . . ?
C115 C116 C117 C118 0.1(6) . . . . ?
C116 C117 C118 C113 -1.4(5) . . . . ?
C116 C117 C118 C119 175.9(4) . . . . ?
C114 C113 C118 C117 1.6(4) . . . . ?
C112 C113 C118 C117 -179.8(3) . . . . ?
C114 C113 C118 C119 -175.8(3) . . . . ?
C112 C113 C118 C119 2.8(4) . . . . ?
N13 C106 C119 N14 -0.9(3) . . . . ?
C107 C106 C119 N14 177.9(3) . . . . ?
N13 C106 C119 C118 176.9(3) . . . . ?
C107 C106 C119 C118 -4.4(5) . . . . ?
C120 N14 C119 C106 0.5(4) . . . . ?
C120 N14 C119 C118 -177.1(3) . . . . ?
C117 C118 C119 C106 -175.6(3) . . . . ?
C113 C118 C119 C106 1.8(5) . . . . ?
C117 C118 C119 N14 1.8(5) . . . . ?
C113 C118 C119 N14 179.2(3) . . . . ?
C119 N14 C120 N13 0.0(3) . . . . ?
C119 N14 C120 C121 176.6(3) . . . . ?
C106 N13 C120 N14 -0.5(3) . . . . ?
C134 N13 C120 N14 -178.2(3) . . . . ?
C106 N13 C120 C121 -177.2(3) . . . . ?
C134 N13 C120 C121 5.2(4) . . . . ?
N14 C120 C121 C126 -115.6(4) . . . . ?
N13 C120 C121 C126 60.7(4) . . . . ?
N14 C120 C121 C122 60.7(4) . . . . ?
N13 C120 C121 C122 -123.0(3) . . . . ?
S4 N15 C122 C123 0.4(3) . . . . ?
S4 N15 C122 C121 -179.7(3) . . . . ?
C126 C121 C122 N15 -179.1(3) . . . . ?
C120 C121 C122 N15 4.4(5) . . . . ?
C126 C121 C122 C123 0.8(4) . . . . ?
C120 C121 C122 C123 -175.7(3) . . . . ?
S4 N16 C123 C124 179.2(2) . . . . ?
S4 N16 C123 C122 0.0(3) . . . . ?
N15 C122 C123 N16 -0.3(4) . . . . ?
C121 C122 C123 N16 179.8(3) . . . . ?
N15 C122 C123 C124 -179.6(3) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
N16 C123 C124 C125 179.5(3) . . . . ?
C122 C123 C124 C125 -1.3(4) . . . . ?
N16 C123 C124 C127 -0.1(5) . . . . ?
C122 C123 C124 C127 179.1(3) . . . . ?
C123 C124 C125 C126 0.7(5) . . . . ?
C127 C124 C125 C126 -179.7(3) . . . . ?
C122 C121 C126 C125 -1.4(5) . . . . ?
C120 C121 C126 C125 175.1(3) . . . . ?
C124 C125 C126 C121 0.6(5) . . . . ?
C125 C124 C127 C132 39.2(4) . . . . ?
C123 C124 C127 C132 -141.2(3) . . . . ?
C125 C124 C127 C128 -138.7(3) . . . . ?
C123 C124 C127 C128 40.9(4) . . . . ?
C132 C127 C128 C129 -0.1(5) . . . . ?
C124 C127 C128 C129 177.9(3) . . . . ?
C127 C128 C129 C130 0.1(5) . . . . ?
C133 O8 C130 C131 -9.0(6) . . . . ?
C133 O8 C130 C129 172.7(4) . . . . ?
C128 C129 C130 C131 -0.2(5) . . . . ?
C128 C129 C130 O8 178.2(3) . . . . ?
O8 C130 C131 C132 -177.8(3) . . . . ?
C129 C130 C131 C132 0.4(5) . . . . ?
C128 C127 C132 C131 0.3(5) . . . . ?
C124 C127 C132 C131 -177.7(3) . . . . ?
C130 C131 C132 C127 -0.5(5) . . . . ?
C120 N13 C134 C135 71.3(4) . . . . ?
C106 N13 C134 C135 -105.8(3) . . . . ?
C120 N13 C134 C139 -107.9(3) . . . . ?
C106 N13 C134 C139 75.0(4) . . . . ?
C139 C134 C135 C136 -1.1(4) . . . . ?
N13 C134 C135 C136 179.7(2) . . . . ?
C134 C135 C136 C137 -2.0(4) . . . . ?
C135 C136 C137 O7 -176.2(3) . . . . ?
C135 C136 C137 C138 4.2(4) . . . . ?
C140 O7 C137 C136 2.4(4) . . . . ?
C140 O7 C137 C138 -178.0(3) . . . . ?
C136 C137 C138 C139 -3.3(5) . . . . ?
O7 C137 C138 C139 177.1(3) . . . . ?
C135 C134 C139 C138 2.0(4) . . . . ?
N13 C134 C139 C138 -178.8(3) . . . . ?
C137 C138 C139 C134 0.2(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tert-butylbenzene'
_exptl_crystal_preparation       Luminescent
