#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:23:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246486
loop_
_publ_author_name
'Yagi, Takumi'
'Tachikawa, Takashi'
'Ito, Suguru'
_publ_section_title
;
 Solvates of a dianisyl-substituted donor--acceptor-type benzothiadiazole:
 mechanochromic, vapochromic, and acid-responsive multicolor luminescence
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2379
_journal_page_last               2389
_journal_paper_doi               10.1039/D2CE01705A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C42 H32 N4 O2 S'
_chemical_formula_sum            'C42 H32 N4 O2 S'
_chemical_formula_weight         656.80
_chemical_name_systematic
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.6593(6)
_cell_angle_beta                 91.6602(6)
_cell_angle_gamma                109.9863(7)
_cell_formula_units_Z            4
_cell_length_a                   11.62224(9)
_cell_length_b                   14.66776(11)
_cell_length_c                   21.05256(16)
_cell_measurement_reflns_used    25330
_cell_measurement_temperature    223
_cell_measurement_theta_max      74.73
_cell_measurement_theta_min      4.09
_cell_volume                     3297.98(5)
_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    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46430
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         4.068
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.485
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0715P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10658
_reflns_number_total             12036
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ce01705a2.cif
_cod_data_source_block           ygt017
_cod_depositor_comments
'Adding full bibliography for 7246486--7246491.cif.'
_cod_database_code               7246486
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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 . . .
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)
;
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_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_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) . . . . ?
