#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:48:00 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714789.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_7714789
loop_
_publ_author_name
'Sinitsa, Dmitry K.'
'Pylova, Ekaterina K.'
'Mironova, Olga A.'
'Bashirov, Denis A.'
'Ryadun, Alexey A.'
'Sukhikh, Taisiya S.'
'Konchenko, Sergey N.'
_publ_section_title
;
 Lanthanide complexes with a new luminescent iminophosphonamide ligand
 bearing phenylbenzothiazole substituents.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2181
_journal_page_last               2192
_journal_paper_doi               10.1039/d3dt03511e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C76 H52 N8 P2 S4 Y, C38 H26 N4 P S2, 0.5(C4 H8 O), 1.5(C7 H8)'
_chemical_formula_sum            'C126.5 H94 N12 O0.5 P3 S6 Y'
_chemical_formula_weight         2164.31
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.156(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.092(2)
_cell_length_b                   14.6554(16)
_cell_length_c                   38.107(4)
_cell_measurement_reflns_used    8485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.32
_cell_volume                     10634(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            94414
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.802
_diffrn_reflns_theta_max         24.802
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7357.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+59.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10454
_reflns_number_total             18182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03511e2.cif
_cod_data_source_block           ek95_1
_cod_depositor_comments
'Adding full bibliography for 7714787--7714793.cif.'
_cod_original_formula_sum        'C126.50 H94 N12 O0.50 P3 S6 Y'
_cod_database_code               7714789
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7S-C1S
 1.55 with sigma of 0.02
 C16S-C17S = C17S-C18S = C18S-C19S
 1.5 with sigma of 0.02
 O15S-C16S = O15S-C19S
 1.45 with sigma of 0.02
 C9S-C8S = C9S-C10S = C11S-C10S = C12S-C11S = C13S-C12S = C8S-C13S
 1.39 with sigma of 0.01
 C8S-C14S
 1.54 with sigma of 0.02
 C17S-C19S = C16S-C18S = C19S-C16S
 2.5 with sigma of 0.04
 O15S-C17S = O15S-C18S
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(C19S) = Uiso(O15S) = Uiso(C16S) = Uiso(C17S) = Uiso(C18S) = Uiso(C13S) =
Uiso(C8S) = Uiso(C9S) = Uiso(C14S) = Uiso(C10S) = Uiso(C12S) = Uiso(C11S)
4. Others
 Fixed Sof: O15S(0.5) C16S(0.5) H16A(0.5) H16B(0.5) C17S(0.5) H17A(0.5)
 H17B(0.5) C18S(0.5) H18A(0.5) H18B(0.5) C19S(0.5) H19A(0.5) H19B(0.5) C8S(0.5)
 C9S(0.5) H9S(0.5) C10S(0.5) H10S(0.5) C11S(0.5) H11S(0.5) C12S(0.5) H12S(0.5)
 C13S(0.5) H13S(0.5) C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C16S(H16A,H16B), C17S(H17A,H17B), C18S(H18A,H18B), C19S(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C10(H10), C12(H12), C18(H18), C19(H19), C21(H21),
 C23(H23), C24(H24), C25(H25), C33(H33), C35(H35), C37(H37), C39(H39), C42(H42),
  C43(H43), C44(H44), C47(H47), C49(H49), C51(H51), C55(H55), C61(H61),
 C62(H62), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C77(H77), C78(H78),
  C80(H80), C84(H84), C85(H85), C87(H87), C88(H88), C89(H89), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104), C106(H106), C107(H107), C108(H108),
 C113(H113), C2(H2), C15(H15), C17(H17), C29(H29), C31(H31), C41(H41), C45(H45),
  C46(H46), C50(H50), C56(H56), C59(H59), C63(H63), C65(H65), C71(H71),
 C72(H72), C73(H73), C76(H76), C79(H79), C82(H82), C86(H86), C90(H90), C97(H97),
  C99(H99), C105(H105), C111(H111), C112(H112), C6S(H6S), C5S(H5S), C4S(H4S),
 C3S(H3S), C2S(H2S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S)
5.c Fitted hexagon refined as free rotating group:
 C1S(C6S,C5S,C4S,C3S,C2S)
5.d Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Y1 Y 0.76144(4) 0.69692(5) 0.37822(2) 0.0285(2) Uani 1 1 d . . . . .
S1 S 0.93906(12) 0.95234(15) 0.37282(7) 0.0577(7) Uani 1 1 d . . . . .
S2 S 0.55481(11) 0.47461(13) 0.37085(5) 0.0372(5) Uani 1 1 d . . . . .
S3 S 0.75341(11) 0.91947(13) 0.27517(5) 0.0382(5) Uani 1 1 d . . . . .
S4 S 0.80269(13) 0.46085(14) 0.47673(5) 0.0465(6) Uani 1 1 d . . . . .
P1 P 0.67131(11) 0.81546(12) 0.42870(5) 0.0293(5) Uani 1 1 d . . . . .
P2 P 0.85024(11) 0.56078(13) 0.33420(5) 0.0320(5) Uani 1 1 d . . . . .
N1 N 0.7204(3) 0.8456(4) 0.39787(14) 0.0278(14) Uani 1 1 d . . . . .
N2 N 0.6837(3) 0.7077(4) 0.42591(14) 0.0277(14) Uani 1 1 d . . . . .
N3 N 0.8640(3) 0.8133(4) 0.38930(15) 0.0310(14) Uani 1 1 d . . . . .
N4 N 0.6475(3) 0.6023(4) 0.36502(14) 0.0270(14) Uani 1 1 d . . . . .
N5 N 0.8492(3) 0.6704(4) 0.33591(15) 0.0283(14) Uani 1 1 d . . . . .
N6 N 0.7897(3) 0.5437(4) 0.36026(15) 0.0295(14) Uani 1 1 d . . . . .
N7 N 0.7376(3) 0.7952(4) 0.32235(15) 0.0324(15) Uani 1 1 d . . . . .
N8 N 0.8035(3) 0.5921(4) 0.43156(15) 0.0354(15) Uani 1 1 d . . . . .
C1 C 0.6757(4) 0.9946(5) 0.37957(18) 0.0309(17) Uani 1 1 d . . . . .
H1 H 0.6320 0.9818 0.3890 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7295(4) 0.9315(4) 0.38413(18) 0.0279(17) Uani 1 1 d . . . . .
C4 C 0.8581(4) 0.8996(5) 0.3789(2) 0.038(2) Uani 1 1 d . . . . .
C6 C 1.0454(5) 0.4431(6) 0.3441(3) 0.063(3) Uani 1 1 d . . . . .
H6 H 1.0824 0.4320 0.3293 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5910(4) 0.4965(5) 0.4472(2) 0.0370(19) Uani 1 1 d . . . . .
H8 H 0.5665 0.4476 0.4353 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7015(4) 0.3195(5) 0.3572(2) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.6829 0.2775 0.3400 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8537(5) 0.5922(6) 0.5259(2) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.8560 0.5492 0.5446 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5788(4) 0.8404(5) 0.42396(19) 0.0355(19) Uani 1 1 d . . . . .
C18 C 0.6108(4) 0.8174(5) 0.33066(19) 0.0319(18) Uani 1 1 d . . . . .
H18 H 0.6090 0.7670 0.3462 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6952(4) 0.3014(5) 0.3927(2) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.6724 0.2479 0.4000 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7961(4) 0.9549(5) 0.37232(19) 0.0318(18) Uani 1 1 d . . . . .
C21 C 0.8697(5) 0.7444(6) 0.5045(2) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.8832 0.8059 0.5089 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9024(5) 0.8677(6) 0.2840(2) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.8827 0.9227 0.2744 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5316(4) 0.7788(5) 0.40642(18) 0.0355(19) Uani 1 1 d . . . . .
H24 H 0.5486 0.7217 0.3988 0.043 Uiso 1 1 calc R U . . .
C25 C 1.0533(5) 0.4183(6) 0.3786(3) 0.061(3) Uani 1 1 d . . . . .
H25 H 1.0960 0.3918 0.3881 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6730(4) 0.8382(5) 0.31568(18) 0.0297(17) Uani 1 1 d . . . . .
C28 C 0.7568(4) 0.4434(5) 0.40695(18) 0.0304(17) Uani 1 1 d . . . . .
C33 C 0.5610(4) 0.4508(5) 0.2985(2) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.5276 0.4027 0.2978 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6725(4) 0.9103(5) 0.29112(18) 0.0336(18) Uani 1 1 d . . . . .
C35 C 0.4809(5) 0.9430(6) 0.4289(2) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.4631 0.9992 0.4369 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6199(4) 0.5658(5) 0.42730(18) 0.0314(17) Uani 1 1 d . . . . .
C37 C 0.9589(4) 0.7001(6) 0.4030(2) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.9271 0.6543 0.4094 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7632(4) 0.4612(5) 0.37088(18) 0.0300(17) Uani 1 1 d . . . . .
C39 C 0.9365(4) 0.4732(5) 0.3857(2) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.8990 0.4830 0.4004 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6539(4) 0.6386(5) 0.44501(19) 0.0300(17) Uani 1 1 d . . . . .
C42 C 0.5538(4) 0.9440(5) 0.2998(2) 0.0381(19) Uani 1 1 d . . . . .
H42 H 0.5134 0.9812 0.2955 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8480(5) 0.4316(6) 0.2803(2) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.8619 0.3893 0.2983 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5515(4) 0.8701(5) 0.32294(19) 0.0369(19) Uani 1 1 d . . . . .
H44 H 0.5091 0.8561 0.3334 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7473(6) 0.9628(7) 0.5310(3) 0.070(3) Uani 1 1 d . . . . .
H47 H 0.7624 0.9947 0.5519 0.084 Uiso 1 1 calc R U . . .
C49 C 0.7860(6) 0.9701(7) 0.5017(2) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.8282 1.0047 0.5026 0.080 Uiso 1 1 calc R U . . .
C51 C 1.0537(5) 0.8345(7) 0.3845(3) 0.072(3) Uani 1 1 d . . . . .
H51 H 1.0859 0.8806 0.3787 0.086 Uiso 1 1 calc R U . . .
C52 C 0.9343(4) 0.7866(5) 0.3931(2) 0.0380(19) Uani 1 1 d . . . . .
C53 C 0.7006(4) 0.8741(5) 0.46916(19) 0.0360(19) Uani 1 1 d . . . . .
C54 C 0.6132(4) 0.5565(5) 0.38823(18) 0.0301(17) Uani 1 1 d . . . . .
C55 C 0.7461(5) 1.0957(5) 0.3483(2) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.7511 1.1504 0.3353 0.050 Uiso 1 1 calc R U . . .
C57 C 0.6300(4) 0.5681(5) 0.33131(19) 0.0298(17) Uani 1 1 d . . . . .
C58 C 0.8892(4) 0.7285(5) 0.31660(19) 0.0333(18) Uani 1 1 d . . . . .
C60 C 0.9825(4) 0.8527(6) 0.3843(2) 0.051(2) Uani 1 1 d . . . . .
C61 C 0.6836(4) 1.0755(5) 0.36180(19) 0.0343(18) Uani 1 1 d . . . . .
H61 H 0.6456 1.1173 0.3590 0.041 Uiso 1 1 calc R U . . .
C62 C 0.8190(5) 0.4630(6) 0.2194(2) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.8130 0.4426 0.1957 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7862(4) 0.8314(5) 0.30281(19) 0.0354(19) Uani 1 1 d . . . . .
C66 C 0.8311(4) 0.5661(5) 0.4918(2) 0.040(2) Uani 1 1 d . . . . .
C67 C 0.9283(4) 0.5004(5) 0.3508(2) 0.0371(19) Uani 1 1 d . . . . .
C68 C 0.4366(5) 0.8835(6) 0.4110(2) 0.048(2) Uani 1 1 d . . . . .
H68 H 0.3887 0.8992 0.4061 0.057 Uiso 1 1 calc R U . . .
C69 C 0.4613(4) 0.7995(6) 0.40001(19) 0.040(2) Uani 1 1 d . . . . .
H69 H 0.4302 0.7571 0.3882 0.048 Uiso 1 1 calc R U . . .
C70 C 0.7232(4) 0.3639(5) 0.4167(2) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.7195 0.3524 0.4410 0.050 Uiso 1 1 calc R U . . .
C74 C 0.7613(5) 0.9253(5) 0.4712(2) 0.047(2) Uani 1 1 d . . . . .
H74 H 0.7872 0.9303 0.4509 0.056 Uiso 1 1 calc R U . . .
C75 C 0.8184(4) 0.5833(5) 0.2620(2) 0.040(2) Uani 1 1 d . . . . .
H75 H 0.8117 0.6458 0.2674 0.048 Uiso 1 1 calc R U . . .
C77 C 0.8474(4) 0.7177(5) 0.4708(2) 0.043(2) Uani 1 1 d . . . . .
H77 H 0.8445 0.7612 0.4522 0.051 Uiso 1 1 calc R U . . .
C78 C 0.5972(4) 0.4976(5) 0.4833(2) 0.041(2) Uani 1 1 d . . . . .
H78 H 0.5769 0.4502 0.4962 0.049 Uiso 1 1 calc R U . . .
C80 C 0.9598(5) 0.7125(5) 0.3125(2) 0.045(2) Uani 1 1 d . . . . .
H80 H 0.9804 0.6588 0.3228 0.054 Uiso 1 1 calc R U . . .
C81 C 0.8380(4) 0.5225(5) 0.28861(18) 0.0345(18) Uani 1 1 d . . . . .
C83 C 0.7866(4) 0.5068(5) 0.43408(19) 0.0329(18) Uani 1 1 d . . . . .
C84 C 0.9847(4) 0.4839(6) 0.3303(2) 0.050(2) Uani 1 1 d . . . . .
H84 H 0.9811 0.5014 0.3062 0.060 Uiso 1 1 calc R U . . .
C85 C 0.6597(4) 0.5945(5) 0.30055(19) 0.0314(17) Uani 1 1 d . . . . .
H85 H 0.6929 0.6429 0.3008 0.038 Uiso 1 1 calc R U . . .
C87 C 0.6401(4) 0.5490(5) 0.2696(2) 0.040(2) Uani 1 1 d . . . . .
H87 H 0.6597 0.5670 0.2484 0.048 Uiso 1 1 calc R U . . .
C88 C 0.9976(5) 0.4325(6) 0.3998(2) 0.050(2) Uani 1 1 d . . . . .
H88 H 1.0016 0.4142 0.4238 0.060 Uiso 1 1 calc R U . . .
C89 C 0.8085(4) 0.5538(6) 0.2274(2) 0.045(2) Uani 1 1 d . . . . .
H89 H 0.7946 0.5958 0.2092 0.054 Uiso 1 1 calc R U . . .
C91 C 0.8291(4) 0.6276(5) 0.46390(19) 0.0345(18) Uani 1 1 d . . . . .
C92 C 0.9709(5) 0.8496(6) 0.2801(3) 0.063(3) Uani 1 1 d . . . . .
H92 H 0.9980 0.8911 0.2675 0.075 Uiso 1 1 calc R U . . .
C93 C 0.5925(4) 0.4780(5) 0.2689(2) 0.041(2) Uani 1 1 d . . . . .
H93 H 0.5812 0.4471 0.2473 0.050 Uiso 1 1 calc R U . . .
C94 C 0.6871(6) 0.9102(7) 0.5305(2) 0.062(3) Uani 1 1 d . . . . .
H94 H 0.6627 0.9037 0.5512 0.074 Uiso 1 1 calc R U . . .
C95 C 0.6132(4) 0.9636(5) 0.2833(2) 0.041(2) Uani 1 1 d . . . . .
H95 H 0.6139 1.0124 0.2669 0.049 Uiso 1 1 calc R U . . .
C96 C 0.8726(5) 0.6814(6) 0.5319(2) 0.054(2) Uani 1 1 d . . . . .
H96 H 0.8878 0.7005 0.5551 0.065 Uiso 1 1 calc R U . . .
C98 C 1.0291(5) 0.6817(6) 0.4033(3) 0.055(2) Uani 1 1 d . . . . .
H98 H 1.0459 0.6230 0.4103 0.066 Uiso 1 1 calc R U . . .
C100 C 0.8380(5) 0.4022(6) 0.2460(2) 0.057(3) Uani 1 1 d . . . . .
H100 H 0.8443 0.3396 0.2406 0.068 Uiso 1 1 calc R U . . .
C101 C 0.6329(4) 0.5678(5) 0.5008(2) 0.0391(19) Uani 1 1 d . . . . .
H101 H 0.6386 0.5681 0.5257 0.047 Uiso 1 1 calc R U . . .
C102 C 1.0023(5) 0.7701(6) 0.2944(3) 0.058(3) Uani 1 1 d . . . . .
H102 H 1.0503 0.7563 0.2917 0.069 Uiso 1 1 calc R U . . .
C103 C 0.6622(5) 0.8665(5) 0.4992(2) 0.048(2) Uani 1 1 d . . . . .
H103 H 0.6199 0.8322 0.4983 0.058 Uiso 1 1 calc R U . . .
C104 C 1.0766(5) 0.7479(7) 0.3935(3) 0.072(3) Uani 1 1 d . . . . .
H104 H 1.1249 0.7331 0.3929 0.086 Uiso 1 1 calc R U . . .
C106 C 0.6605(4) 0.6375(5) 0.48168(19) 0.0342(18) Uani 1 1 d . . . . .
H106 H 0.6846 0.6860 0.4939 0.041 Uiso 1 1 calc R U . . .
C107 C 0.7341(4) 0.3970(5) 0.3468(2) 0.0362(19) Uani 1 1 d . . . . .
H107 H 0.7371 0.4077 0.3223 0.043 Uiso 1 1 calc R U . . .
C108 C 0.5512(4) 0.9229(5) 0.4354(2) 0.040(2) Uani 1 1 d . . . . .
H108 H 0.5812 0.9655 0.4479 0.048 Uiso 1 1 calc R U . . .
C110 C 0.5808(4) 0.4975(5) 0.32948(19) 0.0328(18) Uani 1 1 d . . . . .
C113 C 0.8018(4) 1.0365(5) 0.3536(2) 0.039(2) Uani 1 1 d . . . . .
H113 H 0.8453 1.0513 0.3443 0.047 Uiso 1 1 calc R U . . .
C114 C 0.8594(4) 0.8086(5) 0.30164(19) 0.0342(18) Uani 1 1 d . . . . .
S5 S 0.55730(11) 0.81664(13) 0.08310(5) 0.0354(5) Uani 1 1 d . . . . .
S6 S 0.83590(11) 1.07192(13) 0.21954(5) 0.0368(5) Uani 1 1 d . . . . .
P3 P 0.68834(11) 0.94711(13) 0.15071(5) 0.0318(5) Uani 1 1 d . . . . .
N9 N 0.6162(3) 0.8939(4) 0.14384(15) 0.0332(15) Uani 1 1 d . . . . .
N10 N 0.7107(3) 1.0089(4) 0.18462(15) 0.0339(15) Uani 1 1 d . . . . .
N11 N 0.4657(3) 0.7027(4) 0.10567(15) 0.0354(15) Uani 1 1 d . . . . .
N12 N 0.7894(4) 1.1762(4) 0.26800(16) 0.0379(16) Uani 1 1 d . . . . .
C2 C 0.3995(5) 0.6612(6) 0.0133(2) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.3653 0.6268 -0.0003 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6689(4) 1.0762(5) 0.19711(19) 0.0331(18) Uani 1 1 d . . . . .
C7 C 0.7568(4) 0.8624(5) 0.14943(19) 0.0328(18) Uani 1 1 d . . . . .
C9 C 0.5411(4) 0.7655(5) 0.15358(19) 0.0360(19) Uani 1 1 d . . . . .
C11 C 0.5914(4) 0.8305(5) 0.16664(19) 0.0319(18) Uani 1 1 d . . . . .
C13 C 0.8598(4) 1.1640(5) 0.2768(2) 0.0341(18) Uani 1 1 d . . . . .
C15 C 0.4445(5) 0.7172(5) -0.0032(2) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.4406 0.7207 -0.0282 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5169(4) 0.7567(5) 0.11675(18) 0.0323(18) Uani 1 1 d . . . . .
C17 C 0.4037(4) 0.6546(5) 0.0499(2) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.3720 0.6169 0.0615 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6924(4) 1.0166(5) 0.11114(19) 0.0317(18) Uani 1 1 d . . . . .
C27 C 0.6965(4) 1.1360(5) 0.22400(18) 0.0319(18) Uani 1 1 d . . . . .
C29 C 0.8965(4) 1.2003(5) 0.3066(2) 0.0384(19) Uani 1 1 d . . . . .
H29 H 0.8733 1.2385 0.3222 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4554(4) 0.7045(5) 0.06914(19) 0.0346(18) Uani 1 1 d . . . . .
C31 C 0.6965(5) 1.1344(5) 0.0547(2) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.6979 1.1749 0.0353 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5005(4) 0.7606(5) 0.05227(19) 0.0311(18) Uani 1 1 d . . . . .
C41 C 0.7583(5) 1.1041(6) 0.0718(2) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.8021 1.1223 0.0638 0.057 Uiso 1 1 calc R U . . .
C45 C 1.0009(5) 1.1250(6) 0.2904(2) 0.052(2) Uani 1 1 d . . . . .
H45 H 1.0493 1.1115 0.2953 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5979(4) 1.0896(5) 0.1858(2) 0.0383(19) Uani 1 1 d . . . . .
H46 H 0.5773 1.0498 0.1683 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7686(4) 1.1318(5) 0.2386(2) 0.0358(19) Uani 1 1 d . . . . .
C50 C 0.6314(4) 1.0462(5) 0.0930(2) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.5874 1.0243 0.0997 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5569(4) 1.1566(5) 0.1985(2) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.5094 1.1633 0.1896 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5856(4) 0.7631(5) 0.2251(2) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.6015 0.7622 0.2493 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7980(4) 0.8387(5) 0.1796(2) 0.039(2) Uani 1 1 d . . . . .
H63 H 0.7951 0.8734 0.2005 0.047 Uiso 1 1 calc R U . . .
C65 C 0.7618(4) 0.8108(5) 0.1194(2) 0.040(2) Uani 1 1 d . . . . .
H65 H 0.7335 0.8257 0.0986 0.048 Uiso 1 1 calc R U . . .
C71 C 0.4954(4) 0.7688(5) 0.01548(19) 0.0370(19) Uani 1 1 d . . . . .
H71 H 0.5257 0.8082 0.0038 0.044 Uiso 1 1 calc R U . . .
C72 C 0.5854(5) 1.2149(5) 0.2247(2) 0.045(2) Uani 1 1 d . . . . .
H72 H 0.5575 1.2617 0.2338 0.054 Uiso 1 1 calc R U . . .
C73 C 0.6330(5) 1.1066(5) 0.0656(2) 0.043(2) Uani 1 1 d . . . . .
H73 H 0.5905 1.1289 0.0541 0.051 Uiso 1 1 calc R U . . .
C76 C 0.8482(4) 0.7132(6) 0.1491(2) 0.048(2) Uani 1 1 d . . . . .
H76 H 0.8788 0.6621 0.1490 0.057 Uiso 1 1 calc R U . . .
C79 C 0.6123(4) 0.8263(5) 0.20283(19) 0.0369(19) Uani 1 1 d . . . . .
H79 H 0.6463 0.8688 0.2123 0.044 Uiso 1 1 calc R U . . .
C82 C 0.8433(4) 0.7646(5) 0.1794(2) 0.046(2) Uani 1 1 d . . . . .
H82 H 0.8713 0.7489 0.2002 0.055 Uiso 1 1 calc R U . . .
C86 C 0.9652(5) 1.0893(5) 0.2605(2) 0.047(2) Uani 1 1 d . . . . .
H86 H 0.9890 1.0518 0.2449 0.057 Uiso 1 1 calc R U . . .
C90 C 0.9664(5) 1.1804(5) 0.3133(2) 0.045(2) Uani 1 1 d . . . . .
H90 H 0.9914 1.2047 0.3337 0.055 Uiso 1 1 calc R U . . .
C97 C 0.5355(5) 0.7008(6) 0.2122(2) 0.049(2) Uani 1 1 d . . . . .
H97 H 0.5167 0.6575 0.2275 0.059 Uiso 1 1 calc R U . . .
C99 C 0.5133(4) 0.7019(5) 0.1770(2) 0.043(2) Uani 1 1 d . . . . .
H99 H 0.4787 0.6594 0.1683 0.051 Uiso 1 1 calc R U . . .
C105 C 0.6534(4) 1.2040(5) 0.2370(2) 0.0385(19) Uani 1 1 d . . . . .
H105 H 0.6725 1.2437 0.2549 0.046 Uiso 1 1 calc R U . . .
C109 C 0.8946(4) 1.1090(5) 0.25372(19) 0.0371(19) Uani 1 1 d . . . . .
C111 C 0.7560(5) 1.0460(5) 0.1011(2) 0.044(2) Uani 1 1 d . . . . .
H111 H 0.7983 1.0273 0.1138 0.053 Uiso 1 1 calc R U . . .
C112 C 0.8076(5) 0.7379(5) 0.1192(2) 0.046(2) Uani 1 1 d . . . . .
H112 H 0.8113 0.7042 0.0981 0.055 Uiso 1 1 calc R U . . .
O15S O 1.0025(9) 0.9900(11) 0.5152(4) 0.098(2) Uiso 0.5 1 d D . P A -2
C16S C 0.9912(13) 0.9480(14) 0.4785(5) 0.098(2) Uiso 0.5 1 d D . P A -2
H16A H 0.9413 0.9322 0.4726 0.118 Uiso 0.5 1 calc R U P A -2
H16B H 1.0079 0.9888 0.4602 0.118 Uiso 0.5 1 calc R U P A -2
C17S C 1.0366(13) 0.8640(14) 0.4837(5) 0.098(2) Uiso 0.5 1 d D . P A -2
H17A H 1.0096 0.8104 0.4745 0.118 Uiso 0.5 1 calc R U P A -2
H17B H 1.0779 0.8707 0.4696 0.118 Uiso 0.5 1 calc R U P A -2
C18S C 1.0622(13) 0.8457(14) 0.5214(5) 0.098(2) Uiso 0.5 1 d D . P A -2
H18A H 1.1126 0.8295 0.5232 0.118 Uiso 0.5 1 calc R U P A -2
H18B H 1.0353 0.7953 0.5313 0.118 Uiso 0.5 1 calc R U P A -2
C19S C 1.0498(13) 0.9356(14) 0.5407(5) 0.098(2) Uiso 0.5 1 d D . P A -2
H19A H 1.0269 0.9242 0.5628 0.118 Uiso 0.5 1 calc R U P A -2
H19B H 1.0947 0.9680 0.5464 0.118 Uiso 0.5 1 calc R U P A -2
C1S C 0.2890(4) 0.8618(4) 0.3517(2) 0.120(5) Uiso 1 1 d DG . . . .
C6S C 0.3386(4) 0.8977(6) 0.33053(19) 0.068(3) Uiso 1 1 d G . . . .
H6S H 0.3629 0.8586 0.3157 0.081 Uiso 1 1 calc R U . . .
C5S C 0.3526(4) 0.9908(6) 0.3311(2) 0.166(7) Uiso 1 1 d G . . . .
H5S H 0.3864 1.0153 0.3167 0.199 Uiso 1 1 calc R U . . .
C4S C 0.3170(5) 1.0480(4) 0.3529(3) 0.150(6) Uiso 1 1 d G . . . .
H4S H 0.3266 1.1116 0.3533 0.180 Uiso 1 1 calc R U . . .
C3S C 0.2674(4) 1.0121(6) 0.3740(2) 0.092(4) Uiso 1 1 d G . . . .
H3S H 0.2431 1.0511 0.3889 0.110 Uiso 1 1 calc R U . . .
C2S C 0.2534(4) 0.9190(6) 0.3734(2) 0.090(4) Uiso 1 1 d G . . . .
H2S H 0.2195 0.8945 0.3879 0.107 Uiso 1 1 calc R U . . .
C7S C 0.2664(9) 0.7727(9) 0.3558(5) 0.150(6) Uiso 1 1 d D . . . .
H7SA H 0.3010 0.7305 0.3471 0.225 Uiso 1 1 calc R U . . .
H7SB H 0.2211 0.7640 0.3424 0.225 Uiso 1 1 calc R U . . .
H7SC H 0.2612 0.7607 0.3808 0.225 Uiso 1 1 calc R U . . .
C8S C 0.8833(11) 0.2192(17) 0.4449(5) 0.098(2) Uiso 0.5 1 d D . P B 1
C9S C 0.9316(13) 0.2513(17) 0.4703(5) 0.098(2) Uiso 0.5 1 d D . P B 1
H9S H 0.9750 0.2744 0.4633 0.118 Uiso 0.5 1 calc R U P B 1
C10S C 0.9199(12) 0.2517(17) 0.5055(6) 0.098(2) Uiso 0.5 1 d D . P B 1
H10S H 0.9556 0.2713 0.5224 0.118 Uiso 0.5 1 calc R U P B 1
C11S C 0.8559(11) 0.2235(17) 0.5159(6) 0.098(2) Uiso 0.5 1 d D . P B 1
H11S H 0.8467 0.2240 0.5401 0.118 Uiso 0.5 1 calc R U P B 1
C12S C 0.8053(13) 0.1945(17) 0.4908(5) 0.098(2) Uiso 0.5 1 d D . P B 1
H12S H 0.7599 0.1785 0.4974 0.118 Uiso 0.5 1 calc R U P B 1
C13S C 0.8206(12) 0.1889(17) 0.4559(6) 0.098(2) Uiso 0.5 1 d D . P B 1
H13S H 0.7868 0.1634 0.4392 0.118 Uiso 0.5 1 calc R U P B 1
C14S C 0.8961(13) 0.2199(18) 0.4068(6) 0.098(2) Uiso 0.5 1 d D . P B 1
H14A H 0.9454 0.2052 0.4039 0.148 Uiso 0.5 1 calc R U P B 1
H14B H 0.8853 0.2805 0.3970 0.148 Uiso 0.5 1 calc R U P B 1
H14C H 0.8659 0.1744 0.3944 0.148 Uiso 0.5 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables 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
N1 Y1 N3 67.81(18) . . ?
N1 Y1 N4 104.59(18) . . ?
N1 Y1 N7 73.44(18) . . ?
N1 Y1 N8 111.72(18) . . ?
N2 Y1 N1 59.23(18) . . ?
N2 Y1 N3 109.17(18) . . ?
N2 Y1 N4 68.39(18) . . ?
N2 Y1 N5 171.63(19) . . ?
N2 Y1 N7 119.91(19) . . ?
N2 Y1 N8 68.21(19) . . ?
N3 Y1 N8 94.21(19) . . ?
N4 Y1 N3 171.40(18) . . ?
N4 Y1 N8 92.42(19) . . ?
N5 Y1 N1 126.43(18) . . ?
N5 Y1 N3 70.57(18) . . ?
N5 Y1 N4 113.12(18) . . ?
N5 Y1 N7 68.45(19) . . ?
N5 Y1 N8 103.42(18) . . ?
N6 Y1 N1 173.79(19) . . ?
N6 Y1 N2 115.59(18) . . ?
N6 Y1 N3 118.19(19) . . ?
N6 Y1 N4 69.54(18) . . ?
N6 Y1 N5 59.15(18) . . ?
N6 Y1 N7 108.29(18) . . ?
N6 Y1 N8 67.32(19) . . ?
N7 Y1 N3 81.61(19) . . ?
N7 Y1 N4 92.47(18) . . ?
N7 Y1 N8 171.69(19) . . ?
C60 S1 C4 90.3(4) . . ?
C110 S2 C54 89.7(3) . . ?
C34 S3 C64 91.2(4) . . ?
C66 S4 C83 89.7(4) . . ?
N1 P1 C14 119.2(3) . . ?
N1 P1 C53 109.2(3) . . ?
N2 P1 N1 97.2(3) . . ?
N2 P1 C14 110.0(3) . . ?
N2 P1 C53 119.0(3) . . ?
C14 P1 C53 103.2(4) . . ?
N5 P2 C67 119.2(3) . . ?
N5 P2 C81 110.2(3) . . ?
N6 P2 N5 96.9(3) . . ?
N6 P2 C67 108.8(3) . . ?
N6 P2 C81 119.7(3) . . ?
C67 P2 C81 103.1(4) . . ?
P1 N1 Y1 101.2(3) . . ?
C3 N1 Y1 130.0(4) . . ?
C3 N1 P1 128.4(5) . . ?
P1 N2 Y1 102.4(3) . . ?
C40 N2 Y1 129.6(4) . . ?
C40 N2 P1 127.9(5) . . ?
C4 N3 Y1 121.9(5) . . ?
C4 N3 C52 111.0(6) . . ?
C52 N3 Y1 122.6(4) . . ?
C54 N4 Y1 126.2(5) . . ?
C54 N4 C57 109.6(6) . . ?
C57 N4 Y1 120.8(4) . . ?
P2 N5 Y1 101.3(3) . . ?
C58 N5 Y1 133.0(4) . . ?
C58 N5 P2 125.6(5) . . ?
P2 N6 Y1 102.5(3) . . ?
C38 N6 Y1 129.4(4) . . ?
C38 N6 P2 128.0(5) . . ?
C26 N7 Y1 120.2(4) . . ?
C64 N7 Y1 126.2(5) . . ?
C64 N7 C26 111.1(6) . . ?
C83 N8 Y1 123.9(5) . . ?
C83 N8 C91 111.6(6) . . ?
C91 N8 Y1 122.3(4) . . ?
C3 C1 H1 119.0 . . ?
C61 C1 H1 119.0 . . ?
C61 C1 C3 122.0(7) . . ?
N1 C3 C1 123.0(7) . . ?
N1 C3 C20 118.7(6) . . ?
C1 C3 C20 118.2(6) . . ?
N3 C4 S1 113.7(6) . . ?
N3 C4 C20 129.7(7) . . ?
C20 C4 S1 116.6(6) . . ?
C25 C6 H6 119.5 . . ?
C25 C6 C84 121.1(8) . . ?
C84 C6 H6 119.5 . . ?
C36 C8 H8 119.2 . . ?
C78 C8 H8 119.2 . . ?
C78 C8 C36 121.6(7) . . ?
C19 C10 H10 119.6 . . ?
C107 C10 H10 119.6 . . ?
C107 C10 C19 120.9(7) . . ?
C66 C12 H12 120.7 . . ?
C96 C12 H12 120.7 . . ?
C96 C12 C66 118.5(8) . . ?
C24 C14 P1 120.4(6) . . ?
C108 C14 P1 122.2(6) . . ?
C108 C14 C24 117.3(7) . . ?
C26 C18 H18 120.0 . . ?
C44 C18 H18 120.0 . . ?
C44 C18 C26 120.1(7) . . ?
C10 C19 H19 121.2 . . ?
C70 C19 C10 117.6(7) . . ?
C70 C19 H19 121.2 . . ?
C3 C20 C4 123.4(6) . . ?
C113 C20 C3 118.1(7) . . ?
C113 C20 C4 118.4(7) . . ?
C77 C21 H21 119.9 . . ?
C77 C21 C96 120.2(8) . . ?
C96 C21 H21 119.9 . . ?
C92 C23 H23 118.8 . . ?
C92 C23 C114 122.5(8) . . ?
C114 C23 H23 118.8 . . ?
C14 C24 H24 119.2 . . ?
C69 C24 C14 121.5(7) . . ?
C69 C24 H24 119.2 . . ?
C6 C25 H25 120.6 . . ?
C6 C25 C88 118.9(8) . . ?
C88 C25 H25 120.6 . . ?
N7 C26 C34 115.0(7) . . ?
C18 C26 N7 126.8(7) . . ?
C18 C26 C34 118.2(7) . . ?
C38 C28 C83 120.7(6) . . ?
C70 C28 C38 119.2(7) . . ?
C70 C28 C83 120.1(7) . . ?
C93 C33 H33 121.8 . . ?
C93 C33 C110 116.4(8) . . ?
C110 C33 H33 121.8 . . ?
C26 C34 S3 109.4(6) . . ?
C95 C34 S3 128.5(6) . . ?
C95 C34 C26 122.0(7) . . ?
C68 C35 H35 119.5 . . ?
C68 C35 C108 121.0(8) . . ?
C108 C35 H35 119.5 . . ?
C8 C36 C54 117.6(6) . . ?
C40 C36 C8 118.6(7) . . ?
C40 C36 C54 123.8(6) . . ?
C52 C37 H37 120.2 . . ?
C98 C37 H37 120.2 . . ?
C98 C37 C52 119.6(8) . . ?
N6 C38 C28 120.4(6) . . ?
N6 C38 C107 122.1(6) . . ?
C107 C38 C28 117.1(7) . . ?
C67 C39 H39 119.0 . . ?
C88 C39 H39 119.0 . . ?
C88 C39 C67 122.0(8) . . ?
N2 C40 C36 119.7(6) . . ?
N2 C40 C106 121.5(6) . . ?
C106 C40 C36 118.7(6) . . ?
C44 C42 H42 119.4 . . ?
C95 C42 H42 119.4 . . ?
C95 C42 C44 121.2(7) . . ?
C81 C43 H43 119.8 . . ?
C100 C43 H43 119.8 . . ?
C100 C43 C81 120.5(8) . . ?
C18 C44 C42 120.2(7) . . ?
C18 C44 H44 119.9 . . ?
C42 C44 H44 119.9 . . ?
C49 C47 H47 119.2 . . ?
C94 C47 H47 119.2 . . ?
C94 C47 C49 121.6(9) . . ?
C47 C49 H49 121.0 . . ?
C47 C49 C74 118.0(10) . . ?
C74 C49 H49 121.0 . . ?
C60 C51 H51 120.9 . . ?
C104 C51 H51 120.9 . . ?
C104 C51 C60 118.2(9) . . ?
C37 C52 N3 125.9(7) . . ?
C37 C52 C60 118.8(8) . . ?
C60 C52 N3 115.2(7) . . ?
C74 C53 P1 120.7(6) . . ?
C74 C53 C103 118.9(8) . . ?
C103 C53 P1 120.4(7) . . ?
N4 C54 S2 115.6(5) . . ?
N4 C54 C36 127.6(6) . . ?
C36 C54 S2 116.8(5) . . ?
C61 C55 H55 120.2 . . ?
C61 C55 C113 119.7(7) . . ?
C113 C55 H55 120.2 . . ?
C85 C57 N4 126.1(7) . . ?
C85 C57 C110 118.5(7) . . ?
C110 C57 N4 115.3(6) . . ?
N5 C58 C80 122.0(6) . . ?
N5 C58 C114 120.3(7) . . ?
C80 C58 C114 117.6(6) . . ?
C51 C60 S1 128.3(7) . . ?
C51 C60 C52 122.0(8) . . ?
C52 C60 S1 109.7(6) . . ?
C1 C61 H61 120.0 . . ?
C55 C61 C1 120.1(7) . . ?
C55 C61 H61 120.0 . . ?
C89 C62 H62 120.2 . . ?
C100 C62 H62 120.2 . . ?
C100 C62 C89 119.7(8) . . ?
N7 C64 S3 113.2(6) . . ?
N7 C64 C114 129.6(7) . . ?
C114 C64 S3 117.2(5) . . ?
C12 C66 S4 128.8(6) . . ?
C91 C66 S4 109.6(6) . . ?
C91 C66 C12 121.6(8) . . ?
C39 C67 P2 120.5(6) . . ?
C39 C67 C84 116.7(7) . . ?
C84 C67 P2 122.7(6) . . ?
C35 C68 H68 119.8 . . ?
C35 C68 C69 120.3(8) . . ?
C69 C68 H68 119.8 . . ?
C24 C69 C68 119.1(8) . . ?
C24 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C19 C70 C28 122.9(7) . . ?
C19 C70 H70 118.6 . . ?
C28 C70 H70 118.6 . . ?
C49 C74 H74 118.8 . . ?
C53 C74 C49 122.5(9) . . ?
C53 C74 H74 118.8 . . ?
C81 C75 H75 119.8 . . ?
C81 C75 C89 120.5(7) . . ?
C89 C75 H75 119.8 . . ?
C21 C77 H77 119.9 . . ?
C21 C77 C91 120.2(7) . . ?
C91 C77 H77 119.9 . . ?
C8 C78 H78 120.1 . . ?
C8 C78 C101 119.8(7) . . ?
C101 C78 H78 120.1 . . ?
C58 C80 H80 118.0 . . ?
C58 C80 C102 124.0(8) . . ?
C102 C80 H80 118.0 . . ?
C43 C81 P2 120.3(6) . . ?
C75 C81 P2 120.7(6) . . ?
C75 C81 C43 119.1(7) . . ?
N8 C83 S4 114.1(6) . . ?
N8 C83 C28 129.9(7) . . ?
C28 C83 S4 116.0(5) . . ?
C6 C84 C67 121.7(8) . . ?
C6 C84 H84 119.1 . . ?
C67 C84 H84 119.1 . . ?
C57 C85 H85 120.6 . . ?
C87 C85 C57 118.8(7) . . ?
C87 C85 H85 120.6 . . ?
C85 C87 H87 119.4 . . ?
C93 C87 C85 121.2(7) . . ?
C93 C87 H87 119.4 . . ?
C25 C88 H88 120.2 . . ?
C39 C88 C25 119.6(8) . . ?
C39 C88 H88 120.2 . . ?
C62 C89 C75 119.8(8) . . ?
C62 C89 H89 120.1 . . ?
C75 C89 H89 120.1 . . ?
C66 C91 N8 115.0(7) . . ?
C77 C91 N8 126.2(7) . . ?
C77 C91 C66 118.7(7) . . ?
C23 C92 H92 119.7 . . ?
C23 C92 C102 120.6(8) . . ?
C102 C92 H92 119.7 . . ?
C33 C93 C87 121.9(8) . . ?
C33 C93 H93 119.1 . . ?
C87 C93 H93 119.1 . . ?
C47 C94 H94 120.2 . . ?
C47 C94 C103 119.7(9) . . ?
C103 C94 H94 120.2 . . ?
C34 C95 H95 120.9 . . ?
C42 C95 C34 118.2(7) . . ?
C42 C95 H95 120.9 . . ?
C12 C96 C21 120.8(8) . . ?
C12 C96 H96 119.6 . . ?
C21 C96 H96 119.6 . . ?
C37 C98 H98 119.5 . . ?
C37 C98 C104 121.0(9) . . ?
C104 C98 H98 119.5 . . ?
C43 C100 C62 120.5(8) . . ?
C43 C100 H100 119.8 . . ?
C62 C100 H100 119.8 . . ?
C78 C101 H101 120.3 . . ?
C78 C101 C106 119.5(7) . . ?
C106 C101 H101 120.3 . . ?
C80 C102 C92 116.7(8) . . ?
C80 C102 H102 121.6 . . ?
C92 C102 H102 121.6 . . ?
C53 C103 H103 120.3 . . ?
C94 C103 C53 119.4(9) . . ?
C94 C103 H103 120.3 . . ?
C51 C104 C98 120.4(9) . . ?
C51 C104 H104 119.8 . . ?
C98 C104 H104 119.8 . . ?
C40 C106 H106 119.1 . . ?
C101 C106 C40 121.8(7) . . ?
C101 C106 H106 119.1 . . ?
C10 C107 C38 122.3(7) . . ?
C10 C107 H107 118.8 . . ?
C38 C107 H107 118.8 . . ?
C14 C108 H108 119.7 . . ?
C35 C108 C14 120.7(8) . . ?
C35 C108 H108 119.7 . . ?
C33 C110 S2 127.1(6) . . ?
C33 C110 C57 123.1(7) . . ?
C57 C110 S2 109.7(5) . . ?
C20 C113 H113 119.2 . . ?
C55 C113 C20 121.7(7) . . ?
C55 C113 H113 119.2 . . ?
C23 C114 C58 118.6(7) . . ?
C23 C114 C64 118.4(7) . . ?
C58 C114 C64 123.0(7) . . ?
C32 S5 C16 88.4(3) . . ?
C109 S6 C48 89.1(4) . . ?
N9 P3 N10 125.8(3) . . ?
N9 P3 C7 106.2(3) . . ?
N9 P3 C22 103.1(3) . . ?
N10 P3 C7 104.9(3) . . ?
N10 P3 C22 108.9(3) . . ?
C7 P3 C22 106.7(3) . . ?
C11 N9 P3 124.1(5) . . ?
C5 N10 P3 123.6(5) . . ?
C16 N11 C30 111.1(6) . . ?
C48 N12 C13 111.6(6) . . ?
C15 C2 H2 119.7 . . ?
C15 C2 C17 120.5(8) . . ?
C17 C2 H2 119.7 . . ?
N10 C5 C27 119.8(7) . . ?
N10 C5 C46 124.4(7) . . ?
C46 C5 C27 115.8(7) . . ?
C63 C7 P3 121.1(6) . . ?
C65 C7 P3 119.5(6) . . ?
C65 C7 C63 118.7(7) . . ?
C11 C9 C16 124.0(7) . . ?
C11 C9 C99 119.7(7) . . ?
C99 C9 C16 116.3(7) . . ?
N9 C11 C9 119.1(6) . . ?
N9 C11 C79 124.0(7) . . ?
C79 C11 C9 116.8(7) . . ?
N12 C13 C29 125.0(7) . . ?
N12 C13 C109 115.0(7) . . ?
C109 C13 C29 119.9(8) . . ?
C2 C15 H15 119.0 . . ?
C2 C15 C71 121.9(7) . . ?
C71 C15 H15 119.0 . . ?
N11 C16 S5 114.9(5) . . ?
N11 C16 C9 123.1(7) . . ?
C9 C16 S5 122.0(6) . . ?
C2 C17 H17 120.8 . . ?
C30 C17 C2 118.4(7) . . ?
C30 C17 H17 120.8 . . ?
C50 C22 P3 120.2(6) . . ?
C111 C22 P3 119.9(6) . . ?
C111 C22 C50 119.7(7) . . ?
C5 C27 C48 122.9(7) . . ?
C105 C27 C5 119.7(7) . . ?
C105 C27 C48 117.3(7) . . ?
C13 C29 H29 120.2 . . ?
C90 C29 C13 119.6(7) . . ?
C90 C29 H29 120.2 . . ?
N11 C30 C17 124.0(7) . . ?
C32 C30 N11 115.4(7) . . ?
C32 C30 C17 120.6(7) . . ?
C41 C31 H31 119.7 . . ?
C73 C31 H31 119.7 . . ?
C73 C31 C41 120.5(8) . . ?
C30 C32 S5 110.1(5) . . ?
C30 C32 C71 120.9(7) . . ?
C71 C32 S5 128.9(6) . . ?
C31 C41 H41 120.2 . . ?
C31 C41 C111 119.7(8) . . ?
C111 C41 H41 120.2 . . ?
C86 C45 H45 119.8 . . ?
C86 C45 C90 120.5(9) . . ?
C90 C45 H45 119.8 . . ?
C5 C46 H46 118.1 . . ?
C56 C46 C5 123.7(7) . . ?
C56 C46 H46 118.1 . . ?
N12 C48 S6 114.3(6) . . ?
N12 C48 C27 121.3(7) . . ?
C27 C48 S6 124.4(6) . . ?
C22 C50 H50 119.4 . . ?
C73 C50 C22 121.2(8) . . ?
C73 C50 H50 119.4 . . ?
C46 C56 H56 120.3 . . ?
C46 C56 C72 119.4(8) . . ?
C72 C56 H56 120.3 . . ?
C79 C59 H59 120.0 . . ?
C79 C59 C97 120.1(7) . . ?
C97 C59 H59 120.0 . . ?
C7 C63 H63 119.8 . . ?
C82 C63 C7 120.4(8) . . ?
C82 C63 H63 119.8 . . ?
C7 C65 H65 119.7 . . ?
C112 C65 C7 120.6(8) . . ?
C112 C65 H65 119.7 . . ?
C15 C71 C32 117.5(7) . . ?
C15 C71 H71 121.2 . . ?
C32 C71 H71 121.2 . . ?
C56 C72 H72 120.4 . . ?
C105 C72 C56 119.3(8) . . ?
C105 C72 H72 120.4 . . ?
C31 C73 C50 119.4(8) . . ?
C31 C73 H73 120.3 . . ?
C50 C73 H73 120.3 . . ?
C82 C76 H76 120.7 . . ?
C112 C76 H76 120.7 . . ?
C112 C76 C82 118.6(8) . . ?
C11 C79 H79 118.7 . . ?
C59 C79 C11 122.6(7) . . ?
C59 C79 H79 118.7 . . ?
C63 C82 H82 119.7 . . ?
C76 C82 C63 120.5(8) . . ?
C76 C82 H82 119.7 . . ?
C45 C86 H86 120.3 . . ?
C109 C86 C45 119.3(8) . . ?
C109 C86 H86 120.3 . . ?
C29 C90 C45 120.5(8) . . ?
C29 C90 H90 119.8 . . ?
C45 C90 H90 119.8 . . ?
C59 C97 H97 120.2 . . ?
C99 C97 C59 119.6(8) . . ?
C99 C97 H97 120.2 . . ?
C9 C99 H99 119.4 . . ?
C97 C99 C9 121.2(8) . . ?
C97 C99 H99 119.4 . . ?
C27 C105 H105 119.0 . . ?
C72 C105 C27 122.1(8) . . ?
C72 C105 H105 119.0 . . ?
C13 C109 S6 110.0(6) . . ?
C86 C109 S6 129.8(6) . . ?
C86 C109 C13 120.2(7) . . ?
C22 C111 C41 119.4(8) . . ?
C22 C111 H111 120.3 . . ?
C41 C111 H111 120.3 . . ?
C65 C112 H112 119.5 . . ?
C76 C112 C65 121.0(8) . . ?
C76 C112 H112 119.5 . . ?
C19S O15S C16S 114.5(13) . . ?
O15S C16S H16A 111.8 . . ?
O15S C16S H16B 111.8 . . ?
H16A C16S H16B 109.6 . . ?
C17S C16S O15S 99.6(13) . . ?
C17S C16S H16A 111.8 . . ?
C17S C16S H16B 111.8 . . ?
C16S C17S H17A 108.7 . . ?
C16S C17S H17B 108.7 . . ?
H17A C17S H17B 107.6 . . ?
C18S C17S C16S 114.4(14) . . ?
C18S C17S H17A 108.7 . . ?
C18S C17S H17B 108.7 . . ?
C17S C18S H18A 110.8 . . ?
C17S C18S H18B 110.8 . . ?
C17S C18S C19S 104.7(14) . . ?
H18A C18S H18B 108.9 . . ?
C19S C18S H18A 110.8 . . ?
C19S C18S H18B 110.8 . . ?
O15S C19S C18S 104.5(13) . . ?
O15S C19S H19A 110.8 . . ?
O15S C19S H19B 110.8 . . ?
C18S C19S H19A 110.8 . . ?
C18S C19S H19B 110.8 . . ?
H19A C19S H19B 108.9 . . ?
C6S C1S C2S 120.0 . . ?
C7S C1S C6S 130.7(9) . . ?
C7S C1S C2S 109.3(9) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 117(2) . . ?
C9S C8S C14S 122(2) . . ?
C13S C8S C14S 121(2) . . ?
C8S C9S H9S 118.6 . . ?
C8S C9S C10S 123(2) . . ?
C10S C9S H9S 118.6 . . ?
C9S C10S H10S 120.3 . . ?
C9S C10S C11S 119(2) . . ?
C11S C10S H10S 120.3 . . ?
C10S C11S H11S 120.5 . . ?
C10S C11S C12S 119(2) . . ?
C12S C11S H11S 120.5 . . ?
C11S C12S H12S 120.0 . . ?
C11S C12S C13S 120(2) . . ?
C13S C12S H12S 120.0 . . ?
C8S C13S C12S 122(2) . . ?
C8S C13S H13S 119.2 . . ?
C12S C13S H13S 119.2 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 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
Y1 N1 2.452(6) . ?
Y1 N2 2.434(5) . ?
Y1 N3 2.608(6) . ?
Y1 N4 2.597(6) . ?
Y1 N5 2.440(6) . ?
Y1 N6 2.421(6) . ?
Y1 N7 2.584(6) . ?
Y1 N8 2.626(6) . ?
S1 C4 1.758(8) . ?
S1 C60 1.720(9) . ?
S2 C54 1.736(7) . ?
S2 C110 1.720(7) . ?
S3 C34 1.706(8) . ?
S3 C64 1.753(7) . ?
S4 C66 1.719(8) . ?
S4 C83 1.765(7) . ?
P1 N1 1.616(6) . ?
P1 N2 1.602(6) . ?
P1 C14 1.800(8) . ?
P1 C53 1.817(8) . ?
P2 N5 1.608(6) . ?
P2 N6 1.597(6) . ?
P2 C67 1.807(8) . ?
P2 C81 1.824(7) . ?
N1 C3 1.379(9) . ?
N2 C40 1.392(8) . ?
N3 C4 1.327(9) . ?
N3 C52 1.395(9) . ?
N4 C54 1.321(8) . ?
N4 C57 1.397(9) . ?
N5 C58 1.389(9) . ?
N6 C38 1.381(9) . ?
N7 C26 1.392(9) . ?
N7 C64 1.341(9) . ?
N8 C83 1.297(9) . ?
N8 C91 1.393(9) . ?
C1 H1 0.9500 . ?
C1 C3 1.383(10) . ?
C1 C61 1.380(10) . ?
C3 C20 1.423(10) . ?
C4 C20 1.441(11) . ?
C6 H6 0.9500 . ?
C6 C25 1.364(13) . ?
C6 C84 1.372(12) . ?
C8 H8 0.9500 . ?
C8 C36 1.405(10) . ?
C8 C78 1.373(10) . ?
C10 H10 0.9500 . ?
C10 C19 1.392(11) . ?
C10 C107 1.368(10) . ?
C12 H12 0.9500 . ?
C12 C66 1.395(11) . ?
C12 C96 1.370(12) . ?
C14 C24 1.410(11) . ?
C14 C108 1.402(10) . ?
C18 H18 0.9500 . ?
C18 C26 1.388(10) . ?
C18 C44 1.384(10) . ?
C19 H19 0.9500 . ?
C19 C70 1.376(11) . ?
C20 C113 1.401(10) . ?
C21 H21 0.9500 . ?
C21 C77 1.379(11) . ?
C21 C96 1.394(12) . ?
C23 H23 0.9500 . ?
C23 C92 1.355(12) . ?
C23 C114 1.397(11) . ?
C24 H24 0.9500 . ?
C24 C69 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C88 1.397(12) . ?
C26 C34 1.411(10) . ?
C28 C38 1.413(9) . ?
C28 C70 1.393(10) . ?
C28 C83 1.473(10) . ?
C33 H33 0.9500 . ?
C33 C93 1.376(11) . ?
C33 C110 1.394(11) . ?
C34 C95 1.390(11) . ?
C35 H35 0.9500 . ?
C35 C68 1.362(12) . ?
C35 C108 1.378(11) . ?
C36 C40 1.396(10) . ?
C36 C54 1.491(10) . ?
C37 H37 0.9500 . ?
C37 C52 1.393(11) . ?
C37 C98 1.365(11) . ?
C38 C107 1.401(10) . ?
C39 H39 0.9500 . ?
C39 C67 1.388(10) . ?
C39 C88 1.384(11) . ?
C40 C106 1.394(10) . ?
C42 H42 0.9500 . ?
C42 C44 1.398(10) . ?
C42 C95 1.367(11) . ?
C43 H43 0.9500 . ?
C43 C81 1.386(10) . ?
C43 C100 1.375(11) . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
C47 C49 1.386(14) . ?
C47 C94 1.382(14) . ?
C49 H49 0.9500 . ?
C49 C74 1.389(12) . ?
C51 H51 0.9500 . ?
C51 C60 1.384(12) . ?
C51 C104 1.378(13) . ?
C52 C60 1.394(11) . ?
C53 C74 1.379(11) . ?
C53 C103 1.407(11) . ?
C55 H55 0.9500 . ?
C55 C61 1.364(11) . ?
C55 C113 1.377(11) . ?
C57 C85 1.394(10) . ?
C57 C110 1.396(10) . ?
C58 C80 1.389(11) . ?
C58 C114 1.407(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C89 1.383(12) . ?
C62 C100 1.377(12) . ?
C64 C114 1.440(11) . ?
C66 C91 1.393(10) . ?
C67 C84 1.396(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C81 1.381(10) . ?
C75 C89 1.389(11) . ?
C77 H77 0.9500 . ?
C77 C91 1.385(11) . ?
C78 H78 0.9500 . ?
C78 C101 1.379(11) . ?
C80 H80 0.9500 . ?
C80 C102 1.390(11) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C87 1.383(10) . ?
C87 H87 0.9500 . ?
C87 C93 1.380(11) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C92 H92 0.9500 . ?
C92 C102 1.402(12) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C103 1.407(12) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C98 H98 0.9500 . ?
C98 C104 1.398(13) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C106 1.381(10) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C113 H113 0.9500 . ?
S5 C16 1.776(7) . ?
S5 C32 1.744(7) . ?
S6 C48 1.756(8) . ?
S6 C109 1.742(8) . ?
P3 N9 1.589(6) . ?
P3 N10 1.610(6) . ?
P3 C7 1.806(8) . ?
P3 C22 1.826(7) . ?
N9 C11 1.379(9) . ?
N10 C5 1.377(9) . ?
N11 C16 1.304(9) . ?
N11 C30 1.392(9) . ?
N12 C13 1.374(10) . ?
N12 C48 1.330(9) . ?
C2 H2 0.9500 . ?
C2 C15 1.372(11) . ?
C2 C17 1.395(11) . ?
C5 C27 1.421(10) . ?
C5 C46 1.405(11) . ?
C7 C63 1.390(11) . ?
C7 C65 1.382(10) . ?
C9 C11 1.417(10) . ?
C9 C16 1.451(10) . ?
C9 C99 1.420(10) . ?
C11 C79 1.410(10) . ?
C13 C29 1.397(11) . ?
C13 C109 1.396(11) . ?
C15 H15 0.9500 . ?
C15 C71 1.387(11) . ?
C17 H17 0.9500 . ?
C17 C30 1.393(11) . ?
C22 C50 1.381(11) . ?
C22 C111 1.369(11) . ?
C27 C48 1.449(11) . ?
C27 C105 1.404(10) . ?
C29 H29 0.9500 . ?
C29 C90 1.370(11) . ?
C30 C32 1.383(10) . ?
C31 H31 0.9500 . ?
C31 C41 1.379(12) . ?
C31 C73 1.369(11) . ?
C32 C71 1.403(10) . ?
C41 H41 0.9500 . ?
C41 C111 1.407(11) . ?
C45 H45 0.9500 . ?
C45 C86 1.386(12) . ?
C45 C90 1.393(12) . ?
C46 H46 0.9500 . ?
C46 C56 1.367(10) . ?
C50 H50 0.9500 . ?
C50 C73 1.373(11) . ?
C56 H56 0.9500 . ?
C56 C72 1.393(11) . ?
C59 H59 0.9500 . ?
C59 C79 1.379(10) . ?
C59 C97 1.386(11) . ?
C63 H63 0.9500 . ?
C63 C82 1.389(11) . ?
C65 H65 0.9500 . ?
C65 C112 1.381(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C105 1.358(11) . ?
C73 H73 0.9500 . ?
C76 H76 0.9500 . ?
C76 C82 1.387(12) . ?
C76 C112 1.380(12) . ?
C79 H79 0.9500 . ?
C82 H82 0.9500 . ?
C86 H86 0.9500 . ?
C86 C109 1.385(11) . ?
C90 H90 0.9500 . ?
C97 H97 0.9500 . ?
C97 C99 1.377(11) . ?
C99 H99 0.9500 . ?
C105 H105 0.9500 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
O15S C16S 1.526(16) . ?
O15S C19S 1.507(16) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C16S C17S 1.511(17) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.506(17) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C18S C19S 1.536(17) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.387(13) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C2S 1.3900 . ?
C2S H2S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.370(10) . ?
C8S C13S 1.372(10) . ?
C8S C14S 1.492(17) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.375(10) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.375(10) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.376(10) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.383(10) . ?
C13S H13S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
