# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ek94_1
_database_code_depnum_ccdc_archive 'CCDC 2292469'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N4 P S2'
_chemical_formula_sum            'C38 H27 N4 P S2'
_chemical_formula_weight         634.72
_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 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1902(15)
_cell_length_b                   28.224(5)
_cell_length_c                   11.9753(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.930(5)
_cell_angle_gamma                90
_cell_volume                     3105.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8182.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5436
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.231
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4357
_reflns_number_total             5436
_reflns_special_details          
;
 _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       '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  (Sheldrick, 2015)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1179P)²+6.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.794(3)
 0.206(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 N3-H3
 0.88 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_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 0.87578(16) 0.35330(5) 0.35917(12) 0.0374(4) Uani 1 1 d . . . . .
S2 S 0.41630(18) 0.56646(5) 0.75463(12) 0.0424(4) Uani 1 1 d . . . . .
P1 P 0.70160(14) 0.36982(4) 0.64829(10) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.6854(5) 0.34540(15) 0.5318(3) 0.0301(9) Uani 1 1 d . . . . .
N2 N 0.7447(6) 0.30514(18) 0.2006(4) 0.0438(12) Uani 1 1 d . . . . .
N3 N 0.6382(5) 0.42479(15) 0.6634(4) 0.0315(10) Uani 1 1 d D . . . .
H3 H 0.558(4) 0.428(2) 0.701(4) 0.038 Uiso 1 1 d D U . . .
N4 N 0.4815(5) 0.47890(15) 0.7998(4) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.6160(5) 0.34153(17) 0.7655(4) 0.0278(10) Uani 1 1 d . . . . .
C2 C 1.1852(6) 0.3649(3) 0.7520(5) 0.0474(15) Uani 1 1 d . . . . .
H2 H 1.2840 0.3632 0.7763 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9634(7) 0.3463(2) 0.2343(5) 0.0421(14) Uani 1 1 d . . . . .
C4 C 0.6738(6) 0.46620(19) 0.6060(4) 0.0327(11) Uani 1 1 d . . . . .
C5 C 0.4232(6) 0.3303(2) 0.5072(5) 0.0351(12) Uani 1 1 d . . . . .
H5 H 0.4035 0.3424 0.5794 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5666(6) 0.33142(18) 0.4694(4) 0.0326(12) Uani 1 1 d . . . . .
C7 C 0.7427(8) 0.5496(2) 0.4921(5) 0.0501(16) Uani 1 1 d . . . . .
H7 H 0.7673 0.5778 0.4536 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7272(6) 0.32091(18) 0.3016(4) 0.0345(12) Uani 1 1 d . . . . .
C9 C 1.0635(10) 0.3232(3) 0.0257(6) 0.065(2) Uani 1 1 d . . . . .
H9 H 1.1018 0.3146 -0.0446 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6120(6) 0.50971(18) 0.6382(4) 0.0332(11) Uani 1 1 d . . . . .
C11 C 0.8020(8) 0.5067(2) 0.4608(5) 0.0464(15) Uani 1 1 d . . . . .
H11 H 0.8676 0.5055 0.4004 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1703(7) 0.5285(2) 1.0148(5) 0.0457(15) Uani 1 1 d . . . . .
H12 H 0.0964 0.5401 1.0622 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8784(7) 0.3188(2) 0.1600(5) 0.0433(14) Uani 1 1 d . . . . .
C14 C 0.3293(6) 0.53957(19) 0.8641(4) 0.0341(12) Uani 1 1 d . . . . .
C15 C 0.2233(6) 0.4825(2) 1.0317(5) 0.0423(14) Uani 1 1 d . . . . .
H15 H 0.1860 0.4636 1.0903 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8938(6) 0.36954(19) 0.6822(4) 0.0305(11) Uani 1 1 d . . . . .
C17 C 0.9294(9) 0.3073(3) 0.0539(5) 0.0581(19) Uani 1 1 d . . . . .
H17 H 0.8722 0.2889 0.0033 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9617(6) 0.4090(2) 0.7317(4) 0.0369(12) Uani 1 1 d . . . . .
H18 H 0.9087 0.4375 0.7423 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3294(6) 0.4645(2) 0.9637(5) 0.0357(12) Uani 1 1 d . . . . .
H19 H 0.3670 0.4335 0.9752 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4710(7) 0.2964(2) 0.2963(5) 0.0441(14) Uani 1 1 d . . . . .
H20 H 0.4877 0.2846 0.2234 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3323(7) 0.2942(2) 0.3380(5) 0.0494(15) Uani 1 1 d . . . . .
H21 H 0.2548 0.2805 0.2956 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7669(7) 0.4653(2) 0.5166(5) 0.0388(13) Uani 1 1 d . . . . .
H22 H 0.8072 0.4360 0.4931 0.047 Uiso 1 1 calc R U . . .
C23 C 1.1063(7) 0.4061(2) 0.7652(5) 0.0462(15) Uani 1 1 d . . . . .
H23 H 1.1522 0.4330 0.7978 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3802(6) 0.49285(18) 0.8775(4) 0.0311(11) Uani 1 1 d . . . . .
C25 C 0.5111(6) 0.51341(18) 0.7312(4) 0.0311(11) Uani 1 1 d . . . . .
C26 C 0.5879(6) 0.31551(18) 0.3573(4) 0.0341(12) Uani 1 1 d . . . . .
C27 C 1.1183(6) 0.3259(2) 0.7031(5) 0.0454(14) Uani 1 1 d . . . . .
H27 H 1.1713 0.2973 0.6938 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4929(6) 0.2746(2) 0.8450(5) 0.0405(13) Uani 1 1 d . . . . .
H28 H 0.4515 0.2440 0.8367 0.049 Uiso 1 1 calc R U . . .
C29 C 1.1002(8) 0.3637(2) 0.2030(6) 0.0559(17) Uani 1 1 d . . . . .
H29 H 1.1577 0.3826 0.2523 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9739(6) 0.3285(2) 0.6673(5) 0.0385(13) Uani 1 1 d . . . . .
H30 H 0.9296 0.3018 0.6323 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3092(7) 0.3123(2) 0.4433(5) 0.0460(14) Uani 1 1 d . . . . .
H31 H 0.2136 0.3124 0.4723 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5506(7) 0.3413(2) 0.9603(4) 0.0409(13) Uani 1 1 d . . . . .
H32 H 0.5490 0.3564 1.0312 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2211(7) 0.5573(2) 0.9326(5) 0.0436(14) Uani 1 1 d . . . . .
H33 H 0.1839 0.5884 0.9224 0.052 Uiso 1 1 calc R U . . .
C34 C 0.4896(6) 0.2969(2) 0.9464(5) 0.0406(13) Uani 1 1 d . . . . .
H34 H 0.4449 0.2818 1.0078 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6483(8) 0.5509(2) 0.5791(5) 0.0474(15) Uani 1 1 d . . . . .
H35 H 0.6065 0.5803 0.6000 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6144(6) 0.36387(19) 0.8698(4) 0.0349(12) Uani 1 1 d . . . . .
H36 H 0.6568 0.3944 0.8790 0.042 Uiso 1 1 calc R U . . .
C37 C 1.1471(9) 0.3522(3) 0.0975(6) 0.063(2) Uani 1 1 d . . . . .
H37 H 1.2379 0.3640 0.0730 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5562(6) 0.29648(18) 0.7547(4) 0.0345(12) Uani 1 1 d . . . . .
H38 H 0.5590 0.2806 0.6848 0.041 Uiso 1 1 calc R U . . .


_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 C3 1.721(6) . ?
S1 C8 1.774(6) . ?
S2 C14 1.723(6) . ?
S2 C25 1.757(5) . ?
P1 N1 1.561(4) . ?
P1 N3 1.668(4) . ?
P1 C1 1.806(5) . ?
P1 C16 1.806(5) . ?
N1 C6 1.371(7) . ?
N2 C8 1.302(7) . ?
N2 C13 1.383(8) . ?
N3 H3 0.88(2) . ?
N3 C4 1.397(7) . ?
N4 C24 1.385(7) . ?
N4 C25 1.305(7) . ?
C1 C36 1.400(7) . ?
C1 C38 1.390(7) . ?
C2 H2 0.9500 . ?
C2 C23 1.381(10) . ?
C2 C27 1.385(9) . ?
C3 C13 1.409(9) . ?
C3 C29 1.406(9) . ?
C4 C10 1.410(7) . ?
C4 C22 1.382(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(8) . ?
C5 C31 1.385(9) . ?
C6 C26 1.431(7) . ?
C7 H7 0.9500 . ?
C7 C11 1.381(9) . ?
C7 C35 1.367(9) . ?
C8 C26 1.461(8) . ?
C9 H9 0.9500 . ?
C9 C17 1.360(12) . ?
C9 C37 1.405(12) . ?
C10 C25 1.464(7) . ?
C10 C35 1.404(8) . ?
C11 H11 0.9500 . ?
C11 C22 1.387(8) . ?
C12 H12 0.9500 . ?
C12 C15 1.402(9) . ?
C12 C33 1.364(9) . ?
C13 C17 1.399(9) . ?
C14 C24 1.407(7) . ?
C14 C33 1.392(8) . ?
C15 H15 0.9500 . ?
C15 C19 1.377(8) . ?
C16 C18 1.403(8) . ?
C16 C30 1.386(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C23 1.384(9) . ?
C19 H19 0.9500 . ?
C19 C24 1.392(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(9) . ?
C20 C26 1.397(8) . ?
C21 H21 0.9500 . ?
C21 C31 1.380(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C30 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C34 1.369(8) . ?
C28 C38 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C37 1.381(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C34 1.381(8) . ?
C32 C36 1.394(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C8 88.4(3) . . ?
C14 S2 C25 89.0(2) . . ?
N1 P1 N3 118.6(2) . . ?
N1 P1 C1 117.6(2) . . ?
N1 P1 C16 106.2(2) . . ?
N3 P1 C1 99.8(2) . . ?
N3 P1 C16 108.8(2) . . ?
C16 P1 C1 105.1(2) . . ?
C6 N1 P1 132.7(4) . . ?
C8 N2 C13 110.9(5) . . ?
P1 N3 H3 117(4) . . ?
C4 N3 P1 129.7(4) . . ?
C4 N3 H3 112(4) . . ?
C25 N4 C24 111.1(4) . . ?
C36 C1 P1 120.4(4) . . ?
C38 C1 P1 120.6(4) . . ?
C38 C1 C36 119.0(5) . . ?
C23 C2 H2 120.4 . . ?
C23 C2 C27 119.1(6) . . ?
C27 C2 H2 120.4 . . ?
C13 C3 S1 110.5(4) . . ?
C29 C3 S1 128.6(5) . . ?
C29 C3 C13 120.9(6) . . ?
N3 C4 C10 119.7(4) . . ?
C22 C4 N3 121.2(5) . . ?
C22 C4 C10 119.1(5) . . ?
C6 C5 H5 118.8 . . ?
C31 C5 H5 118.8 . . ?
C31 C5 C6 122.5(5) . . ?
N1 C6 C5 125.1(5) . . ?
N1 C6 C26 118.8(5) . . ?
C5 C6 C26 116.1(5) . . ?
C11 C7 H7 120.4 . . ?
C35 C7 H7 120.4 . . ?
C35 C7 C11 119.2(6) . . ?
N2 C8 S1 115.5(4) . . ?
N2 C8 C26 120.8(5) . . ?
C26 C8 S1 123.5(4) . . ?
C17 C9 H9 119.0 . . ?
C17 C9 C37 122.0(6) . . ?
C37 C9 H9 119.0 . . ?
C4 C10 C25 122.2(5) . . ?
C35 C10 C4 118.9(5) . . ?
C35 C10 C25 118.9(5) . . ?
C7 C11 H11 119.6 . . ?
C7 C11 C22 120.8(5) . . ?
C22 C11 H11 119.6 . . ?
C15 C12 H12 118.9 . . ?
C33 C12 H12 118.9 . . ?
C33 C12 C15 122.3(5) . . ?
N2 C13 C3 114.7(5) . . ?
N2 C13 C17 124.6(7) . . ?
C17 C13 C3 120.8(6) . . ?
C24 C14 S2 110.0(4) . . ?
C33 C14 S2 129.4(5) . . ?
C33 C14 C24 120.6(5) . . ?
C12 C15 H15 119.9 . . ?
C19 C15 C12 120.2(6) . . ?
C19 C15 H15 119.9 . . ?
C18 C16 P1 121.2(4) . . ?
C30 C16 P1 119.6(4) . . ?
C30 C16 C18 118.9(5) . . ?
C9 C17 C13 117.8(8) . . ?
C9 C17 H17 121.1 . . ?
C13 C17 H17 121.1 . . ?
C16 C18 H18 120.2 . . ?
C23 C18 C16 119.6(6) . . ?
C23 C18 H18 120.2 . . ?
C15 C19 H19 120.8 . . ?
C15 C19 C24 118.4(5) . . ?
C24 C19 H19 120.8 . . ?
C21 C20 H20 118.8 . . ?
C21 C20 C26 122.4(6) . . ?
C26 C20 H20 118.8 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C31 118.1(6) . . ?
C31 C21 H21 120.9 . . ?
C4 C22 C11 120.6(5) . . ?
C4 C22 H22 119.7 . . ?
C11 C22 H22 119.7 . . ?
C2 C23 C18 121.3(6) . . ?
C2 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
N4 C24 C14 114.5(5) . . ?
N4 C24 C19 124.9(5) . . ?
C19 C24 C14 120.5(5) . . ?
N4 C25 S2 115.3(4) . . ?
N4 C25 C10 124.5(5) . . ?
C10 C25 S2 120.2(4) . . ?
C6 C26 C8 121.9(5) . . ?
C20 C26 C6 119.7(5) . . ?
C20 C26 C8 118.3(5) . . ?
C2 C27 H27 119.9 . . ?
C2 C27 C30 120.3(6) . . ?
C30 C27 H27 119.9 . . ?
C34 C28 H28 119.9 . . ?
C34 C28 C38 120.3(5) . . ?
C38 C28 H28 119.9 . . ?
C3 C29 H29 121.5 . . ?
C37 C29 C3 117.0(7) . . ?
C37 C29 H29 121.5 . . ?
C16 C30 C27 120.7(6) . . ?
C16 C30 H30 119.6 . . ?
C27 C30 H30 119.6 . . ?
C5 C31 H31 119.5 . . ?
C21 C31 C5 121.0(6) . . ?
C21 C31 H31 119.5 . . ?
C34 C32 H32 120.1 . . ?
C34 C32 C36 119.7(5) . . ?
C36 C32 H32 120.1 . . ?
C12 C33 C14 117.8(6) . . ?
C12 C33 H33 121.1 . . ?
C14 C33 H33 121.1 . . ?
C28 C34 C32 120.6(5) . . ?
C28 C34 H34 119.7 . . ?
C32 C34 H34 119.7 . . ?
C7 C35 C10 121.4(6) . . ?
C7 C35 H35 119.3 . . ?
C10 C35 H35 119.3 . . ?
C1 C36 H36 120.1 . . ?
C32 C36 C1 119.9(5) . . ?
C32 C36 H36 120.1 . . ?
C9 C37 H37 119.3 . . ?
C29 C37 C9 121.4(7) . . ?
C29 C37 H37 119.3 . . ?
C1 C38 H38 119.8 . . ?
C28 C38 C1 120.4(5) . . ?
C28 C38 H38 119.8 . . ?

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 C3 C13 N2 2.3(6) . . . . ?
S1 C3 C13 C17 -178.2(5) . . . . ?
S1 C3 C29 C37 178.7(5) . . . . ?
S1 C8 C26 C6 -7.6(7) . . . . ?
S1 C8 C26 C20 169.0(4) . . . . ?
S2 C14 C24 N4 -2.1(6) . . . . ?
S2 C14 C24 C19 177.7(4) . . . . ?
S2 C14 C33 C12 -179.7(5) . . . . ?
P1 N1 C6 C5 -10.0(8) . . . . ?
P1 N1 C6 C26 171.5(4) . . . . ?
P1 N3 C4 C10 -176.1(4) . . . . ?
P1 N3 C4 C22 5.1(8) . . . . ?
P1 C1 C36 C32 -178.7(4) . . . . ?
P1 C1 C38 C28 178.9(4) . . . . ?
P1 C16 C18 C23 174.6(4) . . . . ?
P1 C16 C30 C27 -173.6(4) . . . . ?
N1 P1 N3 C4 -58.1(6) . . . . ?
N1 P1 C1 C36 -173.8(4) . . . . ?
N1 P1 C1 C38 8.9(5) . . . . ?
N1 P1 C16 C18 138.9(4) . . . . ?
N1 P1 C16 C30 -46.1(5) . . . . ?
N1 C6 C26 C8 -10.2(8) . . . . ?
N1 C6 C26 C20 173.3(5) . . . . ?
N2 C8 C26 C6 178.4(5) . . . . ?
N2 C8 C26 C20 -5.0(8) . . . . ?
N2 C13 C17 C9 180.0(6) . . . . ?
N3 P1 N1 C6 -64.8(6) . . . . ?
N3 P1 C1 C36 -44.2(5) . . . . ?
N3 P1 C1 C38 138.6(4) . . . . ?
N3 P1 C16 C18 10.2(5) . . . . ?
N3 P1 C16 C30 -174.8(4) . . . . ?
N3 C4 C10 C25 0.4(8) . . . . ?
N3 C4 C10 C35 -179.6(5) . . . . ?
N3 C4 C22 C11 -179.6(6) . . . . ?
C1 P1 N1 C6 55.4(6) . . . . ?
C1 P1 N3 C4 173.0(5) . . . . ?
C1 P1 C16 C18 -95.9(5) . . . . ?
C1 P1 C16 C30 79.1(5) . . . . ?
C2 C27 C30 C16 -1.4(9) . . . . ?
C3 S1 C8 N2 2.2(5) . . . . ?
C3 S1 C8 C26 -172.1(5) . . . . ?
C3 C13 C17 C9 0.5(9) . . . . ?
C3 C29 C37 C9 -1.6(10) . . . . ?
C4 C10 C25 S2 -170.4(4) . . . . ?
C4 C10 C25 N4 7.9(8) . . . . ?
C4 C10 C35 C7 -0.5(10) . . . . ?
C5 C6 C26 C8 171.2(5) . . . . ?
C5 C6 C26 C20 -5.4(8) . . . . ?
C6 C5 C31 C21 0.3(9) . . . . ?
C7 C11 C22 C4 -1.2(10) . . . . ?
C8 S1 C3 C13 -2.4(4) . . . . ?
C8 S1 C3 C29 178.2(6) . . . . ?
C8 N2 C13 C3 -0.6(7) . . . . ?
C8 N2 C13 C17 179.9(6) . . . . ?
C10 C4 C22 C11 1.6(9) . . . . ?
C11 C7 C35 C10 0.9(11) . . . . ?
C12 C15 C19 C24 -1.0(8) . . . . ?
C13 N2 C8 S1 -1.3(6) . . . . ?
C13 N2 C8 C26 173.2(5) . . . . ?
C13 C3 C29 C37 -0.7(9) . . . . ?
C14 S2 C25 N4 -0.7(4) . . . . ?
C14 S2 C25 C10 177.8(5) . . . . ?
C15 C12 C33 C14 0.0(9) . . . . ?
C15 C19 C24 N4 -177.1(5) . . . . ?
C15 C19 C24 C14 3.1(8) . . . . ?
C16 P1 N1 C6 172.5(5) . . . . ?
C16 P1 N3 C4 63.3(5) . . . . ?
C16 P1 C1 C36 68.4(5) . . . . ?
C16 P1 C1 C38 -108.8(5) . . . . ?
C16 C18 C23 C2 -0.8(8) . . . . ?
C17 C9 C37 C29 3.5(11) . . . . ?
C18 C16 C30 C27 1.5(8) . . . . ?
C20 C21 C31 C5 -2.9(10) . . . . ?
C21 C20 C26 C6 3.0(9) . . . . ?
C21 C20 C26 C8 -173.7(6) . . . . ?
C22 C4 C10 C25 179.2(5) . . . . ?
C22 C4 C10 C35 -0.7(8) . . . . ?
C23 C2 C27 C30 0.2(9) . . . . ?
C24 N4 C25 S2 -0.4(6) . . . . ?
C24 N4 C25 C10 -178.8(5) . . . . ?
C24 C14 C33 C12 2.1(8) . . . . ?
C25 S2 C14 C24 1.5(4) . . . . ?
C25 S2 C14 C33 -176.8(6) . . . . ?
C25 N4 C24 C14 1.7(6) . . . . ?
C25 N4 C24 C19 -178.2(5) . . . . ?
C25 C10 C35 C7 179.5(6) . . . . ?
C26 C20 C21 C31 1.2(10) . . . . ?
C27 C2 C23 C18 0.9(9) . . . . ?
C29 C3 C13 N2 -178.3(6) . . . . ?
C29 C3 C13 C17 1.2(9) . . . . ?
C30 C16 C18 C23 -0.4(8) . . . . ?
C31 C5 C6 N1 -174.7(5) . . . . ?
C31 C5 C6 C26 3.8(8) . . . . ?
C33 C12 C15 C19 -0.6(9) . . . . ?
C33 C14 C24 N4 176.4(5) . . . . ?
C33 C14 C24 C19 -3.8(8) . . . . ?
C34 C28 C38 C1 -0.6(9) . . . . ?
C34 C32 C36 C1 0.2(9) . . . . ?
C35 C7 C11 C22 0.0(11) . . . . ?
C35 C10 C25 S2 9.6(7) . . . . ?
C35 C10 C25 N4 -172.1(6) . . . . ?
C36 C1 C38 C28 1.7(8) . . . . ?
C36 C32 C34 C28 0.9(9) . . . . ?
C37 C9 C17 C13 -2.8(11) . . . . ?
C38 C1 C36 C32 -1.4(8) . . . . ?
C38 C28 C34 C32 -0.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.794(3)
2 0.206(3)

_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_sdk186-2
_database_code_depnum_ccdc_archive 'CCDC 2292473'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H52 N8 P2 S4 Sm, C38 H26 N4 P S2, 0.5(C4 H8 O), 2(C7 H8)'
_chemical_formula_sum            'C130 H98 N12 O0.50 P3 S6 Sm'
_chemical_formula_weight         2271.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.211(2)
_cell_length_b                   14.6820(14)
_cell_length_c                   38.175(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.110(3)
_cell_angle_gamma                90
_cell_volume                     10739.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.7155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             4676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_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       -44
_diffrn_reflns_number            104935
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.454
_diffrn_reflns_theta_max         24.454
_diffrn_reflns_theta_min         1.850
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13369
_reflns_number_total             17657
_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       '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  (Sheldrick, 2015)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         17657
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.181
_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)+119.6716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_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
 C8S-C13S \\sim C13S-C12S \\sim C12S-C11S \\sim C11S-C10S \\sim C10S-C9S \\sim
C9S-C8S
 with sigma of 0.02
 C8S-C10S \\sim C8S-C12S \\sim C9S-C11S \\sim C13S-C9S \\sim C12S-C10S \\sim
C13S-C11S
 with sigma of 0.04
 C14S-C9S \\sim C14S-C13S
 with sigma of 0.04
 C15S-C20S \\sim C20S-C19S \\sim C19S-C18S \\sim C18S-C17S \\sim C17S-C16S
\\sim C16S-C15S
 with sigma of 0.02
 C15S-C17S \\sim C15S-C19S \\sim C16S-C18S \\sim C20S-C16S \\sim C19S-C17S
\\sim C20S-C18S
 with sigma of 0.04
 C21S-C16S \\sim C21S-C20S
 with sigma of 0.04
 C23S-C24S \\sim C24S-C25S \\sim C25S-C26S
 with sigma of 0.02
 O22S-C23S \\sim O22S-C26S
 with sigma of 0.02
 O22S-C24S \\sim O22S-C25S
 with sigma of 0.04
 C24S-C26S \\sim C23S-C25S
 with sigma of 0.04
3. Restrained planarity
 C8S, C9S, C10S, C11S, C12S, C13S, C14S
 with sigma of 0.1
 C15S, C16S, C17S, C18S, C19S, C20S, C21S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S \\sim C13S \\sim C14S: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C15S \\sim C16S \\sim C17S \\sim C18S \\sim C19S \\sim C20S \\sim C21S: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O22S \\sim C23S \\sim C24S \\sim C25S \\sim C26S: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uiso(C24S) = Uiso(O22S) = Uiso(C23S) = Uiso(C26S) = Uiso(C25S)
5. Rigid body (RIGU) restrains
 C8S, C9S, C10S, C11S, C12S, C13S, C14S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15S, C16S, C17S, C18S, C19S, C20S, C21S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22S, C23S, C24S, C25S, C26S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C52, C61, C110, C111, C112
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C15S)=Sof(C16S)=Sof(H16S)=Sof(C17S)=Sof(H17S)=Sof(C18S)=Sof(H18S)=
 Sof(C19S)=Sof(H19S)=Sof(C20S)=Sof(H20S)=Sof(C21S)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=1-FVAR(1)
 Sof(C8S)=Sof(C9S)=Sof(H9S)=Sof(C10S)=Sof(H10S)=Sof(C11S)=Sof(H11S)=Sof(C12S)=
 Sof(H12S)=Sof(C13S)=Sof(H13S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Fixed Sof: O22S(0.5) C23S(0.5) H23A(0.5) H23B(0.5) C24S(0.5) H24A(0.5)
 H24B(0.5) C25S(0.5) H25A(0.5) H25B(0.5) C26S(0.5) H26A(0.5) H26B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C23S(H23A,H23B), C24S(H24A,H24B), C25S(H25A,H25B), C26S(H26A,H26B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6(H6), C6S(H6S), C8(H8),
 C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C10(H10), C11(H11),
 C12(H12), C13(H13), C16S(H16S), C17S(H17S), C18(H18), C18S(H18S), C19S(H19S),
 C20(H20), C20S(H20S), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C39(H39), C41(H41), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
  C81(H81), C83(H83), C85(H85), C86(H86), C87(H87), C89(H89), C91(H91),
 C92(H92), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98), C99(H99),
 C100(H100), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114)
7.c Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C), C21S(H21A,H21B,H21C)
;
_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
Sm1 Sm 0.24033(2) 0.30223(3) 0.62141(2) 0.02178(12) Uani 1 1 d . . . . .
S1 S 0.24530(13) 0.07773(14) 0.72499(6) 0.0316(5) Uani 1 1 d . . . . .
S2 S 0.19791(14) 0.54507(15) 0.52467(6) 0.0364(6) Uani 1 1 d . . . . .
S3 S 0.44808(12) 0.52484(14) 0.62889(6) 0.0305(5) Uani 1 1 d . . . . .
S4 S 0.06617(14) 0.03955(16) 0.62475(8) 0.0442(7) Uani 1 1 d . . . . .
S5 S 0.44130(12) 0.18136(14) 0.91685(5) 0.0287(5) Uani 1 1 d . . . . .
S6 S 0.16459(13) -0.07478(15) 0.78126(6) 0.0317(5) Uani 1 1 d . . . . .
P1 P 0.14924(12) 0.43849(14) 0.66611(6) 0.0240(5) Uani 1 1 d . . . . .
P2 P 0.33269(12) 0.18357(13) 0.57061(5) 0.0216(5) Uani 1 1 d . . . . .
P3 P 0.30999(12) 0.05179(14) 0.84934(6) 0.0257(5) Uani 1 1 d . . . . .
O22S O 0.0309(11) 0.0183(15) 0.4816(5) 0.095(4) Uiso 0.5 1 d D U P A -1
N1 N 0.1512(3) 0.3290(4) 0.66481(17) 0.0213(15) Uani 1 1 d . . . . .
N2 N 0.2088(4) 0.4569(4) 0.63983(17) 0.0232(16) Uani 1 1 d . . . . .
N3 N 0.2619(4) 0.2025(5) 0.67797(17) 0.0280(16) Uani 1 1 d . . . . .
N4 N 0.1995(4) 0.4111(4) 0.56876(17) 0.0272(17) Uani 1 1 d . . . . .
N5 N 0.2824(4) 0.1519(4) 0.60040(17) 0.0231(16) Uani 1 1 d . . . . .
N6 N 0.3198(4) 0.2913(4) 0.57407(17) 0.0228(15) Uani 1 1 d . . . . .
N7 N 0.1392(4) 0.1809(4) 0.60971(17) 0.0247(16) Uani 1 1 d . . . . .
N8 N 0.3548(3) 0.3992(4) 0.63432(17) 0.0192(15) Uani 1 1 d . . . . .
N9 N 0.2885(4) -0.0099(5) 0.81531(18) 0.0285(17) Uani 1 1 d . . . . .
N10 N 0.3830(4) 0.1054(4) 0.85627(17) 0.0267(17) Uani 1 1 d . . . . .
N11 N 0.2117(4) -0.1758(4) 0.73202(18) 0.0317(18) Uani 1 1 d . . . . .
N12 N 0.5314(4) 0.2967(5) 0.89410(17) 0.0293(17) Uani 1 1 d . . . . .
C1 C 0.3031(5) -0.1363(5) 0.7759(2) 0.026(2) Uani 1 1 d . . . . .
C1S C 0.1169(7) 0.7785(7) 0.5573(3) 0.062(3) Uani 1 1 d . . . . .
C2 C -0.0736(5) 0.2424(8) 0.6053(3) 0.053(3) Uani 1 1 d . . . . .
H2 H -0.1220 0.2557 0.6050 0.064 Uiso 1 1 calc R U . . .
C2S C 0.1809(7) 0.8078(8) 0.5467(5) 0.082(5) Uani 1 1 d . . . . .
H2S H 0.2156 0.8297 0.5636 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3721(4) 0.4323(5) 0.6683(2) 0.0219(18) Uani 1 1 d . . . . .
C3S C 0.1942(10) 0.8050(11) 0.5114(6) 0.098(6) Uani 1 1 d . . . . .
H3S H 0.2391 0.8210 0.5043 0.118 Uiso 1 1 calc R U . . .
C4 C 0.4247(5) 0.1598(6) 0.5760(2) 0.027(2) Uani 1 1 d . . . . .
C4S C 0.1436(12) 0.7795(11) 0.4871(5) 0.099(6) Uani 1 1 d . . . . .
H4S H 0.1523 0.7802 0.4629 0.118 Uiso 1 1 calc R U . . .
C5 C 0.3309(5) -0.0764(5) 0.8031(2) 0.027(2) Uani 1 1 d . . . . .
C5S C 0.0798(10) 0.7527(10) 0.4970(4) 0.082(4) Uani 1 1 d . . . . .
H5S H 0.0442 0.7352 0.4798 0.099 Uiso 1 1 calc R U . . .
C6 C -0.0491(6) 0.1560(7) 0.6144(3) 0.051(3) Uani 1 1 d . . . . .
H6 H -0.0803 0.1096 0.6207 0.061 Uiso 1 1 calc R U . . .
C6S C 0.0675(7) 0.7513(8) 0.5320(4) 0.064(3) Uani 1 1 d . . . . .
H6S H 0.0235 0.7309 0.5387 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4210(4) 0.5027(5) 0.6702(2) 0.0246(19) Uani 1 1 d . . . . .
C7S C 0.1032(10) 0.7765(10) 0.5949(4) 0.106(6) Uani 1 1 d . . . . .
H7SA H 0.0540 0.7903 0.5975 0.159 Uiso 1 1 calc R U . . .
H7SB H 0.1325 0.8220 0.6077 0.159 Uiso 1 1 calc R U . . .
H7SC H 0.1142 0.7159 0.6045 0.159 Uiso 1 1 calc R U . . .
C8 C 0.5036(5) 0.2283(6) 0.9841(2) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.4739 0.1885 0.9958 0.036 Uiso 1 1 calc R U . . .
C8S C 0.3149(9) -0.4913(13) 0.8482(4) 0.041(6) Uiso 0.446(17) 1 d D U P B 1
C9S C 0.2646(9) -0.4821(14) 0.8721(4) 0.032(5) Uiso 0.446(17) 1 d D U P B 1
H9S H 0.2493 -0.5346 0.8839 0.038 Uiso 0.446(17) 1 calc R U P B 1
C10S C 0.2361(10) -0.3983(12) 0.8791(5) 0.041(6) Uiso 0.446(17) 1 d D U P B 1
H10S H 0.2011 -0.3932 0.8954 0.049 Uiso 0.446(17) 1 calc R U P B 1
C11S C 0.2588(12) -0.3220(15) 0.8621(6) 0.063(8) Uiso 0.446(17) 1 d D U P B 1
H11S H 0.2402 -0.2638 0.8670 0.076 Uiso 0.446(17) 1 calc R U P B 1
C12S C 0.3090(11) -0.3309(14) 0.8381(6) 0.049(7) Uiso 0.446(17) 1 d D U P B 1
H12S H 0.3243 -0.2783 0.8264 0.058 Uiso 0.446(17) 1 calc R U P B 1
C13S C 0.3374(14) -0.4150(13) 0.8307(7) 0.054(13) Uiso 0.446(17) 1 d D U P B 1
H13S H 0.3716 -0.4203 0.8140 0.064 Uiso 0.446(17) 1 calc R U P B 1
C14S C 0.3498(16) -0.581(2) 0.8428(8) 0.074(10) Uiso 0.446(17) 1 d D U P B 1
H14A H 0.4006 -0.5730 0.8445 0.111 Uiso 0.446(17) 1 calc R U P B 1
H14B H 0.3348 -0.6051 0.8195 0.111 Uiso 0.446(17) 1 calc R U P B 1
H14C H 0.3369 -0.6244 0.8608 0.111 Uiso 0.446(17) 1 calc R U P B 1
C9 C 0.4066(5) 0.1680(5) 0.8334(2) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.1892(6) 0.2602(6) 0.8805(3) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.1846 0.2945 0.9013 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2658(5) 0.6015(5) 0.6549(2) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.2610 0.5907 0.6791 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0008(5) 0.5592(6) 0.5995(3) 0.042(3) Uani 1 1 d . . . . .
H12 H -0.0040 0.5748 0.5753 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3860(5) 0.1716(6) 0.7974(2) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.3522 0.1293 0.7880 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2151(4) 0.4973(5) 0.5665(2) 0.0218(18) Uani 1 1 d . . . . .
C15 C 0.4570(5) 0.2336(6) 0.8463(2) 0.028(2) Uani 1 1 d . . . . .
C15S C 0.2879(8) -0.3700(10) 0.8513(4) 0.038(5) Uiso 0.554(17) 1 d D U P B 2
C16 C 0.5420(5) 0.2953(6) 0.9304(2) 0.0276(19) Uani 1 1 d . . . . .
C16S C 0.3396(9) -0.3998(12) 0.8305(5) 0.044(9) Uiso 0.554(17) 1 d D U P B 2
H16S H 0.3633 -0.3575 0.8168 0.052 Uiso 0.554(17) 1 calc R U P B 2
C17 C 0.1750(4) 0.3766(5) 0.5359(2) 0.0231(19) Uani 1 1 d . . . . .
C17S C 0.3567(9) -0.4913(11) 0.8297(5) 0.051(6) Uiso 0.554(17) 1 d D U P B 2
H17S H 0.3926 -0.5109 0.8156 0.061 Uiso 0.554(17) 1 calc R U P B 2
C18 C 0.4131(5) 0.2344(6) 0.7752(2) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.3979 0.2344 0.7510 0.042 Uiso 1 1 calc R U . . .
C18S C 0.3225(11) -0.5548(13) 0.8492(5) 0.064(7) Uiso 0.554(17) 1 d D U P B 2
H18S H 0.3337 -0.6177 0.8480 0.077 Uiso 0.554(17) 1 calc R U P B 2
C19 C 0.1412(5) -0.1645(6) 0.7236(2) 0.033(2) Uani 1 1 d . . . . .
C19S C 0.2717(10) -0.5245(12) 0.8703(5) 0.053(6) Uiso 0.554(17) 1 d D U P B 2
H19S H 0.2487 -0.5669 0.8844 0.063 Uiso 0.554(17) 1 calc R U P B 2
C20 C 0.5401(5) 0.2006(7) 0.6009(2) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.5703 0.2428 0.6132 0.043 Uiso 1 1 calc R U . . .
C20S C 0.2541(9) -0.4333(11) 0.8713(4) 0.035(5) Uiso 0.554(17) 1 d D U P B 2
H20S H 0.2187 -0.4136 0.8857 0.043 Uiso 0.554(17) 1 calc R U P B 2
C21 C 0.4084(5) 0.5223(6) 0.7308(2) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.4195 0.5529 0.7524 0.041 Uiso 1 1 calc R U . . .
C21S C 0.2688(11) -0.2699(15) 0.8520(5) 0.059(6) Uiso 0.554(17) 1 d D U P B 2
H21A H 0.3054 -0.2339 0.8420 0.088 Uiso 0.554(17) 1 calc R U P B 2
H21B H 0.2642 -0.2508 0.8764 0.088 Uiso 0.554(17) 1 calc R U P B 2
H21C H 0.2244 -0.2602 0.8383 0.088 Uiso 0.554(17) 1 calc R U P B 2
C22 C 0.1602(6) 0.5976(7) 0.7536(3) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.1523 0.6598 0.7590 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3404(5) 0.3639(5) 0.5180(2) 0.027(2) Uani 1 1 d . . . . .
H23 H 0.3159 0.3161 0.5057 0.032 Uiso 1 1 calc R U . . .
C23S C -0.045(2) -0.020(3) 0.4775(9) 0.095(4) Uiso 0.5 1 d D U P A -1
H23A H -0.0781 0.0303 0.4711 0.114 Uiso 0.5 1 calc R U P A -1
H23B H -0.0489 -0.0658 0.4585 0.114 Uiso 0.5 1 calc R U P A -1
C24 C 0.1503(6) 0.2821(6) 0.8501(3) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.1192 0.3324 0.8499 0.057 Uiso 1 1 calc R U . . .
C24S C -0.0629(16) -0.063(2) 0.5119(7) 0.095(4) Uiso 0.5 1 d D U P A -1
H24A H -0.0479 -0.1273 0.5132 0.114 Uiso 0.5 1 calc R U P A -1
H24B H -0.1137 -0.0597 0.5147 0.114 Uiso 0.5 1 calc R U P A -1
C25 C 0.3467(5) -0.2043(6) 0.7626(2) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.3280 -0.2436 0.7445 0.041 Uiso 1 1 calc R U . . .
C25S C -0.0223(15) -0.006(2) 0.5401(7) 0.095(4) Uiso 0.5 1 d D U P A -1
H25A H -0.0522 0.0430 0.5488 0.114 Uiso 0.5 1 calc R U P A -1
H25B H -0.0051 -0.0444 0.5601 0.114 Uiso 0.5 1 calc R U P A -1
C26 C 0.3417(4) 0.4062(6) 0.6986(2) 0.0255(19) Uani 1 1 d . . . . .
H26 H 0.3086 0.3581 0.6979 0.031 Uiso 1 1 calc R U . . .
C26S C 0.039(2) 0.035(3) 0.5217(10) 0.095(4) Uiso 0.5 1 d D U P A -1
H26A H 0.0829 0.0074 0.5316 0.114 Uiso 0.5 1 calc R U P A -1
H26B H 0.0410 0.1013 0.5263 0.114 Uiso 0.5 1 calc R U P A -1
C27 C 0.1568(5) 0.2855(6) 0.5286(2) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.1590 0.2414 0.5469 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2801(4) 0.6365(5) 0.5849(2) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.2850 0.6488 0.5608 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1105(4) 0.2694(5) 0.6832(2) 0.0240(19) Uani 1 1 d . . . . .
C30 C 0.4011(5) -0.0885(6) 0.8145(2) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.4213 -0.0491 0.8322 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1461(4) 0.0963(6) 0.6194(2) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.4448(5) 0.0552(6) 0.7012(2) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.4854 0.0190 0.7059 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2425(6) -0.0486(6) 0.8984(2) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.2005 -0.0300 0.8857 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3067(5) -0.0176(6) 0.8882(2) 0.028(2) Uani 1 1 d . . . . .
C35 C 0.4842(5) 0.2964(6) 0.8230(2) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.5185 0.3388 0.8317 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1820(5) 0.4160(6) 0.7379(2) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.1903 0.3539 0.7326 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5664(5) 0.1182(7) 0.5894(3) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.6142 0.1035 0.5944 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2313(5) -0.1331(5) 0.7615(2) 0.030(2) Uani 1 1 d . . . . .
C39 C 0.5229(5) 0.0582(7) 0.5710(3) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.5410 0.0026 0.5628 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2378(4) 0.5389(5) 0.6302(2) 0.0240(19) Uani 1 1 d . . . . .
C41 C 0.3245(6) 0.0964(7) 0.4685(3) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.3507 0.1036 0.4485 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3264(5) 0.0869(5) 0.7092(2) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.0215(5) 0.1388(6) 0.6140(3) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.2413(4) 0.1358(5) 0.8499(2) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.2459(5) 0.0755(6) 0.5269(2) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.2189 0.0690 0.5466 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2092(4) 0.0426(5) 0.6267(2) 0.0228(17) Uani 1 1 d . U . . .
C47 C 0.0283(5) 0.1452(6) 0.7175(3) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.0008 0.1026 0.7292 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3878(5) 0.1807(6) 0.6700(2) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.3893 0.2308 0.6543 0.033 Uiso 1 1 calc R U . . .
C49 C 0.0002(6) -0.1290(7) 0.7112(3) 0.045(3) Uani 1 1 d . . . . .
H49 H -0.0483 -0.1172 0.7068 0.054 Uiso 1 1 calc R U . . .
C50 C 0.0440(5) 0.2935(6) 0.5967(2) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.0752 0.3402 0.5906 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0460(6) 0.5530(7) 0.6549(3) 0.059(3) Uani 1 1 d . . . . .
H51 H -0.0834 0.5640 0.6694 0.071 Uiso 1 1 calc R U . . .
C52 C 0.2740(4) 0.0665(5) 0.6146(2) 0.0171(16) Uani 1 1 d . U . . .
C53 C 0.3598(5) 0.4500(6) 0.7295(2) 0.030(2) Uani 1 1 d . . . . .
H53 H 0.3394 0.4316 0.7503 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3900(4) 0.4436(5) 0.6110(2) 0.0220(18) Uani 1 1 d . . . . .
C55 C 0.3263(5) 0.1591(5) 0.6852(2) 0.026(2) Uani 1 1 d . . . . .
C56 C 0.3063(5) 0.1278(5) 0.5292(2) 0.029(2) Uani 1 1 d . . . . .
C57 C 0.2011(5) 0.1583(6) 0.8196(2) 0.031(2) Uani 1 1 d . . . . .
H57 H 0.2046 0.1236 0.7987 0.037 Uiso 1 1 calc R U . . .
C58 C 0.4540(5) 0.0782(6) 0.5643(2) 0.032(2) Uani 1 1 d . . . . .
H58 H 0.4248 0.0359 0.5514 0.038 Uiso 1 1 calc R U . . .
C59 C 0.2999(5) -0.1376(6) 0.9445(3) 0.038(2) Uani 1 1 d . . . . .
H59 H 0.2976 -0.1787 0.9636 0.046 Uiso 1 1 calc R U . . .
C60 C 0.1603(5) 0.4771(6) 0.7110(2) 0.031(2) Uani 1 1 d . . . . .
C61 C 0.3220(5) -0.0766(6) 0.6383(2) 0.0306(19) Uani 1 1 d . U . . .
H61 H 0.3603 -0.1173 0.6416 0.037 Uiso 1 1 calc R U . . .
C62 C 0.3082(5) 0.6966(6) 0.6098(2) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.3326 0.7492 0.6030 0.043 Uiso 1 1 calc R U . . .
C63 C 0.4033(5) 0.5050(6) 0.5166(2) 0.036(2) Uani 1 1 d . . . . .
H63 H 0.4228 0.5530 0.5038 0.043 Uiso 1 1 calc R U . . .
C64 C 0.2445(5) 0.5577(5) 0.5941(2) 0.0240(19) Uani 1 1 d . . . . .
C65 C 0.1914(5) 0.4465(7) 0.7723(3) 0.036(2) Uani 1 1 d . . . . .
H65 H 0.2058 0.4050 0.7904 0.044 Uiso 1 1 calc R U . . .
C66 C 0.0685(5) 0.2065(6) 0.6060(2) 0.032(2) Uani 1 1 d . . . . .
C67 C -0.0267(5) 0.3094(7) 0.5966(3) 0.044(3) Uani 1 1 d . . . . .
H67 H -0.0440 0.3683 0.5904 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2400(6) -0.1072(6) 0.9272(3) 0.043(3) Uani 1 1 d . . . . .
H68 H 0.1962 -0.1259 0.9348 0.052 Uiso 1 1 calc R U . . .
C69 C 0.0159(5) 0.5144(7) 0.6694(3) 0.044(3) Uani 1 1 d . . . . .
H69 H 0.0207 0.5000 0.6937 0.053 Uiso 1 1 calc R U . . .
C70 C 0.4146(5) -0.2146(6) 0.7750(3) 0.039(2) Uani 1 1 d . . . . .
H70 H 0.4425 -0.2612 0.7660 0.047 Uiso 1 1 calc R U . . .
C71 C 0.1050(5) -0.2004(6) 0.6935(2) 0.038(2) Uani 1 1 d . . . . .
H71 H 0.1283 -0.2371 0.6775 0.046 Uiso 1 1 calc R U . . .
C72 C 0.3485(4) 0.3617(5) 0.5549(2) 0.0217(18) Uani 1 1 d . . . . .
C73 C -0.0016(5) 0.2256(6) 0.7041(3) 0.043(3) Uani 1 1 d . . . . .
H73 H -0.0494 0.2393 0.7066 0.052 Uiso 1 1 calc R U . . .
C74 C 0.3645(6) -0.1088(6) 0.9344(2) 0.038(2) Uani 1 1 d . . . . .
H74 H 0.4064 -0.1301 0.9463 0.045 Uiso 1 1 calc R U . . .
C75 C 0.1316(6) 0.3256(7) 0.4682(3) 0.044(3) Uani 1 1 d . . . . .
H75 H 0.1163 0.3072 0.4450 0.053 Uiso 1 1 calc R U . . .
C76 C 0.1360(5) 0.2611(7) 0.4950(2) 0.038(2) Uani 1 1 d . . . . .
H76 H 0.1245 0.1994 0.4898 0.046 Uiso 1 1 calc R U . . .
C77 C 0.1799(6) 0.5371(7) 0.7803(3) 0.048(3) Uani 1 1 d . . . . .
H77 H 0.1856 0.5575 0.8040 0.057 Uiso 1 1 calc R U . . .
C78 C 0.3667(5) -0.0481(6) 0.9064(2) 0.032(2) Uani 1 1 d . . . . .
H78 H 0.4107 -0.0273 0.8997 0.038 Uiso 1 1 calc R U . . .
C79 C 0.5541(5) 0.2801(6) 1.0028(2) 0.036(2) Uani 1 1 d . . . . .
H79 H 0.5588 0.2755 1.0277 0.044 Uiso 1 1 calc R U . . .
C80 C 0.3001(5) 0.6786(5) 0.6449(2) 0.035(2) Uani 1 1 d . . . . .
H80 H 0.3184 0.7200 0.6623 0.042 Uiso 1 1 calc R U . . .
C81 C 0.2251(6) 0.0322(7) 0.4950(3) 0.050(3) Uani 1 1 d . . . . .
H81 H 0.1846 -0.0052 0.4933 0.060 Uiso 1 1 calc R U . . .
C82 C 0.0698(5) 0.4973(5) 0.6488(2) 0.030(2) Uani 1 1 d . . . . .
C83 C 0.5980(5) 0.3388(6) 0.9860(2) 0.034(2) Uani 1 1 d . . . . .
H83 H 0.6314 0.3742 0.9995 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1069(5) -0.1118(6) 0.7472(2) 0.030(2) Uani 1 1 d . . . . .
C85 C 0.4627(5) 0.2979(7) 0.7880(2) 0.039(2) Uani 1 1 d . . . . .
H85 H 0.4812 0.3414 0.7728 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5936(5) 0.3458(6) 0.9499(2) 0.031(2) Uani 1 1 d . . . . .
H86 H 0.6247 0.3840 0.9384 0.038 Uiso 1 1 calc R U . . .
C87 C 0.2635(7) 0.0440(8) 0.4665(3) 0.055(3) Uani 1 1 d . . . . .
H87 H 0.2483 0.0160 0.4448 0.066 Uiso 1 1 calc R U . . .
C88 C 0.2137(5) 0.1663(5) 0.6972(2) 0.0232(19) Uani 1 1 d . . . . .
C89 C 0.0358(5) -0.0942(6) 0.7409(3) 0.041(2) Uani 1 1 d . . . . .
H89 H 0.0120 -0.0583 0.7569 0.050 Uiso 1 1 calc R U . . .
C90 C 0.4798(4) 0.2418(5) 0.8833(2) 0.0240(19) Uani 1 1 d . . . . .
C91 C 0.1520(6) 0.5688(6) 0.7199(3) 0.049(3) Uani 1 1 d . . . . .
H91 H 0.1403 0.6118 0.7018 0.059 Uiso 1 1 calc R U . . .
C92 C 0.1488(6) 0.4155(6) 0.4745(2) 0.043(3) Uani 1 1 d . . . . .
H92 H 0.1460 0.4592 0.4561 0.051 Uiso 1 1 calc R U . . .
C93 C 0.0353(6) -0.1813(6) 0.6878(3) 0.041(3) Uani 1 1 d . . . . .
H93 H 0.0104 -0.2043 0.6673 0.050 Uiso 1 1 calc R U . . .
C94 C 0.2359(5) 0.1868(6) 0.8805(2) 0.036(2) Uani 1 1 d . . . . .
H94 H 0.2637 0.1717 0.9013 0.043 Uiso 1 1 calc R U . . .
C95 C 0.1556(5) 0.2319(6) 0.8197(3) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.1281 0.2478 0.7990 0.047 Uiso 1 1 calc R U . . .
C96 C 0.4978(4) 0.2363(5) 0.9477(2) 0.0243(19) Uani 1 1 d . . . . .
C97 C 0.0959(5) 0.1279(6) 0.7137(3) 0.040(2) Uani 1 1 d . . . . .
H97 H 0.1147 0.0718 0.7224 0.048 Uiso 1 1 calc R U . . .
C98 C 0.4098(5) 0.5044(6) 0.5526(2) 0.031(2) Uani 1 1 d . . . . .
H98 H 0.4337 0.5534 0.5644 0.037 Uiso 1 1 calc R U . . .
C99 C 0.3460(5) 0.1376(6) 0.5001(2) 0.036(2) Uani 1 1 d . . . . .
H99 H 0.3878 0.1725 0.5020 0.043 Uiso 1 1 calc R U . . .
C100 C -0.0530(6) 0.5748(7) 0.6201(3) 0.050(3) Uani 1 1 d . . . . .
H100 H -0.0952 0.6008 0.6103 0.060 Uiso 1 1 calc R U . . .
C101 C 0.1399(5) 0.1877(5) 0.6979(2) 0.0263(19) Uani 1 1 d . . . . .
C102 C 0.3675(5) 0.4341(6) 0.4993(2) 0.033(2) Uani 1 1 d . . . . .
H102 H 0.3617 0.4340 0.4743 0.039 Uiso 1 1 calc R U . . .
C103 C 0.3858(5) 0.0347(6) 0.7174(2) 0.033(2) Uani 1 1 d . . . . .
H103 H 0.3852 -0.0139 0.7338 0.039 Uiso 1 1 calc R U . . .
C104 C 0.4425(5) -0.1556(6) 0.8012(3) 0.038(2) Uani 1 1 d . . . . .
H104 H 0.4900 -0.1615 0.8098 0.046 Uiso 1 1 calc R U . . .
C105 C 0.4706(5) 0.2209(6) 0.5943(2) 0.027(2) Uani 1 1 d . . . . .
H105 H 0.4532 0.2772 0.6023 0.032 Uiso 1 1 calc R U . . .
C106 C 0.0632(5) 0.5204(6) 0.6136(2) 0.032(2) Uani 1 1 d . . . . .
H106 H 0.1006 0.5099 0.5992 0.038 Uiso 1 1 calc R U . . .
C107 C 0.3829(4) 0.4353(5) 0.5729(2) 0.0245(19) Uani 1 1 d . . . . .
C108 C 0.1704(5) 0.4401(6) 0.5086(2) 0.032(2) Uani 1 1 d . . . . .
C109 C 0.0408(5) 0.2850(6) 0.6871(2) 0.036(2) Uani 1 1 d . . . . .
H109 H 0.0206 0.3396 0.6777 0.043 Uiso 1 1 calc R U . . .
C110 C 0.2036(5) -0.0388(5) 0.6463(2) 0.031(2) Uani 1 1 d . U . . .
H110 H 0.1604 -0.0533 0.6556 0.038 Uiso 1 1 calc R U . . .
C111 C 0.3287(5) 0.0033(5) 0.6196(2) 0.0248(18) Uani 1 1 d . U . . .
H111 H 0.3717 0.0158 0.6098 0.030 Uiso 1 1 calc R U . . .
C112 C 0.2591(5) -0.0972(5) 0.6523(2) 0.0302(19) Uani 1 1 d . U . . .
H112 H 0.2545 -0.1508 0.6659 0.036 Uiso 1 1 calc R U . . .
C113 C 0.4471(5) 0.1283(6) 0.6778(2) 0.030(2) Uani 1 1 d . . . . .
H113 H 0.4892 0.1422 0.6673 0.037 Uiso 1 1 calc R U . . .
C114 C 0.4399(5) 0.5487(6) 0.7011(2) 0.036(2) Uani 1 1 d . . . . .
H114 H 0.4733 0.5966 0.7018 0.043 Uiso 1 1 calc R U . . .


_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
Sm1 P1 3.226(2) . ?
Sm1 P2 3.231(2) . ?
Sm1 N1 2.498(6) . ?
Sm1 N2 2.466(6) . ?
Sm1 N3 2.617(7) . ?
Sm1 N4 2.643(7) . ?
Sm1 N5 2.503(6) . ?
Sm1 N6 2.453(6) . ?
Sm1 N7 2.650(7) . ?
Sm1 N8 2.636(6) . ?
S1 C42 1.716(9) . ?
S1 C88 1.759(8) . ?
S2 C14 1.753(8) . ?
S2 C108 1.728(9) . ?
S3 C7 1.727(9) . ?
S3 C54 1.740(8) . ?
S4 C31 1.772(9) . ?
S4 C43 1.726(9) . ?
S5 C90 1.764(8) . ?
S5 C96 1.742(8) . ?
S6 C38 1.757(9) . ?
S6 C84 1.735(9) . ?
P1 N1 1.609(6) . ?
P1 N2 1.597(7) . ?
P1 C60 1.804(9) . ?
P1 C82 1.835(9) . ?
P2 N5 1.613(7) . ?
P2 N6 1.608(6) . ?
P2 C4 1.799(9) . ?
P2 C56 1.819(8) . ?
P3 N9 1.613(7) . ?
P3 N10 1.613(7) . ?
P3 C34 1.805(9) . ?
P3 C44 1.808(9) . ?
O22S C23S 1.56(3) . ?
O22S C26S 1.55(3) . ?
N1 C29 1.395(10) . ?
N2 C40 1.387(10) . ?
N3 C55 1.401(11) . ?
N3 C88 1.331(10) . ?
N4 C14 1.306(10) . ?
N4 C17 1.403(10) . ?
N5 C52 1.380(10) . ?
N6 C72 1.402(10) . ?
N7 C31 1.301(10) . ?
N7 C66 1.407(11) . ?
N8 C3 1.402(10) . ?
N8 C54 1.328(10) . ?
N9 C5 1.373(11) . ?
N10 C9 1.368(11) . ?
N11 C19 1.379(12) . ?
N11 C38 1.318(11) . ?
N12 C16 1.388(10) . ?
N12 C90 1.320(11) . ?
C1 C5 1.434(12) . ?
C1 C25 1.421(12) . ?
C1 C38 1.449(13) . ?
C1S C2S 1.388(19) . ?
C1S C6S 1.365(16) . ?
C1S C7S 1.479(18) . ?
C2 H2 0.9500 . ?
C2 C6 1.388(14) . ?
C2 C67 1.389(14) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.39(2) . ?
C3 C7 1.395(11) . ?
C3 C26 1.387(11) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.35(2) . ?
C4 C58 1.410(12) . ?
C4 C105 1.408(12) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.37(2) . ?
C5 C30 1.398(12) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.373(19) . ?
C6 H6 0.9500 . ?
C6 C43 1.382(14) . ?
C6S H6S 0.9500 . ?
C7 C114 1.385(12) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 H8 0.9500 . ?
C8 C79 1.390(13) . ?
C8 C96 1.391(11) . ?
C8S C9S 1.383(15) . ?
C8S C13S 1.389(16) . ?
C8S C14S 1.50(4) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.381(16) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.380(16) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.384(16) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.387(16) . ?
C13S H13S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C9 C13 1.402(12) . ?
C9 C15 1.430(12) . ?
C10 H10 0.9500 . ?
C10 C24 1.374(14) . ?
C10 C94 1.402(13) . ?
C11 H11 0.9500 . ?
C11 C40 1.396(11) . ?
C11 C80 1.377(12) . ?
C12 H12 0.9500 . ?
C12 C100 1.362(14) . ?
C12 C106 1.398(13) . ?
C13 H13 0.9500 . ?
C13 C18 1.378(12) . ?
C14 C64 1.460(11) . ?
C15 C35 1.408(12) . ?
C15 C90 1.453(12) . ?
C15S C16S 1.386(14) . ?
C15S C20S 1.393(14) . ?
C15S C21S 1.52(3) . ?
C16 C86 1.406(12) . ?
C16 C96 1.409(12) . ?
C16S H16S 0.9500 . ?
C16S C17S 1.383(15) . ?
C17 C27 1.405(11) . ?
C17 C108 1.396(12) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.388(15) . ?
C18 H18 0.9500 . ?
C18 C85 1.396(13) . ?
C18S H18S 0.9500 . ?
C18S C19S 1.382(15) . ?
C19 C71 1.403(13) . ?
C19 C84 1.387(13) . ?
C19S H19S 0.9500 . ?
C19S C20S 1.383(14) . ?
C20 H20 0.9500 . ?
C20 C37 1.393(14) . ?
C20 C105 1.372(12) . ?
C20S H20S 0.9500 . ?
C21 H21 0.9500 . ?
C21 C53 1.412(12) . ?
C21 C114 1.380(13) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C77 1.385(14) . ?
C22 C91 1.354(13) . ?
C23 H23 0.9500 . ?
C23 C72 1.406(11) . ?
C23 C102 1.378(12) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.52(4) . ?
C24 H24 0.9500 . ?
C24 C95 1.383(14) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C24S C25S 1.53(3) . ?
C25 H25 0.9500 . ?
C25 C70 1.363(13) . ?
C25S H25A 0.9900 . ?
C25S H25B 0.9900 . ?
C25S C26S 1.53(4) . ?
C26 H26 0.9500 . ?
C26 C53 1.366(12) . ?
C26S H26A 0.9900 . ?
C26S H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C76 1.365(12) . ?
C28 H28 0.9500 . ?
C28 C62 1.378(12) . ?
C28 C64 1.401(11) . ?
C29 C101 1.423(11) . ?
C29 C109 1.379(12) . ?
C30 H30 0.9500 . ?
C30 C104 1.386(13) . ?
C31 C46 1.455(12) . ?
C32 H32 0.9500 . ?
C32 C103 1.364(13) . ?
C32 C113 1.399(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(13) . ?
C33 C68 1.402(13) . ?
C34 C78 1.377(13) . ?
C35 H35 0.9500 . ?
C35 C85 1.368(12) . ?
C36 H36 0.9500 . ?
C36 C60 1.404(12) . ?
C36 C65 1.384(12) . ?
C37 H37 0.9500 . ?
C37 C39 1.372(14) . ?
C39 H39 0.9500 . ?
C39 C58 1.361(13) . ?
C40 C64 1.420(11) . ?
C41 H41 0.9500 . ?
C41 C87 1.400(16) . ?
C41 C99 1.386(13) . ?
C42 C55 1.400(11) . ?
C42 C103 1.392(12) . ?
C43 C66 1.389(12) . ?
C44 C57 1.385(12) . ?
C44 C94 1.399(12) . ?
C45 H45 0.9500 . ?
C45 C56 1.390(13) . ?
C45 C81 1.404(13) . ?
C46 C52 1.403(11) . ?
C46 C110 1.419(11) . ?
C47 H47 0.9500 . ?
C47 C73 1.394(13) . ?
C47 C97 1.342(13) . ?
C48 H48 0.9500 . ?
C48 C55 1.391(12) . ?
C48 C113 1.388(12) . ?
C49 H49 0.9500 . ?
C49 C89 1.378(13) . ?
C49 C93 1.391(14) . ?
C50 H50 0.9500 . ?
C50 C66 1.399(12) . ?
C50 C67 1.379(13) . ?
C51 H51 0.9500 . ?
C51 C69 1.395(15) . ?
C51 C100 1.364(15) . ?
C52 C111 1.405(11) . ?
C53 H53 0.9500 . ?
C54 C107 1.457(11) . ?
C56 C99 1.401(13) . ?
C57 H57 0.9500 . ?
C57 C95 1.392(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C68 1.359(14) . ?
C59 C74 1.393(14) . ?
C60 C91 1.400(12) . ?
C61 H61 0.9500 . ?
C61 C111 1.384(11) . ?
C61 C112 1.390(12) . ?
C62 H62 0.9500 . ?
C62 C80 1.385(12) . ?
C63 H63 0.9500 . ?
C63 C98 1.374(12) . ?
C63 C102 1.388(13) . ?
C65 H65 0.9500 . ?
C65 C77 1.386(14) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C82 1.367(13) . ?
C70 H70 0.9500 . ?
C70 C104 1.400(13) . ?
C71 H71 0.9500 . ?
C71 C93 1.371(14) . ?
C72 C107 1.418(11) . ?
C73 H73 0.9500 . ?
C73 C109 1.386(13) . ?
C74 H74 0.9500 . ?
C74 C78 1.395(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(13) . ?
C75 C92 1.379(13) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C83 1.395(13) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C87 1.369(15) . ?
C82 C106 1.381(12) . ?
C83 H83 0.9500 . ?
C83 C86 1.377(12) . ?
C84 C89 1.395(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C101 1.454(12) . ?
C89 H89 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C108 1.383(12) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C97 C101 1.387(12) . ?
C98 H98 0.9500 . ?
C98 C107 1.395(11) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C110 C112 1.374(12) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sm1 P2 173.78(5) . . ?
N1 Sm1 P1 29.28(14) . . ?
N1 Sm1 P2 156.23(15) . . ?
N1 Sm1 N3 67.4(2) . . ?
N1 Sm1 N4 103.2(2) . . ?
N1 Sm1 N5 127.2(2) . . ?
N1 Sm1 N7 71.8(2) . . ?
N1 Sm1 N8 113.2(2) . . ?
N2 Sm1 P1 28.85(16) . . ?
N2 Sm1 P2 145.55(16) . . ?
N2 Sm1 N1 58.1(2) . . ?
N2 Sm1 N3 107.9(2) . . ?
N2 Sm1 N4 66.1(2) . . ?
N2 Sm1 N5 174.5(2) . . ?
N2 Sm1 N7 118.3(2) . . ?
N2 Sm1 N8 70.6(2) . . ?
N3 Sm1 P1 88.30(16) . . ?
N3 Sm1 P2 97.60(16) . . ?
N3 Sm1 N4 170.6(2) . . ?
N3 Sm1 N7 80.4(2) . . ?
N3 Sm1 N8 93.9(2) . . ?
N4 Sm1 P1 83.36(15) . . ?
N4 Sm1 P2 90.89(15) . . ?
N4 Sm1 N7 96.0(2) . . ?
N5 Sm1 P1 156.44(16) . . ?
N5 Sm1 P2 29.31(16) . . ?
N5 Sm1 N3 74.6(2) . . ?
N5 Sm1 N4 112.0(2) . . ?
N5 Sm1 N7 66.6(2) . . ?
N5 Sm1 N8 104.6(2) . . ?
N6 Sm1 P1 145.09(15) . . ?
N6 Sm1 P2 28.96(15) . . ?
N6 Sm1 N1 172.5(2) . . ?
N6 Sm1 N2 116.7(2) . . ?
N6 Sm1 N3 120.1(2) . . ?
N6 Sm1 N4 69.3(2) . . ?
N6 Sm1 N5 58.3(2) . . ?
N6 Sm1 N7 108.6(2) . . ?
N6 Sm1 N8 67.5(2) . . ?
N7 Sm1 P1 95.00(15) . . ?
N7 Sm1 P2 87.93(15) . . ?
N8 Sm1 P1 92.47(14) . . ?
N8 Sm1 P2 85.22(14) . . ?
N8 Sm1 N4 90.8(2) . . ?
N8 Sm1 N7 170.4(2) . . ?
C42 S1 C88 90.7(4) . . ?
C108 S2 C14 90.0(4) . . ?
C7 S3 C54 90.2(4) . . ?
C43 S4 C31 89.7(4) . . ?
C96 S5 C90 89.2(4) . . ?
C84 S6 C38 88.3(4) . . ?
N1 P1 Sm1 49.4(2) . . ?
N1 P1 C60 110.0(4) . . ?
N1 P1 C82 118.7(4) . . ?
N2 P1 Sm1 48.2(2) . . ?
N2 P1 N1 97.5(3) . . ?
N2 P1 C60 120.2(4) . . ?
N2 P1 C82 108.0(4) . . ?
C60 P1 Sm1 131.8(3) . . ?
C60 P1 C82 103.5(4) . . ?
C82 P1 Sm1 124.8(3) . . ?
N5 P2 Sm1 49.4(2) . . ?
N5 P2 C4 119.8(4) . . ?
N5 P2 C56 109.8(4) . . ?
N6 P2 Sm1 47.6(2) . . ?
N6 P2 N5 97.0(3) . . ?
N6 P2 C4 109.7(4) . . ?
N6 P2 C56 118.6(4) . . ?
C4 P2 Sm1 127.8(3) . . ?
C4 P2 C56 102.9(4) . . ?
C56 P2 Sm1 129.3(3) . . ?
N9 P3 N10 125.1(4) . . ?
N9 P3 C34 108.8(4) . . ?
N9 P3 C44 104.4(4) . . ?
N10 P3 C34 102.8(4) . . ?
N10 P3 C44 107.0(4) . . ?
C34 P3 C44 107.9(4) . . ?
C26S O22S C23S 100(3) . . ?
P1 N1 Sm1 101.3(3) . . ?
C29 N1 Sm1 132.0(5) . . ?
C29 N1 P1 126.6(5) . . ?
P1 N2 Sm1 103.0(3) . . ?
C40 N2 Sm1 127.7(5) . . ?
C40 N2 P1 129.3(6) . . ?
C55 N3 Sm1 120.2(5) . . ?
C88 N3 Sm1 127.0(6) . . ?
C88 N3 C55 110.4(7) . . ?
C14 N4 Sm1 125.5(6) . . ?
C14 N4 C17 110.7(7) . . ?
C17 N4 Sm1 121.7(5) . . ?
P2 N5 Sm1 101.2(3) . . ?
C52 N5 Sm1 128.7(5) . . ?
C52 N5 P2 129.3(5) . . ?
P2 N6 Sm1 103.4(3) . . ?
C72 N6 Sm1 128.7(5) . . ?
C72 N6 P2 127.8(6) . . ?
C31 N7 Sm1 122.3(6) . . ?
C31 N7 C66 111.2(7) . . ?
C66 N7 Sm1 121.9(5) . . ?
C3 N8 Sm1 120.0(5) . . ?
C54 N8 Sm1 126.7(5) . . ?
C54 N8 C3 110.6(7) . . ?
C5 N9 P3 123.3(6) . . ?
C9 N10 P3 123.2(6) . . ?
C38 N11 C19 110.8(8) . . ?
C90 N12 C16 110.9(7) . . ?
C5 C1 C38 123.5(8) . . ?
C25 C1 C5 119.4(8) . . ?
C25 C1 C38 117.1(8) . . ?
C2S C1S C7S 120.7(14) . . ?
C6S C1S C2S 118.0(13) . . ?
C6S C1S C7S 121.3(14) . . ?
C6 C2 H2 120.2 . . ?
C6 C2 C67 119.6(10) . . ?
C67 C2 H2 120.2 . . ?
C1S C2S H2S 120.0 . . ?
C1S C2S C3S 120.0(14) . . ?
C3S C2S H2S 120.0 . . ?
C7 C3 N8 114.9(7) . . ?
C26 C3 N8 126.1(7) . . ?
C26 C3 C7 118.8(8) . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.1(17) . . ?
C4S C3S H3S 120.0 . . ?
C58 C4 P2 122.7(7) . . ?
C105 C4 P2 120.6(6) . . ?
C105 C4 C58 116.6(8) . . ?
C3S C4S H4S 119.7 . . ?
C3S C4S C5S 120.5(17) . . ?
C5S C4S H4S 119.7 . . ?
N9 C5 C1 118.8(8) . . ?
N9 C5 C30 124.5(8) . . ?
C30 C5 C1 116.6(8) . . ?
C4S C5S H5S 120.2 . . ?
C4S C5S C6S 119.5(15) . . ?
C6S C5S H5S 120.2 . . ?
C2 C6 H6 120.7 . . ?
C43 C6 C2 118.6(9) . . ?
C43 C6 H6 120.7 . . ?
C1S C6S C5S 121.7(14) . . ?
C1S C6S H6S 119.1 . . ?
C5S C6S H6S 119.1 . . ?
C3 C7 S3 109.7(6) . . ?
C114 C7 S3 127.5(7) . . ?
C114 C7 C3 122.8(8) . . ?
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 . . ?
C79 C8 H8 121.0 . . ?
C79 C8 C96 118.0(8) . . ?
C96 C8 H8 121.0 . . ?
C9S C8S C13S 119.7(14) . . ?
C9S C8S C14S 121.1(15) . . ?
C13S C8S C14S 119.0(15) . . ?
C8S C9S H9S 119.3 . . ?
C10S C9S C8S 121.4(14) . . ?
C10S C9S H9S 119.3 . . ?
C9S C10S H10S 120.4 . . ?
C11S C10S C9S 119.3(15) . . ?
C11S C10S H10S 120.4 . . ?
C10S C11S H11S 120.2 . . ?
C10S C11S C12S 119.6(15) . . ?
C12S C11S H11S 120.2 . . ?
C11S C12S H12S 119.3 . . ?
C11S C12S C13S 121.5(15) . . ?
C13S C12S H12S 119.3 . . ?
C8S C13S H13S 120.7 . . ?
C12S C13S C8S 118.6(15) . . ?
C12S C13S H13S 120.7 . . ?
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 . . ?
N10 C9 C13 124.7(8) . . ?
N10 C9 C15 118.6(7) . . ?
C13 C9 C15 116.7(8) . . ?
C24 C10 H10 120.3 . . ?
C24 C10 C94 119.3(9) . . ?
C94 C10 H10 120.3 . . ?
C40 C11 H11 119.2 . . ?
C80 C11 H11 119.2 . . ?
C80 C11 C40 121.6(8) . . ?
C100 C12 H12 119.7 . . ?
C100 C12 C106 120.7(10) . . ?
C106 C12 H12 119.7 . . ?
C9 C13 H13 118.9 . . ?
C18 C13 C9 122.3(8) . . ?
C18 C13 H13 118.9 . . ?
N4 C14 S2 114.8(6) . . ?
N4 C14 C64 128.3(7) . . ?
C64 C14 S2 116.9(6) . . ?
C9 C15 C90 122.7(8) . . ?
C35 C15 C9 119.7(8) . . ?
C35 C15 C90 117.5(8) . . ?
C16S C15S C20S 119.0(13) . . ?
C16S C15S C21S 120.1(13) . . ?
C20S C15S C21S 120.9(13) . . ?
N12 C16 C86 124.6(8) . . ?
N12 C16 C96 115.3(7) . . ?
C86 C16 C96 120.1(8) . . ?
C15S C16S H16S 120.0 . . ?
C17S C16S C15S 120.1(14) . . ?
C17S C16S H16S 120.0 . . ?
N4 C17 C27 125.6(7) . . ?
C108 C17 N4 115.2(7) . . ?
C108 C17 C27 119.2(8) . . ?
C16S C17S H17S 119.4 . . ?
C16S C17S C18S 121.2(14) . . ?
C18S C17S H17S 119.4 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C85 120.7(8) . . ?
C85 C18 H18 119.7 . . ?
C17S C18S H18S 120.7 . . ?
C19S C18S C17S 118.5(14) . . ?
C19S C18S H18S 120.7 . . ?
N11 C19 C71 124.4(9) . . ?
N11 C19 C84 114.9(8) . . ?
C84 C19 C71 120.7(10) . . ?
C18S C19S H19S 119.6 . . ?
C18S C19S C20S 120.8(14) . . ?
C20S C19S H19S 119.6 . . ?
C37 C20 H20 120.0 . . ?
C105 C20 H20 120.0 . . ?
C105 C20 C37 120.1(9) . . ?
C15S C20S H20S 119.8 . . ?
C19S C20S C15S 120.5(13) . . ?
C19S C20S H20S 119.8 . . ?
C53 C21 H21 119.7 . . ?
C114 C21 H21 119.7 . . ?
C114 C21 C53 120.6(8) . . ?
C15S C21S H21A 109.5 . . ?
C15S C21S H21B 109.5 . . ?
C15S C21S H21C 109.5 . . ?
H21A C21S H21B 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
C77 C22 H22 119.8 . . ?
C91 C22 H22 119.8 . . ?
C91 C22 C77 120.5(9) . . ?
C72 C23 H23 119.4 . . ?
C102 C23 H23 119.4 . . ?
C102 C23 C72 121.2(8) . . ?
O22S C23S H23A 109.8 . . ?
O22S C23S H23B 109.8 . . ?
H23A C23S H23B 108.3 . . ?
C24S C23S O22S 109.2(18) . . ?
C24S C23S H23A 109.8 . . ?
C24S C23S H23B 109.8 . . ?
C10 C24 H24 119.5 . . ?
C10 C24 C95 121.1(9) . . ?
C95 C24 H24 119.5 . . ?
C23S C24S H24A 110.9 . . ?
C23S C24S H24B 110.9 . . ?
C23S C24S C25S 104.2(17) . . ?
H24A C24S H24B 108.9 . . ?
C25S C24S H24A 110.9 . . ?
C25S C24S H24B 110.9 . . ?
C1 C25 H25 119.1 . . ?
C70 C25 C1 121.9(9) . . ?
C70 C25 H25 119.1 . . ?
C24S C25S H25A 110.7 . . ?
C24S C25S H25B 110.7 . . ?
H25A C25S H25B 108.8 . . ?
C26S C25S C24S 105.1(17) . . ?
C26S C25S H25A 110.7 . . ?
C26S C25S H25B 110.7 . . ?
C3 C26 H26 120.2 . . ?
C53 C26 C3 119.6(8) . . ?
C53 C26 H26 120.2 . . ?
O22S C26S H26A 109.3 . . ?
O22S C26S H26B 109.3 . . ?
C25S C26S O22S 111.7(16) . . ?
C25S C26S H26A 109.3 . . ?
C25S C26S H26B 109.3 . . ?
H26A C26S H26B 107.9 . . ?
C17 C27 H27 120.4 . . ?
C76 C27 C17 119.1(8) . . ?
C76 C27 H27 120.4 . . ?
C62 C28 H28 119.0 . . ?
C62 C28 C64 122.0(8) . . ?
C64 C28 H28 119.0 . . ?
N1 C29 C101 120.4(7) . . ?
C109 C29 N1 122.3(7) . . ?
C109 C29 C101 117.3(7) . . ?
C5 C30 H30 118.6 . . ?
C104 C30 C5 122.9(9) . . ?
C104 C30 H30 118.6 . . ?
N7 C31 S4 114.2(7) . . ?
N7 C31 C46 129.7(8) . . ?
C46 C31 S4 116.1(6) . . ?
C103 C32 H32 119.2 . . ?
C103 C32 C113 121.6(8) . . ?
C113 C32 H32 119.2 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C68 119.9(10) . . ?
C68 C33 H33 120.1 . . ?
C33 C34 P3 119.7(7) . . ?
C78 C34 P3 121.3(7) . . ?
C78 C34 C33 118.7(8) . . ?
C15 C35 H35 119.1 . . ?
C85 C35 C15 121.9(9) . . ?
C85 C35 H35 119.1 . . ?
C60 C36 H36 120.1 . . ?
C65 C36 H36 120.1 . . ?
C65 C36 C60 119.9(8) . . ?
C20 C37 H37 120.1 . . ?
C39 C37 C20 119.8(9) . . ?
C39 C37 H37 120.1 . . ?
N11 C38 S6 115.2(7) . . ?
N11 C38 C1 121.0(8) . . ?
C1 C38 S6 123.7(6) . . ?
C37 C39 H39 119.8 . . ?
C58 C39 C37 120.3(9) . . ?
C58 C39 H39 119.8 . . ?
N2 C40 C11 122.4(7) . . ?
N2 C40 C64 119.4(7) . . ?
C11 C40 C64 118.0(7) . . ?
C87 C41 H41 120.5 . . ?
C99 C41 H41 120.5 . . ?
C99 C41 C87 118.9(10) . . ?
C55 C42 S1 109.3(7) . . ?
C103 C42 S1 128.9(7) . . ?
C103 C42 C55 121.8(9) . . ?
C6 C43 S4 128.5(7) . . ?
C6 C43 C66 121.7(9) . . ?
C66 C43 S4 109.7(7) . . ?
C57 C44 P3 121.1(7) . . ?
C57 C44 C94 120.1(8) . . ?
C94 C44 P3 118.2(7) . . ?
C56 C45 H45 120.3 . . ?
C56 C45 C81 119.4(9) . . ?
C81 C45 H45 120.3 . . ?
C52 C46 C31 123.3(7) . . ?
C52 C46 C110 119.1(8) . . ?
C110 C46 C31 117.6(8) . . ?
C73 C47 H47 120.1 . . ?
C97 C47 H47 120.1 . . ?
C97 C47 C73 119.9(9) . . ?
C55 C48 H48 120.3 . . ?
C113 C48 H48 120.3 . . ?
C113 C48 C55 119.5(8) . . ?
C89 C49 H49 120.1 . . ?
C89 C49 C93 119.9(10) . . ?
C93 C49 H49 120.1 . . ?
C66 C50 H50 121.1 . . ?
C67 C50 H50 121.1 . . ?
C67 C50 C66 117.9(9) . . ?
C69 C51 H51 119.9 . . ?
C100 C51 H51 119.9 . . ?
C100 C51 C69 120.2(11) . . ?
N5 C52 C46 119.2(7) . . ?
N5 C52 C111 123.1(7) . . ?
C46 C52 C111 117.6(7) . . ?
C21 C53 H53 119.6 . . ?
C26 C53 C21 120.9(8) . . ?
C26 C53 H53 119.6 . . ?
N8 C54 S3 114.6(6) . . ?
N8 C54 C107 127.9(7) . . ?
C107 C54 S3 117.4(6) . . ?
C42 C55 N3 115.7(8) . . ?
C48 C55 N3 125.4(8) . . ?
C48 C55 C42 118.9(8) . . ?
C45 C56 P2 119.0(7) . . ?
C45 C56 C99 120.4(8) . . ?
C99 C56 P2 120.7(7) . . ?
C44 C57 H57 120.2 . . ?
C44 C57 C95 119.6(9) . . ?
C95 C57 H57 120.2 . . ?
C4 C58 H58 119.0 . . ?
C39 C58 C4 121.9(9) . . ?
C39 C58 H58 119.0 . . ?
C68 C59 H59 119.8 . . ?
C68 C59 C74 120.4(9) . . ?
C74 C59 H59 119.8 . . ?
C36 C60 P1 120.3(7) . . ?
C91 C60 P1 121.6(7) . . ?
C91 C60 C36 118.0(8) . . ?
C111 C61 H61 120.1 . . ?
C111 C61 C112 119.9(8) . . ?
C112 C61 H61 120.1 . . ?
C28 C62 H62 120.7 . . ?
C28 C62 C80 118.6(8) . . ?
C80 C62 H62 120.7 . . ?
C98 C63 H63 120.7 . . ?
C98 C63 C102 118.5(8) . . ?
C102 C63 H63 120.7 . . ?
C28 C64 C14 119.4(7) . . ?
C28 C64 C40 118.8(8) . . ?
C40 C64 C14 121.8(7) . . ?
C36 C65 H65 119.7 . . ?
C36 C65 C77 120.6(9) . . ?
C77 C65 H65 119.7 . . ?
C43 C66 N7 115.1(8) . . ?
C43 C66 C50 119.8(8) . . ?
C50 C66 N7 125.0(8) . . ?
C2 C67 H67 118.8 . . ?
C50 C67 C2 122.3(10) . . ?
C50 C67 H67 118.8 . . ?
C33 C68 H68 119.7 . . ?
C59 C68 C33 120.5(10) . . ?
C59 C68 H68 119.7 . . ?
C51 C69 H69 119.8 . . ?
C82 C69 C51 120.3(10) . . ?
C82 C69 H69 119.8 . . ?
C25 C70 H70 120.4 . . ?
C25 C70 C104 119.2(9) . . ?
C104 C70 H70 120.4 . . ?
C19 C71 H71 120.8 . . ?
C93 C71 C19 118.3(9) . . ?
C93 C71 H71 120.8 . . ?
N6 C72 C23 121.4(7) . . ?
N6 C72 C107 119.7(7) . . ?
C23 C72 C107 118.8(7) . . ?
C47 C73 H73 121.2 . . ?
C109 C73 C47 117.6(9) . . ?
C109 C73 H73 121.2 . . ?
C59 C74 H74 120.5 . . ?
C59 C74 C78 119.0(9) . . ?
C78 C74 H74 120.5 . . ?
C76 C75 H75 119.4 . . ?
C92 C75 H75 119.4 . . ?
C92 C75 C76 121.3(9) . . ?
C27 C76 C75 120.8(9) . . ?
C27 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C22 C77 C65 119.4(9) . . ?
C22 C77 H77 120.3 . . ?
C65 C77 H77 120.3 . . ?
C34 C78 C74 121.5(9) . . ?
C34 C78 H78 119.2 . . ?
C74 C78 H78 119.2 . . ?
C8 C79 H79 119.2 . . ?
C8 C79 C83 121.6(8) . . ?
C83 C79 H79 119.2 . . ?
C11 C80 C62 120.9(8) . . ?
C11 C80 H80 119.6 . . ?
C62 C80 H80 119.6 . . ?
C45 C81 H81 120.1 . . ?
C87 C81 C45 119.7(11) . . ?
C87 C81 H81 120.1 . . ?
C69 C82 P1 121.5(7) . . ?
C69 C82 C106 119.6(9) . . ?
C106 C82 P1 118.8(7) . . ?
C79 C83 H83 119.6 . . ?
C86 C83 C79 120.8(9) . . ?
C86 C83 H83 119.6 . . ?
C19 C84 S6 110.7(7) . . ?
C19 C84 C89 119.8(9) . . ?
C89 C84 S6 129.5(8) . . ?
C18 C85 H85 120.6 . . ?
C35 C85 C18 118.8(9) . . ?
C35 C85 H85 120.6 . . ?
C16 C86 H86 120.7 . . ?
C83 C86 C16 118.6(8) . . ?
C83 C86 H86 120.7 . . ?
C41 C87 H87 119.2 . . ?
C81 C87 C41 121.5(10) . . ?
C81 C87 H87 119.2 . . ?
N3 C88 S1 113.8(6) . . ?
N3 C88 C101 129.9(7) . . ?
C101 C88 S1 116.3(6) . . ?
C49 C89 C84 119.7(10) . . ?
C49 C89 H89 120.1 . . ?
C84 C89 H89 120.1 . . ?
N12 C90 S5 115.1(6) . . ?
N12 C90 C15 121.4(8) . . ?
C15 C90 S5 123.5(6) . . ?
C22 C91 C60 121.6(9) . . ?
C22 C91 H91 119.2 . . ?
C60 C91 H91 119.2 . . ?
C75 C92 H92 121.0 . . ?
C75 C92 C108 117.9(8) . . ?
C108 C92 H92 121.0 . . ?
C49 C93 H93 119.2 . . ?
C71 C93 C49 121.6(9) . . ?
C71 C93 H93 119.2 . . ?
C10 C94 H94 120.1 . . ?
C44 C94 C10 119.8(9) . . ?
C44 C94 H94 120.1 . . ?
C24 C95 C57 120.1(9) . . ?
C24 C95 H95 120.0 . . ?
C57 C95 H95 120.0 . . ?
C8 C96 S5 129.6(7) . . ?
C8 C96 C16 120.8(8) . . ?
C16 C96 S5 109.5(6) . . ?
C47 C97 H97 118.3 . . ?
C47 C97 C101 123.5(9) . . ?
C101 C97 H97 118.3 . . ?
C63 C98 H98 118.4 . . ?
C63 C98 C107 123.3(8) . . ?
C107 C98 H98 118.4 . . ?
C41 C99 C56 120.1(10) . . ?
C41 C99 H99 120.0 . . ?
C56 C99 H99 120.0 . . ?
C12 C100 C51 119.8(10) . . ?
C12 C100 H100 120.1 . . ?
C51 C100 H100 120.1 . . ?
C29 C101 C88 122.3(7) . . ?
C97 C101 C29 117.9(8) . . ?
C97 C101 C88 119.8(7) . . ?
C23 C102 C63 120.5(8) . . ?
C23 C102 H102 119.8 . . ?
C63 C102 H102 119.8 . . ?
C32 C103 C42 118.1(8) . . ?
C32 C103 H103 121.0 . . ?
C42 C103 H103 121.0 . . ?
C30 C104 C70 120.0(9) . . ?
C30 C104 H104 120.0 . . ?
C70 C104 H104 120.0 . . ?
C4 C105 H105 119.4 . . ?
C20 C105 C4 121.2(8) . . ?
C20 C105 H105 119.4 . . ?
C12 C106 H106 120.3 . . ?
C82 C106 C12 119.4(9) . . ?
C82 C106 H106 120.3 . . ?
C72 C107 C54 123.7(7) . . ?
C98 C107 C54 118.7(8) . . ?
C98 C107 C72 117.6(8) . . ?
C17 C108 S2 109.2(6) . . ?
C92 C108 S2 129.1(7) . . ?
C92 C108 C17 121.7(8) . . ?
C29 C109 C73 123.7(9) . . ?
C29 C109 H109 118.1 . . ?
C73 C109 H109 118.1 . . ?
C46 C110 H110 119.1 . . ?
C112 C110 C46 121.8(9) . . ?
C112 C110 H110 119.1 . . ?
C52 C111 H111 118.9 . . ?
C61 C111 C52 122.2(8) . . ?
C61 C111 H111 118.9 . . ?
C61 C112 H112 120.5 . . ?
C110 C112 C61 119.0(8) . . ?
C110 C112 H112 120.5 . . ?
C32 C113 H113 120.0 . . ?
C48 C113 C32 120.0(9) . . ?
C48 C113 H113 120.0 . . ?
C7 C114 H114 121.3 . . ?
C21 C114 C7 117.3(9) . . ?
C21 C114 H114 121.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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_ek95_1
_database_code_depnum_ccdc_archive 'CCDC 2292470'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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            'C126.50 H94 N12 O0.50 P3 S6 Y'
_chemical_formula_weight         2164.31
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.092(2)
_cell_length_b                   14.6554(16)
_cell_length_c                   38.107(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.156(3)
_cell_angle_gamma                90
_cell_volume                     10634(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.874
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10454
_reflns_number_total             18182
_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       '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)'
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          ?
_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)
;
_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
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


_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
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_moahppbt
_database_code_depnum_ccdc_archive 'CCDC 2293519'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N4 P S2, C2 H3 N'
_chemical_formula_sum            'C40 H30 N5 P S2'
_chemical_formula_weight         675.78
_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 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8197(15)
_cell_length_b                   14.331(2)
_cell_length_c                   23.996(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.960(5)
_cell_angle_gamma                90
_cell_volume                     3376.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         1.655
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4484
_reflns_number_total             5951
_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       '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)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.044
_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)+(0.0485P)²+2.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C35(H35),
 C37(H37), C38(H38)
3.b Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28739(9) 0.77135(6) 0.94445(4) 0.0372(2) Uani 1 1 d . . . . .
S2 S 1.05922(8) 0.56298(5) 0.78681(3) 0.0284(2) Uani 1 1 d . . . . .
P1 P 0.82796(8) 0.79607(5) 0.81071(3) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.6701(3) 0.78565(17) 0.83369(10) 0.0258(6) Uani 1 1 d D . . . .
H1 H 0.635(3) 0.8310(17) 0.8531(12) 0.031 Uiso 1 1 d D U . . .
N2 N 0.9342(3) 0.72014(17) 0.83119(9) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.4822(3) 0.86449(17) 0.89879(10) 0.0276(6) Uani 1 1 d . . . . .
N4 N 1.0988(3) 0.46006(17) 0.87457(10) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.8236(3) 0.79391(19) 0.73603(11) 0.0220(6) Uani 1 1 d . . . . .
C2 C 1.0367(4) 1.0264(2) 0.85895(15) 0.0438(9) Uani 1 1 d . . . . .
H2 H 1.1278 1.0403 0.8699 0.053 Uiso 1 1 calc R U . . .
C3 C 1.1544(3) 0.4035(2) 0.72867(13) 0.0361(8) Uani 1 1 d . . . . .
H3 H 1.1488 0.4340 0.6936 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0594(3) 0.5431(2) 0.85914(11) 0.0217(6) Uani 1 1 d . . . . .
C5 C 0.7713(3) 0.9873(2) 0.82634(13) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.6804 0.9742 0.8146 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0204(3) 0.6129(2) 0.90045(11) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.9412(4) 1.0969(2) 0.85643(14) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.9666 1.1590 0.8658 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9421(3) 0.7724(2) 0.70717(12) 0.0272(7) Uani 1 1 d . . . . .
H8 H 1.0215 0.7526 0.7270 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3503(4) 1.0774(3) 0.96615(16) 0.0514(10) Uani 1 1 d . . . . .
H9 H 0.3665 1.1426 0.9691 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9549(3) 0.6981(2) 0.88688(11) 0.0227(6) Uani 1 1 d . . . . .
C11 C 0.5588(3) 0.5418(2) 0.81130(13) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.5856 0.4886 0.7906 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1328(3) 0.4054(2) 0.82917(12) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.4062(3) 0.6155(2) 0.87386(13) 0.0295(7) Uani 1 1 d . . . . .
H13 H 0.3276 0.6125 0.8963 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9436(3) 0.7799(2) 0.64962(12) 0.0313(7) Uani 1 1 d . . . . .
H14 H 1.0239 0.7649 0.6300 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8088(4) 1.0773(2) 0.84037(14) 0.0381(8) Uani 1 1 d . . . . .
H15 H 0.7431 1.1259 0.8389 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0463(3) 0.5905(2) 0.95649(12) 0.0275(7) Uani 1 1 d . . . . .
H16 H 1.0917 0.5337 0.9652 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2988(4) 0.8897(2) 0.95789(13) 0.0373(8) Uani 1 1 d . . . . .
C18 C 0.7098(3) 0.8305(2) 0.64910(12) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.6305 0.8500 0.6291 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8277(3) 0.8095(2) 0.62069(13) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.8292 0.8153 0.5813 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4078(3) 0.9287(2) 0.92959(12) 0.0305(7) Uani 1 1 d . . . . .
C21 C 0.7079(3) 0.8229(2) 0.70655(12) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.6272 0.8376 0.7260 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4446(3) 0.5372(2) 0.84446(14) 0.0338(8) Uani 1 1 d . . . . .
H22 H 0.3935 0.4811 0.8469 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0081(3) 0.6482(2) 0.99928(12) 0.0295(7) Uani 1 1 d . . . . .
H23 H 1.0277 0.6318 1.0369 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6337(3) 0.6228(2) 0.80815(12) 0.0294(7) Uani 1 1 d . . . . .
H24 H 0.7123 0.6247 0.7856 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9402(3) 0.7308(2) 0.98650(12) 0.0324(7) Uani 1 1 d . . . . .
H25 H 0.9118 0.7710 1.0156 0.039 Uiso 1 1 calc R U . . .
C26 C 1.0011(3) 0.9359(2) 0.84569(13) 0.0335(7) Uani 1 1 d . . . . .
H26 H 1.0675 0.8878 0.8476 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1744(3) 0.3120(2) 0.83235(15) 0.0340(8) Uani 1 1 d . . . . .
H27 H 1.1823 0.2812 0.8673 0.041 Uiso 1 1 calc R U . . .
C28 C 1.2037(3) 0.2660(2) 0.78352(15) 0.0394(8) Uani 1 1 d . . . . .
H28 H 1.2296 0.2021 0.7848 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8677(3) 0.9153(2) 0.82946(11) 0.0255(7) Uani 1 1 d . . . . .
C30 C 0.4340(4) 1.0240(2) 0.93354(14) 0.0411(9) Uani 1 1 d . . . . .
H30 H 0.5077 1.0514 0.9142 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4796(3) 0.6989(2) 0.87156(12) 0.0235(6) Uani 1 1 d . . . . .
C32 C 1.1959(3) 0.3116(2) 0.73273(15) 0.0404(9) Uani 1 1 d . . . . .
H32 H 1.2197 0.2789 0.6998 0.048 Uiso 1 1 calc R U . . .
C33 C 1.1209(3) 0.4501(2) 0.77746(12) 0.0286(7) Uani 1 1 d . . . . .
C34 C 0.5955(3) 0.7024(2) 0.83768(11) 0.0239(6) Uani 1 1 d . . . . .
C35 C 0.2145(4) 0.9445(3) 0.99143(15) 0.0487(10) Uani 1 1 d . . . . .
H35 H 0.1407 0.9179 1.0110 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4303(3) 0.7806(2) 0.90212(12) 0.0256(7) Uani 1 1 d . . . . .
C37 C 0.2431(5) 1.0383(3) 0.99483(16) 0.0571(11) Uani 1 1 d . . . . .
H37 H 0.1881 1.0771 1.0173 0.069 Uiso 1 1 calc R U . . .
C38 C 0.9142(3) 0.7546(2) 0.93170(12) 0.0306(7) Uani 1 1 d . . . . .
H38 H 0.8671 0.8111 0.9238 0.037 Uiso 1 1 calc R U . . .
N1S N 0.5872(4) 0.6677(3) 1.02602(16) 0.0722(12) Uani 1 1 d . . . . .
C2S C 0.6292(4) 0.6106(3) 0.99828(15) 0.0456(9) Uani 1 1 d . . . . .
C3S C 0.6807(4) 0.5380(3) 0.96196(16) 0.0496(10) Uani 1 1 d . . . . .
H3SA H 0.6179 0.5295 0.9302 0.074 Uiso 1 1 calc R U . . .
H3SB H 0.6886 0.4793 0.9828 0.074 Uiso 1 1 calc R U . . .
H3SC H 0.7705 0.5561 0.9484 0.074 Uiso 1 1 calc R U . . .


_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 C17 1.729(4) . ?
S1 C36 1.751(3) . ?
S2 C4 1.759(3) . ?
S2 C33 1.744(3) . ?
P1 N1 1.661(3) . ?
P1 N2 1.580(2) . ?
P1 C1 1.792(3) . ?
P1 C29 1.808(3) . ?
N1 H1 0.873(18) . ?
N1 C34 1.404(4) . ?
N2 C10 1.385(3) . ?
N3 C20 1.394(4) . ?
N3 C36 1.308(4) . ?
N4 C4 1.303(4) . ?
N4 C12 1.387(4) . ?
C1 C8 1.398(4) . ?
C1 C21 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C7 1.379(5) . ?
C2 C26 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C32 1.382(5) . ?
C3 C33 1.392(4) . ?
C4 C6 1.464(4) . ?
C5 H5 0.9500 . ?
C5 C15 1.382(5) . ?
C5 C29 1.401(4) . ?
C6 C10 1.416(4) . ?
C6 C16 1.401(4) . ?
C7 H7 0.9500 . ?
C7 C15 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C14 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C30 1.377(5) . ?
C9 C37 1.386(6) . ?
C10 C38 1.409(4) . ?
C11 H11 0.9500 . ?
C11 C22 1.388(4) . ?
C11 C24 1.377(4) . ?
C12 C27 1.401(4) . ?
C12 C33 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C22 1.380(4) . ?
C13 C31 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C19 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C23 1.375(4) . ?
C17 C20 1.394(5) . ?
C17 C35 1.404(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C18 C21 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C30 1.393(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C34 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C38 1.378(4) . ?
C26 H26 0.9500 . ?
C26 C29 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9500 . ?
C28 C32 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C34 1.411(4) . ?
C31 C36 1.468(4) . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C37 1.375(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1S C2S 1.137(5) . ?
C2S C3S 1.454(5) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C36 89.07(15) . . ?
C33 S2 C4 88.96(14) . . ?
N1 P1 C1 108.89(14) . . ?
N1 P1 C29 101.59(13) . . ?
N2 P1 N1 116.73(13) . . ?
N2 P1 C1 107.67(13) . . ?
N2 P1 C29 115.80(14) . . ?
C1 P1 C29 105.45(13) . . ?
P1 N1 H1 119(2) . . ?
C34 N1 P1 126.2(2) . . ?
C34 N1 H1 113(2) . . ?
C10 N2 P1 122.9(2) . . ?
C36 N3 C20 111.4(3) . . ?
C4 N4 C12 111.5(2) . . ?
C8 C1 P1 119.5(2) . . ?
C21 C1 P1 120.6(2) . . ?
C21 C1 C8 119.5(3) . . ?
C7 C2 H2 119.7 . . ?
C26 C2 H2 119.7 . . ?
C26 C2 C7 120.6(3) . . ?
C32 C3 H3 120.9 . . ?
C32 C3 C33 118.1(3) . . ?
C33 C3 H3 120.9 . . ?
N4 C4 S2 115.1(2) . . ?
N4 C4 C6 120.8(3) . . ?
C6 C4 S2 124.2(2) . . ?
C15 C5 H5 120.1 . . ?
C15 C5 C29 119.8(3) . . ?
C29 C5 H5 120.1 . . ?
C10 C6 C4 123.8(3) . . ?
C16 C6 C4 116.6(3) . . ?
C16 C6 C10 119.5(3) . . ?
C2 C7 H7 120.0 . . ?
C15 C7 C2 120.0(3) . . ?
C15 C7 H7 120.0 . . ?
C1 C8 H8 120.0 . . ?
C14 C8 C1 120.0(3) . . ?
C14 C8 H8 120.0 . . ?
C30 C9 H9 119.2 . . ?
C30 C9 C37 121.5(4) . . ?
C37 C9 H9 119.2 . . ?
N2 C10 C6 118.5(2) . . ?
N2 C10 C38 124.5(3) . . ?
C38 C10 C6 117.0(3) . . ?
C22 C11 H11 119.7 . . ?
C24 C11 H11 119.7 . . ?
C24 C11 C22 120.6(3) . . ?
N4 C12 C27 124.8(3) . . ?
N4 C12 C33 114.9(3) . . ?
C33 C12 C27 120.3(3) . . ?
C22 C13 H13 119.0 . . ?
C22 C13 C31 122.0(3) . . ?
C31 C13 H13 119.0 . . ?
C8 C14 H14 120.0 . . ?
C8 C14 C19 119.9(3) . . ?
C19 C14 H14 120.0 . . ?
C5 C15 H15 119.8 . . ?
C7 C15 C5 120.3(3) . . ?
C7 C15 H15 119.8 . . ?
C6 C16 H16 118.9 . . ?
C23 C16 C6 122.1(3) . . ?
C23 C16 H16 118.9 . . ?
C20 C17 S1 110.5(2) . . ?
C20 C17 C35 121.3(3) . . ?
C35 C17 S1 128.2(3) . . ?
C19 C18 H18 120.0 . . ?
C21 C18 H18 120.0 . . ?
C21 C18 C19 119.9(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C17 C20 N3 114.0(3) . . ?
C30 C20 N3 125.8(3) . . ?
C30 C20 C17 120.2(3) . . ?
C1 C21 H21 119.8 . . ?
C18 C21 C1 120.3(3) . . ?
C18 C21 H21 119.8 . . ?
C11 C22 H22 120.5 . . ?
C13 C22 C11 119.0(3) . . ?
C13 C22 H22 120.5 . . ?
C16 C23 H23 120.6 . . ?
C16 C23 C25 118.9(3) . . ?
C25 C23 H23 120.6 . . ?
C11 C24 H24 119.6 . . ?
C11 C24 C34 120.8(3) . . ?
C34 C24 H24 119.6 . . ?
C23 C25 H25 120.0 . . ?
C38 C25 C23 120.1(3) . . ?
C38 C25 H25 120.0 . . ?
C2 C26 H26 120.1 . . ?
C2 C26 C29 119.9(3) . . ?
C29 C26 H26 120.1 . . ?
C12 C27 H27 120.8 . . ?
C28 C27 C12 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C32 120.8(3) . . ?
C32 C28 H28 119.6 . . ?
C5 C29 P1 122.7(2) . . ?
C26 C29 P1 117.9(2) . . ?
C26 C29 C5 119.4(3) . . ?
C9 C30 C20 118.2(4) . . ?
C9 C30 H30 120.9 . . ?
C20 C30 H30 120.9 . . ?
C13 C31 C34 118.3(3) . . ?
C13 C31 C36 119.2(3) . . ?
C34 C31 C36 122.4(3) . . ?
C3 C32 C28 121.6(3) . . ?
C3 C32 H32 119.2 . . ?
C28 C32 H32 119.2 . . ?
C3 C33 S2 129.8(3) . . ?
C3 C33 C12 120.6(3) . . ?
C12 C33 S2 109.5(2) . . ?
N1 C34 C31 119.8(2) . . ?
C24 C34 N1 120.9(3) . . ?
C24 C34 C31 119.3(3) . . ?
C17 C35 H35 121.3 . . ?
C37 C35 C17 117.3(4) . . ?
C37 C35 H35 121.3 . . ?
N3 C36 S1 115.0(2) . . ?
N3 C36 C31 124.8(3) . . ?
C31 C36 S1 120.2(2) . . ?
C9 C37 H37 119.3 . . ?
C35 C37 C9 121.5(3) . . ?
C35 C37 H37 119.3 . . ?
C10 C38 H38 118.8 . . ?
C25 C38 C10 122.4(3) . . ?
C25 C38 H38 118.8 . . ?
N1S C2S C3S 178.8(5) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

_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_sdk156
_database_code_depnum_ccdc_archive 'CCDC 2292472'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H52 Dy N8 P2 S4, C38 H26 N4 P S2, 4(C4 H8 O), 2(C7 H8)'
_chemical_formula_sum            'C144 H126 Dy N12 O4 P3 S6'
_chemical_formula_weight         2536.33
_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 0.0033 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'
Dy Dy -0.1892 4.4098 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.7471(15)
_cell_length_b                   14.4532(10)
_cell_length_c                   37.979(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.482(3)
_cell_angle_gamma                90
_cell_volume                     12463.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9280.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5252
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            109716
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.441
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23274
_reflns_number_total             29622
_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       '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)'
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         29622
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+23.1248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_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
 O20S-C21S = O20S-C24S
 1.45 with sigma of 0.02
 C22S-C21S = C22S-C23S = C24S-C23S
 1.5 with sigma of 0.02
 C21S-C24S = C22S-C24S = C23S-C21S = C22S-O20S = O20S-C23S
 2.5 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C16S(H16A,H16B), C17S(H17A,H17B), C18S(H18A,H18B), C19S(H19A,H19B), C21S(H21A,
 H21B), C22S(H22A,H22B), C23S(H23A,H23B), C24S(H24A,H24B), C25S(H25A,H25B),
 C26S(H26A,H26B), C27S(H27A,H27B), C28S(H28A,H28B), C31S(H31A,H31B), C32S(H32A,
 H32B), C33S(H33A,H33B), C34S(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C12(H12), C19(H19), C20(H20), C23(H23),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C37(H37), C41(H41), C42(H42), C44(H44), C46(H46), C49(H49), C54(H54),
 C56(H56), C60(H60), C61(H61), C62(H62), C64(H64), C66(H66), C68(H68), C70(H70),
  C71(H71), C74(H74), C76(H76), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C96(H96), C97(H97), C99(H99),
  C103(H103), C106(H106), C107(H107), C111(H111), C112(H112), C113(H113),
 C7(H7), C13(H13), C17(H17), C22(H22), C24(H24), C28(H28), C39(H39), C40(H40),
 C43(H43), C45(H45), C50(H50), C53(H53), C63(H63), C72(H72), C73(H73), C77(H77),
  C78(H78), C84(H84), C85(H85), C86(H86), C89(H89), C92(H92), C94(H94),
 C95(H95), C101(H101), C110(H110), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S)
3.c Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C)
;
_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
Dy1 Dy 0.27887(2) 0.69082(2) 0.36114(2) 0.01702(5) Uani 1 1 d . . . . .
S1 S 0.12196(5) 0.94169(8) 0.35555(4) 0.0471(3) Uani 1 1 d . . . . .
S2 S 0.45343(4) 0.46500(6) 0.37018(3) 0.02684(19) Uani 1 1 d . . . . .
S3 S 0.24112(6) 0.44316(7) 0.45397(3) 0.0381(2) Uani 1 1 d . . . . .
S4 S 0.29290(4) 0.91092(6) 0.25630(2) 0.02668(19) Uani 1 1 d . . . . .
P1 P 0.35284(4) 0.81568(6) 0.41688(2) 0.01964(17) Uani 1 1 d . . . . .
P2 P 0.20411(4) 0.55891(6) 0.30809(2) 0.02065(18) Uani 1 1 d . . . . .
N1 N 0.31112(13) 0.84258(19) 0.38268(8) 0.0202(6) Uani 1 1 d . . . . .
N2 N 0.19128(13) 0.8012(2) 0.36744(8) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.34411(13) 0.70587(18) 0.41381(8) 0.0198(6) Uani 1 1 d . . . . .
N4 N 0.37518(12) 0.59284(19) 0.35655(7) 0.0193(6) Uani 1 1 d . . . . .
N5 N 0.25222(12) 0.53783(18) 0.33974(8) 0.0191(6) Uani 1 1 d . . . . .
N6 N 0.20448(12) 0.66926(19) 0.31180(8) 0.0203(6) Uani 1 1 d . . . . .
N7 N 0.24472(13) 0.5826(2) 0.41136(8) 0.0224(6) Uani 1 1 d . . . . .
N8 N 0.30220(13) 0.78881(18) 0.30634(7) 0.0191(6) Uani 1 1 d . . . . .
C1 C 0.35824(15) 0.8272(2) 0.30326(9) 0.0199(7) Uani 1 1 d . . . . .
C2 C 0.3388(2) 0.9172(3) 0.51683(12) 0.0480(12) Uani 1 1 d . . . . .
H2 H 0.3610 0.9158 0.5388 0.058 Uiso 1 1 calc R U . . .
C3 C 0.36114(15) 0.8963(2) 0.27774(9) 0.0226(7) Uani 1 1 d . . . . .
C4 C 0.1867(2) 0.7286(3) 0.48178(11) 0.0407(10) Uani 1 1 d . . . . .
H4 H 0.1768 0.7909 0.4867 0.049 Uiso 1 1 calc R U . . .
C8 C 0.36445(17) 0.6398(3) 0.47236(10) 0.0271(8) Uani 1 1 d . . . . .
H8 H 0.3441 0.6896 0.4825 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1948(2) 0.5700(3) 0.50126(11) 0.0444(11) Uani 1 1 d . . . . .
H9 H 0.1899 0.5237 0.5186 0.053 Uiso 1 1 calc R U . . .
C10 C 0.22319(16) 0.6155(3) 0.44266(10) 0.0245(7) Uani 1 1 d . . . . .
C11 C 0.38997(14) 0.5560(2) 0.32417(9) 0.0204(7) Uani 1 1 d . . . . .
C12 C 0.0298(2) 0.8149(4) 0.36532(18) 0.0644(17) Uani 1 1 d . . . . .
H12 H 0.0003 0.8609 0.3616 0.077 Uiso 1 1 calc R U . . .
C15 C 0.13684(16) 0.4951(3) 0.31551(12) 0.0308(9) Uani 1 1 d . . . . .
C16 C 0.43144(15) 0.4841(2) 0.32653(10) 0.0245(7) Uani 1 1 d . . . . .
C18 C 0.40414(15) 0.5497(2) 0.38284(9) 0.0201(7) Uani 1 1 d . . . . .
C19 C 0.33329(18) 0.2908(3) 0.37527(12) 0.0337(9) Uani 1 1 d . . . . .
H19 H 0.3526 0.2358 0.3834 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2131(2) 0.4340(3) 0.25264(12) 0.0404(10) Uani 1 1 d . . . . .
H20 H 0.2008 0.3884 0.2687 0.049 Uiso 1 1 calc R U . . .
C21 C 0.27576(15) 0.4535(2) 0.35112(10) 0.0224(7) Uani 1 1 d . . . . .
C23 C 0.31114(17) 0.3520(3) 0.39879(11) 0.0312(9) Uani 1 1 d . . . . .
H23 H 0.3156 0.3388 0.4233 0.037 Uiso 1 1 calc R U . . .
C25 C 0.38829(19) 0.5706(3) 0.49415(11) 0.0340(9) Uani 1 1 d . . . . .
H25 H 0.3841 0.5732 0.5189 0.041 Uiso 1 1 calc R U . . .
C26 C 0.46041(16) 0.8529(3) 0.31888(10) 0.0265(8) Uani 1 1 d . . . . .
H26 H 0.4953 0.8379 0.3327 0.032 Uiso 1 1 calc R U . . .
C27 C 0.43062(16) 0.8447(2) 0.41832(10) 0.0237(7) Uani 1 1 d . . . . .
C29 C 0.2463(2) 0.5673(3) 0.20549(12) 0.0411(10) Uani 1 1 d . . . . .
H29 H 0.2574 0.6128 0.1891 0.049 Uiso 1 1 calc R U . . .
C30 C 0.45025(18) 0.9316(3) 0.42957(12) 0.0343(9) Uani 1 1 d . . . . .
H30 H 0.4233 0.9743 0.4387 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3340(2) 1.0708(2) 0.34156(11) 0.0329(9) Uani 1 1 d . . . . .
H31 H 0.3651 1.1131 0.3382 0.040 Uiso 1 1 calc R U . . .
C32 C 0.41238(17) 0.9465(3) 0.27302(10) 0.0286(8) Uani 1 1 d . . . . .
H32 H 0.4134 0.9942 0.2559 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1799(2) 0.6610(4) 0.50715(12) 0.0467(11) Uani 1 1 d . . . . .
H33 H 0.1647 0.6777 0.5290 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0574(2) 0.6576(4) 0.37731(14) 0.0481(12) Uani 1 1 d . . . . .
H35 H 0.0459 0.5957 0.3816 0.058 Uiso 1 1 calc R U . . .
C37 C 0.27326(18) 0.9201(3) 0.45279(11) 0.0320(9) Uani 1 1 d . . . . .
H37 H 0.2507 0.9215 0.4309 0.038 Uiso 1 1 calc R U . . .
C38 C 0.19186(17) 0.8895(3) 0.35941(10) 0.0276(8) Uani 1 1 d . . . . .
C41 C 0.2413(2) 0.4756(4) 0.19521(13) 0.0477(12) Uani 1 1 d . . . . .
H41 H 0.2486 0.4585 0.1717 0.057 Uiso 1 1 calc R U . . .
C42 C 0.40919(16) 0.8032(2) 0.32360(9) 0.0236(7) Uani 1 1 d . . . . .
H42 H 0.4088 0.7542 0.3402 0.028 Uiso 1 1 calc R U . . .
C44 C 0.29878(17) 0.3898(2) 0.32765(11) 0.0271(8) Uani 1 1 d . . . . .
H44 H 0.2948 0.4016 0.3030 0.032 Uiso 1 1 calc R U . . .
C46 C 0.44718(17) 0.4338(3) 0.29725(10) 0.0295(8) Uani 1 1 d . . . . .
H46 H 0.4754 0.3854 0.2993 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0329(2) 0.4027(4) 0.3279(3) 0.085(3) Uani 1 1 d . . . . .
H49 H -0.0030 0.3725 0.3324 0.102 Uiso 1 1 calc R U . . .
C51 C 0.32744(17) 0.8747(2) 0.45526(10) 0.0257(8) Uani 1 1 d . . . . .
C52 C 0.26364(15) 0.8287(2) 0.28362(9) 0.0200(7) Uani 1 1 d . . . . .
C54 C 0.41819(19) 0.4976(3) 0.47983(11) 0.0352(9) Uani 1 1 d . . . . .
H54 H 0.4356 0.4511 0.4947 0.042 Uiso 1 1 calc R U . . .
C55 C 0.25714(16) 0.4935(2) 0.41372(9) 0.0239(7) Uani 1 1 d . . . . .
C56 C 0.46173(17) 0.9240(3) 0.29433(10) 0.0307(8) Uani 1 1 d . . . . .
H56 H 0.4972 0.9577 0.2921 0.037 Uiso 1 1 calc R U . . .
C57 C 0.28189(16) 0.4338(2) 0.38747(10) 0.0238(7) Uani 1 1 d . . . . .
C59 C 0.13327(17) 0.7703(3) 0.37030(11) 0.0316(9) Uani 1 1 d . . . . .
C60 C 0.20779(18) 0.7062(3) 0.44955(11) 0.0320(9) Uani 1 1 d . . . . .
H60 H 0.2117 0.7527 0.4322 0.038 Uiso 1 1 calc R U . . .
C61 C 0.16521(18) 0.8817(3) 0.26160(12) 0.0357(10) Uani 1 1 d . . . . .
H61 H 0.1840 0.9352 0.2532 0.043 Uiso 1 1 calc R U . . .
C62 C 0.23326(19) 1.0285(2) 0.33201(11) 0.0330(9) Uani 1 1 d . . . . .
H62 H 0.1949 1.0415 0.3220 0.040 Uiso 1 1 calc R U . . .
C64 C 0.41994(18) 0.4577(3) 0.26506(11) 0.0323(9) Uani 1 1 d . . . . .
H64 H 0.4284 0.4235 0.2446 0.039 Uiso 1 1 calc R U . . .
C65 C 0.30057(15) 0.9278(2) 0.36709(9) 0.0212(7) Uani 1 1 d . . . . .
C66 C 0.23525(17) 0.5925(3) 0.23963(10) 0.0303(8) Uani 1 1 d . . . . .
H66 H 0.2392 0.6553 0.2468 0.036 Uiso 1 1 calc R U . . .
C68 C 0.10988(17) 0.7265(3) 0.28583(12) 0.0326(9) Uani 1 1 d . . . . .
H68 H 0.0903 0.6735 0.2942 0.039 Uiso 1 1 calc R U . . .
C69 C 0.21846(17) 0.5261(3) 0.26327(10) 0.0277(8) Uani 1 1 d . . . . .
C70 C 0.2521(2) 0.9633(3) 0.48209(12) 0.0453(11) Uani 1 1 d . . . . .
H70 H 0.2150 0.9939 0.4803 0.054 Uiso 1 1 calc R U . . .
C71 C 0.32712(19) 0.3102(2) 0.33971(12) 0.0336(9) Uani 1 1 d . . . . .
H71 H 0.3425 0.2684 0.3233 0.040 Uiso 1 1 calc R U . . .
C74 C 0.11675(18) 0.6791(3) 0.37689(11) 0.0352(9) Uani 1 1 d . . . . .
H74 H 0.1458 0.6325 0.3810 0.042 Uiso 1 1 calc R U . . .
C75 C 0.36970(15) 0.6378(2) 0.43559(9) 0.0213(7) Uani 1 1 d . . . . .
C76 C 0.09319(19) 0.4837(3) 0.28834(16) 0.0499(13) Uani 1 1 d . . . . .
H76 H 0.0989 0.5072 0.2654 0.060 Uiso 1 1 calc R U . . .
C79 C 0.47110(16) 0.7822(3) 0.40611(9) 0.0237(7) Uani 1 1 d . . . . .
H79 H 0.4586 0.7221 0.3988 0.028 Uiso 1 1 calc R U . . .
C80 C 0.2256(3) 0.4090(4) 0.21891(14) 0.0537(13) Uani 1 1 d . . . . .
H80 H 0.2235 0.3459 0.2120 0.064 Uiso 1 1 calc R U . . .
C81 C 0.38001(17) 0.5317(3) 0.26200(10) 0.0283(8) Uani 1 1 d . . . . .
H81 H 0.3630 0.5480 0.2394 0.034 Uiso 1 1 calc R U . . .
C82 C 0.2848(2) 0.9619(3) 0.51391(12) 0.0498(12) Uani 1 1 d . . . . .
H82 H 0.2702 0.9917 0.5339 0.060 Uiso 1 1 calc R U . . .
C83 C 0.52979(17) 0.8072(3) 0.40461(10) 0.0306(8) Uani 1 1 d . . . . .
H83 H 0.5574 0.7641 0.3964 0.037 Uiso 1 1 calc R U . . .
C87 C 0.42264(17) 0.4927(3) 0.44372(10) 0.0298(8) Uani 1 1 d . . . . .
H87 H 0.4425 0.4417 0.4340 0.036 Uiso 1 1 calc R U . . .
C88 C 0.1286(2) 0.4568(3) 0.34829(15) 0.0471(12) Uani 1 1 d . . . . .
H88 H 0.1586 0.4616 0.3667 0.057 Uiso 1 1 calc R U . . .
C90 C 0.50897(19) 0.9563(3) 0.42760(12) 0.0393(10) Uani 1 1 d . . . . .
H90 H 0.5218 1.0162 0.4350 0.047 Uiso 1 1 calc R U . . .
C91 C 0.0151(2) 0.7247(4) 0.37158(18) 0.0649(16) Uani 1 1 d . . . . .
H91 H -0.0252 0.7082 0.3720 0.078 Uiso 1 1 calc R U . . .
C93 C 0.08960(19) 0.8374(3) 0.36460(14) 0.0435(11) Uani 1 1 d . . . . .
C96 C 0.2784(2) 1.0883(3) 0.32600(11) 0.0375(10) Uani 1 1 d . . . . .
H96 H 0.2717 1.1410 0.3114 0.045 Uiso 1 1 calc R U . . .
C97 C 0.0414(2) 0.4378(4) 0.2951(2) 0.074(2) Uani 1 1 d . . . . .
H97 H 0.0115 0.4306 0.2767 0.089 Uiso 1 1 calc R U . . .
C98 C 0.39845(15) 0.5616(2) 0.42107(9) 0.0215(7) Uani 1 1 d . . . . .
C99 C 0.0764(3) 0.4116(4) 0.3542(2) 0.080(2) Uani 1 1 d . . . . .
H99 H 0.0707 0.3863 0.3769 0.096 Uiso 1 1 calc R U . . .
C100 C 0.19960(15) 0.8139(2) 0.27968(10) 0.0235(7) Uani 1 1 d . . . . .
C103 C 0.3602(2) 0.8747(3) 0.48760(11) 0.0345(9) Uani 1 1 d . . . . .
H103 H 0.3975 0.8453 0.4895 0.041 Uiso 1 1 calc R U . . .
C106 C 0.36501(16) 0.5812(2) 0.29115(9) 0.0234(7) Uani 1 1 d . . . . .
H106 H 0.3382 0.6315 0.2888 0.028 Uiso 1 1 calc R U . . .
C107 C 0.1055(2) 0.8729(3) 0.25578(14) 0.0478(12) Uani 1 1 d . . . . .
H107 H 0.0834 0.9199 0.2436 0.057 Uiso 1 1 calc R U . . .
C108 C 0.21714(19) 0.5488(3) 0.46889(11) 0.0332(9) Uani 1 1 d . . . . .
C109 C 0.24263(17) 0.9480(2) 0.35281(10) 0.0254(8) Uani 1 1 d . . . . .
C111 C 0.34469(17) 0.9930(2) 0.36170(10) 0.0273(8) Uani 1 1 d . . . . .
H111 H 0.3831 0.9832 0.3723 0.033 Uiso 1 1 calc R U . . .
C112 C 0.54829(18) 0.8950(3) 0.41514(11) 0.0360(9) Uani 1 1 d . . . . .
H112 H 0.5883 0.9124 0.4137 0.043 Uiso 1 1 calc R U . . .
C113 C 0.07753(19) 0.7941(3) 0.26804(14) 0.0467(12) Uani 1 1 d . . . . .
H113 H 0.0361 0.7872 0.2641 0.056 Uiso 1 1 calc R U . . .
C114 C 0.17150(15) 0.7341(2) 0.29202(10) 0.0232(7) Uani 1 1 d . . . . .
S5 S 0.45161(4) 0.79812(6) 0.07709(2) 0.02703(19) Uani 1 1 d . . . . .
S6 S 0.21202(4) 1.05234(7) 0.18407(3) 0.0329(2) Uani 1 1 d . . . . .
P3 P 0.33770(4) 0.92573(7) 0.13538(3) 0.02477(19) Uani 1 1 d . . . . .
N9 N 0.39856(14) 0.8701(2) 0.13352(8) 0.0270(7) Uani 1 1 d . . . . .
N10 N 0.53445(14) 0.6944(2) 0.10689(8) 0.0266(7) Uani 1 1 d . . . . .
N11 N 0.31866(13) 0.9852(2) 0.16861(8) 0.0261(7) Uani 1 1 d . . . . .
N12 N 0.23798(15) 1.1599(2) 0.23785(9) 0.0330(7) Uani 1 1 d . . . . .
C5 C 0.42025(16) 0.8076(2) 0.15817(10) 0.0239(7) Uani 1 1 d . . . . .
C6 C 0.46553(16) 0.7461(2) 0.14905(10) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.3384(2) 1.1331(3) 0.04394(11) 0.0424(11) Uani 1 1 d . . . . .
H7 H 0.3385 1.1783 0.0258 0.051 Uiso 1 1 calc R U . . .
C13 C 0.49017(18) 0.6829(3) 0.17447(10) 0.0296(8) Uani 1 1 d . . . . .
H13 H 0.5209 0.6427 0.1682 0.036 Uiso 1 1 calc R U . . .
C14 C 0.48770(16) 0.7423(2) 0.11381(10) 0.0243(7) Uani 1 1 d . . . . .
C17 C 0.5556(2) 0.7161(3) -0.00035(12) 0.0405(10) Uani 1 1 d . . . . .
H17 H 0.5596 0.7205 -0.0250 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2859(2) 1.0993(3) 0.05458(13) 0.0464(12) Uani 1 1 d . . . . .
H22 H 0.2500 1.1205 0.0434 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1916(2) 0.7086(3) 0.11780(17) 0.0579(15) Uani 1 1 d . . . . .
H24 H 0.1622 0.6622 0.1143 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5924(2) 0.6576(3) 0.05616(11) 0.0344(9) Uani 1 1 d . . . . .
H28 H 0.6211 0.6240 0.0702 0.041 Uiso 1 1 calc R U . . .
C34 C 0.32549(16) 1.1125(3) 0.20913(10) 0.0259(8) Uani 1 1 d . . . . .
C36 C 0.54507(18) 0.6993(2) 0.07150(10) 0.0269(8) Uani 1 1 d . . . . .
C39 C 0.23989(19) 0.8240(3) 0.15434(13) 0.0374(10) Uani 1 1 d . . . . .
H39 H 0.2434 0.8567 0.1761 0.045 Uiso 1 1 calc R U . . .
C40 C 0.40199(18) 0.8013(3) 0.19298(10) 0.0305(8) Uani 1 1 d . . . . .
H40 H 0.3719 0.8417 0.2000 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1388(2) 1.1959(3) 0.25702(15) 0.0510(13) Uani 1 1 d . . . . .
H43 H 0.1535 1.2310 0.2768 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2282(2) 0.7290(3) 0.09121(15) 0.0514(13) Uani 1 1 d . . . . .
H45 H 0.2239 0.6967 0.0694 0.062 Uiso 1 1 calc R U . . .
C47 C 0.35257(16) 1.0509(2) 0.18606(10) 0.0248(7) Uani 1 1 d . . . . .
C48 C 0.50388(18) 0.7510(3) 0.05056(10) 0.0284(8) Uani 1 1 d . . . . .
C50 C 0.5970(2) 0.6661(3) 0.02037(12) 0.0401(10) Uani 1 1 d . . . . .
H50 H 0.6288 0.6374 0.0096 0.048 Uiso 1 1 calc R U . . .
C53 C 0.44587(17) 1.1299(3) 0.20119(11) 0.0323(9) Uani 1 1 d . . . . .
H53 H 0.4868 1.1363 0.1981 0.039 Uiso 1 1 calc R U . . .
C58 C 0.17689(19) 1.1540(3) 0.23441(12) 0.0370(10) Uani 1 1 d . . . . .
C63 C 0.3908(2) 1.1013(3) 0.05967(10) 0.0342(9) Uani 1 1 d . . . . .
H63 H 0.4272 1.1249 0.0524 0.041 Uiso 1 1 calc R U . . .
C67 C 0.33751(17) 1.0011(2) 0.09731(10) 0.0270(8) Uani 1 1 d . . . . .
C72 C 0.2708(2) 0.7961(3) 0.09624(13) 0.0392(10) Uani 1 1 d . . . . .
H72 H 0.2963 0.8092 0.0780 0.047 Uiso 1 1 calc R U . . .
C73 C 0.41408(17) 1.0616(3) 0.18282(10) 0.0283(8) Uani 1 1 d . . . . .
H73 H 0.4338 1.0212 0.1678 0.034 Uiso 1 1 calc R U . . .
C77 C 0.39048(19) 1.0347(3) 0.08610(10) 0.0302(8) Uani 1 1 d . . . . .
H77 H 0.4267 1.0121 0.0966 0.036 Uiso 1 1 calc R U . . .
C78 C 0.09362(19) 1.0883(4) 0.19935(15) 0.0503(13) Uani 1 1 d . . . . .
H78 H 0.0784 1.0509 0.1803 0.060 Uiso 1 1 calc R U . . .
C84 C 0.2849(2) 1.0346(3) 0.08145(12) 0.0395(10) Uani 1 1 d . . . . .
H84 H 0.2483 1.0130 0.0891 0.047 Uiso 1 1 calc R U . . .
C85 C 0.41897(18) 1.1888(3) 0.22401(12) 0.0348(9) Uani 1 1 d . . . . .
H85 H 0.4412 1.2349 0.2367 0.042 Uiso 1 1 calc R U . . .
C86 C 0.0789(2) 1.1849(4) 0.24978(18) 0.0629(16) Uani 1 1 d . . . . .
H86 H 0.0522 1.2135 0.2648 0.076 Uiso 1 1 calc R U . . .
C89 C 0.35947(17) 1.1798(3) 0.22808(11) 0.0316(8) Uani 1 1 d . . . . .
H89 H 0.3409 1.2196 0.2440 0.038 Uiso 1 1 calc R U . . .
C92 C 0.5088(2) 0.7597(3) 0.01442(10) 0.0339(9) Uani 1 1 d . . . . .
H92 H 0.4809 0.7945 0.0003 0.041 Uiso 1 1 calc R U . . .
C94 C 0.42621(19) 0.7388(3) 0.21701(10) 0.0322(9) Uani 1 1 d . . . . .
H94 H 0.4125 0.7366 0.2401 0.039 Uiso 1 1 calc R U . . .
C95 C 0.0567(2) 1.1333(4) 0.22128(18) 0.0615(16) Uani 1 1 d . . . . .
H95 H 0.0152 1.1287 0.2167 0.074 Uiso 1 1 calc R U . . .
C101 C 0.1975(2) 0.7548(3) 0.14922(16) 0.0533(13) Uani 1 1 d . . . . .
H101 H 0.1727 0.7398 0.1676 0.064 Uiso 1 1 calc R U . . .
C102 C 0.26187(17) 1.1122(3) 0.21328(10) 0.0276(8) Uani 1 1 d . . . . .
C104 C 0.27684(18) 0.8451(3) 0.12784(11) 0.0323(9) Uani 1 1 d . . . . .
C105 C 0.15441(18) 1.0997(3) 0.20615(13) 0.0385(10) Uani 1 1 d . . . . .
C110 C 0.47062(19) 0.6787(3) 0.20783(11) 0.0326(9) Uani 1 1 d . . . . .
H110 H 0.4871 0.6354 0.2245 0.039 Uiso 1 1 calc R U . . .
O15S O 0.0902(5) 0.9298(9) 0.4948(4) 0.228(5) Uiso 1 1 d . . . . .
C16S C 0.0622(8) 0.9218(12) 0.4598(5) 0.208(7) Uiso 1 1 d . . . . .
H16A H 0.0355 0.9745 0.4542 0.249 Uiso 1 1 calc R U . . .
H16B H 0.0916 0.9173 0.4417 0.249 Uiso 1 1 calc R U . . .
C17S C 0.0303(8) 0.8370(13) 0.4628(5) 0.226(7) Uiso 1 1 d . . . . .
H17A H 0.0498 0.7866 0.4503 0.271 Uiso 1 1 calc R U . . .
H17B H -0.0104 0.8440 0.4522 0.271 Uiso 1 1 calc R U . . .
C18S C 0.0290(9) 0.8150(13) 0.5002(6) 0.238(8) Uiso 1 1 d . . . . .
H18A H -0.0116 0.8236 0.5076 0.286 Uiso 1 1 calc R U . . .
H18B H 0.0395 0.7490 0.5038 0.286 Uiso 1 1 calc R U . . .
C19S C 0.0662(8) 0.8676(13) 0.5210(5) 0.225(7) Uiso 1 1 d . . . . .
H19A H 0.0975 0.8297 0.5332 0.269 Uiso 1 1 calc R U . . .
H19B H 0.0449 0.9024 0.5387 0.269 Uiso 1 1 calc R U . . .
O20S O -0.1514(5) 0.7704(8) 0.4108(3) 0.238(5) Uiso 1 1 d D . . . .
C21S C -0.1459(7) 0.8076(9) 0.3719(4) 0.196(6) Uiso 1 1 d D . . . .
H21A H -0.1834 0.8079 0.3573 0.235 Uiso 1 1 calc R U . . .
H21B H -0.1139 0.7785 0.3593 0.235 Uiso 1 1 calc R U . . .
C22S C -0.1286(6) 0.9059(8) 0.3898(3) 0.154(4) Uiso 1 1 d D . . . .
H22A H -0.0877 0.9193 0.3838 0.185 Uiso 1 1 calc R U . . .
H22B H -0.1539 0.9528 0.3774 0.185 Uiso 1 1 calc R U . . .
C23S C -0.1314(9) 0.9254(11) 0.4294(4) 0.250(8) Uiso 1 1 d D . . . .
H23A H -0.1612 0.9734 0.4336 0.300 Uiso 1 1 calc R U . . .
H23B H -0.0926 0.9465 0.4397 0.300 Uiso 1 1 calc R U . . .
C24S C -0.1498(9) 0.8254(12) 0.4464(4) 0.255(9) Uiso 1 1 d D . . . .
H24A H -0.1196 0.8017 0.4640 0.305 Uiso 1 1 calc R U . . .
H24B H -0.1887 0.8275 0.4568 0.305 Uiso 1 1 calc R U . . .
C25S C 0.1705(4) 0.2089(7) 0.3890(3) 0.110(3) Uiso 1 1 d . . . . .
H25A H 0.1597 0.1756 0.3668 0.132 Uiso 1 1 calc R U . . .
H25B H 0.1921 0.2663 0.3837 0.132 Uiso 1 1 calc R U . . .
C26S C 0.2042(5) 0.1514(8) 0.4136(3) 0.138(4) Uiso 1 1 d . . . . .
H26A H 0.1866 0.0888 0.4141 0.166 Uiso 1 1 calc R U . . .
H26B H 0.2451 0.1454 0.4063 0.166 Uiso 1 1 calc R U . . .
C27S C 0.2044(6) 0.1925(9) 0.4477(4) 0.174(5) Uiso 1 1 d . . . . .
H27A H 0.2331 0.2439 0.4504 0.209 Uiso 1 1 calc R U . . .
H27B H 0.2127 0.1466 0.4667 0.209 Uiso 1 1 calc R U . . .
C28S C 0.1335(7) 0.2314(11) 0.4470(4) 0.192(6) Uiso 1 1 d . . . . .
H28A H 0.1082 0.1898 0.4602 0.230 Uiso 1 1 calc R U . . .
H28B H 0.1312 0.2949 0.4565 0.230 Uiso 1 1 calc R U . . .
O29S O 0.1178(7) 0.2289(11) 0.4092(4) 0.286(6) Uiso 1 1 d . . . . .
O30S O 0.0105(4) 0.5178(6) 0.1537(2) 0.152(3) Uiso 1 1 d . . . . .
C31S C 0.0296(5) 0.5241(8) 0.1908(3) 0.139(4) Uiso 1 1 d . . . . .
H31A H 0.0510 0.4674 0.1986 0.167 Uiso 1 1 calc R U . . .
H31B H -0.0044 0.5329 0.2054 0.167 Uiso 1 1 calc R U . . .
C32S C 0.0685(5) 0.6045(8) 0.1931(3) 0.141(4) Uiso 1 1 d . . . . .
H32A H 0.0713 0.6308 0.2172 0.169 Uiso 1 1 calc R U . . .
H32B H 0.1084 0.5892 0.1859 0.169 Uiso 1 1 calc R U . . .
C33S C 0.0381(5) 0.6663(8) 0.1683(3) 0.142(4) Uiso 1 1 d . . . . .
H33A H 0.0663 0.7102 0.1585 0.170 Uiso 1 1 calc R U . . .
H33B H 0.0080 0.7023 0.1802 0.170 Uiso 1 1 calc R U . . .
C34S C 0.0099(6) 0.6103(9) 0.1398(4) 0.166(5) Uiso 1 1 d . . . . .
H34A H -0.0310 0.6314 0.1340 0.199 Uiso 1 1 calc R U . . .
H34B H 0.0323 0.6138 0.1183 0.199 Uiso 1 1 calc R U . . .
C1S C 0.6707(2) 0.8572(3) 0.36551(12) 0.0402(10) Uani 1 1 d . . . . .
C2S C 0.6300(2) 0.8969(4) 0.34119(12) 0.0442(11) Uani 1 1 d . . . . .
H2S H 0.6093 0.8582 0.3244 0.053 Uiso 1 1 calc R U . . .
C3S C 0.6188(2) 0.9888(4) 0.34061(14) 0.0530(13) Uani 1 1 d . . . . .
H3S H 0.5901 1.0130 0.3238 0.064 Uiso 1 1 calc R U . . .
C4S C 0.6486(2) 1.0484(4) 0.36421(14) 0.0548(13) Uani 1 1 d . . . . .
H4S H 0.6412 1.1131 0.3635 0.066 Uiso 1 1 calc R U . . .
C5S C 0.6894(2) 1.0110(3) 0.38869(13) 0.0461(11) Uani 1 1 d . . . . .
H5S H 0.7099 1.0507 0.4051 0.055 Uiso 1 1 calc R U . . .
C6S C 0.70083(19) 0.9176(3) 0.38972(11) 0.0376(10) Uani 1 1 d . . . . .
H6S H 0.7291 0.8935 0.4068 0.045 Uiso 1 1 calc R U . . .
C7S C 0.6819(3) 0.7564(4) 0.36638(16) 0.0608(15) Uani 1 1 d . . . . .
H7SA H 0.7152 0.7420 0.3521 0.091 Uiso 1 1 calc R U . . .
H7SB H 0.6467 0.7235 0.3569 0.091 Uiso 1 1 calc R U . . .
H7SC H 0.6912 0.7367 0.3908 0.091 Uiso 1 1 calc R U . . .
C8S C -0.0072(4) 0.4866(6) 0.4412(2) 0.086(2) Uiso 1 1 d . . . . .
C9S C -0.0164(4) 0.3959(7) 0.4316(2) 0.108(3) Uiso 1 1 d . . . . .
H9S H 0.0134 0.3515 0.4374 0.130 Uiso 1 1 calc R U . . .
C10S C -0.0681(4) 0.3679(7) 0.4137(2) 0.101(3) Uiso 1 1 d . . . . .
H10S H -0.0743 0.3045 0.4079 0.122 Uiso 1 1 calc R U . . .
C11S C -0.1093(4) 0.4310(6) 0.4046(2) 0.090(2) Uiso 1 1 d . . . . .
H11S H -0.1446 0.4124 0.3919 0.108 Uiso 1 1 calc R U . . .
C12S C -0.1014(4) 0.5182(7) 0.4131(2) 0.108(3) Uiso 1 1 d . . . . .
H12S H -0.1306 0.5627 0.4061 0.130 Uiso 1 1 calc R U . . .
C13S C -0.0485(4) 0.5467(7) 0.4329(2) 0.105(3) Uiso 1 1 d . . . . .
H13S H -0.0437 0.6094 0.4399 0.126 Uiso 1 1 calc R U . . .
C14S C 0.0501(5) 0.5150(8) 0.4606(3) 0.145(4) Uiso 1 1 d . . . . .
H14A H 0.0616 0.4680 0.4783 0.218 Uiso 1 1 calc R U . . .
H14B H 0.0448 0.5746 0.4723 0.218 Uiso 1 1 calc R U . . .
H14C H 0.0809 0.5206 0.4438 0.218 Uiso 1 1 calc R U . . .


_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
Dy1 N1 2.438(3) . ?
Dy1 N2 2.575(3) . ?
Dy1 N3 2.427(3) . ?
Dy1 N4 2.623(3) . ?
Dy1 N5 2.420(3) . ?
Dy1 N6 2.467(3) . ?
Dy1 N7 2.621(3) . ?
Dy1 N8 2.599(3) . ?
S1 C38 1.758(4) . ?
S1 C93 1.722(5) . ?
S2 C16 1.725(4) . ?
S2 C18 1.747(3) . ?
S3 C55 1.751(4) . ?
S3 C108 1.728(4) . ?
S4 C3 1.722(4) . ?
S4 C52 1.736(4) . ?
P1 N1 1.609(3) . ?
P1 N3 1.603(3) . ?
P1 C27 1.816(4) . ?
P1 C51 1.813(4) . ?
P2 N5 1.605(3) . ?
P2 N6 1.601(3) . ?
P2 C15 1.823(4) . ?
P2 C69 1.816(4) . ?
N1 C65 1.381(4) . ?
N2 C38 1.311(5) . ?
N2 C59 1.404(5) . ?
N3 C75 1.390(4) . ?
N4 C11 1.399(4) . ?
N4 C18 1.319(4) . ?
N5 C21 1.390(4) . ?
N6 C114 1.392(4) . ?
N7 C10 1.396(5) . ?
N7 C55 1.320(4) . ?
N8 C1 1.402(4) . ?
N8 C52 1.325(4) . ?
C1 C3 1.396(5) . ?
C1 C42 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C82 1.386(7) . ?
C2 C103 1.383(6) . ?
C3 C32 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C33 1.387(7) . ?
C4 C60 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C25 1.387(5) . ?
C8 C75 1.409(5) . ?
C9 H9 0.9500 . ?
C9 C33 1.379(7) . ?
C9 C108 1.393(6) . ?
C10 C60 1.387(5) . ?
C10 C108 1.399(5) . ?
C11 C16 1.403(5) . ?
C11 C106 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C91 1.370(8) . ?
C12 C93 1.400(7) . ?
C15 C76 1.398(6) . ?
C15 C88 1.385(6) . ?
C16 C46 1.393(5) . ?
C18 C98 1.475(5) . ?
C19 H19 0.9500 . ?
C19 C23 1.374(6) . ?
C19 C71 1.378(6) . ?
C20 H20 0.9500 . ?
C20 C69 1.394(5) . ?
C20 C80 1.377(7) . ?
C21 C44 1.405(5) . ?
C21 C57 1.408(5) . ?
C23 H23 0.9500 . ?
C23 C57 1.411(5) . ?
C25 H25 0.9500 . ?
C25 C54 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C42 1.389(5) . ?
C26 C56 1.389(5) . ?
C27 C30 1.391(5) . ?
C27 C79 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C41 1.383(7) . ?
C29 C66 1.384(6) . ?
C30 H30 0.9500 . ?
C30 C90 1.389(6) . ?
C31 H31 0.9500 . ?
C31 C96 1.386(6) . ?
C31 C111 1.373(5) . ?
C32 H32 0.9500 . ?
C32 C56 1.382(5) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C74 1.385(6) . ?
C35 C91 1.374(8) . ?
C37 H37 0.9500 . ?
C37 C51 1.395(5) . ?
C37 C70 1.388(6) . ?
C38 C109 1.466(6) . ?
C41 H41 0.9500 . ?
C41 C80 1.380(7) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C71 1.383(5) . ?
C46 H46 0.9500 . ?
C46 C64 1.380(6) . ?
C49 H49 0.9500 . ?
C49 C97 1.371(10) . ?
C49 C99 1.369(10) . ?
C51 C103 1.397(5) . ?
C52 C100 1.471(5) . ?
C54 H54 0.9500 . ?
C54 C87 1.383(6) . ?
C55 C57 1.458(5) . ?
C56 H56 0.9500 . ?
C59 C74 1.397(6) . ?
C59 C93 1.395(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C100 1.406(5) . ?
C61 C107 1.368(6) . ?
C62 H62 0.9500 . ?
C62 C96 1.371(6) . ?
C62 C109 1.415(5) . ?
C64 H64 0.9500 . ?
C64 C81 1.403(5) . ?
C65 C109 1.425(5) . ?
C65 C111 1.401(5) . ?
C66 H66 0.9500 . ?
C66 C69 1.384(5) . ?
C68 H68 0.9500 . ?
C68 C113 1.375(6) . ?
C68 C114 1.411(5) . ?
C70 H70 0.9500 . ?
C70 C82 1.380(7) . ?
C71 H71 0.9500 . ?
C74 H74 0.9500 . ?
C75 C98 1.411(5) . ?
C76 H76 0.9500 . ?
C76 C97 1.390(7) . ?
C79 H79 0.9500 . ?
C79 C83 1.388(5) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C106 1.378(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C112 1.389(6) . ?
C87 H87 0.9500 . ?
C87 C98 1.406(5) . ?
C88 H88 0.9500 . ?
C88 C99 1.386(7) . ?
C90 H90 0.9500 . ?
C90 C112 1.364(6) . ?
C91 H91 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C99 H99 0.9500 . ?
C100 C114 1.412(5) . ?
C103 H103 0.9500 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C113 1.399(7) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
S5 C14 1.770(4) . ?
S5 C48 1.743(4) . ?
S6 C102 1.764(4) . ?
S6 C105 1.738(5) . ?
P3 N9 1.606(3) . ?
P3 N11 1.608(3) . ?
P3 C67 1.810(4) . ?
P3 C104 1.819(4) . ?
N9 C5 1.371(4) . ?
N10 C14 1.309(5) . ?
N10 C36 1.382(5) . ?
N11 C47 1.369(5) . ?
N12 C58 1.390(5) . ?
N12 C102 1.304(5) . ?
C5 C6 1.419(5) . ?
C5 C40 1.413(5) . ?
C6 C13 1.419(5) . ?
C6 C14 1.460(5) . ?
C7 H7 0.9500 . ?
C7 C22 1.372(7) . ?
C7 C63 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C110 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C50 1.391(7) . ?
C17 C92 1.386(6) . ?
C22 H22 0.9500 . ?
C22 C84 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C45 1.379(8) . ?
C24 C101 1.367(8) . ?
C28 H28 0.9500 . ?
C28 C36 1.392(6) . ?
C28 C50 1.374(6) . ?
C34 C47 1.416(5) . ?
C34 C89 1.411(5) . ?
C34 C102 1.465(5) . ?
C36 C48 1.407(5) . ?
C39 H39 0.9500 . ?
C39 C101 1.394(6) . ?
C39 C104 1.384(6) . ?
C40 H40 0.9500 . ?
C40 C94 1.375(5) . ?
C43 H43 0.9500 . ?
C43 C58 1.395(6) . ?
C43 C86 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C72 1.377(6) . ?
C47 C73 1.420(5) . ?
C48 C92 1.389(5) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C73 1.386(5) . ?
C53 C85 1.384(6) . ?
C58 C105 1.401(7) . ?
C63 H63 0.9500 . ?
C63 C77 1.391(5) . ?
C67 C77 1.390(6) . ?
C67 C84 1.394(5) . ?
C72 H72 0.9500 . ?
C72 C104 1.393(6) . ?
C73 H73 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C78 C95 1.382(8) . ?
C78 C105 1.401(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C89 1.378(6) . ?
C86 H86 0.9500 . ?
C86 C95 1.384(9) . ?
C89 H89 0.9500 . ?
C92 H92 0.9500 . ?
C94 H94 0.9500 . ?
C94 C110 1.393(6) . ?
C95 H95 0.9500 . ?
C101 H101 0.9500 . ?
C110 H110 0.9500 . ?
O15S C16S 1.445(16) . ?
O15S C19S 1.471(18) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C16S C17S 1.434(19) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.46(2) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C18S C19S 1.36(2) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
O20S C21S 1.583(13) . ?
O20S C24S 1.569(14) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C21S C22S 1.614(12) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.534(13) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.649(15) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C25S H25A 0.9900 . ?
C25S H25B 0.9900 . ?
C25S C26S 1.436(13) . ?
C25S O29S 1.490(16) . ?
C26S H26A 0.9900 . ?
C26S H26B 0.9900 . ?
C26S C27S 1.425(15) . ?
C27S H27A 0.9900 . ?
C27S H27B 0.9900 . ?
C27S C28S 1.706(17) . ?
C28S H28A 0.9900 . ?
C28S H28B 0.9900 . ?
C28S O29S 1.456(17) . ?
O30S C31S 1.452(12) . ?
O30S C34S 1.436(13) . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
C31S C32S 1.459(14) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C32S C33S 1.445(13) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C33S C34S 1.467(14) . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
C1S C2S 1.392(7) . ?
C1S C6S 1.413(6) . ?
C1S C7S 1.480(7) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.353(7) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.389(8) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.383(7) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.375(7) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.373(11) . ?
C8S C13S 1.304(11) . ?
C8S C14S 1.514(12) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.383(11) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.338(11) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.311(11) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.441(11) . ?
C13S H13S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N2 68.28(10) . . ?
N1 Dy1 N4 105.81(9) . . ?
N1 Dy1 N6 123.16(9) . . ?
N1 Dy1 N7 112.89(9) . . ?
N1 Dy1 N8 72.94(9) . . ?
N2 Dy1 N4 174.08(9) . . ?
N2 Dy1 N7 92.12(10) . . ?
N2 Dy1 N8 86.19(9) . . ?
N3 Dy1 N1 59.09(9) . . ?
N3 Dy1 N2 107.79(10) . . ?
N3 Dy1 N4 68.40(9) . . ?
N3 Dy1 N6 173.81(10) . . ?
N3 Dy1 N7 69.33(9) . . ?
N3 Dy1 N8 117.83(9) . . ?
N5 Dy1 N1 177.00(9) . . ?
N5 Dy1 N2 114.71(10) . . ?
N5 Dy1 N3 119.13(9) . . ?
N5 Dy1 N4 71.20(9) . . ?
N5 Dy1 N6 58.89(9) . . ?
N5 Dy1 N7 67.66(9) . . ?
N5 Dy1 N8 106.75(9) . . ?
N6 Dy1 N2 69.52(10) . . ?
N6 Dy1 N4 114.73(9) . . ?
N6 Dy1 N7 104.92(9) . . ?
N6 Dy1 N8 67.95(9) . . ?
N7 Dy1 N4 90.67(9) . . ?
N8 Dy1 N4 91.66(9) . . ?
N8 Dy1 N7 172.82(9) . . ?
C93 S1 C38 90.2(2) . . ?
C16 S2 C18 89.94(17) . . ?
C108 S3 C55 90.31(19) . . ?
C3 S4 C52 90.05(17) . . ?
N1 P1 C27 119.63(16) . . ?
N1 P1 C51 109.52(16) . . ?
N3 P1 N1 96.66(15) . . ?
N3 P1 C27 110.30(16) . . ?
N3 P1 C51 118.69(16) . . ?
C51 P1 C27 102.99(17) . . ?
N5 P2 C15 109.18(17) . . ?
N5 P2 C69 119.96(16) . . ?
N6 P2 N5 97.10(15) . . ?
N6 P2 C15 119.37(17) . . ?
N6 P2 C69 110.04(17) . . ?
C69 P2 C15 102.29(19) . . ?
P1 N1 Dy1 101.78(13) . . ?
C65 N1 Dy1 128.1(2) . . ?
C65 N1 P1 129.8(2) . . ?
C38 N2 Dy1 124.2(3) . . ?
C38 N2 C59 110.5(3) . . ?
C59 N2 Dy1 123.1(2) . . ?
P1 N3 Dy1 102.45(13) . . ?
C75 N3 Dy1 129.8(2) . . ?
C75 N3 P1 127.7(2) . . ?
C11 N4 Dy1 120.7(2) . . ?
C18 N4 Dy1 125.8(2) . . ?
C18 N4 C11 110.5(3) . . ?
P2 N5 Dy1 102.92(13) . . ?
C21 N5 Dy1 127.8(2) . . ?
C21 N5 P2 129.2(2) . . ?
P2 N6 Dy1 101.09(13) . . ?
C114 N6 Dy1 130.3(2) . . ?
C114 N6 P2 128.6(2) . . ?
C10 N7 Dy1 123.5(2) . . ?
C55 N7 Dy1 124.0(2) . . ?
C55 N7 C10 111.0(3) . . ?
C1 N8 Dy1 120.9(2) . . ?
C52 N8 Dy1 126.8(2) . . ?
C52 N8 C1 110.1(3) . . ?
C3 C1 N8 115.0(3) . . ?
C3 C1 C42 119.2(3) . . ?
C42 C1 N8 125.7(3) . . ?
C82 C2 H2 120.1 . . ?
C103 C2 H2 120.1 . . ?
C103 C2 C82 119.7(4) . . ?
C1 C3 S4 109.7(3) . . ?
C32 C3 S4 127.8(3) . . ?
C32 C3 C1 122.5(3) . . ?
C33 C4 H4 119.7 . . ?
C60 C4 H4 119.7 . . ?
C60 C4 C33 120.7(4) . . ?
C25 C8 H8 119.2 . . ?
C25 C8 C75 121.5(4) . . ?
C75 C8 H8 119.2 . . ?
C33 C9 H9 121.3 . . ?
C33 C9 C108 117.3(4) . . ?
C108 C9 H9 121.3 . . ?
N7 C10 C108 115.2(3) . . ?
C60 C10 N7 126.0(3) . . ?
C60 C10 C108 118.7(4) . . ?
N4 C11 C16 115.0(3) . . ?
C106 C11 N4 125.8(3) . . ?
C106 C11 C16 119.1(3) . . ?
C91 C12 H12 120.9 . . ?
C91 C12 C93 118.1(5) . . ?
C93 C12 H12 120.9 . . ?
C76 C15 P2 120.7(4) . . ?
C88 C15 P2 120.1(3) . . ?
C88 C15 C76 119.2(4) . . ?
C11 C16 S2 109.5(3) . . ?
C46 C16 S2 127.6(3) . . ?
C46 C16 C11 122.7(3) . . ?
N4 C18 S2 115.0(3) . . ?
N4 C18 C98 128.3(3) . . ?
C98 C18 S2 116.6(2) . . ?
C23 C19 H19 120.4 . . ?
C23 C19 C71 119.1(4) . . ?
C71 C19 H19 120.4 . . ?
C69 C20 H20 120.0 . . ?
C80 C20 H20 120.0 . . ?
C80 C20 C69 120.0(4) . . ?
N5 C21 C44 121.9(3) . . ?
N5 C21 C57 119.7(3) . . ?
C44 C21 C57 118.1(3) . . ?
C19 C23 H23 119.1 . . ?
C19 C23 C57 121.7(4) . . ?
C57 C23 H23 119.1 . . ?
C8 C25 H25 120.1 . . ?
C54 C25 C8 119.9(4) . . ?
C54 C25 H25 120.1 . . ?
C42 C26 H26 119.3 . . ?
C56 C26 H26 119.3 . . ?
C56 C26 C42 121.4(3) . . ?
C30 C27 P1 120.8(3) . . ?
C79 C27 P1 120.3(3) . . ?
C79 C27 C30 118.8(3) . . ?
C41 C29 H29 120.0 . . ?
C41 C29 C66 120.0(4) . . ?
C66 C29 H29 120.0 . . ?
C27 C30 H30 119.7 . . ?
C90 C30 C27 120.5(4) . . ?
C90 C30 H30 119.7 . . ?
C96 C31 H31 119.6 . . ?
C111 C31 H31 119.6 . . ?
C111 C31 C96 120.9(4) . . ?
C3 C32 H32 121.4 . . ?
C56 C32 C3 117.3(3) . . ?
C56 C32 H32 121.4 . . ?
C4 C33 H33 119.3 . . ?
C9 C33 C4 121.3(4) . . ?
C9 C33 H33 119.3 . . ?
C74 C35 H35 119.6 . . ?
C91 C35 H35 119.6 . . ?
C91 C35 C74 120.9(5) . . ?
C51 C37 H37 119.8 . . ?
C70 C37 H37 119.8 . . ?
C70 C37 C51 120.4(4) . . ?
N2 C38 S1 114.5(3) . . ?
N2 C38 C109 128.3(3) . . ?
C109 C38 S1 117.1(3) . . ?
C29 C41 H41 119.8 . . ?
C80 C41 C29 120.3(4) . . ?
C80 C41 H41 119.8 . . ?
C1 C42 H42 120.8 . . ?
C26 C42 C1 118.4(3) . . ?
C26 C42 H42 120.8 . . ?
C21 C44 H44 119.3 . . ?
C71 C44 C21 121.3(4) . . ?
C71 C44 H44 119.3 . . ?
C16 C46 H46 121.5 . . ?
C64 C46 C16 117.0(3) . . ?
C64 C46 H46 121.5 . . ?
C97 C49 H49 120.2 . . ?
C99 C49 H49 120.2 . . ?
C99 C49 C97 119.6(5) . . ?
C37 C51 P1 119.4(3) . . ?
C37 C51 C103 118.7(4) . . ?
C103 C51 P1 121.9(3) . . ?
N8 C52 S4 115.1(3) . . ?
N8 C52 C100 128.0(3) . . ?
C100 C52 S4 116.9(2) . . ?
C25 C54 H54 120.1 . . ?
C87 C54 C25 119.8(4) . . ?
C87 C54 H54 120.1 . . ?
N7 C55 S3 114.2(3) . . ?
N7 C55 C57 128.4(3) . . ?
C57 C55 S3 117.4(3) . . ?
C26 C56 H56 119.4 . . ?
C32 C56 C26 121.1(3) . . ?
C32 C56 H56 119.4 . . ?
C21 C57 C23 119.0(3) . . ?
C21 C57 C55 122.1(3) . . ?
C23 C57 C55 118.9(3) . . ?
C74 C59 N2 125.3(4) . . ?
C93 C59 N2 115.5(4) . . ?
C93 C59 C74 119.1(4) . . ?
C4 C60 C10 119.6(4) . . ?
C4 C60 H60 120.2 . . ?
C10 C60 H60 120.2 . . ?
C100 C61 H61 118.9 . . ?
C107 C61 H61 118.9 . . ?
C107 C61 C100 122.1(4) . . ?
C96 C62 H62 119.3 . . ?
C96 C62 C109 121.4(4) . . ?
C109 C62 H62 119.3 . . ?
C46 C64 H64 119.4 . . ?
C46 C64 C81 121.2(4) . . ?
C81 C64 H64 119.4 . . ?
N1 C65 C109 118.6(3) . . ?
N1 C65 C111 123.7(3) . . ?
C111 C65 C109 117.4(3) . . ?
C29 C66 H66 120.1 . . ?
C69 C66 C29 119.8(4) . . ?
C69 C66 H66 120.1 . . ?
C113 C68 H68 119.2 . . ?
C113 C68 C114 121.5(4) . . ?
C114 C68 H68 119.2 . . ?
C20 C69 P2 120.2(3) . . ?
C66 C69 P2 119.9(3) . . ?
C66 C69 C20 119.8(4) . . ?
C37 C70 H70 120.0 . . ?
C82 C70 C37 120.0(4) . . ?
C82 C70 H70 120.0 . . ?
C19 C71 C44 120.7(4) . . ?
C19 C71 H71 119.6 . . ?
C44 C71 H71 119.6 . . ?
C35 C74 C59 119.1(4) . . ?
C35 C74 H74 120.5 . . ?
C59 C74 H74 120.5 . . ?
N3 C75 C8 121.2(3) . . ?
N3 C75 C98 120.5(3) . . ?
C8 C75 C98 118.2(3) . . ?
C15 C76 H76 120.2 . . ?
C97 C76 C15 119.5(6) . . ?
C97 C76 H76 120.2 . . ?
C27 C79 H79 119.9 . . ?
C83 C79 C27 120.2(4) . . ?
C83 C79 H79 119.9 . . ?
C20 C80 C41 120.0(4) . . ?
C20 C80 H80 120.0 . . ?
C41 C80 H80 120.0 . . ?
C64 C81 H81 119.4 . . ?
C106 C81 C64 121.3(4) . . ?
C106 C81 H81 119.4 . . ?
C2 C82 H82 119.8 . . ?
C70 C82 C2 120.3(4) . . ?
C70 C82 H82 119.8 . . ?
C79 C83 H83 119.9 . . ?
C79 C83 C112 120.1(4) . . ?
C112 C83 H83 119.9 . . ?
C54 C87 H87 119.3 . . ?
C54 C87 C98 121.4(4) . . ?
C98 C87 H87 119.3 . . ?
C15 C88 H88 120.0 . . ?
C15 C88 C99 120.0(5) . . ?
C99 C88 H88 120.0 . . ?
C30 C90 H90 119.9 . . ?
C112 C90 C30 120.3(4) . . ?
C112 C90 H90 119.9 . . ?
C12 C91 C35 121.6(5) . . ?
C12 C91 H91 119.2 . . ?
C35 C91 H91 119.2 . . ?
C12 C93 S1 129.4(4) . . ?
C59 C93 S1 109.3(3) . . ?
C59 C93 C12 121.3(5) . . ?
C31 C96 H96 120.4 . . ?
C62 C96 C31 119.2(4) . . ?
C62 C96 H96 120.4 . . ?
C49 C97 C76 120.8(6) . . ?
C49 C97 H97 119.6 . . ?
C76 C97 H97 119.6 . . ?
C75 C98 C18 123.1(3) . . ?
C87 C98 C18 117.7(3) . . ?
C87 C98 C75 119.2(3) . . ?
C49 C99 C88 120.9(6) . . ?
C49 C99 H99 119.6 . . ?
C88 C99 H99 119.6 . . ?
C61 C100 C52 117.8(3) . . ?
C61 C100 C114 118.8(3) . . ?
C114 C100 C52 123.4(3) . . ?
C2 C103 C51 120.8(4) . . ?
C2 C103 H103 119.6 . . ?
C51 C103 H103 119.6 . . ?
C11 C106 H106 120.6 . . ?
C81 C106 C11 118.7(3) . . ?
C81 C106 H106 120.6 . . ?
C61 C107 H107 120.4 . . ?
C61 C107 C113 119.3(4) . . ?
C113 C107 H107 120.4 . . ?
C9 C108 S3 128.6(3) . . ?
C9 C108 C10 122.2(4) . . ?
C10 C108 S3 109.2(3) . . ?
C62 C109 C38 118.5(3) . . ?
C62 C109 C65 119.0(4) . . ?
C65 C109 C38 122.5(3) . . ?
C31 C111 C65 121.8(4) . . ?
C31 C111 H111 119.1 . . ?
C65 C111 H111 119.1 . . ?
C83 C112 H112 120.0 . . ?
C90 C112 C83 120.0(4) . . ?
C90 C112 H112 120.0 . . ?
C68 C113 C107 120.1(4) . . ?
C68 C113 H113 120.0 . . ?
C107 C113 H113 120.0 . . ?
N6 C114 C68 122.3(3) . . ?
N6 C114 C100 119.3(3) . . ?
C68 C114 C100 118.3(3) . . ?
C48 S5 C14 88.70(18) . . ?
C105 S6 C102 88.7(2) . . ?
N9 P3 N11 125.17(16) . . ?
N9 P3 C67 103.08(17) . . ?
N9 P3 C104 108.81(18) . . ?
N11 P3 C67 108.51(17) . . ?
N11 P3 C104 103.14(19) . . ?
C67 P3 C104 107.14(18) . . ?
C5 N9 P3 125.1(3) . . ?
C14 N10 C36 111.1(3) . . ?
C47 N11 P3 125.5(3) . . ?
C102 N12 C58 111.0(4) . . ?
N9 C5 C6 118.8(3) . . ?
N9 C5 C40 124.6(4) . . ?
C40 C5 C6 116.6(3) . . ?
C5 C6 C14 122.9(3) . . ?
C13 C6 C5 120.0(3) . . ?
C13 C6 C14 117.1(3) . . ?
C22 C7 H7 120.1 . . ?
C22 C7 C63 119.9(4) . . ?
C63 C7 H7 120.1 . . ?
C6 C13 H13 119.3 . . ?
C110 C13 C6 121.4(4) . . ?
C110 C13 H13 119.3 . . ?
N10 C14 S5 115.3(3) . . ?
N10 C14 C6 122.3(3) . . ?
C6 C14 S5 122.4(3) . . ?
C50 C17 H17 119.4 . . ?
C92 C17 H17 119.4 . . ?
C92 C17 C50 121.1(4) . . ?
C7 C22 H22 119.6 . . ?
C7 C22 C84 120.8(4) . . ?
C84 C22 H22 119.6 . . ?
C45 C24 H24 119.9 . . ?
C101 C24 H24 119.9 . . ?
C101 C24 C45 120.2(5) . . ?
C36 C28 H28 120.6 . . ?
C50 C28 H28 120.6 . . ?
C50 C28 C36 118.8(4) . . ?
C47 C34 C102 122.3(3) . . ?
C89 C34 C47 120.2(3) . . ?
C89 C34 C102 117.5(3) . . ?
N10 C36 C28 124.8(4) . . ?
N10 C36 C48 115.3(3) . . ?
C28 C36 C48 119.9(4) . . ?
C101 C39 H39 119.9 . . ?
C104 C39 H39 119.9 . . ?
C104 C39 C101 120.1(5) . . ?
C5 C40 H40 118.9 . . ?
C94 C40 C5 122.3(4) . . ?
C94 C40 H40 118.9 . . ?
C58 C43 H43 121.0 . . ?
C86 C43 H43 121.0 . . ?
C86 C43 C58 118.0(5) . . ?
C24 C45 H45 120.0 . . ?
C72 C45 C24 120.0(5) . . ?
C72 C45 H45 120.0 . . ?
N11 C47 C34 118.8(3) . . ?
N11 C47 C73 124.2(3) . . ?
C34 C47 C73 116.9(3) . . ?
C36 C48 S5 109.6(3) . . ?
C92 C48 S5 129.4(3) . . ?
C92 C48 C36 121.0(4) . . ?
C17 C50 H50 119.4 . . ?
C28 C50 C17 121.2(4) . . ?
C28 C50 H50 119.4 . . ?
C73 C53 H53 119.5 . . ?
C85 C53 H53 119.5 . . ?
C85 C53 C73 121.1(4) . . ?
N12 C58 C43 124.8(5) . . ?
N12 C58 C105 115.0(4) . . ?
C43 C58 C105 120.2(4) . . ?
C7 C63 H63 120.0 . . ?
C7 C63 C77 120.0(4) . . ?
C77 C63 H63 120.0 . . ?
C77 C67 P3 119.7(3) . . ?
C77 C67 C84 118.9(4) . . ?
C84 C67 P3 121.0(3) . . ?
C45 C72 H72 119.7 . . ?
C45 C72 C104 120.7(5) . . ?
C104 C72 H72 119.7 . . ?
C47 C73 H73 119.3 . . ?
C53 C73 C47 121.4(4) . . ?
C53 C73 H73 119.3 . . ?
C63 C77 H77 119.8 . . ?
C67 C77 C63 120.4(4) . . ?
C67 C77 H77 119.8 . . ?
C95 C78 H78 121.2 . . ?
C95 C78 C105 117.6(5) . . ?
C105 C78 H78 121.2 . . ?
C22 C84 C67 120.0(4) . . ?
C22 C84 H84 120.0 . . ?
C67 C84 H84 120.0 . . ?
C53 C85 H85 120.4 . . ?
C89 C85 C53 119.1(4) . . ?
C89 C85 H85 120.4 . . ?
C43 C86 H86 119.1 . . ?
C43 C86 C95 121.7(5) . . ?
C95 C86 H86 119.1 . . ?
C34 C89 H89 119.4 . . ?
C85 C89 C34 121.3(4) . . ?
C85 C89 H89 119.4 . . ?
C17 C92 C48 117.9(4) . . ?
C17 C92 H92 121.0 . . ?
C48 C92 H92 121.0 . . ?
C40 C94 H94 119.6 . . ?
C40 C94 C110 120.8(4) . . ?
C110 C94 H94 119.6 . . ?
C78 C95 C86 121.2(5) . . ?
C78 C95 H95 119.4 . . ?
C86 C95 H95 119.4 . . ?
C24 C101 C39 120.2(5) . . ?
C24 C101 H101 119.9 . . ?
C39 C101 H101 119.9 . . ?
N12 C102 S6 115.4(3) . . ?
N12 C102 C34 122.2(4) . . ?
C34 C102 S6 122.4(3) . . ?
C39 C104 P3 121.1(3) . . ?
C39 C104 C72 118.8(4) . . ?
C72 C104 P3 119.7(3) . . ?
C58 C105 S6 109.9(3) . . ?
C78 C105 S6 129.0(4) . . ?
C78 C105 C58 121.2(4) . . ?
C13 C110 C94 119.0(4) . . ?
C13 C110 H110 120.5 . . ?
C94 C110 H110 120.5 . . ?
C16S O15S C19S 114.4(14) . . ?
O15S C16S H16A 111.6 . . ?
O15S C16S H16B 111.6 . . ?
H16A C16S H16B 109.4 . . ?
C17S C16S O15S 101.1(15) . . ?
C17S C16S H16A 111.6 . . ?
C17S C16S H16B 111.6 . . ?
C16S C17S H17A 110.2 . . ?
C16S C17S H17B 110.2 . . ?
C16S C17S C18S 107.8(17) . . ?
H17A C17S H17B 108.5 . . ?
C18S C17S H17A 110.2 . . ?
C18S C17S H17B 110.2 . . ?
C17S C18S H18A 108.9 . . ?
C17S C18S H18B 108.9 . . ?
H18A C18S H18B 107.7 . . ?
C19S C18S C17S 113.4(19) . . ?
C19S C18S H18A 108.9 . . ?
C19S C18S H18B 108.9 . . ?
O15S C19S H19A 111.5 . . ?
O15S C19S H19B 111.5 . . ?
C18S C19S O15S 101.2(16) . . ?
C18S C19S H19A 111.5 . . ?
C18S C19S H19B 111.5 . . ?
H19A C19S H19B 109.4 . . ?
C24S O20S C21S 129.4(11) . . ?
O20S C21S H21A 114.3 . . ?
O20S C21S H21B 114.3 . . ?
O20S C21S C22S 86.4(8) . . ?
H21A C21S H21B 111.4 . . ?
C22S C21S H21A 114.3 . . ?
C22S C21S H21B 114.3 . . ?
C21S C22S H22A 106.5 . . ?
C21S C22S H22B 106.5 . . ?
H22A C22S H22B 106.5 . . ?
C23S C22S C21S 123.4(11) . . ?
C23S C22S H22A 106.5 . . ?
C23S C22S H22B 106.5 . . ?
C22S C23S H23A 110.8 . . ?
C22S C23S H23B 110.8 . . ?
C22S C23S C24S 104.5(11) . . ?
H23A C23S H23B 108.9 . . ?
C24S C23S H23A 110.8 . . ?
C24S C23S H23B 110.8 . . ?
O20S C24S C23S 95.6(11) . . ?
O20S C24S H24A 112.6 . . ?
O20S C24S H24B 112.6 . . ?
C23S C24S H24A 112.6 . . ?
C23S C24S H24B 112.6 . . ?
H24A C24S H24B 110.1 . . ?
H25A C25S H25B 109.4 . . ?
C26S C25S H25A 111.5 . . ?
C26S C25S H25B 111.5 . . ?
C26S C25S O29S 101.1(10) . . ?
O29S C25S H25A 111.5 . . ?
O29S C25S H25B 111.5 . . ?
C25S C26S H26A 110.0 . . ?
C25S C26S H26B 110.0 . . ?
H26A C26S H26B 108.3 . . ?
C27S C26S C25S 108.7(11) . . ?
C27S C26S H26A 110.0 . . ?
C27S C26S H26B 110.0 . . ?
C26S C27S H27A 111.8 . . ?
C26S C27S H27B 111.8 . . ?
C26S C27S C28S 99.9(11) . . ?
H27A C27S H27B 109.5 . . ?
C28S C27S H27A 111.8 . . ?
C28S C27S H27B 111.8 . . ?
C27S C28S H28A 111.7 . . ?
C27S C28S H28B 111.7 . . ?
H28A C28S H28B 109.4 . . ?
O29S C28S C27S 100.5(12) . . ?
O29S C28S H28A 111.7 . . ?
O29S C28S H28B 111.7 . . ?
C28S O29S C25S 110.8(13) . . ?
C34S O30S C31S 107.0(9) . . ?
O30S C31S H31A 110.8 . . ?
O30S C31S H31B 110.8 . . ?
O30S C31S C32S 104.7(10) . . ?
H31A C31S H31B 108.9 . . ?
C32S C31S H31A 110.8 . . ?
C32S C31S H31B 110.8 . . ?
C31S C32S H32A 111.6 . . ?
C31S C32S H32B 111.6 . . ?
H32A C32S H32B 109.4 . . ?
C33S C32S C31S 100.9(10) . . ?
C33S C32S H32A 111.6 . . ?
C33S C32S H32B 111.6 . . ?
C32S C33S H33A 110.1 . . ?
C32S C33S H33B 110.1 . . ?
C32S C33S C34S 108.0(11) . . ?
H33A C33S H33B 108.4 . . ?
C34S C33S H33A 110.1 . . ?
C34S C33S H33B 110.1 . . ?
O30S C34S C33S 104.5(11) . . ?
O30S C34S H34A 110.8 . . ?
O30S C34S H34B 110.9 . . ?
C33S C34S H34A 110.9 . . ?
C33S C34S H34B 110.8 . . ?
H34A C34S H34B 108.9 . . ?
C2S C1S C6S 117.0(4) . . ?
C2S C1S C7S 121.8(5) . . ?
C6S C1S C7S 121.2(5) . . ?
C1S C2S H2S 118.9 . . ?
C3S C2S C1S 122.2(5) . . ?
C3S C2S H2S 118.9 . . ?
C2S C3S H3S 119.5 . . ?
C2S C3S C4S 120.9(5) . . ?
C4S C3S H3S 119.5 . . ?
C3S C4S H4S 120.9 . . ?
C5S C4S C3S 118.2(5) . . ?
C5S C4S H4S 120.9 . . ?
C4S C5S H5S 119.3 . . ?
C6S C5S C4S 121.4(5) . . ?
C6S C5S H5S 119.3 . . ?
C1S C6S H6S 119.9 . . ?
C5S C6S C1S 120.2(4) . . ?
C5S C6S H6S 119.9 . . ?
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 C14S 120.0(8) . . ?
C13S C8S C9S 118.4(9) . . ?
C13S C8S C14S 121.6(9) . . ?
C8S C9S H9S 119.3 . . ?
C8S C9S C10S 121.4(9) . . ?
C10S C9S H9S 119.3 . . ?
C9S C10S H10S 120.4 . . ?
C11S C10S C9S 119.3(9) . . ?
C11S C10S H10S 120.4 . . ?
C10S C11S H11S 119.7 . . ?
C12S C11S C10S 120.5(9) . . ?
C12S C11S H11S 119.7 . . ?
C11S C12S H12S 120.0 . . ?
C11S C12S C13S 120.1(9) . . ?
C13S C12S H12S 120.0 . . ?
C8S C13S C12S 120.2(9) . . ?
C8S C13S H13S 119.9 . . ?
C12S C13S H13S 119.9 . . ?
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_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
Dy1 N1 C65 C109 44.7(4) . . . . ?
Dy1 N1 C65 C111 -129.6(3) . . . . ?
Dy1 N2 C38 S1 164.72(17) . . . . ?
Dy1 N2 C38 C109 -14.1(6) . . . . ?
Dy1 N2 C59 C74 13.0(6) . . . . ?
Dy1 N2 C59 C93 -164.4(3) . . . . ?
Dy1 N3 C75 C8 -127.8(3) . . . . ?
Dy1 N3 C75 C98 48.1(4) . . . . ?
Dy1 N4 C11 C16 -161.9(2) . . . . ?
Dy1 N4 C11 C106 14.3(4) . . . . ?
Dy1 N4 C18 S2 162.76(15) . . . . ?
Dy1 N4 C18 C98 -14.7(5) . . . . ?
Dy1 N5 C21 C44 -125.8(3) . . . . ?
Dy1 N5 C21 C57 48.4(4) . . . . ?
Dy1 N6 C114 C68 -130.5(3) . . . . ?
Dy1 N6 C114 C100 44.9(5) . . . . ?
Dy1 N7 C10 C60 11.1(5) . . . . ?
Dy1 N7 C10 C108 -169.0(3) . . . . ?
Dy1 N7 C55 S3 168.46(15) . . . . ?
Dy1 N7 C55 C57 -11.6(5) . . . . ?
Dy1 N8 C1 C3 -164.5(2) . . . . ?
Dy1 N8 C1 C42 14.3(4) . . . . ?
Dy1 N8 C52 S4 165.43(15) . . . . ?
Dy1 N8 C52 C100 -12.5(5) . . . . ?
S1 C38 C109 C62 -22.8(5) . . . . ?
S1 C38 C109 C65 156.0(3) . . . . ?
S2 C16 C46 C64 174.7(3) . . . . ?
S2 C18 C98 C75 167.3(3) . . . . ?
S2 C18 C98 C87 -13.2(4) . . . . ?
S3 C55 C57 C21 155.0(3) . . . . ?
S3 C55 C57 C23 -22.7(4) . . . . ?
S4 C3 C32 C56 177.7(3) . . . . ?
S4 C52 C100 C61 -16.4(5) . . . . ?
S4 C52 C100 C114 161.4(3) . . . . ?
P1 N1 C65 C109 -142.8(3) . . . . ?
P1 N1 C65 C111 42.9(5) . . . . ?
P1 N3 C75 C8 54.7(5) . . . . ?
P1 N3 C75 C98 -129.4(3) . . . . ?
P1 C27 C30 C90 -174.1(3) . . . . ?
P1 C27 C79 C83 174.9(3) . . . . ?
P1 C51 C103 C2 -177.5(4) . . . . ?
P2 N5 C21 C44 50.1(5) . . . . ?
P2 N5 C21 C57 -135.7(3) . . . . ?
P2 N6 C114 C68 49.9(5) . . . . ?
P2 N6 C114 C100 -134.6(3) . . . . ?
P2 C15 C76 C97 -177.5(4) . . . . ?
P2 C15 C88 C99 177.4(4) . . . . ?
N1 P1 N3 Dy1 0.69(16) . . . . ?
N1 P1 N3 C75 178.8(3) . . . . ?
N1 P1 C27 C30 85.4(4) . . . . ?
N1 P1 C27 C79 -90.7(3) . . . . ?
N1 P1 C51 C37 10.4(4) . . . . ?
N1 P1 C51 C103 -170.7(3) . . . . ?
N1 C65 C109 C38 11.0(5) . . . . ?
N1 C65 C109 C62 -170.2(3) . . . . ?
N1 C65 C111 C31 170.2(4) . . . . ?
N2 C38 C109 C62 156.1(4) . . . . ?
N2 C38 C109 C65 -25.1(6) . . . . ?
N2 C59 C74 C35 -176.9(4) . . . . ?
N2 C59 C93 S1 -0.1(5) . . . . ?
N2 C59 C93 C12 177.5(5) . . . . ?
N3 P1 N1 Dy1 -0.69(16) . . . . ?
N3 P1 N1 C65 -174.7(3) . . . . ?
N3 P1 C27 C30 -164.0(3) . . . . ?
N3 P1 C27 C79 20.0(3) . . . . ?
N3 P1 C51 C37 -99.1(3) . . . . ?
N3 P1 C51 C103 79.8(4) . . . . ?
N3 C75 C98 C18 1.0(5) . . . . ?
N3 C75 C98 C87 -178.5(3) . . . . ?
N4 C11 C16 S2 -1.7(4) . . . . ?
N4 C11 C16 C46 174.0(3) . . . . ?
N4 C11 C106 C81 -173.3(3) . . . . ?
N4 C18 C98 C75 -15.2(6) . . . . ?
N4 C18 C98 C87 164.3(3) . . . . ?
N5 P2 N6 Dy1 0.80(16) . . . . ?
N5 P2 N6 C114 -179.5(3) . . . . ?
N5 P2 C15 C76 -165.0(3) . . . . ?
N5 P2 C15 C88 14.7(4) . . . . ?
N5 P2 C69 C20 76.7(4) . . . . ?
N5 P2 C69 C66 -102.8(3) . . . . ?
N5 C21 C44 C71 173.7(3) . . . . ?
N5 C21 C57 C23 -173.8(3) . . . . ?
N5 C21 C57 C55 8.4(5) . . . . ?
N6 P2 N5 Dy1 -0.82(16) . . . . ?
N6 P2 N5 C21 -177.5(3) . . . . ?
N6 P2 C15 C76 84.8(4) . . . . ?
N6 P2 C15 C88 -95.5(4) . . . . ?
N6 P2 C69 C20 -172.1(3) . . . . ?
N6 P2 C69 C66 8.5(4) . . . . ?
N7 C10 C60 C4 179.6(4) . . . . ?
N7 C10 C108 S3 1.7(4) . . . . ?
N7 C10 C108 C9 -178.3(4) . . . . ?
N7 C55 C57 C21 -24.9(6) . . . . ?
N7 C55 C57 C23 157.3(4) . . . . ?
N8 C1 C3 S4 -1.8(4) . . . . ?
N8 C1 C3 C32 175.1(3) . . . . ?
N8 C1 C42 C26 -175.4(3) . . . . ?
N8 C52 C100 C61 161.5(4) . . . . ?
N8 C52 C100 C114 -20.7(6) . . . . ?
C1 N8 C52 S4 2.4(4) . . . . ?
C1 N8 C52 C100 -175.5(3) . . . . ?
C1 C3 C32 C56 1.4(6) . . . . ?
C3 S4 C52 N8 -2.9(3) . . . . ?
C3 S4 C52 C100 175.2(3) . . . . ?
C3 C1 C42 C26 3.4(5) . . . . ?
C3 C32 C56 C26 1.3(6) . . . . ?
C8 C25 C54 C87 -1.9(6) . . . . ?
C8 C75 C98 C18 177.0(3) . . . . ?
C8 C75 C98 C87 -2.4(5) . . . . ?
C10 N7 C55 S3 1.9(4) . . . . ?
C10 N7 C55 C57 -178.2(3) . . . . ?
C11 N4 C18 S2 2.5(4) . . . . ?
C11 N4 C18 C98 -175.0(3) . . . . ?
C11 C16 C46 C64 -0.1(6) . . . . ?
C15 P2 N5 Dy1 -125.33(16) . . . . ?
C15 P2 N5 C21 58.0(4) . . . . ?
C15 P2 N6 Dy1 117.55(18) . . . . ?
C15 P2 N6 C114 -62.8(4) . . . . ?
C15 P2 C69 C20 -44.2(4) . . . . ?
C15 P2 C69 C66 136.3(3) . . . . ?
C15 C76 C97 C49 -0.7(8) . . . . ?
C15 C88 C99 C49 1.0(9) . . . . ?
C16 S2 C18 N4 -3.0(3) . . . . ?
C16 S2 C18 C98 174.8(3) . . . . ?
C16 C11 C106 C81 2.8(5) . . . . ?
C16 C46 C64 C81 2.5(6) . . . . ?
C18 S2 C16 C11 2.5(3) . . . . ?
C18 S2 C16 C46 -172.9(4) . . . . ?
C18 N4 C11 C16 -0.5(4) . . . . ?
C18 N4 C11 C106 175.8(3) . . . . ?
C19 C23 C57 C21 -0.6(6) . . . . ?
C19 C23 C57 C55 177.3(3) . . . . ?
C21 C44 C71 C19 0.4(6) . . . . ?
C23 C19 C71 C44 -0.4(6) . . . . ?
C25 C8 C75 N3 178.0(3) . . . . ?
C25 C8 C75 C98 2.0(5) . . . . ?
C25 C54 C87 C98 1.4(6) . . . . ?
C27 P1 N1 Dy1 117.23(16) . . . . ?
C27 P1 N1 C65 -56.8(4) . . . . ?
C27 P1 N3 Dy1 -124.33(15) . . . . ?
C27 P1 N3 C75 53.7(4) . . . . ?
C27 P1 C51 C37 138.8(3) . . . . ?
C27 P1 C51 C103 -42.3(4) . . . . ?
C27 C30 C90 C112 -1.1(7) . . . . ?
C27 C79 C83 C112 -0.3(6) . . . . ?
C29 C41 C80 C20 2.1(8) . . . . ?
C29 C66 C69 P2 179.8(3) . . . . ?
C29 C66 C69 C20 0.4(6) . . . . ?
C30 C27 C79 C83 -1.2(5) . . . . ?
C30 C90 C112 C83 -0.5(7) . . . . ?
C33 C4 C60 C10 -1.0(7) . . . . ?
C33 C9 C108 S3 178.4(4) . . . . ?
C33 C9 C108 C10 -1.7(7) . . . . ?
C37 C51 C103 C2 1.4(6) . . . . ?
C37 C70 C82 C2 -0.2(8) . . . . ?
C38 S1 C93 C12 -176.8(6) . . . . ?
C38 S1 C93 C59 0.6(4) . . . . ?
C38 N2 C59 C74 176.8(4) . . . . ?
C38 N2 C59 C93 -0.6(5) . . . . ?
C41 C29 C66 C69 -0.8(6) . . . . ?
C42 C1 C3 S4 179.3(3) . . . . ?
C42 C1 C3 C32 -3.8(5) . . . . ?
C42 C26 C56 C32 -1.6(6) . . . . ?
C44 C21 C57 C23 0.6(5) . . . . ?
C44 C21 C57 C55 -177.2(3) . . . . ?
C46 C64 C81 C106 -2.3(6) . . . . ?
C51 P1 N1 Dy1 -124.34(15) . . . . ?
C51 P1 N1 C65 61.6(4) . . . . ?
C51 P1 N3 Dy1 117.27(17) . . . . ?
C51 P1 N3 C75 -64.7(4) . . . . ?
C51 P1 C27 C30 -36.4(4) . . . . ?
C51 P1 C27 C79 147.6(3) . . . . ?
C51 C37 C70 C82 0.3(7) . . . . ?
C52 S4 C3 C1 2.5(3) . . . . ?
C52 S4 C3 C32 -174.2(4) . . . . ?
C52 N8 C1 C3 -0.3(4) . . . . ?
C52 N8 C1 C42 178.5(3) . . . . ?
C52 C100 C114 N6 6.1(5) . . . . ?
C52 C100 C114 C68 -178.3(4) . . . . ?
C54 C87 C98 C18 -178.7(4) . . . . ?
C54 C87 C98 C75 0.8(6) . . . . ?
C55 S3 C108 C9 179.4(4) . . . . ?
C55 S3 C108 C10 -0.5(3) . . . . ?
C55 N7 C10 C60 177.7(4) . . . . ?
C55 N7 C10 C108 -2.3(4) . . . . ?
C56 C26 C42 C1 -0.8(6) . . . . ?
C57 C21 C44 C71 -0.5(5) . . . . ?
C59 N2 C38 S1 1.1(4) . . . . ?
C59 N2 C38 C109 -177.7(4) . . . . ?
C60 C4 C33 C9 1.1(8) . . . . ?
C60 C10 C108 S3 -178.4(3) . . . . ?
C60 C10 C108 C9 1.7(6) . . . . ?
C61 C100 C114 N6 -176.1(4) . . . . ?
C61 C100 C114 C68 -0.5(6) . . . . ?
C61 C107 C113 C68 0.2(8) . . . . ?
C64 C81 C106 C11 -0.5(6) . . . . ?
C66 C29 C41 C80 -0.5(7) . . . . ?
C69 P2 N5 Dy1 117.23(17) . . . . ?
C69 P2 N5 C21 -59.5(4) . . . . ?
C69 P2 N6 Dy1 -124.73(15) . . . . ?
C69 P2 N6 C114 54.9(4) . . . . ?
C69 P2 C15 C76 -36.9(4) . . . . ?
C69 P2 C15 C88 142.8(4) . . . . ?
C69 C20 C80 C41 -2.5(8) . . . . ?
C70 C37 C51 P1 178.0(3) . . . . ?
C70 C37 C51 C103 -0.9(6) . . . . ?
C71 C19 C23 C57 0.5(6) . . . . ?
C74 C35 C91 C12 -0.1(10) . . . . ?
C74 C59 C93 S1 -177.7(3) . . . . ?
C74 C59 C93 C12 -0.1(8) . . . . ?
C75 C8 C25 C54 0.2(6) . . . . ?
C76 C15 C88 C99 -2.9(7) . . . . ?
C79 C27 C30 C90 2.0(6) . . . . ?
C79 C83 C112 C90 1.2(6) . . . . ?
C80 C20 C69 P2 -178.2(4) . . . . ?
C80 C20 C69 C66 1.3(7) . . . . ?
C82 C2 C103 C51 -1.3(7) . . . . ?
C88 C15 C76 C97 2.7(7) . . . . ?
C91 C12 C93 S1 176.7(5) . . . . ?
C91 C12 C93 C59 -0.4(9) . . . . ?
C91 C35 C74 C59 -0.4(8) . . . . ?
C93 S1 C38 N2 -1.1(3) . . . . ?
C93 S1 C38 C109 178.0(3) . . . . ?
C93 C12 C91 C35 0.5(10) . . . . ?
C93 C59 C74 C35 0.5(7) . . . . ?
C96 C31 C111 C65 0.8(6) . . . . ?
C96 C62 C109 C38 177.4(4) . . . . ?
C96 C62 C109 C65 -1.5(6) . . . . ?
C97 C49 C99 C88 1.1(10) . . . . ?
C99 C49 C97 C76 -1.2(10) . . . . ?
C100 C61 C107 C113 -0.2(8) . . . . ?
C103 C2 C82 C70 0.7(8) . . . . ?
C106 C11 C16 S2 -178.2(3) . . . . ?
C106 C11 C16 C46 -2.6(5) . . . . ?
C107 C61 C100 C52 178.2(4) . . . . ?
C107 C61 C100 C114 0.3(7) . . . . ?
C108 S3 C55 N7 -0.8(3) . . . . ?
C108 S3 C55 C57 179.2(3) . . . . ?
C108 C9 C33 C4 0.3(8) . . . . ?
C108 C10 C60 C4 -0.3(6) . . . . ?
C109 C62 C96 C31 -2.0(6) . . . . ?
C109 C65 C111 C31 -4.2(5) . . . . ?
C111 C31 C96 C62 2.4(6) . . . . ?
C111 C65 C109 C38 -174.3(3) . . . . ?
C111 C65 C109 C62 4.5(5) . . . . ?
C113 C68 C114 N6 176.0(4) . . . . ?
C113 C68 C114 C100 0.5(6) . . . . ?
C114 C68 C113 C107 -0.4(8) . . . . ?
S5 C48 C92 C17 178.8(3) . . . . ?
P3 N9 C5 C6 163.5(3) . . . . ?
P3 N9 C5 C40 -18.6(5) . . . . ?
P3 N11 C47 C34 165.2(3) . . . . ?
P3 N11 C47 C73 -15.2(5) . . . . ?
P3 C67 C77 C63 -172.2(3) . . . . ?
P3 C67 C84 C22 173.6(4) . . . . ?
N9 P3 N11 C47 50.0(4) . . . . ?
N9 P3 C67 C77 -32.2(3) . . . . ?
N9 P3 C67 C84 155.2(3) . . . . ?
N9 P3 C104 C39 113.1(3) . . . . ?
N9 P3 C104 C72 -59.9(4) . . . . ?
N9 C5 C6 C13 177.8(3) . . . . ?
N9 C5 C6 C14 -3.9(5) . . . . ?
N9 C5 C40 C94 -178.3(4) . . . . ?
N10 C36 C48 S5 2.1(4) . . . . ?
N10 C36 C48 C92 -178.6(3) . . . . ?
N11 P3 N9 C5 52.0(4) . . . . ?
N11 P3 C67 C77 102.3(3) . . . . ?
N11 P3 C67 C84 -70.2(4) . . . . ?
N11 P3 C104 C39 -21.7(4) . . . . ?
N11 P3 C104 C72 165.3(3) . . . . ?
N11 C47 C73 C53 179.8(3) . . . . ?
N12 C58 C105 S6 1.6(5) . . . . ?
N12 C58 C105 C78 -179.5(4) . . . . ?
C5 C6 C13 C110 1.0(6) . . . . ?
C5 C6 C14 S5 -11.9(5) . . . . ?
C5 C6 C14 N10 170.8(3) . . . . ?
C5 C40 C94 C110 0.4(6) . . . . ?
C6 C5 C40 C94 -0.4(6) . . . . ?
C6 C13 C110 C94 -1.0(6) . . . . ?
C7 C22 C84 C67 -1.8(7) . . . . ?
C7 C63 C77 C67 -1.2(6) . . . . ?
C13 C6 C14 S5 166.4(3) . . . . ?
C13 C6 C14 N10 -10.9(5) . . . . ?
C14 S5 C48 C36 -1.6(3) . . . . ?
C14 S5 C48 C92 179.3(4) . . . . ?
C14 N10 C36 C28 178.2(4) . . . . ?
C14 N10 C36 C48 -1.6(4) . . . . ?
C14 C6 C13 C110 -177.4(4) . . . . ?
C22 C7 C63 C77 0.4(6) . . . . ?
C24 C45 C72 C104 -1.1(7) . . . . ?
C28 C36 C48 S5 -177.7(3) . . . . ?
C28 C36 C48 C92 1.5(6) . . . . ?
C34 C47 C73 C53 -0.6(5) . . . . ?
C36 N10 C14 S5 0.3(4) . . . . ?
C36 N10 C14 C6 177.8(3) . . . . ?
C36 C28 C50 C17 0.8(6) . . . . ?
C36 C48 C92 C17 -0.2(6) . . . . ?
C40 C5 C6 C13 -0.3(5) . . . . ?
C40 C5 C6 C14 178.0(3) . . . . ?
C40 C94 C110 C13 0.3(6) . . . . ?
C43 C58 C105 S6 -177.1(4) . . . . ?
C43 C58 C105 C78 1.8(7) . . . . ?
C43 C86 C95 C78 1.8(9) . . . . ?
C45 C24 C101 C39 1.1(8) . . . . ?
C45 C72 C104 P3 174.3(3) . . . . ?
C45 C72 C104 C39 1.1(6) . . . . ?
C47 C34 C89 C85 1.7(6) . . . . ?
C47 C34 C102 S6 -12.8(5) . . . . ?
C47 C34 C102 N12 170.5(3) . . . . ?
C48 S5 C14 N10 0.8(3) . . . . ?
C48 S5 C14 C6 -176.8(3) . . . . ?
C50 C17 C92 C48 -0.8(6) . . . . ?
C50 C28 C36 N10 178.4(4) . . . . ?
C50 C28 C36 C48 -1.8(6) . . . . ?
C53 C85 C89 C34 -0.8(6) . . . . ?
C58 N12 C102 S6 -1.8(4) . . . . ?
C58 N12 C102 C34 175.1(3) . . . . ?
C58 C43 C86 C95 0.7(8) . . . . ?
C63 C7 C22 C84 1.2(7) . . . . ?
C67 P3 N9 C5 176.2(3) . . . . ?
C67 P3 N11 C47 -71.8(3) . . . . ?
C67 P3 C104 C39 -136.1(3) . . . . ?
C67 P3 C104 C72 50.9(4) . . . . ?
C73 C53 C85 C89 -0.8(6) . . . . ?
C77 C67 C84 C22 1.0(6) . . . . ?
C84 C67 C77 C63 0.5(6) . . . . ?
C85 C53 C73 C47 1.5(6) . . . . ?
C86 C43 C58 N12 179.0(4) . . . . ?
C86 C43 C58 C105 -2.4(7) . . . . ?
C89 C34 C47 N11 178.7(3) . . . . ?
C89 C34 C47 C73 -1.0(5) . . . . ?
C89 C34 C102 S6 164.6(3) . . . . ?
C89 C34 C102 N12 -12.1(5) . . . . ?
C92 C17 C50 C28 0.6(7) . . . . ?
C95 C78 C105 S6 179.3(4) . . . . ?
C95 C78 C105 C58 0.7(7) . . . . ?
C101 C24 C45 C72 0.0(7) . . . . ?
C101 C39 C104 P3 -173.1(3) . . . . ?
C101 C39 C104 C72 0.0(6) . . . . ?
C102 S6 C105 C58 -2.1(3) . . . . ?
C102 S6 C105 C78 179.1(4) . . . . ?
C102 N12 C58 C43 178.8(4) . . . . ?
C102 N12 C58 C105 0.1(5) . . . . ?
C102 C34 C47 N11 -3.9(5) . . . . ?
C102 C34 C47 C73 176.4(3) . . . . ?
C102 C34 C89 C85 -175.8(4) . . . . ?
C104 P3 N9 C5 -70.3(3) . . . . ?
C104 P3 N11 C47 174.7(3) . . . . ?
C104 P3 C67 C77 -146.9(3) . . . . ?
C104 P3 C67 C84 40.5(4) . . . . ?
C104 C39 C101 C24 -1.1(7) . . . . ?
C105 S6 C102 N12 2.3(3) . . . . ?
C105 S6 C102 C34 -174.6(3) . . . . ?
C105 C78 C95 C86 -2.5(8) . . . . ?
O15S C16S C17S C18S 14(2) . . . . ?
C16S O15S C19S C18S 7(2) . . . . ?
C16S C17S C18S C19S -12(3) . . . . ?
C17S C18S C19S O15S 3(2) . . . . ?
C19S O15S C16S C17S -14(2) . . . . ?
O20S C21S C22S C23S -6.9(17) . . . . ?
C21S O20S C24S C23S -8(2) . . . . ?
C21S C22S C23S C24S 4(2) . . . . ?
C22S C23S C24S O20S 1.6(18) . . . . ?
C24S O20S C21S C22S 9.0(19) . . . . ?
C25S C26S C27S C28S 39.2(13) . . . . ?
C26S C25S O29S C28S 31.5(16) . . . . ?
C26S C27S C28S O29S -17.6(15) . . . . ?
C27S C28S O29S C25S -8.4(16) . . . . ?
O29S C25S C26S C27S -45.4(14) . . . . ?
O30S C31S C32S C33S 38.2(12) . . . . ?
C31S O30S C34S C33S 8.8(13) . . . . ?
C31S C32S C33S C34S -33.4(14) . . . . ?
C32S C33S C34S O30S 15.8(14) . . . . ?
C34S O30S C31S C32S -30.0(12) . . . . ?
C1S C2S C3S C4S 1.1(8) . . . . ?
C2S C1S C6S C5S 0.1(6) . . . . ?
C2S C3S C4S C5S -1.0(8) . . . . ?
C3S C4S C5S C6S 0.5(7) . . . . ?
C4S C5S C6S C1S -0.1(7) . . . . ?
C6S C1S C2S C3S -0.6(7) . . . . ?
C7S C1S C2S C3S 178.9(5) . . . . ?
C7S C1S C6S C5S -179.4(4) . . . . ?
C8S C9S C10S C11S 2.0(14) . . . . ?
C9S C8S C13S C12S -1.9(13) . . . . ?
C9S C10S C11S C12S -1.2(14) . . . . ?
C10S C11S C12S C13S -1.1(14) . . . . ?
C11S C12S C13S C8S 2.8(14) . . . . ?
C13S C8S C9S C10S -0.4(14) . . . . ?
C14S C8S C9S C10S -179.6(9) . . . . ?
C14S C8S C13S C12S 177.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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_sdk-y
_database_code_depnum_ccdc_archive 'CCDC 2312448'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H52 N8 P2 S4 Y, C38 H26 N4 P S2, 1.229(C7 H8), 0.369(C6 H14)'
_chemical_formula_sum            'C124.81 H92.99 N12 P3 S6 Y'
_chemical_formula_weight         2134.96
_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 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.0929(19)
_cell_length_b                   14.6218(18)
_cell_length_c                   38.215(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.667(3)
_cell_angle_gamma                90
_cell_volume                     10633(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2317
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.6473.
The λ/2 correction factor is Not present.
;
_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       plate
_exptl_crystal_F_000             4423
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.810
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6757
_reflns_number_total             11109
_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       '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  (Sheldrick, 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         11109
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+43.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_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
 C15S-C16S = C16S-C17S = C17S-C18S = C18S-C19S = C19S-C20S
 1.54 with sigma of 0.02
 C15S-C17S = C17S-C19S = C16S-C18S = C18S-C20S
 2.54 with sigma of 0.04
 Y1-N3 \\sim Y1-N3A
 with sigma of 0.02
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 S1-C60 \\sim S1A-C60A
 with sigma of 0.02
 N3-C4 \\sim N3A-C4A
 with sigma of 0.02
 N3-C52 \\sim N3A-C52A
 with sigma of 0.02
 C4-C20 \\sim C4A-C20
 with sigma of 0.02
 C37-C52 \\sim C37A-C52A
 with sigma of 0.02
 C37-C98 \\sim C37A-C98A
 with sigma of 0.02
 C51-C60 \\sim C51A-C60A
 with sigma of 0.02
 C52-C60 \\sim C52A-C60A
 with sigma of 0.02
 C98-C104 \\sim C98A-C115
 with sigma of 0.02
 Y1-C4 \\sim Y1-C4A
 with sigma of 0.04
 Y1-C52 \\sim Y1-C52A
 with sigma of 0.04
 S1-N3 \\sim S1A-N3A
 with sigma of 0.04
 S1-C20 \\sim S1A-C20
 with sigma of 0.04
 S1-C51 \\sim S1A-C51A
 with sigma of 0.04
 S1-C52 \\sim S1A-C52A
 with sigma of 0.04
 N3-C20 \\sim N3A-C20
 with sigma of 0.04
 N3-C37 \\sim N3A-C37A
 with sigma of 0.04
 C51-C104 \\sim C51A-C115
 with sigma of 0.02
 N3-C60 \\sim N3A-C60A
 with sigma of 0.04
 C4-C52 \\sim C4A-C52A
 with sigma of 0.04
 C4-C60 \\sim C4A-C60A
 with sigma of 0.04
 C37-C60 \\sim C37A-C60A
 with sigma of 0.04
 C37-C104 \\sim C37A-C115
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 C51-C98 \\sim C51A-C98A
 with sigma of 0.04
 C52-C98 \\sim C52A-C98A
 with sigma of 0.04
 C60-C104 \\sim C60A-C115
 with sigma of 0.04
 C4A-C20 \\sim C4-C20
 with sigma of 0.02
3. Restrained planarity
 S1, N3, C4, C37, C51, C52, C60, C98, C104
 with sigma of 0.1
 S1A, N3A, C4A, C37A, C51A, C52A, C60A, C98A, C115
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C14S) = Uiso(C8S) = Uiso(C9S) = Uiso(C13S) = Uiso(C10S) = Uiso(C12S) =
Uiso(C11S)
Uanis(N3) = Uanis(N3A)
Uanis(C4A) = Uanis(C4)
Uanis(C37) = Uanis(C37A)
Uiso(C15S) = Uiso(C16S) = Uiso(C17S) = Uiso(C18S) = Uiso(C19S) = Uiso(C20S)
5. Rigid body (RIGU) restrains
 S1, N3, C4, C37, C51, C52, C60, C98, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, N3A, C4A, C37A, C51A, C52A, C60A, C98A, C115
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S1A)=Sof(N3A)=Sof(C4A)=Sof(C37A)=Sof(H37A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(C60A)=Sof(C98A)=Sof(H98A)=Sof(C115)=Sof(H115)=1-FVAR(1)
 Sof(S1)=Sof(N3)=Sof(C4)=Sof(C37)=Sof(H37)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C60)=
 Sof(C98)=Sof(H98)=Sof(C104)=Sof(H104)=FVAR(1)
 Sof(C14S)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C8S)=Sof(C9S)=Sof(H9S)=Sof(C10S)=
 Sof(H10S)=Sof(C11S)=Sof(H11S)=Sof(C12S)=Sof(H12S)=Sof(C13S)=Sof(H13S)=FVAR(2)
 Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16S)=Sof(H16A)=Sof(H16B)=
 Sof(C17S)=Sof(H17A)=Sof(H17B)=Sof(C18S)=Sof(H18A)=Sof(H18B)=Sof(C19S)=
 Sof(H19A)=Sof(H19B)=Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
 Fixed Uiso: C15S(0.1) C16S(0.1) C17S(0.1) C18S(0.1) C19S(0.1) C20S(0.1)
7.a Free rotating group:
 C14S(C8S,C9S,C10S,C11S,C12S,C13S)
7.b Secondary CH2 refined with riding coordinates:
 C16S(H16A,H16B), C17S(H17A,H17B), C18S(H18A,H18B), C19S(H19A,H19B)
7.c Me refined with riding coordinates:
 C15S(H15A,H15B,H15C), C20S(H20A,H20B,H20C)
7.d 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), C37A(H37A),
 C39(H39), C42(H42), C43(H43), C44(H44), C47(H47), C49(H49), C51(H51),
 C51A(H51A), 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), C98A(H98A), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C106(H106), C107(H107), C108(H108), C113(H113), C115(H115), 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)
7.e Fitted hexagon refined as free rotating group:
 C1S(C6S,C5S,C4S,C3S,C2S)
7.f Idealised Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC)
7.g Idealised Me refined as rotating group:
 C14S(H14A,H14B,H14C)
;
_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
Y1 Y 0.76232(5) 0.69985(6) 0.37994(2) 0.0249(3) Uani 1 1 d D . . . .
S1 S 0.9404(3) 0.9555(4) 0.3757(3) 0.060(3) Uani 0.707(18) 1 d D U P A 1
S1A S 0.9388(6) 0.9618(7) 0.3996(6) 0.046(5) Uani 0.293(18) 1 d D U P A 2
S2 S 0.55697(12) 0.47445(16) 0.37104(6) 0.0317(6) Uani 1 1 d . . . . .
S3 S 0.75575(14) 0.92223(16) 0.27661(7) 0.0384(7) Uani 1 1 d . . . . .
S4 S 0.80203(14) 0.46163(17) 0.47763(7) 0.0426(7) Uani 1 1 d . . . . .
P1 P 0.67044(12) 0.81793(15) 0.42930(6) 0.0245(6) Uani 1 1 d . . . . .
P2 P 0.85383(13) 0.56644(16) 0.33652(7) 0.0305(7) Uani 1 1 d . . . . .
N1 N 0.7206(3) 0.8477(4) 0.39896(17) 0.0220(18) Uani 1 1 d . . . . .
N2 N 0.6831(3) 0.7101(5) 0.42664(17) 0.0235(18) Uani 1 1 d . . . . .
N3 N 0.8646(5) 0.8157(6) 0.3913(5) 0.033(3) Uani 0.707(18) 1 d D U P A 1
N3A N 0.8623(11) 0.8160(12) 0.3973(12) 0.033(3) Uani 0.293(18) 1 d D U P A 2
N4 N 0.6490(3) 0.6038(4) 0.36589(19) 0.0219(18) Uani 1 1 d . . . . .
N5 N 0.8522(4) 0.6757(5) 0.33884(19) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.7925(4) 0.5472(5) 0.36212(18) 0.0276(19) Uani 1 1 d . . . . .
N7 N 0.7387(4) 0.7983(5) 0.32428(19) 0.0299(19) Uani 1 1 d . . . . .
N8 N 0.8029(4) 0.5944(5) 0.43288(19) 0.0295(19) Uani 1 1 d . . . . .
C1 C 0.6764(5) 0.9976(6) 0.3787(2) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.6319 0.9847 0.3869 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7304(4) 0.9341(6) 0.3850(2) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.8594(6) 0.9016(8) 0.3812(4) 0.040(4) Uani 0.707(18) 1 d D U P A 1
C4A C 0.8573(9) 0.9044(13) 0.3907(10) 0.040(4) Uani 0.293(18) 1 d D U P A 2
C6 C 1.0503(6) 0.4526(8) 0.3462(3) 0.064(4) Uani 1 1 d . . . . .
H6 H 1.0882 0.4452 0.3318 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5910(4) 0.4973(6) 0.4471(3) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.5676 0.4479 0.4350 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7059(5) 0.3226(6) 0.3564(3) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.6876 0.2813 0.3388 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8488(5) 0.5923(7) 0.5274(3) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.8508 0.5491 0.5461 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5776(5) 0.8425(6) 0.4238(2) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.6116(5) 0.8185(6) 0.3308(2) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.6100 0.7684 0.3466 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6987(5) 0.3026(6) 0.3918(3) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.6762 0.2482 0.3985 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7974(5) 0.9567(6) 0.3750(2) 0.028(2) Uani 1 1 d D . . . .
C21 C 0.8629(6) 0.7470(7) 0.5072(3) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.8741 0.8090 0.5125 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9053(6) 0.8787(8) 0.2899(3) 0.071(4) Uani 1 1 d . . . . .
H23 H 0.8857 0.9348 0.2812 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5311(5) 0.7797(6) 0.4062(2) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.5481 0.7223 0.3989 0.036 Uiso 1 1 calc R U . . .
C25 C 1.0563(6) 0.4229(7) 0.3800(3) 0.058(3) Uani 1 1 d . . . . .
H25 H 1.0987 0.3949 0.3893 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6743(5) 0.8408(6) 0.3159(2) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.7591(4) 0.4455(6) 0.4074(3) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.5642(5) 0.4509(6) 0.2988(3) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.5309 0.4026 0.2979 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6736(5) 0.9110(6) 0.2913(2) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.4792(5) 0.9460(7) 0.4279(3) 0.039(3) Uani 1 1 d . . . . .
H35 H 0.4614 1.0029 0.4353 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6201(5) 0.5675(6) 0.4279(2) 0.025(2) Uani 1 1 d . . . . .
C37 C 0.9601(7) 0.7022(9) 0.4057(5) 0.038(5) Uani 0.707(18) 1 d D U P A 1
H37 H 0.9285 0.6551 0.4111 0.046 Uiso 0.707(18) 1 calc R U P A 1
C37A C 0.9547(15) 0.7034(17) 0.4201(11) 0.038(5) Uani 0.293(18) 1 d D U P A 2
H37A H 0.9224 0.6540 0.4199 0.046 Uiso 0.293(18) 1 calc R U P A 2
C38 C 0.7660(4) 0.4643(6) 0.3710(2) 0.025(2) Uani 1 1 d . . . . .
C39 C 0.9393(5) 0.4747(6) 0.3876(3) 0.036(3) Uani 1 1 d . . . . .
H39 H 0.9016 0.4819 0.4021 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6531(4) 0.6411(6) 0.4455(2) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.5544(5) 0.9436(6) 0.2986(2) 0.035(3) Uani 1 1 d . . . . .
H42 H 0.5137 0.9801 0.2934 0.042 Uiso 1 1 calc R U . . .
C43 C 0.8534(6) 0.4389(7) 0.2820(3) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.8680 0.3958 0.2997 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5519(5) 0.8710(6) 0.3221(2) 0.035(3) Uani 1 1 d . . . . .
H44 H 0.5093 0.8574 0.3322 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7423(7) 0.9663(8) 0.5317(3) 0.064(4) Uani 1 1 d . . . . .
H47 H 0.7570 0.9976 0.5528 0.077 Uiso 1 1 calc R U . . .
C49 C 0.7800(6) 0.9761(7) 0.5029(3) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.8208 1.0135 0.5041 0.068 Uiso 1 1 calc R U . . .
C51 C 1.0557(7) 0.8388(11) 0.3897(6) 0.081(8) Uani 0.707(18) 1 d D U P A 1
H51 H 1.0881 0.8849 0.3842 0.097 Uiso 0.707(18) 1 calc R U P A 1
C51A C 1.0498(12) 0.8471(18) 0.4249(10) 0.049(7) Uani 0.293(18) 1 d D U P A 2
H51A H 1.0816 0.8970 0.4277 0.058 Uiso 0.293(18) 1 calc R U P A 2
C52 C 0.9353(6) 0.7881(9) 0.3958(6) 0.040(6) Uani 0.707(18) 1 d D U P A 1
C52A C 0.9306(11) 0.7894(15) 0.4102(11) 0.036(13) Uani 0.293(18) 1 d D U P A 2
C53 C 0.6981(5) 0.8769(6) 0.4698(2) 0.029(2) Uani 1 1 d . . . . .
C54 C 0.6137(4) 0.5576(6) 0.3891(2) 0.024(2) Uani 1 1 d . . . . .
C55 C 0.7495(6) 1.0977(6) 0.3491(2) 0.037(3) Uani 1 1 d . . . . .
H55 H 0.7560 1.1514 0.3358 0.044 Uiso 1 1 calc R U . . .
C57 C 0.6315(4) 0.5696(6) 0.3324(2) 0.023(2) Uani 1 1 d . . . . .
C58 C 0.8931(5) 0.7363(7) 0.3212(3) 0.042(3) Uani 1 1 d . . . . .
C60 C 0.9834(7) 0.8559(9) 0.3882(6) 0.058(6) Uani 0.707(18) 1 d D U P A 1
C60A C 0.9794(11) 0.8609(14) 0.4126(10) 0.044(11) Uani 0.293(18) 1 d D U P A 2
C61 C 0.6852(5) 1.0782(6) 0.3612(2) 0.033(2) Uani 1 1 d . . . . .
H61 H 0.6473 1.1200 0.3574 0.040 Uiso 1 1 calc R U . . .
C62 C 0.8206(5) 0.4734(9) 0.2215(3) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.8127 0.4541 0.1977 0.062 Uiso 1 1 calc R U . . .
C64 C 0.7881(5) 0.8364(6) 0.3051(3) 0.032(3) Uani 1 1 d . . . . .
C66 C 0.8276(5) 0.5660(7) 0.4932(2) 0.035(3) Uani 1 1 d . . . . .
C67 C 0.9320(5) 0.5058(6) 0.3528(3) 0.036(3) Uani 1 1 d . . . . .
C68 C 0.4353(5) 0.8835(8) 0.4100(3) 0.043(3) Uani 1 1 d . . . . .
H68 H 0.3870 0.8979 0.4050 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4606(5) 0.8014(7) 0.3996(2) 0.035(3) Uani 1 1 d . . . . .
H69 H 0.4296 0.7588 0.3876 0.042 Uiso 1 1 calc R U . . .
C70 C 0.7256(4) 0.3649(6) 0.4166(3) 0.033(3) Uani 1 1 d . . . . .
H70 H 0.7211 0.3525 0.4407 0.039 Uiso 1 1 calc R U . . .
C74 C 0.7580(5) 0.9308(6) 0.4720(3) 0.040(3) Uani 1 1 d . . . . .
H74 H 0.7844 0.9368 0.4521 0.048 Uiso 1 1 calc R U . . .
C75 C 0.8215(5) 0.5912(7) 0.2649(3) 0.039(3) Uani 1 1 d . . . . .
H75 H 0.8142 0.6534 0.2708 0.047 Uiso 1 1 calc R U . . .
C77 C 0.8429(5) 0.7217(6) 0.4731(3) 0.040(3) Uani 1 1 d . . . . .
H77 H 0.8407 0.7658 0.4548 0.048 Uiso 1 1 calc R U . . .
C78 C 0.5958(5) 0.4985(6) 0.4834(3) 0.036(3) Uani 1 1 d . . . . .
H78 H 0.5750 0.4512 0.4961 0.043 Uiso 1 1 calc R U . . .
C80 C 0.9645(6) 0.7223(7) 0.3187(3) 0.067(4) Uani 1 1 d . . . . .
H80 H 0.9859 0.6694 0.3293 0.080 Uiso 1 1 calc R U . . .
C81 C 0.8430(5) 0.5294(7) 0.2908(2) 0.036(3) Uani 1 1 d . . . . .
C83 C 0.7870(5) 0.5074(6) 0.4351(2) 0.028(2) Uani 1 1 d . . . . .
C84 C 0.9888(6) 0.4932(7) 0.3330(3) 0.050(3) Uani 1 1 d . . . . .
H84 H 0.9852 0.5135 0.3093 0.060 Uiso 1 1 calc R U . . .
C85 C 0.6618(4) 0.5982(6) 0.3015(2) 0.027(2) Uani 1 1 d . . . . .
H85 H 0.6937 0.6482 0.3020 0.033 Uiso 1 1 calc R U . . .
C87 C 0.6437(5) 0.5514(6) 0.2709(3) 0.034(3) Uani 1 1 d . . . . .
H87 H 0.6639 0.5696 0.2501 0.041 Uiso 1 1 calc R U . . .
C88 C 1.0013(6) 0.4333(7) 0.4010(3) 0.048(3) Uani 1 1 d . . . . .
H88 H 1.0059 0.4121 0.4246 0.058 Uiso 1 1 calc R U . . .
C89 C 0.8104(5) 0.5629(8) 0.2302(3) 0.047(3) Uani 1 1 d . . . . .
H89 H 0.7956 0.6059 0.2125 0.056 Uiso 1 1 calc R U . . .
C91 C 0.8259(4) 0.6302(6) 0.4658(2) 0.027(2) Uani 1 1 d . . . . .
C92 C 0.9749(6) 0.8607(8) 0.2868(4) 0.103(6) Uani 1 1 d . . . . .
H92 H 1.0023 0.9022 0.2745 0.124 Uiso 1 1 calc R U . . .
C93 C 0.5968(5) 0.4782(7) 0.2693(3) 0.039(3) Uani 1 1 d . . . . .
H93 H 0.5870 0.4465 0.2477 0.047 Uiso 1 1 calc R U . . .
C94 C 0.6836(6) 0.9120(8) 0.5305(3) 0.051(3) Uani 1 1 d . . . . .
H94 H 0.6592 0.9039 0.5510 0.061 Uiso 1 1 calc R U . . .
C95 C 0.6145(5) 0.9632(6) 0.2827(2) 0.034(3) Uani 1 1 d . . . . .
H95 H 0.6154 1.0115 0.2662 0.041 Uiso 1 1 calc R U . . .
C96 C 0.8668(6) 0.6826(8) 0.5337(3) 0.055(3) Uani 1 1 d . . . . .
H96 H 0.8823 0.7009 0.5569 0.066 Uiso 1 1 calc R U . . .
C98 C 1.0307(7) 0.6862(10) 0.4074(6) 0.065(7) Uani 0.707(18) 1 d D U P A 1
H98 H 1.0477 0.6273 0.4143 0.078 Uiso 0.707(18) 1 calc R U P A 1
C98A C 1.0241(15) 0.6879(19) 0.4304(10) 0.051(12) Uani 0.293(18) 1 d D U P A 2
H98A H 1.0397 0.6275 0.4359 0.061 Uiso 0.293(18) 1 calc R U P A 2
C100 C 0.8426(6) 0.4110(8) 0.2474(3) 0.056(3) Uani 1 1 d . . . . .
H100 H 0.8503 0.3489 0.2413 0.067 Uiso 1 1 calc R U . . .
C101 C 0.6315(5) 0.5700(6) 0.5013(2) 0.032(2) Uani 1 1 d . . . . .
H101 H 0.6368 0.5709 0.5262 0.039 Uiso 1 1 calc R U . . .
C102 C 1.0054(6) 0.7820(8) 0.3015(4) 0.096(5) Uani 1 1 d . . . . .
H102 H 1.0538 0.7696 0.2996 0.115 Uiso 1 1 calc R U . . .
C103 C 0.6598(5) 0.8691(6) 0.4997(3) 0.040(3) Uani 1 1 d . . . . .
H103 H 0.6176 0.8343 0.4987 0.047 Uiso 1 1 calc R U . . .
C104 C 1.0781(8) 0.7523(11) 0.3996(7) 0.103(10) Uani 0.707(18) 1 d D U P A 1
H104 H 1.1268 0.7382 0.4010 0.123 Uiso 0.707(18) 1 calc R U P A 1
C106 C 0.6589(4) 0.6387(6) 0.4823(2) 0.027(2) Uani 1 1 d . . . . .
H106 H 0.6829 0.6873 0.4947 0.032 Uiso 1 1 calc R U . . .
C107 C 0.7387(4) 0.4004(6) 0.3470(2) 0.030(2) Uani 1 1 d . . . . .
H107 H 0.7431 0.4113 0.3228 0.036 Uiso 1 1 calc R U . . .
C108 C 0.5493(5) 0.9243(6) 0.4348(2) 0.032(2) Uani 1 1 d . . . . .
H108 H 0.5793 0.9667 0.4475 0.038 Uiso 1 1 calc R U . . .
C110 C 0.5825(5) 0.4974(6) 0.3295(2) 0.027(2) Uani 1 1 d . . . . .
C113 C 0.8032(5) 1.0390(6) 0.3566(2) 0.038(3) Uani 1 1 d . . . . .
H113 H 0.8478 1.0544 0.3489 0.046 Uiso 1 1 calc R U . . .
C114 C 0.8626(5) 0.8163(7) 0.3057(3) 0.042(3) Uani 1 1 d . . . . .
C115 C 1.0715(15) 0.7590(19) 0.4327(11) 0.056(12) Uani 0.293(18) 1 d D U P A 2
H115 H 1.1195 0.7473 0.4398 0.068 Uiso 0.293(18) 1 calc R U P A 2
S5 S 0.55573(12) -0.18535(16) 0.08330(6) 0.0299(6) Uani 1 1 d . . . . .
S6 S 0.83328(12) 0.07698(16) 0.21914(6) 0.0322(6) Uani 1 1 d . . . . .
P3 P 0.68580(12) -0.05121(16) 0.15131(6) 0.0270(6) Uani 1 1 d . . . . .
N9 N 0.6133(3) -0.1061(5) 0.14404(17) 0.0237(18) Uani 1 1 d . . . . .
N10 N 0.7081(4) 0.0110(5) 0.18511(17) 0.0250(18) Uani 1 1 d . . . . .
N11 N 0.4635(4) -0.2967(5) 0.10581(19) 0.0280(19) Uani 1 1 d . . . . .
N12 N 0.7871(4) 0.1797(5) 0.26822(19) 0.0268(19) Uani 1 1 d . . . . .
C2 C 0.3953(5) -0.3386(6) 0.0134(3) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.3598 -0.3713 -0.0003 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6654(5) 0.0776(6) 0.1973(2) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.7558(4) -0.1353(6) 0.1505(2) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.5399(5) -0.2356(6) 0.1540(2) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.5887(4) -0.1700(6) 0.1668(2) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.8578(5) 0.1688(6) 0.2765(2) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.4426(5) -0.2844(6) -0.0030(3) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.4397 -0.2824 -0.0279 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5147(5) -0.2435(6) 0.1169(2) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.3999(5) -0.3450(6) 0.0498(3) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.3676 -0.3815 0.0612 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6888(5) 0.0178(6) 0.1115(2) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.6937(5) 0.1380(6) 0.2237(2) 0.029(2) Uani 1 1 d . . . . .
C29 C 0.8949(5) 0.2046(6) 0.3060(2) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.8718 0.2420 0.3219 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4532(5) -0.2966(6) 0.0692(2) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.6934(6) 0.1349(7) 0.0554(3) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.6946 0.1753 0.0359 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4981(5) -0.2402(6) 0.0525(2) 0.027(2) Uani 1 1 d . . . . .
C41 C 0.7539(6) 0.1064(7) 0.0724(3) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.7975 0.1253 0.0645 0.055 Uiso 1 1 calc R U . . .
C45 C 1.0003(5) 0.1332(7) 0.2892(3) 0.045(3) Uani 1 1 d . . . . .
H45 H 1.0492 0.1219 0.2937 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5939(5) 0.0901(6) 0.1854(2) 0.034(3) Uani 1 1 d . . . . .
H46 H 0.5731 0.0506 0.1678 0.041 Uiso 1 1 calc R U . . .
C48 C 0.7655(5) 0.1358(6) 0.2388(2) 0.028(2) Uani 1 1 d . . . . .
C50 C 0.6269(5) 0.0460(6) 0.0935(2) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.5830 0.0243 0.1001 0.039 Uiso 1 1 calc R U . . .
C56 C 0.5536(5) 0.1583(6) 0.1987(3) 0.038(3) Uani 1 1 d . . . . .
H56 H 0.5058 0.1647 0.1901 0.045 Uiso 1 1 calc R U . . .
C59 C 0.5843(5) -0.2377(7) 0.2250(2) 0.037(3) Uani 1 1 d . . . . .
H59 H 0.5994 -0.2375 0.2493 0.044 Uiso 1 1 calc R U . . .
C63 C 0.7985(5) -0.1568(6) 0.1809(3) 0.034(3) Uani 1 1 d . . . . .
H63 H 0.7957 -0.1214 0.2016 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7587(5) -0.1881(6) 0.1204(3) 0.035(3) Uani 1 1 d . . . . .
H65 H 0.7292 -0.1746 0.0998 0.043 Uiso 1 1 calc R U . . .
C71 C 0.4937(5) -0.2331(6) 0.0157(2) 0.034(3) Uani 1 1 d . . . . .
H71 H 0.5246 -0.1946 0.0042 0.041 Uiso 1 1 calc R U . . .
C72 C 0.5821(5) 0.2175(7) 0.2244(3) 0.041(3) Uani 1 1 d . . . . .
H72 H 0.5544 0.2649 0.2332 0.049 Uiso 1 1 calc R U . . .
C73 C 0.6295(5) 0.1060(6) 0.0659(3) 0.037(3) Uani 1 1 d . . . . .
H73 H 0.5871 0.1276 0.0540 0.045 Uiso 1 1 calc R U . . .
C76 C 0.8481(5) -0.2831(7) 0.1510(3) 0.042(3) Uani 1 1 d . . . . .
H76 H 0.8788 -0.3341 0.1509 0.051 Uiso 1 1 calc R U . . .
C79 C 0.6108(5) -0.1744(6) 0.2032(2) 0.032(2) Uani 1 1 d . . . . .
H79 H 0.6451 -0.1322 0.2127 0.038 Uiso 1 1 calc R U . . .
C82 C 0.8454(5) -0.2306(7) 0.1808(3) 0.036(3) Uani 1 1 d . . . . .
H82 H 0.8753 -0.2444 0.2012 0.043 Uiso 1 1 calc R U . . .
C86 C 0.9639(5) 0.0969(6) 0.2593(3) 0.040(3) Uani 1 1 d . . . . .
H86 H 0.9875 0.0604 0.2434 0.048 Uiso 1 1 calc R U . . .
C90 C 0.9654(6) 0.1856(7) 0.3122(3) 0.042(3) Uani 1 1 d . . . . .
H90 H 0.9905 0.2090 0.3328 0.051 Uiso 1 1 calc R U . . .
C97 C 0.5361(5) -0.3015(7) 0.2121(2) 0.038(3) Uani 1 1 d . . . . .
H97 H 0.5185 -0.3459 0.2272 0.046 Uiso 1 1 calc R U . . .
C99 C 0.5137(5) -0.3002(7) 0.1770(2) 0.038(3) Uani 1 1 d . . . . .
H99 H 0.4799 -0.3438 0.1680 0.046 Uiso 1 1 calc R U . . .
C105 C 0.6508(5) 0.2062(6) 0.2367(2) 0.029(2) Uani 1 1 d . . . . .
H105 H 0.6703 0.2457 0.2547 0.035 Uiso 1 1 calc R U . . .
C109 C 0.8928(5) 0.1149(6) 0.2530(2) 0.029(2) Uani 1 1 d . . . . .
C111 C 0.7531(5) 0.0484(6) 0.1020(3) 0.039(3) Uani 1 1 d . . . . .
H111 H 0.7955 0.0310 0.1150 0.046 Uiso 1 1 calc R U . . .
C112 C 0.8050(5) -0.2603(7) 0.1208(3) 0.041(3) Uani 1 1 d . . . . .
H112 H 0.8078 -0.2956 0.1001 0.049 Uiso 1 1 calc R U . . .
C1S C 0.7157(5) 0.3641(5) 0.1495(2) 0.109(5) Uiso 1 1 d DG . . . .
C6S C 0.6639(4) 0.3959(6) 0.1700(2) 0.076(4) Uiso 1 1 d G . . . .
H6S H 0.6403 0.3545 0.1841 0.091 Uiso 1 1 calc R U . . .
C5S C 0.6467(4) 0.4883(7) 0.1698(2) 0.128(6) Uiso 1 1 d G . . . .
H5S H 0.6113 0.5100 0.1837 0.154 Uiso 1 1 calc R U . . .
C4S C 0.6813(5) 0.5489(5) 0.1491(3) 0.134(6) Uiso 1 1 d G . . . .
H4S H 0.6696 0.6120 0.1489 0.161 Uiso 1 1 calc R U . . .
C3S C 0.7331(5) 0.5171(6) 0.1286(2) 0.091(4) Uiso 1 1 d G . . . .
H3S H 0.7568 0.5585 0.1145 0.109 Uiso 1 1 calc R U . . .
C2S C 0.7503(4) 0.4247(7) 0.1288(2) 0.093(4) Uiso 1 1 d G . . . .
H2S H 0.7857 0.4030 0.1148 0.111 Uiso 1 1 calc R U . . .
C7S C 0.7403(9) 0.2748(10) 0.1475(4) 0.142(7) Uiso 1 1 d D . . . .
H7SA H 0.7011 0.2341 0.1400 0.213 Uiso 1 1 calc R U . . .
H7SB H 0.7610 0.2555 0.1706 0.213 Uiso 1 1 calc R U . . .
H7SC H 0.7759 0.2718 0.1305 0.213 Uiso 1 1 calc R U . . .
C14S C 1.0896(18) 0.782(3) 0.5950(6) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H14A H 1.0877 0.7190 0.6041 0.087 Uiso 0.229(9) 1 calc R U P B -2
H14B H 1.0437 0.8110 0.5964 0.087 Uiso 0.229(9) 1 calc R U P B -2
H14C H 1.1256 0.8163 0.6091 0.087 Uiso 0.229(9) 1 calc R U P B -2
C8S C 1.1076(12) 0.7790(16) 0.5572(5) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
C9S C 1.1729(11) 0.8082(18) 0.5476(6) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H9S H 1.2066 0.8304 0.5652 0.070 Uiso 0.229(9) 1 calc R U P B -2
C10S C 1.1902(12) 0.806(2) 0.5131(7) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H10S H 1.2350 0.8260 0.5072 0.070 Uiso 0.229(9) 1 calc R U P B -2
C11S C 1.1415(15) 0.7733(19) 0.4871(6) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H11S H 1.1527 0.7711 0.4634 0.070 Uiso 0.229(9) 1 calc R U P B -2
C12S C 1.0763(14) 0.744(2) 0.4962(6) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H12S H 1.0427 0.7224 0.4784 0.070 Uiso 0.229(9) 1 calc R U P B -2
C13S C 1.0595(11) 0.7469(19) 0.5308(7) 0.058(7) Uiso 0.229(9) 1 d G . P B -2
H13S H 1.0146 0.7265 0.5365 0.070 Uiso 0.229(9) 1 calc R U P B -2
C15S C 1.118(2) 0.764(3) 0.5785(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H15A H 1.1443 0.7066 0.5830 0.150 Uiso 0.369(8) 1 calc R U P C -1
H15B H 1.1448 0.8147 0.5896 0.150 Uiso 0.369(8) 1 calc R U P C -1
H15C H 1.0724 0.7591 0.5883 0.150 Uiso 0.369(8) 1 calc R U P C -1
C16S C 1.1071(19) 0.780(2) 0.5385(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H16A H 1.0800 0.7294 0.5268 0.120 Uiso 0.369(8) 1 calc R U P C -1
H16B H 1.1528 0.7853 0.5281 0.120 Uiso 0.369(8) 1 calc R U P C -1
C17S C 1.0656(18) 0.871(2) 0.5343(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H17A H 1.0287 0.8722 0.5511 0.120 Uiso 0.369(8) 1 calc R U P C -1
H17B H 1.0979 0.9230 0.5400 0.120 Uiso 0.369(8) 1 calc R U P C -1
C18S C 1.0318(19) 0.882(2) 0.4974(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H18A H 0.9996 0.8312 0.4908 0.120 Uiso 0.369(8) 1 calc R U P C -1
H18B H 1.0677 0.8867 0.4802 0.120 Uiso 0.369(8) 1 calc R U P C -1
C19S C 0.992(2) 0.973(2) 0.4997(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H19A H 0.9459 0.9596 0.5092 0.120 Uiso 0.369(8) 1 calc R U P C -1
H19B H 1.0184 1.0131 0.5168 0.120 Uiso 0.369(8) 1 calc R U P C -1
C20S C 0.9779(19) 1.023(2) 0.4664(8) 0.100 Uiso 0.369(8) 1 d D U P C -1
H20A H 0.9521 1.0794 0.4706 0.150 Uiso 0.369(8) 1 calc R U P C -1
H20B H 1.0227 1.0385 0.4570 0.150 Uiso 0.369(8) 1 calc R U P C -1
H20C H 0.9500 0.9849 0.4494 0.150 Uiso 0.369(8) 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.435(7) . ?
Y1 N2 2.437(7) . ?
Y1 N3 2.594(9) . ?
Y1 N3A 2.600(15) . ?
Y1 N4 2.599(7) . ?
Y1 N5 2.444(7) . ?
Y1 N6 2.416(7) . ?
Y1 N7 2.578(7) . ?
Y1 N8 2.611(7) . ?
S1 C4 1.763(12) . ?
S1 C60 1.720(13) . ?
S1A C4A 1.776(16) . ?
S1A C60A 1.721(18) . ?
S2 C54 1.734(9) . ?
S2 C110 1.730(9) . ?
S3 C34 1.717(9) . ?
S3 C64 1.741(9) . ?
S4 C66 1.696(10) . ?
S4 C83 1.760(9) . ?
P1 N1 1.623(7) . ?
P1 N2 1.599(7) . ?
P1 C14 1.804(9) . ?
P1 C53 1.813(9) . ?
P2 N5 1.601(7) . ?
P2 N6 1.611(7) . ?
P2 C67 1.803(10) . ?
P2 C81 1.824(10) . ?
N1 C3 1.390(10) . ?
N2 C40 1.391(10) . ?
N3 C4 1.316(12) . ?
N3 C52 1.406(13) . ?
N3A C4A 1.318(17) . ?
N3A C52A 1.412(18) . ?
N4 C54 1.340(10) . ?
N4 C57 1.390(10) . ?
N5 C58 1.391(11) . ?
N6 C38 1.368(10) . ?
N7 C26 1.392(11) . ?
N7 C64 1.360(11) . ?
N8 C83 1.312(10) . ?
N8 C91 1.400(11) . ?
C1 H1 0.9500 . ?
C1 C3 1.394(11) . ?
C1 C61 1.373(12) . ?
C3 C20 1.403(11) . ?
C4 C20 1.436(13) . ?
C4A C20 1.464(18) . ?
C6 H6 0.9500 . ?
C6 C25 1.362(14) . ?
C6 C84 1.373(13) . ?
C8 H8 0.9500 . ?
C8 C36 1.402(12) . ?
C8 C78 1.382(12) . ?
C10 H10 0.9500 . ?
C10 C19 1.399(13) . ?
C10 C107 1.363(12) . ?
C12 H12 0.9500 . ?
C12 C66 1.391(12) . ?
C12 C96 1.380(14) . ?
C14 C24 1.409(12) . ?
C14 C108 1.390(12) . ?
C18 H18 0.9500 . ?
C18 C26 1.404(12) . ?
C18 C44 1.392(12) . ?
C19 H19 0.9500 . ?
C19 C70 1.383(12) . ?
C20 C113 1.402(12) . ?
C21 H21 0.9500 . ?
C21 C77 1.378(13) . ?
C21 C96 1.383(14) . ?
C23 H23 0.9500 . ?
C23 C92 1.370(14) . ?
C23 C114 1.392(13) . ?
C24 H24 0.9500 . ?
C24 C69 1.387(12) . ?
C25 H25 0.9500 . ?
C25 C88 1.379(14) . ?
C26 C34 1.393(12) . ?
C28 C38 1.432(12) . ?
C28 C70 1.401(12) . ?
C28 C83 1.461(12) . ?
C33 H33 0.9500 . ?
C33 C93 1.392(13) . ?
C33 C110 1.374(12) . ?
C34 C95 1.379(12) . ?
C35 H35 0.9500 . ?
C35 C68 1.381(13) . ?
C35 C108 1.381(12) . ?
C36 C40 1.393(11) . ?
C36 C54 1.486(12) . ?
C37 H37 0.9500 . ?
C37 C52 1.384(14) . ?
C37 C98 1.364(15) . ?
C37A H37A 0.9500 . ?
C37A C52A 1.381(19) . ?
C37A C98A 1.37(2) . ?
C38 C107 1.380(12) . ?
C39 H39 0.9500 . ?
C39 C67 1.403(12) . ?
C39 C88 1.390(12) . ?
C40 C106 1.402(11) . ?
C42 H42 0.9500 . ?
C42 C44 1.394(12) . ?
C42 C95 1.371(12) . ?
C43 H43 0.9500 . ?
C43 C81 1.384(13) . ?
C43 C100 1.384(13) . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
C47 C49 1.372(15) . ?
C47 C94 1.371(15) . ?
C49 H49 0.9500 . ?
C49 C74 1.388(13) . ?
C51 H51 0.9500 . ?
C51 C60 1.400(17) . ?
C51 C104 1.377(19) . ?
C51A H51A 0.9500 . ?
C51A C60A 1.40(2) . ?
C51A C115 1.38(2) . ?
C52 C60 1.399(16) . ?
C52A C60A 1.40(2) . ?
C53 C74 1.386(12) . ?
C53 C103 1.411(12) . ?
C55 H55 0.9500 . ?
C55 C61 1.375(12) . ?
C55 C113 1.349(12) . ?
C57 C85 1.418(12) . ?
C57 C110 1.410(11) . ?
C58 C80 1.390(13) . ?
C58 C114 1.415(13) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C89 1.369(14) . ?
C62 C100 1.386(14) . ?
C64 C114 1.451(12) . ?
C66 C91 1.405(12) . ?
C67 C84 1.385(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.365(13) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C81 1.378(12) . ?
C75 C89 1.389(13) . ?
C77 H77 0.9500 . ?
C77 C91 1.400(12) . ?
C78 H78 0.9500 . ?
C78 C101 1.396(12) . ?
C80 H80 0.9500 . ?
C80 C102 1.374(14) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C87 1.374(12) . ?
C87 H87 0.9500 . ?
C87 C93 1.393(12) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C92 H92 0.9500 . ?
C92 C102 1.388(15) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C103 1.376(13) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C98 H98 0.9500 . ?
C98 C104 1.373(18) . ?
C98A H98A 0.9500 . ?
C98A C115 1.38(2) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C106 1.367(12) . ?
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 . ?
C115 H115 0.9500 . ?
S5 C16 1.775(9) . ?
S5 C32 1.742(9) . ?
S6 C48 1.771(9) . ?
S6 C109 1.742(9) . ?
P3 N9 1.605(7) . ?
P3 N10 1.609(7) . ?
P3 C7 1.818(9) . ?
P3 C22 1.830(9) . ?
N9 C11 1.385(11) . ?
N10 C5 1.375(11) . ?
N11 C16 1.293(10) . ?
N11 C30 1.396(10) . ?
N12 C13 1.371(10) . ?
N12 C48 1.331(10) . ?
C2 H2 0.9500 . ?
C2 C15 1.387(13) . ?
C2 C17 1.390(12) . ?
C5 C27 1.412(12) . ?
C5 C46 1.416(12) . ?
C7 C63 1.403(12) . ?
C7 C65 1.390(12) . ?
C9 C11 1.397(12) . ?
C9 C16 1.464(12) . ?
C9 C99 1.410(12) . ?
C11 C79 1.421(11) . ?
C13 C29 1.384(12) . ?
C13 C109 1.405(12) . ?
C15 H15 0.9500 . ?
C15 C71 1.382(12) . ?
C17 H17 0.9500 . ?
C17 C30 1.402(12) . ?
C22 C50 1.383(12) . ?
C22 C111 1.381(12) . ?
C27 C48 1.444(12) . ?
C27 C105 1.408(12) . ?
C29 H29 0.9500 . ?
C29 C90 1.376(12) . ?
C30 C32 1.383(12) . ?
C31 H31 0.9500 . ?
C31 C41 1.346(13) . ?
C31 C73 1.381(13) . ?
C32 C71 1.403(12) . ?
C41 H41 0.9500 . ?
C41 C111 1.416(13) . ?
C45 H45 0.9500 . ?
C45 C86 1.394(13) . ?
C45 C90 1.379(13) . ?
C46 H46 0.9500 . ?
C46 C56 1.380(12) . ?
C50 H50 0.9500 . ?
C50 C73 1.375(12) . ?
C56 H56 0.9500 . ?
C56 C72 1.388(13) . ?
C59 H59 0.9500 . ?
C59 C79 1.369(12) . ?
C59 C97 1.372(12) . ?
C63 H63 0.9500 . ?
C63 C82 1.403(12) . ?
C65 H65 0.9500 . ?
C65 C112 1.375(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C105 1.368(12) . ?
C73 H73 0.9500 . ?
C76 H76 0.9500 . ?
C76 C82 1.377(13) . ?
C76 C112 1.401(13) . ?
C79 H79 0.9500 . ?
C82 H82 0.9500 . ?
C86 H86 0.9500 . ?
C86 C109 1.384(12) . ?
C90 H90 0.9500 . ?
C97 H97 0.9500 . ?
C97 C99 1.376(12) . ?
C99 H99 0.9500 . ?
C105 H105 0.9500 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.392(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 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S C8S 1.5151 . ?
C8S C9S 1.3952 . ?
C8S C13S 1.3889 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3856 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3857 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3841 . ?
C12S H12S 0.9500 . ?
C12S C13S 1.3871 . ?
C13S H13S 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C15S C16S 1.547(19) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C16S C17S 1.550(19) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.511(19) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C18S C19S 1.534(19) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
C19S C20S 1.48(2) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 N2 59.3(2) . . ?
N1 Y1 N3 68.3(3) . . ?
N1 Y1 N3A 66.1(7) . . ?
N1 Y1 N4 104.8(2) . . ?
N1 Y1 N5 125.7(2) . . ?
N1 Y1 N7 73.2(2) . . ?
N1 Y1 N8 112.1(2) . . ?
N2 Y1 N3 109.9(5) . . ?
N2 Y1 N3A 105.1(11) . . ?
N2 Y1 N4 68.2(2) . . ?
N2 Y1 N5 171.8(2) . . ?
N2 Y1 N7 119.5(2) . . ?
N2 Y1 N8 68.4(2) . . ?
N3 Y1 N4 171.9(3) . . ?
N3 Y1 N8 94.8(3) . . ?
N3A Y1 N8 91.3(7) . . ?
N4 Y1 N3A 170.8(7) . . ?
N4 Y1 N8 91.8(2) . . ?
N5 Y1 N3 69.1(5) . . ?
N5 Y1 N3A 73.7(11) . . ?
N5 Y1 N4 113.9(2) . . ?
N5 Y1 N7 68.6(2) . . ?
N5 Y1 N8 103.5(2) . . ?
N6 Y1 N1 174.4(2) . . ?
N6 Y1 N2 116.1(2) . . ?
N6 Y1 N3 117.2(3) . . ?
N6 Y1 N3A 119.2(7) . . ?
N6 Y1 N4 69.9(2) . . ?
N6 Y1 N5 59.3(2) . . ?
N6 Y1 N7 108.2(2) . . ?
N6 Y1 N8 67.1(2) . . ?
N7 Y1 N3 81.5(4) . . ?
N7 Y1 N3A 85.4(8) . . ?
N7 Y1 N4 92.6(2) . . ?
N7 Y1 N8 172.0(2) . . ?
C60 S1 C4 89.6(6) . . ?
C60A S1A C4A 91.0(9) . . ?
C110 S2 C54 91.0(4) . . ?
C34 S3 C64 90.8(5) . . ?
C66 S4 C83 90.2(5) . . ?
N1 P1 C14 119.7(4) . . ?
N1 P1 C53 109.6(4) . . ?
N2 P1 N1 96.8(4) . . ?
N2 P1 C14 109.9(4) . . ?
N2 P1 C53 119.2(4) . . ?
C14 P1 C53 102.7(4) . . ?
N5 P2 N6 97.0(4) . . ?
N5 P2 C67 119.4(4) . . ?
N5 P2 C81 110.4(4) . . ?
N6 P2 C67 109.1(4) . . ?
N6 P2 C81 119.9(4) . . ?
C67 P2 C81 102.1(4) . . ?
P1 N1 Y1 101.6(3) . . ?
C3 N1 Y1 129.4(5) . . ?
C3 N1 P1 128.7(6) . . ?
P1 N2 Y1 102.3(3) . . ?
C40 N2 Y1 129.9(5) . . ?
C40 N2 P1 127.7(6) . . ?
C4 N3 Y1 122.5(7) . . ?
C4 N3 C52 111.0(9) . . ?
C52 N3 Y1 122.4(7) . . ?
C4A N3A Y1 123.5(12) . . ?
C4A N3A C52A 112.7(14) . . ?
C52A N3A Y1 123.2(12) . . ?
C54 N4 Y1 126.2(6) . . ?
C54 N4 C57 109.5(7) . . ?
C57 N4 Y1 121.2(6) . . ?
P2 N5 Y1 101.4(3) . . ?
C58 N5 Y1 132.2(6) . . ?
C58 N5 P2 126.5(6) . . ?
P2 N6 Y1 102.2(3) . . ?
C38 N6 Y1 130.4(6) . . ?
C38 N6 P2 127.4(6) . . ?
C26 N7 Y1 122.0(6) . . ?
C64 N7 Y1 126.3(6) . . ?
C64 N7 C26 109.4(7) . . ?
C83 N8 Y1 124.5(6) . . ?
C83 N8 C91 111.2(7) . . ?
C91 N8 Y1 121.9(6) . . ?
C3 C1 H1 118.7 . . ?
C61 C1 H1 118.7 . . ?
C61 C1 C3 122.5(9) . . ?
N1 C3 C1 123.4(8) . . ?
N1 C3 C20 118.2(7) . . ?
C1 C3 C20 118.3(8) . . ?
N3 C4 S1 114.6(8) . . ?
N3 C4 C20 128.7(10) . . ?
C20 C4 S1 116.7(8) . . ?
N3A C4A S1A 112.3(12) . . ?
N3A C4A C20 129.2(15) . . ?
C20 C4A S1A 118.3(12) . . ?
C25 C6 H6 120.3 . . ?
C25 C6 C84 119.3(10) . . ?
C84 C6 H6 120.3 . . ?
C36 C8 H8 119.4 . . ?
C78 C8 H8 119.4 . . ?
C78 C8 C36 121.2(8) . . ?
C19 C10 H10 119.6 . . ?
C107 C10 H10 119.6 . . ?
C107 C10 C19 120.8(9) . . ?
C66 C12 H12 120.7 . . ?
C96 C12 H12 120.7 . . ?
C96 C12 C66 118.6(9) . . ?
C24 C14 P1 120.0(7) . . ?
C108 C14 P1 122.5(7) . . ?
C108 C14 C24 117.4(8) . . ?
C26 C18 H18 120.6 . . ?
C44 C18 H18 120.6 . . ?
C44 C18 C26 118.8(9) . . ?
C10 C19 H19 121.1 . . ?
C70 C19 C10 117.7(9) . . ?
C70 C19 H19 121.1 . . ?
C3 C20 C4 125.4(9) . . ?
C3 C20 C4A 117.7(13) . . ?
C113 C20 C3 116.7(8) . . ?
C113 C20 C4 117.8(9) . . ?
C113 C20 C4A 124.2(12) . . ?
C77 C21 H21 119.8 . . ?
C77 C21 C96 120.4(10) . . ?
C96 C21 H21 119.8 . . ?
C92 C23 H23 119.4 . . ?
C92 C23 C114 121.2(10) . . ?
C114 C23 H23 119.4 . . ?
C14 C24 H24 119.9 . . ?
C69 C24 C14 120.2(9) . . ?
C69 C24 H24 119.9 . . ?
C6 C25 H25 119.7 . . ?
C6 C25 C88 120.5(10) . . ?
C88 C25 H25 119.7 . . ?
N7 C26 C18 124.8(8) . . ?
N7 C26 C34 116.3(9) . . ?
C34 C26 C18 118.9(9) . . ?
C38 C28 C83 121.9(8) . . ?
C70 C28 C38 119.0(9) . . ?
C70 C28 C83 119.1(9) . . ?
C93 C33 H33 121.5 . . ?
C110 C33 H33 121.5 . . ?
C110 C33 C93 116.9(9) . . ?
C26 C34 S3 109.5(7) . . ?
C95 C34 S3 128.4(7) . . ?
C95 C34 C26 122.1(9) . . ?
C68 C35 H35 120.6 . . ?
C108 C35 H35 120.6 . . ?
C108 C35 C68 118.8(9) . . ?
C8 C36 C54 116.6(8) . . ?
C40 C36 C8 119.7(8) . . ?
C40 C36 C54 123.7(8) . . ?
C52 C37 H37 120.5 . . ?
C98 C37 H37 120.5 . . ?
C98 C37 C52 118.9(12) . . ?
C52A C37A H37A 119.3 . . ?
C98A C37A H37A 119.3 . . ?
C98A C37A C52A 121(2) . . ?
N6 C38 C28 118.4(8) . . ?
N6 C38 C107 124.2(8) . . ?
C107 C38 C28 117.1(8) . . ?
C67 C39 H39 119.8 . . ?
C88 C39 H39 119.8 . . ?
C88 C39 C67 120.4(9) . . ?
N2 C40 C36 120.0(8) . . ?
N2 C40 C106 122.4(8) . . ?
C36 C40 C106 117.4(8) . . ?
C44 C42 H42 119.4 . . ?
C95 C42 H42 119.4 . . ?
C95 C42 C44 121.2(9) . . ?
C81 C43 H43 119.9 . . ?
C81 C43 C100 120.1(9) . . ?
C100 C43 H43 119.9 . . ?
C18 C44 C42 120.4(9) . . ?
C18 C44 H44 119.8 . . ?
C42 C44 H44 119.8 . . ?
C49 C47 H47 119.5 . . ?
C94 C47 H47 119.5 . . ?
C94 C47 C49 121.0(10) . . ?
C47 C49 H49 120.3 . . ?
C47 C49 C74 119.3(11) . . ?
C74 C49 H49 120.3 . . ?
C60 C51 H51 121.3 . . ?
C104 C51 H51 121.3 . . ?
C104 C51 C60 117.3(14) . . ?
C60A C51A H51A 121.0 . . ?
C115 C51A H51A 121.0 . . ?
C115 C51A C60A 118(2) . . ?
C37 C52 N3 126.7(11) . . ?
C37 C52 C60 119.0(11) . . ?
C60 C52 N3 114.3(10) . . ?
C37A C52A N3A 128.6(18) . . ?
C37A C52A C60A 117.2(17) . . ?
C60A C52A N3A 114.2(15) . . ?
C74 C53 P1 120.2(8) . . ?
C74 C53 C103 118.5(9) . . ?
C103 C53 P1 121.3(7) . . ?
N4 C54 S2 114.9(7) . . ?
N4 C54 C36 127.4(8) . . ?
C36 C54 S2 117.6(7) . . ?
C61 C55 H55 120.6 . . ?
C113 C55 H55 120.6 . . ?
C113 C55 C61 118.7(9) . . ?
N4 C57 C85 125.2(8) . . ?
N4 C57 C110 116.7(8) . . ?
C110 C57 C85 118.1(8) . . ?
N5 C58 C114 120.1(8) . . ?
C80 C58 N5 122.2(9) . . ?
C80 C58 C114 117.7(9) . . ?
C51 C60 S1 127.7(11) . . ?
C52 C60 S1 110.6(9) . . ?
C52 C60 C51 121.8(12) . . ?
C51A C60A S1A 128.1(17) . . ?
C52A C60A S1A 109.8(14) . . ?
C52A C60A C51A 122.0(18) . . ?
C1 C61 C55 119.3(9) . . ?
C1 C61 H61 120.4 . . ?
C55 C61 H61 120.4 . . ?
C89 C62 H62 120.1 . . ?
C89 C62 C100 119.7(10) . . ?
C100 C62 H62 120.1 . . ?
N7 C64 S3 113.9(7) . . ?
N7 C64 C114 129.1(8) . . ?
C114 C64 S3 117.0(7) . . ?
C12 C66 S4 129.3(8) . . ?
C12 C66 C91 120.2(9) . . ?
C91 C66 S4 110.5(7) . . ?
C39 C67 P2 120.1(7) . . ?
C84 C67 P2 122.7(8) . . ?
C84 C67 C39 117.0(9) . . ?
C35 C68 H68 119.6 . . ?
C69 C68 C35 120.8(9) . . ?
C69 C68 H68 119.6 . . ?
C24 C69 H69 119.7 . . ?
C68 C69 C24 120.5(10) . . ?
C68 C69 H69 119.7 . . ?
C19 C70 C28 122.2(9) . . ?
C19 C70 H70 118.9 . . ?
C28 C70 H70 118.9 . . ?
C49 C74 H74 119.5 . . ?
C53 C74 C49 121.0(10) . . ?
C53 C74 H74 119.5 . . ?
C81 C75 H75 119.9 . . ?
C81 C75 C89 120.2(10) . . ?
C89 C75 H75 119.9 . . ?
C21 C77 H77 120.5 . . ?
C21 C77 C91 119.0(9) . . ?
C91 C77 H77 120.5 . . ?
C8 C78 H78 120.3 . . ?
C8 C78 C101 119.4(9) . . ?
C101 C78 H78 120.3 . . ?
C58 C80 H80 118.7 . . ?
C102 C80 C58 122.6(10) . . ?
C102 C80 H80 118.7 . . ?
C43 C81 P2 120.7(7) . . ?
C75 C81 P2 119.8(8) . . ?
C75 C81 C43 119.5(9) . . ?
N8 C83 S4 114.0(7) . . ?
N8 C83 C28 128.8(8) . . ?
C28 C83 S4 117.2(7) . . ?
C6 C84 C67 122.7(10) . . ?
C6 C84 H84 118.6 . . ?
C67 C84 H84 118.6 . . ?
C57 C85 H85 121.1 . . ?
C87 C85 C57 117.9(8) . . ?
C87 C85 H85 121.1 . . ?
C85 C87 H87 118.7 . . ?
C85 C87 C93 122.6(9) . . ?
C93 C87 H87 118.7 . . ?
C25 C88 C39 120.0(10) . . ?
C25 C88 H88 120.0 . . ?
C39 C88 H88 120.0 . . ?
C62 C89 C75 120.3(10) . . ?
C62 C89 H89 119.8 . . ?
C75 C89 H89 119.8 . . ?
N8 C91 C66 114.1(8) . . ?
N8 C91 C77 125.8(9) . . ?
C77 C91 C66 120.0(9) . . ?
C23 C92 H92 120.0 . . ?
C23 C92 C102 120.1(11) . . ?
C102 C92 H92 120.0 . . ?
C33 C93 C87 120.6(9) . . ?
C33 C93 H93 119.7 . . ?
C87 C93 H93 119.7 . . ?
C47 C94 H94 119.8 . . ?
C47 C94 C103 120.3(10) . . ?
C103 C94 H94 119.8 . . ?
C34 C95 H95 120.7 . . ?
C42 C95 C34 118.5(8) . . ?
C42 C95 H95 120.7 . . ?
C12 C96 C21 121.7(10) . . ?
C12 C96 H96 119.2 . . ?
C21 C96 H96 119.2 . . ?
C37 C98 H98 118.8 . . ?
C37 C98 C104 122.3(14) . . ?
C104 C98 H98 118.8 . . ?
C37A C98A H98A 119.7 . . ?
C37A C98A C115 121(2) . . ?
C115 C98A H98A 119.7 . . ?
C43 C100 C62 120.1(11) . . ?
C43 C100 H100 120.0 . . ?
C62 C100 H100 120.0 . . ?
C78 C101 H101 120.5 . . ?
C106 C101 C78 118.9(9) . . ?
C106 C101 H101 120.5 . . ?
C80 C102 C92 119.0(11) . . ?
C80 C102 H102 120.5 . . ?
C92 C102 H102 120.5 . . ?
C53 C103 H103 120.1 . . ?
C94 C103 C53 119.9(10) . . ?
C94 C103 H103 120.1 . . ?
C51 C104 H104 119.7 . . ?
C98 C104 C51 120.7(14) . . ?
C98 C104 H104 119.7 . . ?
C40 C106 H106 118.4 . . ?
C101 C106 C40 123.2(9) . . ?
C101 C106 H106 118.4 . . ?
C10 C107 C38 123.1(9) . . ?
C10 C107 H107 118.5 . . ?
C38 C107 H107 118.5 . . ?
C14 C108 H108 118.9 . . ?
C35 C108 C14 122.3(9) . . ?
C35 C108 H108 118.9 . . ?
C33 C110 S2 128.0(7) . . ?
C33 C110 C57 123.8(8) . . ?
C57 C110 S2 108.0(7) . . ?
C20 C113 H113 117.9 . . ?
C55 C113 C20 124.2(9) . . ?
C55 C113 H113 117.9 . . ?
C23 C114 C58 119.2(9) . . ?
C23 C114 C64 117.9(9) . . ?
C58 C114 C64 122.9(9) . . ?
C51A C115 H115 119.7 . . ?
C98A C115 C51A 121(2) . . ?
C98A C115 H115 119.7 . . ?
C32 S5 C16 88.6(4) . . ?
C109 S6 C48 89.2(5) . . ?
N9 P3 N10 126.2(4) . . ?
N9 P3 C7 106.5(4) . . ?
N9 P3 C22 102.5(4) . . ?
N10 P3 C7 104.5(4) . . ?
N10 P3 C22 109.3(4) . . ?
C7 P3 C22 106.5(4) . . ?
C11 N9 P3 124.1(6) . . ?
C5 N10 P3 123.3(6) . . ?
C16 N11 C30 111.6(7) . . ?
C48 N12 C13 111.8(7) . . ?
C15 C2 H2 120.0 . . ?
C15 C2 C17 119.9(9) . . ?
C17 C2 H2 120.0 . . ?
N10 C5 C27 118.8(8) . . ?
N10 C5 C46 124.3(8) . . ?
C27 C5 C46 116.9(8) . . ?
C63 C7 P3 121.0(7) . . ?
C65 C7 P3 118.0(7) . . ?
C65 C7 C63 120.2(9) . . ?
C11 C9 C16 123.6(9) . . ?
C11 C9 C99 120.1(8) . . ?
C99 C9 C16 116.4(8) . . ?
N9 C11 C9 119.4(8) . . ?
N9 C11 C79 123.8(8) . . ?
C9 C11 C79 116.7(8) . . ?
N12 C13 C29 125.0(9) . . ?
N12 C13 C109 115.3(8) . . ?
C29 C13 C109 119.6(9) . . ?
C2 C15 H15 118.9 . . ?
C71 C15 C2 122.3(9) . . ?
C71 C15 H15 118.9 . . ?
N11 C16 S5 114.7(7) . . ?
N11 C16 C9 123.1(8) . . ?
C9 C16 S5 122.1(7) . . ?
C2 C17 H17 120.6 . . ?
C2 C17 C30 118.7(9) . . ?
C30 C17 H17 120.6 . . ?
C50 C22 P3 119.7(7) . . ?
C111 C22 P3 119.0(7) . . ?
C111 C22 C50 120.9(8) . . ?
C5 C27 C48 124.5(8) . . ?
C105 C27 C5 119.7(8) . . ?
C105 C27 C48 115.8(8) . . ?
C13 C29 H29 120.2 . . ?
C90 C29 C13 119.5(9) . . ?
C90 C29 H29 120.2 . . ?
N11 C30 C17 124.5(9) . . ?
C32 C30 N11 115.0(8) . . ?
C32 C30 C17 120.4(8) . . ?
C41 C31 H31 119.7 . . ?
C41 C31 C73 120.5(10) . . ?
C73 C31 H31 119.7 . . ?
C30 C32 S5 110.0(7) . . ?
C30 C32 C71 121.2(8) . . ?
C71 C32 S5 128.7(8) . . ?
C31 C41 H41 119.8 . . ?
C31 C41 C111 120.4(10) . . ?
C111 C41 H41 119.8 . . ?
C86 C45 H45 120.0 . . ?
C90 C45 H45 120.0 . . ?
C90 C45 C86 120.1(10) . . ?
C5 C46 H46 119.1 . . ?
C56 C46 C5 121.8(9) . . ?
C56 C46 H46 119.1 . . ?
N12 C48 S6 113.9(7) . . ?
N12 C48 C27 123.1(8) . . ?
C27 C48 S6 123.0(7) . . ?
C22 C50 H50 120.4 . . ?
C73 C50 C22 119.3(9) . . ?
C73 C50 H50 120.4 . . ?
C46 C56 H56 119.6 . . ?
C46 C56 C72 120.8(9) . . ?
C72 C56 H56 119.6 . . ?
C79 C59 H59 119.6 . . ?
C79 C59 C97 120.8(9) . . ?
C97 C59 H59 119.6 . . ?
C7 C63 H63 120.1 . . ?
C7 C63 C82 119.8(9) . . ?
C82 C63 H63 120.1 . . ?
C7 C65 H65 120.5 . . ?
C112 C65 C7 119.1(9) . . ?
C112 C65 H65 120.5 . . ?
C15 C71 C32 117.4(9) . . ?
C15 C71 H71 121.3 . . ?
C32 C71 H71 121.3 . . ?
C56 C72 H72 120.7 . . ?
C105 C72 C56 118.6(9) . . ?
C105 C72 H72 120.7 . . ?
C31 C73 H73 119.8 . . ?
C50 C73 C31 120.5(9) . . ?
C50 C73 H73 119.8 . . ?
C82 C76 H76 120.4 . . ?
C82 C76 C112 119.2(9) . . ?
C112 C76 H76 120.4 . . ?
C11 C79 H79 119.0 . . ?
C59 C79 C11 122.0(9) . . ?
C59 C79 H79 119.0 . . ?
C63 C82 H82 120.0 . . ?
C76 C82 C63 120.0(9) . . ?
C76 C82 H82 120.0 . . ?
C45 C86 H86 120.5 . . ?
C109 C86 C45 119.0(9) . . ?
C109 C86 H86 120.5 . . ?
C29 C90 C45 121.2(9) . . ?
C29 C90 H90 119.4 . . ?
C45 C90 H90 119.4 . . ?
C59 C97 H97 120.4 . . ?
C59 C97 C99 119.1(9) . . ?
C99 C97 H97 120.4 . . ?
C9 C99 H99 119.4 . . ?
C97 C99 C9 121.2(9) . . ?
C97 C99 H99 119.4 . . ?
C27 C105 H105 118.9 . . ?
C72 C105 C27 122.2(9) . . ?
C72 C105 H105 118.9 . . ?
C13 C109 S6 109.8(7) . . ?
C86 C109 S6 129.7(8) . . ?
C86 C109 C13 120.5(9) . . ?
C22 C111 C41 118.2(9) . . ?
C22 C111 H111 120.9 . . ?
C41 C111 H111 120.9 . . ?
C65 C112 C76 121.7(9) . . ?
C65 C112 H112 119.1 . . ?
C76 C112 H112 119.1 . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S C7S 127.0(10) . . ?
C2S C1S C7S 112.9(10) . . ?
C1S C6S H6S 120.0 . . ?
C1S C6S C5S 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 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C4S C3S C2S 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 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
C9S C8S C14S 121.4 . . ?
C13S C8S C14S 120.9 . . ?
C13S C8S C9S 117.7 . . ?
C8S C9S H9S 119.0 . . ?
C10S C9S C8S 121.9 . . ?
C10S C9S H9S 119.0 . . ?
C9S C10S H10S 120.3 . . ?
C9S C10S C11S 119.5 . . ?
C11S C10S H10S 120.3 . . ?
C10S C11S H11S 120.3 . . ?
C12S C11S C10S 119.4 . . ?
C12S C11S H11S 120.3 . . ?
C11S C12S H12S 119.6 . . ?
C11S C12S C13S 120.8 . . ?
C13S C12S H12S 119.6 . . ?
C8S C13S H13S 119.6 . . ?
C12S C13S C8S 120.7 . . ?
C12S C13S H13S 119.6 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C16S C15S H15A 109.5 . . ?
C16S C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
C15S C16S H16A 110.7 . . ?
C15S C16S H16B 110.7 . . ?
C15S C16S C17S 105(2) . . ?
H16A C16S H16B 108.8 . . ?
C17S C16S H16A 110.7 . . ?
C17S C16S H16B 110.7 . . ?
C16S C17S H17A 109.3 . . ?
C16S C17S H17B 109.3 . . ?
H17A C17S H17B 108.0 . . ?
C18S C17S C16S 111(2) . . ?
C18S C17S H17A 109.3 . . ?
C18S C17S H17B 109.3 . . ?
C17S C18S H18A 111.2 . . ?
C17S C18S H18B 111.2 . . ?
C17S C18S C19S 103(2) . . ?
H18A C18S H18B 109.2 . . ?
C19S C18S H18A 111.2 . . ?
C19S C18S H18B 111.2 . . ?
C18S C19S H19A 108.4 . . ?
C18S C19S H19B 108.4 . . ?
H19A C19S H19B 107.4 . . ?
C20S C19S C18S 116(2) . . ?
C20S C19S H19A 108.4 . . ?
C20S C19S H19B 108.4 . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_THETM01_sdk-y               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is a preliminary experiment of the dried sample to
estimate the content of solvent molecules.
;
####################################################################### 
# 
# 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_sdk181
_database_code_depnum_ccdc_archive 'CCDC 2292471'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2023-09-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H52 Gd N8 P2 S4, C38 H26 N4 P S2, 3(C4 H8 O), 3(C7 H8)'
_chemical_formula_sum            'C147 H126 Gd N12 O3 P3 S6'
_chemical_formula_weight         2551.11
_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 0.0033 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'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.7279(6)
_cell_length_b                   14.4740(5)
_cell_length_c                   38.0128(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.4490(10)
_cell_angle_gamma                90
_cell_volume                     12482.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.9390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            223237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         1.955
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22797
_reflns_number_total             27557
_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       '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  (Sheldrick, 2015)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         27557
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+20.2050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_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
 C38S-C32S
 1.54 with sigma of 0.02
 C40S-C41S = C42S-C41S = C42S-C43S = O39S-C43S = O39S-C40S
 1.5 with sigma of 0.02
 C37S-C38S \\sim C38S-C33S
 with sigma of 0.02
3. Restrained planarity
 C32S, C33S, C34S, C35S, C36S, C37S, C38S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(O44S) = Uiso(C45S) = Uiso(C48S) = Uiso(C46S) = Uiso(C47S)
Uiso(C33S) = Uiso(C34S) = Uiso(C35S) = Uiso(C36S) = Uiso(C32S) = Uiso(C37S) =
Uiso(C38S)
5. Others
 Sof(O44S)=Sof(C45S)=Sof(H45A)=Sof(H45B)=Sof(C46S)=Sof(H46A)=Sof(H46B)=
 Sof(C47S)=Sof(H47A)=Sof(H47B)=Sof(C48S)=Sof(H48A)=Sof(H48B)=Sof(C34S)=
 Sof(H34S)=Sof(C35S)=Sof(H35S)=Sof(C36S)=Sof(H36S)=Sof(C37S)=Sof(H37S)=
 Sof(C32S)=Sof(C33S)=Sof(H33S)=Sof(C38S)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(1)
 Sof(O39S)=Sof(C40S)=Sof(H40A)=Sof(H40B)=Sof(C41S)=Sof(H41A)=Sof(H41B)=
 Sof(C42S)=Sof(H42A)=Sof(H42B)=Sof(C43S)=Sof(H43A)=Sof(H43B)=Sof(C25S)=
 Sof(C26S)=Sof(H26S)=Sof(C27S)=Sof(H27S)=Sof(C28S)=Sof(H28S)=Sof(C29S)=
 Sof(H29S)=Sof(C30S)=Sof(H30S)=Sof(C31S)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
6.a Free rotating group:
 O44S(C45S,C46S,C47S,C48S)
6.b Secondary CH2 refined with riding coordinates:
 C16S(H16A,H16B), C17S(H17A,H17B), C18S(H18A,H18B), C19S(H19A,H19B), C21S(H21A,
 H21B), C22S(H22A,H22B), C23S(H23A,H23B), C24S(H24A,H24B), C40S(H40A,H40B),
 C41S(H41A,H41B), C42S(H42A,H42B), C43S(H43A,H43B), C45S(H45A,H45B), C46S(H46A,
 H46B), C47S(H47A,H47B), C48S(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C64(H64),
  C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C74(H74), C81(H81),
 C83(H83), C85(H85), C86(H86), C87(H87), C90(H90), C91(H91), C92(H92), C93(H93),
  C98(H98), C99(H99), C101(H101), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C113(H113),
 C114(H114), C115(H115), C116(H116), C120(H120), C121(H121), C2S(H2S), C3S(H3S),
  C4S(H4S), C5S(H5S), C6S(H6S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S),
 C13S(H13S), C26S(H26S), C27S(H27S), C28S(H28S), C29S(H29S), C30S(H30S),
 C34S(H34S), C35S(H35S), C36S(H36S), C37S(H37S), C33S(H33S)
6.d Fitted hexagon refined as free rotating group:
 C25S(C26S,C27S,C28S,C29S,C30S), C34S(C35S,C36S,C37S,C32S,C33S)
6.e Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C), C31S(H31A,H31B,H31C), C38S(H38A,
 H38B,H38C)
;
_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
Gd1 Gd 0.27876(2) 0.69146(2) 0.36110(2) 0.01805(5) Uani 1 1 d . . . . .
S1 S 0.29254(4) 0.91220(6) 0.25598(2) 0.02772(17) Uani 1 1 d . . . . .
S2 S 0.24132(5) 0.44243(6) 0.45381(2) 0.0408(2) Uani 1 1 d . . . . .
S3 S 0.45368(3) 0.46564(6) 0.37046(2) 0.02769(17) Uani 1 1 d . . . . .
S4 S 0.12184(4) 0.94366(7) 0.35561(3) 0.0481(3) Uani 1 1 d . . . . .
P1 P 0.20340(3) 0.55921(5) 0.30767(2) 0.02232(16) Uani 1 1 d . . . . .
P2 P 0.35287(3) 0.81689(5) 0.41741(2) 0.02078(15) Uani 1 1 d . . . . .
N1 N 0.20377(10) 0.66962(16) 0.31121(7) 0.0218(5) Uani 1 1 d . . . . .
N2 N 0.25117(11) 0.53737(16) 0.33929(7) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.30185(11) 0.79039(16) 0.30602(7) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.24466(11) 0.58194(18) 0.41136(7) 0.0250(5) Uani 1 1 d . . . . .
N5 N 0.34473(11) 0.70708(16) 0.41422(7) 0.0209(5) Uani 1 1 d . . . . .
N6 N 0.31099(11) 0.84446(17) 0.38342(7) 0.0223(5) Uani 1 1 d . . . . .
N7 N 0.37534(10) 0.59291(16) 0.35677(6) 0.0198(5) Uani 1 1 d . . . . .
N8 N 0.19066(11) 0.80293(18) 0.36764(7) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.35793(13) 0.82856(19) 0.30292(8) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.33846(19) 0.9180(3) 0.51754(10) 0.0470(10) Uani 1 1 d . . . . .
H2 H 0.3608 0.9171 0.5395 0.056 Uiso 1 1 calc R U . . .
C3 C 0.36080(13) 0.8981(2) 0.27751(8) 0.0235(6) Uani 1 1 d . . . . .
C4 C 0.18712(18) 0.7271(3) 0.48220(10) 0.0427(9) Uani 1 1 d . . . . .
H4 H 0.1773 0.7893 0.4873 0.051 Uiso 1 1 calc R U . . .
C5 C 0.36464(14) 0.6402(2) 0.47268(8) 0.0280(7) Uani 1 1 d . . . . .
H5 H 0.3441 0.6898 0.4828 0.034 Uiso 1 1 calc R U . . .
C6 C 0.19544(19) 0.5693(3) 0.50142(10) 0.0475(10) Uani 1 1 d . . . . .
H6 H 0.1909 0.5229 0.5187 0.057 Uiso 1 1 calc R U . . .
C7 C 0.22316(14) 0.6145(2) 0.44284(8) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.39039(12) 0.5560(2) 0.32447(8) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.02909(18) 0.8171(4) 0.36458(15) 0.0648(14) Uani 1 1 d . . . . .
H9 H -0.0003 0.8632 0.3607 0.078 Uiso 1 1 calc R U . . .
C10 C 0.43157(13) 0.4841(2) 0.32684(8) 0.0253(6) Uani 1 1 d . . . . .
C11 C 0.40436(13) 0.55030(19) 0.38317(8) 0.0214(6) Uani 1 1 d . . . . .
C12 C 0.33350(16) 0.2914(2) 0.37444(10) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.3535 0.2370 0.3825 0.043 Uiso 1 1 calc R U . . .
C13 C 0.21236(18) 0.4348(3) 0.25216(11) 0.0441(9) Uani 1 1 d . . . . .
H13 H 0.2006 0.3890 0.2682 0.053 Uiso 1 1 calc R U . . .
C14 C 0.27500(13) 0.4534(2) 0.35048(8) 0.0229(6) Uani 1 1 d . . . . .
C15 C 0.31113(15) 0.3521(2) 0.39821(10) 0.0339(8) Uani 1 1 d . . . . .
H15 H 0.3158 0.3388 0.4227 0.041 Uiso 1 1 calc R U . . .
C16 C 0.38853(16) 0.5712(2) 0.49438(9) 0.0338(8) Uani 1 1 d . . . . .
H16 H 0.3844 0.5739 0.5191 0.041 Uiso 1 1 calc R U . . .
C17 C 0.45971(14) 0.8546(2) 0.31871(9) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.4945 0.8397 0.3327 0.035 Uiso 1 1 calc R U . . .
C18 C 0.43044(13) 0.8462(2) 0.41867(8) 0.0245(6) Uani 1 1 d . . . . .
C19 C 0.45022(15) 0.9331(2) 0.42999(10) 0.0351(8) Uani 1 1 d . . . . .
H19 H 0.4232 0.9757 0.4391 0.042 Uiso 1 1 calc R U . . .
C20 C 0.33429(16) 1.0717(2) 0.34175(9) 0.0338(8) Uani 1 1 d . . . . .
H20 H 0.3655 1.1137 0.3382 0.041 Uiso 1 1 calc R U . . .
C21 C 0.41236(15) 0.9479(2) 0.27287(9) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.4136 0.9954 0.2557 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1802(2) 0.6593(3) 0.50760(10) 0.0499(10) Uani 1 1 d . . . . .
H22 H 0.1649 0.6755 0.5294 0.060 Uiso 1 1 calc R U . . .
C23 C 0.05702(17) 0.6600(3) 0.37683(12) 0.0516(11) Uani 1 1 d . . . . .
H23 H 0.0455 0.5981 0.3812 0.062 Uiso 1 1 calc R U . . .
C24 C 0.27298(16) 0.9197(2) 0.45362(9) 0.0348(8) Uani 1 1 d . . . . .
H24 H 0.2501 0.9203 0.4318 0.042 Uiso 1 1 calc R U . . .
C25 C 0.19161(14) 0.8916(2) 0.35959(9) 0.0293(7) Uani 1 1 d . . . . .
C26 C 0.24054(19) 0.4765(3) 0.19471(11) 0.0514(11) Uani 1 1 d . . . . .
H26 H 0.2480 0.4595 0.1712 0.062 Uiso 1 1 calc R U . . .
C27 C 0.40865(13) 0.8052(2) 0.32333(8) 0.0243(6) Uani 1 1 d . . . . .
H27 H 0.4082 0.7564 0.3400 0.029 Uiso 1 1 calc R U . . .
C28 C 0.29769(14) 0.3899(2) 0.32704(9) 0.0297(7) Uani 1 1 d . . . . .
H28 H 0.2932 0.4016 0.3024 0.036 Uiso 1 1 calc R U . . .
C29 C 0.44731(14) 0.4343(2) 0.29759(9) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.4756 0.3860 0.2997 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0315(2) 0.4043(3) 0.3277(2) 0.091(2) Uani 1 1 d . . . . .
H30 H -0.0046 0.3749 0.3323 0.109 Uiso 1 1 calc R U . . .
C31 C 0.32740(14) 0.8752(2) 0.45592(8) 0.0263(7) Uani 1 1 d . . . . .
C32 C 0.26353(13) 0.83000(19) 0.28342(8) 0.0214(6) Uani 1 1 d . . . . .
C33 C 0.41856(16) 0.4981(2) 0.48002(9) 0.0357(8) Uani 1 1 d . . . . .
H33 H 0.4360 0.4515 0.4948 0.043 Uiso 1 1 calc R U . . .
C34 C 0.25718(13) 0.4932(2) 0.41358(8) 0.0260(7) Uani 1 1 d . . . . .
C35 C 0.46128(14) 0.9255(2) 0.29411(9) 0.0322(7) Uani 1 1 d . . . . .
H35 H 0.4968 0.9591 0.2920 0.039 Uiso 1 1 calc R U . . .
C36 C 0.20799(15) 0.7059(2) 0.44971(9) 0.0332(7) Uani 1 1 d . . . . .
H36 H 0.2119 0.7525 0.4324 0.040 Uiso 1 1 calc R U . . .
C37 C 0.16476(16) 0.8828(2) 0.26151(10) 0.0380(8) Uani 1 1 d . . . . .
H37 H 0.1835 0.9367 0.2533 0.046 Uiso 1 1 calc R U . . .
C38 C 0.23369(16) 1.0293(2) 0.33223(9) 0.0338(8) Uani 1 1 d . . . . .
H38 H 0.1953 1.0419 0.3220 0.041 Uiso 1 1 calc R U . . .
C39 C 0.42015(15) 0.4581(2) 0.26535(9) 0.0330(7) Uani 1 1 d . . . . .
H39 H 0.4287 0.4239 0.2449 0.040 Uiso 1 1 calc R U . . .
C40 C 0.30068(13) 0.9295(2) 0.36762(8) 0.0226(6) Uani 1 1 d . . . . .
C41 C 0.23536(15) 0.5927(2) 0.23921(9) 0.0319(7) Uani 1 1 d . . . . .
H41 H 0.2398 0.6552 0.2464 0.038 Uiso 1 1 calc R U . . .
C42 C 0.10969(15) 0.7275(2) 0.28532(10) 0.0348(8) Uani 1 1 d . . . . .
H42 H 0.0899 0.6745 0.2935 0.042 Uiso 1 1 calc R U . . .
C43 C 0.21786(14) 0.5267(2) 0.26295(9) 0.0289(7) Uani 1 1 d . . . . .
C44 C 0.25175(19) 0.9633(3) 0.48293(10) 0.0458(10) Uani 1 1 d . . . . .
H44 H 0.2148 0.9941 0.4811 0.055 Uiso 1 1 calc R U . . .
C45 C 0.32653(16) 0.3105(2) 0.33884(11) 0.0354(8) Uani 1 1 d . . . . .
H45 H 0.3417 0.2688 0.3223 0.042 Uiso 1 1 calc R U . . .
C46 C 0.11592(15) 0.6814(3) 0.37668(10) 0.0377(8) Uani 1 1 d . . . . .
H46 H 0.1449 0.6348 0.3809 0.045 Uiso 1 1 calc R U . . .
C47 C 0.37008(13) 0.6386(2) 0.43594(8) 0.0215(6) Uani 1 1 d . . . . .
C48 C 0.09230(17) 0.4852(3) 0.28791(14) 0.0529(11) Uani 1 1 d . . . . .
H48 H 0.0978 0.5092 0.2651 0.063 Uiso 1 1 calc R U . . .
C49 C 0.47107(13) 0.7837(2) 0.40631(8) 0.0242(6) Uani 1 1 d . . . . .
H49 H 0.4586 0.7237 0.3990 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2241(2) 0.4103(3) 0.21804(12) 0.0554(11) Uani 1 1 d . . . . .
H50 H 0.2208 0.3476 0.2108 0.066 Uiso 1 1 calc R U . . .
C51 C 0.38028(14) 0.5317(2) 0.26228(9) 0.0282(7) Uani 1 1 d . . . . .
H51 H 0.3632 0.5479 0.2397 0.034 Uiso 1 1 calc R U . . .
C52 C 0.2845(2) 0.9618(3) 0.51474(11) 0.0517(11) Uani 1 1 d . . . . .
H52 H 0.2697 0.9911 0.5348 0.062 Uiso 1 1 calc R U . . .
C53 C 0.52977(14) 0.8089(2) 0.40464(9) 0.0305(7) Uani 1 1 d . . . . .
H53 H 0.5573 0.7661 0.3962 0.037 Uiso 1 1 calc R U . . .
C54 C 0.42284(15) 0.4939(2) 0.44407(9) 0.0304(7) Uani 1 1 d . . . . .
H54 H 0.4428 0.4431 0.4344 0.036 Uiso 1 1 calc R U . . .
C55 C 0.12750(17) 0.4583(3) 0.34791(13) 0.0499(11) Uani 1 1 d . . . . .
H55 H 0.1573 0.4637 0.3664 0.060 Uiso 1 1 calc R U . . .
C56 C 0.50867(16) 0.9579(3) 0.42806(11) 0.0405(9) Uani 1 1 d . . . . .
H56 H 0.5215 1.0175 0.4356 0.049 Uiso 1 1 calc R U . . .
C57 C 0.01427(18) 0.7271(4) 0.37075(15) 0.0662(14) Uani 1 1 d . . . . .
H57 H -0.0261 0.7104 0.3709 0.079 Uiso 1 1 calc R U . . .
C58 C 0.08919(16) 0.8390(3) 0.36424(12) 0.0453(10) Uani 1 1 d . . . . .
C59 C 0.27848(17) 1.0891(2) 0.32618(10) 0.0378(8) Uani 1 1 d . . . . .
H59 H 0.2716 1.1417 0.3116 0.045 Uiso 1 1 calc R U . . .
C60 C 0.0405(2) 0.4389(4) 0.2948(2) 0.0777(18) Uani 1 1 d . . . . .
H60 H 0.0108 0.4311 0.2764 0.093 Uiso 1 1 calc R U . . .
C61 C 0.39874(13) 0.5623(2) 0.42131(8) 0.0231(6) Uani 1 1 d . . . . .
C62 C 0.0751(2) 0.4128(4) 0.35365(19) 0.0799(19) Uani 1 1 d . . . . .
H62 H 0.0696 0.3871 0.3762 0.096 Uiso 1 1 calc R U . . .
C63 C 0.19924(14) 0.8147(2) 0.27931(9) 0.0257(6) Uani 1 1 d . . . . .
C64 C 0.36013(16) 0.8751(2) 0.48823(9) 0.0351(8) Uani 1 1 d . . . . .
H64 H 0.3975 0.8456 0.4902 0.042 Uiso 1 1 calc R U . . .
C65 C 0.36531(13) 0.5811(2) 0.29147(8) 0.0239(6) Uani 1 1 d . . . . .
H65 H 0.3384 0.6313 0.2891 0.029 Uiso 1 1 calc R U . . .
C66 C 0.10519(17) 0.8737(3) 0.25569(12) 0.0500(11) Uani 1 1 d . . . . .
H66 H 0.0829 0.9206 0.2435 0.060 Uiso 1 1 calc R U . . .
C67 C 0.21778(17) 0.5476(3) 0.46893(9) 0.0362(8) Uani 1 1 d . . . . .
C68 C 0.24265(14) 0.9497(2) 0.35312(8) 0.0263(7) Uani 1 1 d . . . . .
C69 C 0.34484(15) 0.9942(2) 0.36220(9) 0.0276(7) Uani 1 1 d . . . . .
H69 H 0.3832 0.9845 0.3729 0.033 Uiso 1 1 calc R U . . .
C70 C 0.54835(15) 0.8964(3) 0.41521(10) 0.0373(8) Uani 1 1 d . . . . .
H70 H 0.5884 0.9139 0.4136 0.045 Uiso 1 1 calc R U . . .
C71 C 0.07755(17) 0.7955(3) 0.26772(13) 0.0507(11) Uani 1 1 d . . . . .
H71 H 0.0361 0.7887 0.2638 0.061 Uiso 1 1 calc R U . . .
C72 C 0.17141(13) 0.7346(2) 0.29152(8) 0.0249(6) Uani 1 1 d . . . . .
C73 C 0.28152(13) 0.4334(2) 0.38703(9) 0.0260(7) Uani 1 1 d . . . . .
C74 C 0.24633(17) 0.5676(3) 0.20505(10) 0.0432(9) Uani 1 1 d . . . . .
H74 H 0.2578 0.6131 0.1888 0.052 Uiso 1 1 calc R U . . .
C75 C 0.13267(14) 0.7718(3) 0.37026(10) 0.0325(7) Uani 1 1 d . . . . .
C76 C 0.13600(14) 0.4958(2) 0.31505(11) 0.0334(8) Uani 1 1 d . . . . .
S5 S 0.78779(4) 0.55467(6) 0.31584(2) 0.03392(19) Uani 1 1 d . . . . .
S6 S 0.54831(4) 0.29843(6) 0.42301(2) 0.02752(17) Uani 1 1 d . . . . .
P3 P 0.66242(4) 0.42674(6) 0.36462(2) 0.02510(17) Uani 1 1 d . . . . .
N9 N 0.68124(11) 0.48621(19) 0.33136(7) 0.0264(6) Uani 1 1 d . . . . .
N10 N 0.60158(12) 0.37102(19) 0.36660(7) 0.0266(6) Uani 1 1 d . . . . .
N11 N 0.76163(13) 0.6616(2) 0.26207(8) 0.0353(7) Uani 1 1 d . . . . .
N12 N 0.46550(12) 0.19571(18) 0.39291(7) 0.0272(6) Uani 1 1 d . . . . .
C77 C 0.57984(14) 0.3084(2) 0.34176(8) 0.0247(6) Uani 1 1 d . . . . .
C79 C 0.53459(13) 0.2469(2) 0.35080(8) 0.0238(6) Uani 1 1 d . . . . .
C81 C 0.51042(15) 0.1838(2) 0.32564(9) 0.0291(7) Uani 1 1 d . . . . .
H81 H 0.4800 0.1431 0.3320 0.035 Uiso 1 1 calc R U . . .
C82 C 0.51239(13) 0.2430(2) 0.38619(8) 0.0241(6) Uani 1 1 d . . . . .
C83 C 0.44417(18) 0.2163(2) 0.50038(10) 0.0394(9) Uani 1 1 d . . . . .
H83 H 0.4401 0.2206 0.5251 0.047 Uiso 1 1 calc R U . . .
C85 C 0.71455(19) 0.6001(3) 0.44534(10) 0.0463(10) Uani 1 1 d . . . . .
H85 H 0.7507 0.6212 0.4564 0.056 Uiso 1 1 calc R U . . .
C86 C 0.8081(2) 0.2095(3) 0.38171(15) 0.0578(13) Uani 1 1 d . . . . .
H86 H 0.8373 0.1628 0.3850 0.069 Uiso 1 1 calc R U . . .
C87 C 0.40705(16) 0.1584(2) 0.44373(10) 0.0341(8) Uani 1 1 d . . . . .
H87 H 0.3783 0.1253 0.4296 0.041 Uiso 1 1 calc R U . . .
C88 C 0.67419(14) 0.6136(2) 0.29078(8) 0.0262(7) Uani 1 1 d . . . . .
C89 C 0.45484(15) 0.1999(2) 0.42844(8) 0.0278(7) Uani 1 1 d . . . . .
C90 C 0.76037(16) 0.3259(3) 0.34537(11) 0.0397(9) Uani 1 1 d . . . . .
H90 H 0.7572 0.3594 0.3238 0.048 Uiso 1 1 calc R U . . .
C91 C 0.59861(15) 0.3025(2) 0.30705(9) 0.0306(7) Uani 1 1 d . . . . .
H91 H 0.6288 0.3429 0.3001 0.037 Uiso 1 1 calc R U . . .
C92 C 0.86075(19) 0.6972(3) 0.24269(13) 0.0505(11) Uani 1 1 d . . . . .
H92 H 0.8457 0.7325 0.2231 0.061 Uiso 1 1 calc R U . . .
C93 C 0.77178(19) 0.2293(3) 0.40854(13) 0.0507(11) Uani 1 1 d . . . . .
H93 H 0.7761 0.1969 0.4303 0.061 Uiso 1 1 calc R U . . .
C95 C 0.64731(14) 0.5522(2) 0.31411(8) 0.0257(7) Uani 1 1 d . . . . .
C97 C 0.49597(15) 0.2506(2) 0.44942(9) 0.0288(7) Uani 1 1 d . . . . .
C98 C 0.40241(18) 0.1664(2) 0.47957(10) 0.0388(8) Uani 1 1 d . . . . .
H98 H 0.3704 0.1376 0.4903 0.047 Uiso 1 1 calc R U . . .
C99 C 0.55384(15) 0.6302(2) 0.29905(9) 0.0322(7) Uani 1 1 d . . . . .
H99 H 0.5128 0.6358 0.3020 0.039 Uiso 1 1 calc R U . . .
C100 C 0.82248(16) 0.6549(2) 0.26525(11) 0.0379(8) Uani 1 1 d . . . . .
C101 C 0.60938(17) 0.6026(2) 0.44025(9) 0.0359(8) Uani 1 1 d . . . . .
H101 H 0.5730 0.6266 0.4473 0.043 Uiso 1 1 calc R U . . .
C102 C 0.66272(15) 0.5021(2) 0.40269(8) 0.0279(7) Uani 1 1 d . . . . .
C104 C 0.72886(18) 0.2971(2) 0.40353(11) 0.0408(9) Uani 1 1 d . . . . .
H104 H 0.7033 0.3101 0.4218 0.049 Uiso 1 1 calc R U . . .
C105 C 0.58571(14) 0.5631(2) 0.31736(9) 0.0282(7) Uani 1 1 d . . . . .
H105 H 0.5661 0.5229 0.3326 0.034 Uiso 1 1 calc R U . . .
C106 C 0.60977(16) 0.5358(2) 0.41409(9) 0.0304(7) Uani 1 1 d . . . . .
H106 H 0.5735 0.5129 0.4038 0.037 Uiso 1 1 calc R U . . .
C107 C 0.90589(17) 0.5916(3) 0.30011(13) 0.0517(11) Uani 1 1 d . . . . .
H107 H 0.9214 0.5558 0.3194 0.062 Uiso 1 1 calc R U . . .
C108 C 0.71515(17) 0.5354(3) 0.41858(10) 0.0389(8) Uani 1 1 d . . . . .
H108 H 0.7517 0.5136 0.4110 0.047 Uiso 1 1 calc R U . . .
C109 C 0.58059(16) 0.6898(2) 0.27636(10) 0.0361(8) Uani 1 1 d . . . . .
H109 H 0.5583 0.7362 0.2639 0.043 Uiso 1 1 calc R U . . .
C110 C 0.9203(2) 0.6869(3) 0.24930(15) 0.0623(13) Uani 1 1 d . . . . .
H110 H 0.9467 0.7156 0.2342 0.075 Uiso 1 1 calc R U . . .
C111 C 0.64044(15) 0.6807(2) 0.27214(9) 0.0325(7) Uani 1 1 d . . . . .
H111 H 0.6590 0.7206 0.2563 0.039 Uiso 1 1 calc R U . . .
C113 C 0.49105(17) 0.2593(2) 0.48580(9) 0.0339(8) Uani 1 1 d . . . . .
H113 H 0.5191 0.2937 0.5000 0.041 Uiso 1 1 calc R U . . .
C114 C 0.57442(16) 0.2401(2) 0.28304(9) 0.0338(8) Uani 1 1 d . . . . .
H114 H 0.5882 0.2378 0.2599 0.041 Uiso 1 1 calc R U . . .
C115 C 0.94272(19) 0.6353(3) 0.27781(15) 0.0627(14) Uani 1 1 d . . . . .
H115 H 0.9842 0.6299 0.2821 0.075 Uiso 1 1 calc R U . . .
C116 C 0.80251(19) 0.2565(3) 0.35026(13) 0.0541(11) Uani 1 1 d . . . . .
H116 H 0.8274 0.2416 0.3319 0.065 Uiso 1 1 calc R U . . .
C117 C 0.73770(14) 0.6139(2) 0.28665(9) 0.0287(7) Uani 1 1 d . . . . .
C118 C 0.72298(14) 0.3463(2) 0.37194(9) 0.0311(7) Uani 1 1 d . . . . .
C119 C 0.84548(15) 0.6016(3) 0.29354(10) 0.0374(8) Uani 1 1 d . . . . .
C120 C 0.52973(16) 0.1800(2) 0.29229(9) 0.0332(7) Uani 1 1 d . . . . .
H120 H 0.5130 0.1371 0.2756 0.040 Uiso 1 1 calc R U . . .
C121 C 0.66187(19) 0.6341(3) 0.45613(10) 0.0424(9) Uani 1 1 d . . . . .
H121 H 0.6617 0.6789 0.4744 0.051 Uiso 1 1 calc R U . . .
O15S O 0.0892(4) 0.9259(6) 0.4942(3) 0.198(3) Uiso 1 1 d . . . . .
C16S C 0.0610(6) 0.8641(10) 0.5191(4) 0.200(5) Uiso 1 1 d . . . . .
H16A H 0.0903 0.8228 0.5313 0.240 Uiso 1 1 calc R U . . .
H16B H 0.0405 0.8999 0.5369 0.240 Uiso 1 1 calc R U . . .
C17S C 0.0218(7) 0.8150(11) 0.4979(5) 0.235(7) Uiso 1 1 d . . . . .
H17A H -0.0188 0.8322 0.5033 0.283 Uiso 1 1 calc R U . . .
H17B H 0.0270 0.7482 0.5028 0.283 Uiso 1 1 calc R U . . .
C18S C 0.0293(6) 0.8313(10) 0.4620(4) 0.204(5) Uiso 1 1 d . . . . .
H18A H -0.0095 0.8378 0.4490 0.244 Uiso 1 1 calc R U . . .
H18B H 0.0507 0.7792 0.4517 0.244 Uiso 1 1 calc R U . . .
C19S C 0.0629(5) 0.9156(9) 0.4595(3) 0.183(5) Uiso 1 1 d . . . . .
H19A H 0.0931 0.9096 0.4420 0.220 Uiso 1 1 calc R U . . .
H19B H 0.0369 0.9685 0.4530 0.220 Uiso 1 1 calc R U . . .
O20S O 0.0115(3) 0.5197(5) 0.1529(2) 0.165(2) Uiso 1 1 d . . . . .
C21S C 0.0118(5) 0.6107(8) 0.1380(3) 0.174(4) Uiso 1 1 d . . . . .
H21A H -0.0284 0.6305 0.1299 0.209 Uiso 1 1 calc R U . . .
H21B H 0.0377 0.6136 0.1180 0.209 Uiso 1 1 calc R U . . .
C22S C 0.0352(5) 0.6676(7) 0.1676(3) 0.153(4) Uiso 1 1 d . . . . .
H22A H 0.0026 0.6976 0.1795 0.184 Uiso 1 1 calc R U . . .
H22B H 0.0616 0.7163 0.1592 0.184 Uiso 1 1 calc R U . . .
C23S C 0.0682(4) 0.6049(7) 0.1920(3) 0.147(3) Uiso 1 1 d . . . . .
H23A H 0.1076 0.5903 0.1838 0.177 Uiso 1 1 calc R U . . .
H23B H 0.0726 0.6312 0.2161 0.177 Uiso 1 1 calc R U . . .
C24S C 0.0310(4) 0.5258(7) 0.1909(3) 0.150(3) Uiso 1 1 d . . . . .
H24A H -0.0030 0.5345 0.2057 0.180 Uiso 1 1 calc R U . . .
H24B H 0.0529 0.4697 0.1988 0.180 Uiso 1 1 calc R U . . .
O39S O 0.1697(3) 0.2113(5) 0.3887(2) 0.120(3) Uiso 0.719(6) 1 d D . P A 1
C40S C 0.1174(4) 0.2329(8) 0.4074(3) 0.104(3) Uiso 0.719(6) 1 d D . P A 1
H40A H 0.1011 0.2939 0.4002 0.125 Uiso 0.719(6) 1 calc R U P A 1
H40B H 0.0866 0.1852 0.4031 0.125 Uiso 0.719(6) 1 calc R U P A 1
C41S C 0.1374(6) 0.2336(12) 0.4415(4) 0.164(6) Uiso 0.719(6) 1 d D . P A 1
H41A H 0.1116 0.1948 0.4555 0.196 Uiso 0.719(6) 1 calc R U P A 1
H41B H 0.1365 0.2974 0.4508 0.196 Uiso 0.719(6) 1 calc R U P A 1
C42S C 0.2033(6) 0.1949(10) 0.4451(3) 0.143(5) Uiso 0.719(6) 1 d D . P A 1
H42A H 0.2325 0.2454 0.4484 0.172 Uiso 0.719(6) 1 calc R U P A 1
H42B H 0.2088 0.1503 0.4648 0.172 Uiso 0.719(6) 1 calc R U P A 1
C43S C 0.2068(4) 0.1524(6) 0.4129(2) 0.075(2) Uiso 0.719(6) 1 d D . P A 1
H43A H 0.1912 0.0886 0.4134 0.090 Uiso 0.719(6) 1 calc R U P A 1
H43B H 0.2480 0.1506 0.4058 0.090 Uiso 0.719(6) 1 calc R U P A 1
O44S O 0.1408(12) 0.2518(15) 0.5888(8) 0.180(8) Uiso 0.281(6) 1 d G . P A 2
C45S C 0.1559(14) 0.225(2) 0.6245(7) 0.180(8) Uiso 0.281(6) 1 d G . P A 2
H45A H 0.1374 0.2668 0.6412 0.216 Uiso 0.281(6) 1 calc R U P A 2
H45B H 0.1991 0.2264 0.6294 0.216 Uiso 0.281(6) 1 calc R U P A 2
C46S C 0.1326(17) 0.126(2) 0.6284(7) 0.180(8) Uiso 0.281(6) 1 d G . P A 2
H46A H 0.0913 0.1261 0.6353 0.216 Uiso 0.281(6) 1 calc R U P A 2
H46B H 0.1573 0.0904 0.6459 0.216 Uiso 0.281(6) 1 calc R U P A 2
C47S C 0.1373(16) 0.0879(15) 0.5910(9) 0.180(8) Uiso 0.281(6) 1 d G . P A 2
H47A H 0.1777 0.0660 0.5873 0.216 Uiso 0.281(6) 1 calc R U P A 2
H47B H 0.1090 0.0367 0.5861 0.216 Uiso 0.281(6) 1 calc R U P A 2
C48S C 0.1214(13) 0.173(2) 0.5683(6) 0.180(8) Uiso 0.281(6) 1 d G . P A 2
H48A H 0.1415 0.1705 0.5460 0.216 Uiso 0.281(6) 1 calc R U P A 2
H48B H 0.0783 0.1757 0.5628 0.216 Uiso 0.281(6) 1 calc R U P A 2
C1S C 0.67035(17) 0.8586(3) 0.36571(10) 0.0385(8) Uani 1 1 d . . . . .
C2S C 0.70007(16) 0.9195(3) 0.38937(9) 0.0368(8) Uani 1 1 d . . . . .
H2S H 0.7285 0.8960 0.4064 0.044 Uiso 1 1 calc R U . . .
C3S C 0.68862(19) 1.0125(3) 0.38826(11) 0.0460(10) Uani 1 1 d . . . . .
H3S H 0.7091 1.0525 0.4046 0.055 Uiso 1 1 calc R U . . .
C4S C 0.6478(2) 1.0486(3) 0.36375(12) 0.0535(11) Uani 1 1 d . . . . .
H4S H 0.6400 1.1131 0.3630 0.064 Uiso 1 1 calc R U . . .
C5S C 0.61847(19) 0.9893(3) 0.34019(12) 0.0525(11) Uani 1 1 d . . . . .
H5S H 0.5900 1.0132 0.3233 0.063 Uiso 1 1 calc R U . . .
C6S C 0.62996(16) 0.8972(3) 0.34105(10) 0.0444(10) Uani 1 1 d . . . . .
H6S H 0.6098 0.8581 0.3243 0.053 Uiso 1 1 calc R U . . .
C7S C 0.6828(2) 0.7569(3) 0.36671(13) 0.0593(12) Uani 1 1 d . . . . .
H7SA H 0.7170 0.7437 0.3530 0.089 Uiso 1 1 calc R U . . .
H7SB H 0.6484 0.7232 0.3566 0.089 Uiso 1 1 calc R U . . .
H7SC H 0.6913 0.7374 0.3912 0.089 Uiso 1 1 calc R U . . .
C8S C -0.0073(3) 0.4865(5) 0.44112(18) 0.0891(18) Uiso 1 1 d . . . . .
C9S C -0.0491(3) 0.5477(6) 0.43222(19) 0.104(2) Uiso 1 1 d . . . . .
H9S H -0.0444 0.6106 0.4390 0.125 Uiso 1 1 calc R U . . .
C10S C -0.1014(3) 0.5184(6) 0.4123(2) 0.106(2) Uiso 1 1 d . . . . .
H10S H -0.1304 0.5624 0.4046 0.127 Uiso 1 1 calc R U . . .
C11S C -0.1090(3) 0.4304(5) 0.40463(17) 0.0881(18) Uiso 1 1 d . . . . .
H11S H -0.1444 0.4112 0.3922 0.106 Uiso 1 1 calc R U . . .
C12S C -0.0680(3) 0.3677(6) 0.41399(19) 0.100(2) Uiso 1 1 d . . . . .
H12S H -0.0744 0.3046 0.4081 0.120 Uiso 1 1 calc R U . . .
C13S C -0.0168(4) 0.3942(6) 0.4321(2) 0.109(2) Uiso 1 1 d . . . . .
H13S H 0.0124 0.3493 0.4385 0.131 Uiso 1 1 calc R U . . .
C14S C 0.0505(4) 0.5139(7) 0.4612(2) 0.146(3) Uiso 1 1 d . . . . .
H14A H 0.0838 0.4902 0.4487 0.219 Uiso 1 1 calc R U . . .
H14B H 0.0516 0.4876 0.4850 0.219 Uiso 1 1 calc R U . . .
H14C H 0.0530 0.5814 0.4627 0.219 Uiso 1 1 calc R U . . .
C25S C 0.1441(3) 0.1755(5) 0.61127(16) 0.095(3) Uiso 0.719(6) 1 d G . P A 1
C26S C 0.1282(4) 0.0832(5) 0.6071(2) 0.115(4) Uiso 0.719(6) 1 d G . P A 1
H26S H 0.1179 0.0480 0.6269 0.138 Uiso 0.719(6) 1 calc R U P A 1
C27S C 0.1275(4) 0.0424(4) 0.5740(3) 0.164(6) Uiso 0.719(6) 1 d G . P A 1
H27S H 0.1166 -0.0206 0.5711 0.197 Uiso 0.719(6) 1 calc R U P A 1
C28S C 0.1425(4) 0.0939(6) 0.54500(18) 0.142(5) Uiso 0.719(6) 1 d G . P A 1
H28S H 0.1420 0.0661 0.5224 0.170 Uiso 0.719(6) 1 calc R U P A 1
C29S C 0.1584(3) 0.1862(6) 0.54916(17) 0.120(4) Uiso 0.719(6) 1 d G . P A 1
H29S H 0.1687 0.2214 0.5294 0.143 Uiso 0.719(6) 1 calc R U P A 1
C30S C 0.1592(3) 0.2270(4) 0.5823(2) 0.110(4) Uiso 0.719(6) 1 d G . P A 1
H30S H 0.1700 0.2901 0.5851 0.132 Uiso 0.719(6) 1 calc R U P A 1
C31S C 0.1466(6) 0.2066(9) 0.6444(3) 0.127(4) Uiso 0.719(6) 1 d . . P A 1
H31A H 0.1199 0.1703 0.6582 0.190 Uiso 0.719(6) 1 calc R U P A 1
H31B H 0.1349 0.2717 0.6446 0.190 Uiso 0.719(6) 1 calc R U P A 1
H31C H 0.1870 0.2004 0.6547 0.190 Uiso 0.719(6) 1 calc R U P A 1
C34S C 0.1170(15) 0.263(2) 0.4844(10) 0.231(11) Uiso 0.281(6) 1 d G . P A 2
H34S H 0.0825 0.2966 0.4891 0.278 Uiso 0.281(6) 1 calc R U P A 2
C35S C 0.1655(19) 0.264(2) 0.5086(8) 0.231(11) Uiso 0.281(6) 1 d G . P A 2
H35S H 0.1640 0.2987 0.5297 0.278 Uiso 0.281(6) 1 calc R U P A 2
C36S C 0.2160(15) 0.215(2) 0.5017(8) 0.231(11) Uiso 0.281(6) 1 d G . P A 2
H36S H 0.2490 0.2155 0.5182 0.278 Uiso 0.281(6) 1 calc R U P A 2
C37S C 0.2180(11) 0.164(2) 0.4708(9) 0.231(11) Uiso 0.281(6) 1 d DG . P A 2
H37S H 0.2526 0.1303 0.4661 0.278 Uiso 0.281(6) 1 calc R U P A 2
C32S C 0.1696(13) 0.163(2) 0.4466(7) 0.231(11) Uiso 0.281(6) 1 d DG . P A 2
C33S C 0.1191(12) 0.212(2) 0.4534(9) 0.231(11) Uiso 0.281(6) 1 d DG . P A 2
H33S H 0.0860 0.2114 0.4369 0.278 Uiso 0.281(6) 1 calc R U P A 2
C38S C 0.1640(19) 0.091(3) 0.4215(10) 0.231(11) Uiso 0.281(6) 1 d D . P A 2
H38A H 0.1890 0.1037 0.4020 0.347 Uiso 0.281(6) 1 calc R U P A 2
H38B H 0.1228 0.0859 0.4125 0.347 Uiso 0.281(6) 1 calc R U P A 2
H38C H 0.1763 0.0322 0.4327 0.347 Uiso 0.281(6) 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
Gd1 N1 2.493(2) . ?
Gd1 N2 2.448(2) . ?
Gd1 N3 2.616(2) . ?
Gd1 N4 2.635(3) . ?
Gd1 N5 2.452(2) . ?
Gd1 N6 2.467(2) . ?
Gd1 N7 2.631(2) . ?
Gd1 N8 2.595(3) . ?
S1 C3 1.722(3) . ?
S1 C32 1.738(3) . ?
S2 C34 1.753(3) . ?
S2 C67 1.724(4) . ?
S3 C10 1.724(3) . ?
S3 C11 1.748(3) . ?
S4 C25 1.754(3) . ?
S4 C58 1.726(4) . ?
P1 N1 1.604(2) . ?
P1 N2 1.602(3) . ?
P1 C43 1.813(3) . ?
P1 C76 1.822(3) . ?
P2 N5 1.604(2) . ?
P2 N6 1.608(3) . ?
P2 C18 1.811(3) . ?
P2 C31 1.814(3) . ?
N1 C72 1.385(4) . ?
N2 C14 1.387(4) . ?
N3 C1 1.401(4) . ?
N3 C32 1.317(4) . ?
N4 C7 1.401(4) . ?
N4 C34 1.318(4) . ?
N5 C47 1.393(4) . ?
N6 C40 1.383(4) . ?
N7 C8 1.400(4) . ?
N7 C11 1.320(4) . ?
N8 C25 1.319(4) . ?
N8 C75 1.402(4) . ?
C1 C3 1.400(4) . ?
C1 C27 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C52 1.380(6) . ?
C2 C64 1.391(5) . ?
C3 C21 1.396(4) . ?
C4 H4 0.9500 . ?
C4 C22 1.392(6) . ?
C4 C36 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C16 1.385(5) . ?
C5 C47 1.409(4) . ?
C6 H6 0.9500 . ?
C6 C22 1.372(6) . ?
C6 C67 1.399(5) . ?
C7 C36 1.395(5) . ?
C7 C67 1.396(5) . ?
C8 C10 1.399(4) . ?
C8 C65 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C57 1.370(7) . ?
C9 C58 1.403(6) . ?
C10 C29 1.390(5) . ?
C11 C61 1.473(4) . ?
C12 H12 0.9500 . ?
C12 C15 1.379(5) . ?
C12 C45 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C43 1.395(5) . ?
C13 C50 1.386(6) . ?
C14 C28 1.399(4) . ?
C14 C73 1.418(4) . ?
C15 H15 0.9500 . ?
C15 C73 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C33 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C27 1.383(4) . ?
C17 C35 1.391(5) . ?
C18 C19 1.396(4) . ?
C18 C49 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C56 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C59 1.390(5) . ?
C20 C69 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C35 1.373(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C46 1.375(5) . ?
C23 C57 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C31 1.393(5) . ?
C24 C44 1.392(5) . ?
C25 C68 1.466(5) . ?
C26 H26 0.9500 . ?
C26 C50 1.373(6) . ?
C26 C74 1.380(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C45 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C39 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C60 1.375(9) . ?
C30 C62 1.359(9) . ?
C31 C64 1.397(5) . ?
C32 C63 1.477(4) . ?
C33 H33 0.9500 . ?
C33 C54 1.377(5) . ?
C34 C73 1.462(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C63 1.407(4) . ?
C37 C66 1.365(5) . ?
C38 H38 0.9500 . ?
C38 C59 1.366(5) . ?
C38 C68 1.407(4) . ?
C39 H39 0.9500 . ?
C39 C51 1.399(5) . ?
C40 C68 1.429(4) . ?
C40 C69 1.397(4) . ?
C41 H41 0.9500 . ?
C41 C43 1.389(5) . ?
C41 C74 1.385(5) . ?
C42 H42 0.9500 . ?
C42 C71 1.375(5) . ?
C42 C72 1.412(4) . ?
C44 H44 0.9500 . ?
C44 C52 1.381(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C75 1.388(5) . ?
C47 C61 1.413(4) . ?
C48 H48 0.9500 . ?
C48 C60 1.392(6) . ?
C48 C76 1.397(5) . ?
C49 H49 0.9500 . ?
C49 C53 1.388(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C65 1.380(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C70 1.386(5) . ?
C54 H54 0.9500 . ?
C54 C61 1.404(4) . ?
C55 H55 0.9500 . ?
C55 C62 1.390(6) . ?
C55 C76 1.386(6) . ?
C56 H56 0.9500 . ?
C56 C70 1.378(5) . ?
C57 H57 0.9500 . ?
C58 C75 1.396(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C63 C72 1.413(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C71 1.386(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C74 H74 0.9500 . ?
S5 C117 1.763(4) . ?
S5 C119 1.741(4) . ?
S6 C82 1.770(3) . ?
S6 C97 1.745(3) . ?
P3 N9 1.609(3) . ?
P3 N10 1.606(3) . ?
P3 C102 1.812(3) . ?
P3 C118 1.811(3) . ?
N9 C95 1.370(4) . ?
N10 C77 1.379(4) . ?
N11 C100 1.385(5) . ?
N11 C117 1.307(4) . ?
N12 C82 1.305(4) . ?
N12 C89 1.388(4) . ?
C77 C79 1.418(4) . ?
C77 C91 1.413(4) . ?
C79 C81 1.410(4) . ?
C79 C82 1.466(4) . ?
C81 H81 0.9500 . ?
C81 C120 1.368(5) . ?
C83 H83 0.9500 . ?
C83 C98 1.399(6) . ?
C83 C113 1.379(5) . ?
C85 H85 0.9500 . ?
C85 C108 1.383(5) . ?
C85 C121 1.380(6) . ?
C86 H86 0.9500 . ?
C86 C93 1.381(7) . ?
C86 C116 1.375(7) . ?
C87 H87 0.9500 . ?
C87 C89 1.398(5) . ?
C87 C98 1.378(5) . ?
C88 C95 1.419(5) . ?
C88 C111 1.403(5) . ?
C88 C117 1.461(4) . ?
C89 C97 1.399(5) . ?
C90 H90 0.9500 . ?
C90 C116 1.393(5) . ?
C90 C118 1.390(5) . ?
C91 H91 0.9500 . ?
C91 C114 1.376(5) . ?
C92 H92 0.9500 . ?
C92 C100 1.399(5) . ?
C92 C110 1.370(6) . ?
C93 H93 0.9500 . ?
C93 C104 1.388(5) . ?
C95 C105 1.422(4) . ?
C97 C113 1.400(5) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C105 1.376(5) . ?
C99 C109 1.386(5) . ?
C100 C119 1.399(6) . ?
C101 H101 0.9500 . ?
C101 C106 1.386(5) . ?
C101 C121 1.382(5) . ?
C102 C106 1.392(5) . ?
C102 C108 1.389(5) . ?
C104 H104 0.9500 . ?
C104 C118 1.396(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C115 1.380(6) . ?
C107 C119 1.388(5) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C109 C111 1.386(5) . ?
C110 H110 0.9500 . ?
C110 C115 1.388(7) . ?
C111 H111 0.9500 . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C120 1.398(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
O15S C16S 1.477(13) . ?
O15S C19S 1.421(12) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C16S C17S 1.364(16) . ?
C17S H17A 0.9900 . ?
C17S H17B 0.9900 . ?
C17S C18S 1.405(17) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C18S C19S 1.443(15) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
O20S C21S 1.434(12) . ?
O20S C24S 1.487(10) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C21S C22S 1.469(13) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.472(12) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C23S C24S 1.422(12) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
O39S C40S 1.456(10) . ?
O39S C43S 1.480(9) . ?
C40S H40A 0.9900 . ?
C40S H40B 0.9900 . ?
C40S C41S 1.346(13) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C41S C42S 1.598(13) . ?
C42S H42A 0.9900 . ?
C42S H42B 0.9900 . ?
C42S C43S 1.376(12) . ?
C43S H43A 0.9900 . ?
C43S H43B 0.9900 . ?
O44S C45S 1.4347 . ?
O44S C48S 1.4368 . ?
C45S H45A 0.9900 . ?
C45S H45B 0.9900 . ?
C45S C46S 1.5320 . ?
C46S H46A 0.9900 . ?
C46S H46B 0.9900 . ?
C46S C47S 1.5359 . ?
C47S H47A 0.9900 . ?
C47S H47B 0.9900 . ?
C47S C48S 1.5322 . ?
C48S H48A 0.9900 . ?
C48S H48B 0.9900 . ?
C1S C2S 1.403(5) . ?
C1S C6S 1.390(5) . ?
C1S C7S 1.498(6) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.371(6) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.377(6) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.383(6) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.359(6) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.329(9) . ?
C8S C13S 1.394(10) . ?
C8S C14S 1.531(10) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.434(9) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.315(9) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.333(9) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.370(9) . ?
C13S H13S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C25S C26S 1.3900 . ?
C25S C30S 1.3900 . ?
C25S C31S 1.335(12) . ?
C26S H26S 0.9500 . ?
C26S C27S 1.3900 . ?
C27S H27S 0.9500 . ?
C27S C28S 1.3900 . ?
C28S H28S 0.9500 . ?
C28S C29S 1.3900 . ?
C29S H29S 0.9500 . ?
C29S C30S 1.3900 . ?
C30S H30S 0.9500 . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
C34S H34S 0.9500 . ?
C34S C35S 1.3900 . ?
C34S C33S 1.3900 . ?
C35S H35S 0.9500 . ?
C35S C36S 1.3900 . ?
C36S H36S 0.9500 . ?
C36S C37S 1.3900 . ?
C37S H37S 0.9500 . ?
C37S C32S 1.3900 . ?
C32S C33S 1.3900 . ?
C32S C38S 1.416(19) . ?
C33S H33S 0.9500 . ?
C38S H38A 0.9800 . ?
C38S H38B 0.9800 . ?
C38S H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Gd1 N3 67.75(8) . . ?
N1 Gd1 N4 104.95(8) . . ?
N1 Gd1 N7 114.74(8) . . ?
N1 Gd1 N8 69.85(8) . . ?
N2 Gd1 N1 58.48(8) . . ?
N2 Gd1 N3 106.69(8) . . ?
N2 Gd1 N4 67.47(8) . . ?
N2 Gd1 N5 119.63(8) . . ?
N2 Gd1 N6 177.54(8) . . ?
N2 Gd1 N7 71.49(8) . . ?
N2 Gd1 N8 114.56(8) . . ?
N3 Gd1 N4 172.63(8) . . ?
N3 Gd1 N7 92.20(7) . . ?
N5 Gd1 N1 174.03(8) . . ?
N5 Gd1 N3 117.80(8) . . ?
N5 Gd1 N4 69.54(8) . . ?
N5 Gd1 N6 58.66(8) . . ?
N5 Gd1 N7 68.30(8) . . ?
N5 Gd1 N8 107.52(8) . . ?
N6 Gd1 N1 123.42(8) . . ?
N6 Gd1 N3 73.39(8) . . ?
N6 Gd1 N4 112.65(8) . . ?
N6 Gd1 N7 106.05(8) . . ?
N6 Gd1 N8 67.90(8) . . ?
N7 Gd1 N4 90.12(8) . . ?
N8 Gd1 N3 85.96(8) . . ?
N8 Gd1 N4 92.43(8) . . ?
N8 Gd1 N7 173.95(8) . . ?
C3 S1 C32 89.86(14) . . ?
C67 S2 C34 90.29(16) . . ?
C10 S3 C11 90.15(15) . . ?
C58 S4 C25 90.18(17) . . ?
N1 P1 C43 109.71(15) . . ?
N1 P1 C76 119.30(14) . . ?
N2 P1 N1 97.68(13) . . ?
N2 P1 C43 119.96(14) . . ?
N2 P1 C76 108.86(15) . . ?
C43 P1 C76 102.42(16) . . ?
N5 P2 N6 97.19(13) . . ?
N5 P2 C18 109.97(14) . . ?
N5 P2 C31 118.76(14) . . ?
N6 P2 C18 119.43(14) . . ?
N6 P2 C31 109.30(14) . . ?
C18 P2 C31 103.11(15) . . ?
P1 N1 Gd1 100.96(11) . . ?
C72 N1 Gd1 129.91(19) . . ?
C72 N1 P1 129.1(2) . . ?
P1 N2 Gd1 102.86(11) . . ?
C14 N2 Gd1 127.39(19) . . ?
C14 N2 P1 129.6(2) . . ?
C1 N3 Gd1 120.71(18) . . ?
C32 N3 Gd1 127.1(2) . . ?
C32 N3 C1 110.0(2) . . ?
C7 N4 Gd1 123.4(2) . . ?
C34 N4 Gd1 124.2(2) . . ?
C34 N4 C7 111.0(3) . . ?
P2 N5 Gd1 102.45(12) . . ?
C47 N5 Gd1 129.29(19) . . ?
C47 N5 P2 128.2(2) . . ?
P2 N6 Gd1 101.69(12) . . ?
C40 N6 Gd1 127.63(19) . . ?
C40 N6 P2 130.2(2) . . ?
C8 N7 Gd1 120.70(18) . . ?
C11 N7 Gd1 125.89(19) . . ?
C11 N7 C8 110.5(2) . . ?
C25 N8 Gd1 124.0(2) . . ?
C25 N8 C75 110.9(3) . . ?
C75 N8 Gd1 122.8(2) . . ?
C3 C1 N3 115.0(3) . . ?
C27 C1 N3 125.8(3) . . ?
C27 C1 C3 119.2(3) . . ?
C52 C2 H2 120.0 . . ?
C52 C2 C64 119.9(4) . . ?
C64 C2 H2 120.0 . . ?
C1 C3 S1 109.6(2) . . ?
C21 C3 S1 128.2(2) . . ?
C21 C3 C1 122.2(3) . . ?
C22 C4 H4 119.3 . . ?
C36 C4 H4 119.3 . . ?
C36 C4 C22 121.4(4) . . ?
C16 C5 H5 119.2 . . ?
C16 C5 C47 121.6(3) . . ?
C47 C5 H5 119.2 . . ?
C22 C6 H6 120.9 . . ?
C22 C6 C67 118.2(4) . . ?
C67 C6 H6 120.9 . . ?
C36 C7 N4 125.5(3) . . ?
C36 C7 C67 119.4(3) . . ?
C67 C7 N4 115.0(3) . . ?
C10 C8 N7 115.2(3) . . ?
C65 C8 N7 125.5(3) . . ?
C65 C8 C10 119.2(3) . . ?
C57 C9 H9 121.1 . . ?
C57 C9 C58 117.8(4) . . ?
C58 C9 H9 121.1 . . ?
C8 C10 S3 109.4(2) . . ?
C29 C10 S3 127.9(2) . . ?
C29 C10 C8 122.5(3) . . ?
N7 C11 S3 114.6(2) . . ?
N7 C11 C61 128.6(3) . . ?
C61 C11 S3 116.7(2) . . ?
C15 C12 H12 120.3 . . ?
C15 C12 C45 119.3(3) . . ?
C45 C12 H12 120.3 . . ?
C43 C13 H13 120.0 . . ?
C50 C13 H13 120.0 . . ?
C50 C13 C43 120.0(4) . . ?
N2 C14 C28 122.1(3) . . ?
N2 C14 C73 119.6(3) . . ?
C28 C14 C73 118.0(3) . . ?
C12 C15 H15 119.2 . . ?
C12 C15 C73 121.5(3) . . ?
C73 C15 H15 119.2 . . ?
C5 C16 H16 120.0 . . ?
C5 C16 C33 120.0(3) . . ?
C33 C16 H16 120.0 . . ?
C27 C17 H17 119.2 . . ?
C27 C17 C35 121.5(3) . . ?
C35 C17 H17 119.2 . . ?
C19 C18 P2 120.9(3) . . ?
C49 C18 P2 120.2(2) . . ?
C49 C18 C19 118.8(3) . . ?
C18 C19 H19 119.7 . . ?
C56 C19 C18 120.7(3) . . ?
C56 C19 H19 119.7 . . ?
C59 C20 H20 119.6 . . ?
C69 C20 H20 119.6 . . ?
C69 C20 C59 120.8(3) . . ?
C3 C21 H21 121.3 . . ?
C35 C21 C3 117.4(3) . . ?
C35 C21 H21 121.3 . . ?
C4 C22 H22 119.6 . . ?
C6 C22 C4 120.7(4) . . ?
C6 C22 H22 119.6 . . ?
C46 C23 H23 119.5 . . ?
C46 C23 C57 121.0(4) . . ?
C57 C23 H23 119.5 . . ?
C31 C24 H24 119.7 . . ?
C44 C24 H24 119.7 . . ?
C44 C24 C31 120.6(3) . . ?
N8 C25 S4 114.3(3) . . ?
N8 C25 C68 128.4(3) . . ?
C68 C25 S4 117.3(2) . . ?
C50 C26 H26 119.7 . . ?
C50 C26 C74 120.5(4) . . ?
C74 C26 H26 119.7 . . ?
C1 C27 H27 120.8 . . ?
C17 C27 C1 118.4(3) . . ?
C17 C27 H27 120.8 . . ?
C14 C28 H28 119.2 . . ?
C45 C28 C14 121.6(3) . . ?
C45 C28 H28 119.2 . . ?
C10 C29 H29 121.4 . . ?
C39 C29 C10 117.3(3) . . ?
C39 C29 H29 121.4 . . ?
C60 C30 H30 120.5 . . ?
C62 C30 H30 120.5 . . ?
C62 C30 C60 119.0(4) . . ?
C24 C31 P2 119.3(3) . . ?
C24 C31 C64 118.6(3) . . ?
C64 C31 P2 122.0(3) . . ?
N3 C32 S1 115.4(2) . . ?
N3 C32 C63 127.9(3) . . ?
C63 C32 S1 116.6(2) . . ?
C16 C33 H33 120.3 . . ?
C54 C33 C16 119.3(3) . . ?
C54 C33 H33 120.3 . . ?
N4 C34 S2 114.2(2) . . ?
N4 C34 C73 128.4(3) . . ?
C73 C34 S2 117.4(2) . . ?
C17 C35 H35 119.4 . . ?
C21 C35 C17 121.1(3) . . ?
C21 C35 H35 119.4 . . ?
C4 C36 C7 118.6(3) . . ?
C4 C36 H36 120.7 . . ?
C7 C36 H36 120.7 . . ?
C63 C37 H37 119.0 . . ?
C66 C37 H37 119.0 . . ?
C66 C37 C63 121.9(3) . . ?
C59 C38 H38 119.0 . . ?
C59 C38 C68 122.0(3) . . ?
C68 C38 H38 119.0 . . ?
C29 C39 H39 119.5 . . ?
C29 C39 C51 121.0(3) . . ?
C51 C39 H39 119.5 . . ?
N6 C40 C68 118.5(3) . . ?
N6 C40 C69 123.8(3) . . ?
C69 C40 C68 117.4(3) . . ?
C43 C41 H41 119.9 . . ?
C74 C41 H41 119.9 . . ?
C74 C41 C43 120.3(3) . . ?
C71 C42 H42 119.2 . . ?
C71 C42 C72 121.5(3) . . ?
C72 C42 H42 119.2 . . ?
C13 C43 P1 120.4(3) . . ?
C41 C43 P1 120.4(3) . . ?
C41 C43 C13 119.2(3) . . ?
C24 C44 H44 120.0 . . ?
C52 C44 C24 120.0(4) . . ?
C52 C44 H44 120.0 . . ?
C12 C45 C28 120.5(3) . . ?
C12 C45 H45 119.7 . . ?
C28 C45 H45 119.7 . . ?
C23 C46 H46 120.3 . . ?
C23 C46 C75 119.4(4) . . ?
C75 C46 H46 120.3 . . ?
N5 C47 C5 121.2(3) . . ?
N5 C47 C61 120.5(3) . . ?
C5 C47 C61 118.2(3) . . ?
C60 C48 H48 120.5 . . ?
C60 C48 C76 119.0(5) . . ?
C76 C48 H48 120.5 . . ?
C18 C49 H49 119.9 . . ?
C53 C49 C18 120.1(3) . . ?
C53 C49 H49 119.9 . . ?
C13 C50 H50 120.0 . . ?
C26 C50 C13 120.1(4) . . ?
C26 C50 H50 120.0 . . ?
C39 C51 H51 119.4 . . ?
C65 C51 C39 121.2(3) . . ?
C65 C51 H51 119.4 . . ?
C2 C52 C44 120.3(4) . . ?
C2 C52 H52 119.9 . . ?
C44 C52 H52 119.9 . . ?
C49 C53 H53 119.9 . . ?
C70 C53 C49 120.3(3) . . ?
C70 C53 H53 119.9 . . ?
C33 C54 H54 118.9 . . ?
C33 C54 C61 122.1(3) . . ?
C61 C54 H54 118.9 . . ?
C62 C55 H55 120.2 . . ?
C76 C55 H55 120.2 . . ?
C76 C55 C62 119.6(5) . . ?
C19 C56 H56 119.9 . . ?
C70 C56 C19 120.2(3) . . ?
C70 C56 H56 119.9 . . ?
C9 C57 C23 121.3(4) . . ?
C9 C57 H57 119.4 . . ?
C23 C57 H57 119.4 . . ?
C9 C58 S4 129.0(3) . . ?
C75 C58 S4 109.5(3) . . ?
C75 C58 C9 121.4(4) . . ?
C20 C59 H59 120.6 . . ?
C38 C59 C20 118.9(3) . . ?
C38 C59 H59 120.6 . . ?
C30 C60 C48 121.4(5) . . ?
C30 C60 H60 119.3 . . ?
C48 C60 H60 119.3 . . ?
C47 C61 C11 123.3(3) . . ?
C54 C61 C11 118.0(3) . . ?
C54 C61 C47 118.7(3) . . ?
C30 C62 C55 121.5(6) . . ?
C30 C62 H62 119.2 . . ?
C55 C62 H62 119.2 . . ?
C37 C63 C32 117.7(3) . . ?
C37 C63 C72 119.1(3) . . ?
C72 C63 C32 123.2(3) . . ?
C2 C64 C31 120.6(3) . . ?
C2 C64 H64 119.7 . . ?
C31 C64 H64 119.7 . . ?
C8 C65 H65 120.6 . . ?
C51 C65 C8 118.7(3) . . ?
C51 C65 H65 120.6 . . ?
C37 C66 H66 120.3 . . ?
C37 C66 C71 119.4(3) . . ?
C71 C66 H66 120.3 . . ?
C6 C67 S2 129.0(3) . . ?
C7 C67 S2 109.5(3) . . ?
C7 C67 C6 121.6(4) . . ?
C38 C68 C25 118.4(3) . . ?
C38 C68 C40 119.0(3) . . ?
C40 C68 C25 122.6(3) . . ?
C20 C69 C40 121.8(3) . . ?
C20 C69 H69 119.1 . . ?
C40 C69 H69 119.1 . . ?
C53 C70 H70 120.1 . . ?
C56 C70 C53 119.9(3) . . ?
C56 C70 H70 120.1 . . ?
C42 C71 C66 120.5(3) . . ?
C42 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
N1 C72 C42 122.1(3) . . ?
N1 C72 C63 120.1(3) . . ?
C42 C72 C63 117.7(3) . . ?
C14 C73 C34 122.3(3) . . ?
C15 C73 C14 119.0(3) . . ?
C15 C73 C34 118.6(3) . . ?
C26 C74 C41 119.8(4) . . ?
C26 C74 H74 120.1 . . ?
C41 C74 H74 120.1 . . ?
C46 C75 N8 125.7(3) . . ?
C46 C75 C58 119.1(3) . . ?
C58 C75 N8 115.1(3) . . ?
C48 C76 P1 120.6(3) . . ?
C55 C76 P1 120.0(3) . . ?
C55 C76 C48 119.4(4) . . ?
C119 S5 C117 88.89(17) . . ?
C97 S6 C82 88.70(16) . . ?
N9 P3 C102 108.49(15) . . ?
N9 P3 C118 103.24(15) . . ?
N10 P3 N9 125.16(14) . . ?
N10 P3 C102 103.10(15) . . ?
N10 P3 C118 108.58(15) . . ?
C118 P3 C102 107.33(15) . . ?
C95 N9 P3 125.5(2) . . ?
C77 N10 P3 124.9(2) . . ?
C117 N11 C100 110.9(3) . . ?
C82 N12 C89 111.1(3) . . ?
N10 C77 C79 118.8(3) . . ?
N10 C77 C91 124.3(3) . . ?
C91 C77 C79 116.9(3) . . ?
C77 C79 C82 122.8(3) . . ?
C81 C79 C77 120.1(3) . . ?
C81 C79 C82 117.1(3) . . ?
C79 C81 H81 119.3 . . ?
C120 C81 C79 121.4(3) . . ?
C120 C81 H81 119.3 . . ?
N12 C82 S6 115.2(2) . . ?
N12 C82 C79 122.0(3) . . ?
C79 C82 S6 122.7(2) . . ?
C98 C83 H83 119.3 . . ?
C113 C83 H83 119.3 . . ?
C113 C83 C98 121.3(3) . . ?
C108 C85 H85 119.8 . . ?
C121 C85 H85 119.8 . . ?
C121 C85 C108 120.5(4) . . ?
C93 C86 H86 119.6 . . ?
C116 C86 H86 119.6 . . ?
C116 C86 C93 120.7(4) . . ?
C89 C87 H87 120.6 . . ?
C98 C87 H87 120.6 . . ?
C98 C87 C89 118.9(3) . . ?
C95 C88 C117 122.3(3) . . ?
C111 C88 C95 120.4(3) . . ?
C111 C88 C117 117.2(3) . . ?
N12 C89 C87 124.8(3) . . ?
N12 C89 C97 115.3(3) . . ?
C87 C89 C97 119.8(3) . . ?
C116 C90 H90 119.9 . . ?
C118 C90 H90 119.9 . . ?
C118 C90 C116 120.1(4) . . ?
C77 C91 H91 119.1 . . ?
C114 C91 C77 121.9(3) . . ?
C114 C91 H91 119.1 . . ?
C100 C92 H92 120.5 . . ?
C110 C92 H92 120.5 . . ?
C110 C92 C100 119.0(5) . . ?
C86 C93 H93 120.2 . . ?
C86 C93 C104 119.5(4) . . ?
C104 C93 H93 120.2 . . ?
N9 C95 C88 119.0(3) . . ?
N9 C95 C105 124.4(3) . . ?
C88 C95 C105 116.6(3) . . ?
C89 C97 S6 109.6(2) . . ?
C89 C97 C113 121.3(3) . . ?
C113 C97 S6 129.1(3) . . ?
C83 C98 H98 119.6 . . ?
C87 C98 C83 120.8(3) . . ?
C87 C98 H98 119.6 . . ?
C105 C99 H99 119.4 . . ?
C105 C99 C109 121.1(3) . . ?
C109 C99 H99 119.4 . . ?
N11 C100 C92 124.8(4) . . ?
N11 C100 C119 115.5(3) . . ?
C119 C100 C92 119.7(4) . . ?
C106 C101 H101 120.0 . . ?
C121 C101 H101 120.0 . . ?
C121 C101 C106 120.1(4) . . ?
C106 C102 P3 119.9(2) . . ?
C108 C102 P3 121.2(3) . . ?
C108 C102 C106 118.6(3) . . ?
C93 C104 H104 119.7 . . ?
C93 C104 C118 120.6(4) . . ?
C118 C104 H104 119.7 . . ?
C95 C105 H105 119.1 . . ?
C99 C105 C95 121.7(3) . . ?
C99 C105 H105 119.1 . . ?
C101 C106 C102 120.7(3) . . ?
C101 C106 H106 119.7 . . ?
C102 C106 H106 119.7 . . ?
C115 C107 H107 120.9 . . ?
C115 C107 C119 118.2(5) . . ?
C119 C107 H107 120.9 . . ?
C85 C108 C102 120.5(4) . . ?
C85 C108 H108 119.7 . . ?
C102 C108 H108 119.7 . . ?
C99 C109 H109 120.6 . . ?
C111 C109 C99 118.9(3) . . ?
C111 C109 H109 120.6 . . ?
C92 C110 H110 119.6 . . ?
C92 C110 C115 120.9(4) . . ?
C115 C110 H110 119.6 . . ?
C88 C111 H111 119.4 . . ?
C109 C111 C88 121.2(3) . . ?
C109 C111 H111 119.4 . . ?
C83 C113 C97 117.8(3) . . ?
C83 C113 H113 121.1 . . ?
C97 C113 H113 121.1 . . ?
C91 C114 H114 119.7 . . ?
C91 C114 C120 120.6(3) . . ?
C120 C114 H114 119.7 . . ?
C107 C115 C110 121.2(4) . . ?
C107 C115 H115 119.4 . . ?
C110 C115 H115 119.4 . . ?
C86 C116 C90 120.0(4) . . ?
C86 C116 H116 120.0 . . ?
C90 C116 H116 120.0 . . ?
N11 C117 S5 115.2(3) . . ?
N11 C117 C88 122.3(3) . . ?
C88 C117 S5 122.4(3) . . ?
C90 C118 P3 121.1(3) . . ?
C90 C118 C104 119.0(3) . . ?
C104 C118 P3 119.5(3) . . ?
C100 C119 S5 109.4(3) . . ?
C107 C119 S5 129.6(3) . . ?
C107 C119 C100 121.0(4) . . ?
C81 C120 C114 119.1(3) . . ?
C81 C120 H120 120.4 . . ?
C114 C120 H120 120.4 . . ?
C85 C121 C101 119.6(3) . . ?
C85 C121 H121 120.2 . . ?
C101 C121 H121 120.2 . . ?
C19S O15S C16S 110.8(10) . . ?
O15S C16S H16A 111.1 . . ?
O15S C16S H16B 111.1 . . ?
H16A C16S H16B 109.1 . . ?
C17S C16S O15S 103.2(12) . . ?
C17S C16S H16A 111.1 . . ?
C17S C16S H16B 111.1 . . ?
C16S C17S H17A 109.2 . . ?
C16S C17S H17B 109.2 . . ?
C16S C17S C18S 111.9(15) . . ?
H17A C17S H17B 107.9 . . ?
C18S C17S H17A 109.2 . . ?
C18S C17S H17B 109.2 . . ?
C17S C18S H18A 110.2 . . ?
C17S C18S H18B 110.2 . . ?
C17S C18S C19S 107.5(13) . . ?
H18A C18S H18B 108.5 . . ?
C19S C18S H18A 110.2 . . ?
C19S C18S H18B 110.2 . . ?
O15S C19S C18S 102.9(11) . . ?
O15S C19S H19A 111.2 . . ?
O15S C19S H19B 111.2 . . ?
C18S C19S H19A 111.2 . . ?
C18S C19S H19B 111.2 . . ?
H19A C19S H19B 109.1 . . ?
C21S O20S C24S 108.8(8) . . ?
O20S C21S H21A 111.2 . . ?
O20S C21S H21B 111.2 . . ?
O20S C21S C22S 102.9(9) . . ?
H21A C21S H21B 109.1 . . ?
C22S C21S H21A 111.2 . . ?
C22S C21S H21B 111.2 . . ?
C21S C22S H22A 110.4 . . ?
C21S C22S H22B 110.4 . . ?
C21S C22S C23S 106.5(9) . . ?
H22A C22S H22B 108.6 . . ?
C23S C22S H22A 110.4 . . ?
C23S C22S H22B 110.4 . . ?
C22S C23S H23A 111.5 . . ?
C22S C23S H23B 111.5 . . ?
H23A C23S H23B 109.3 . . ?
C24S C23S C22S 101.5(9) . . ?
C24S C23S H23A 111.5 . . ?
C24S C23S H23B 111.5 . . ?
O20S C24S H24A 111.2 . . ?
O20S C24S H24B 111.2 . . ?
C23S C24S O20S 102.7(9) . . ?
C23S C24S H24A 111.2 . . ?
C23S C24S H24B 111.2 . . ?
H24A C24S H24B 109.1 . . ?
C40S O39S C43S 105.7(7) . . ?
O39S C40S H40A 111.1 . . ?
O39S C40S H40B 111.1 . . ?
H40A C40S H40B 109.0 . . ?
C41S C40S O39S 103.5(10) . . ?
C41S C40S H40A 111.1 . . ?
C41S C40S H40B 111.1 . . ?
C40S C41S H41A 109.7 . . ?
C40S C41S H41B 109.7 . . ?
C40S C41S C42S 110.0(12) . . ?
H41A C41S H41B 108.2 . . ?
C42S C41S H41A 109.7 . . ?
C42S C41S H41B 109.7 . . ?
C41S C42S H42A 111.7 . . ?
C41S C42S H42B 111.7 . . ?
H42A C42S H42B 109.4 . . ?
C43S C42S C41S 100.5(10) . . ?
C43S C42S H42A 111.7 . . ?
C43S C42S H42B 111.7 . . ?
O39S C43S H43A 111.0 . . ?
O39S C43S H43B 111.0 . . ?
C42S C43S O39S 103.6(8) . . ?
C42S C43S H43A 111.0 . . ?
C42S C43S H43B 111.0 . . ?
H43A C43S H43B 109.0 . . ?
C45S O44S C48S 110.1 . . ?
O44S C45S H45A 110.5 . . ?
O44S C45S H45B 110.5 . . ?
O44S C45S C46S 106.3 . . ?
H45A C45S H45B 108.7 . . ?
C46S C45S H45A 110.5 . . ?
C46S C45S H45B 110.5 . . ?
C45S C46S H46A 111.4 . . ?
C45S C46S H46B 111.4 . . ?
C45S C46S C47S 101.7 . . ?
H46A C46S H46B 109.3 . . ?
C47S C46S H46A 111.4 . . ?
C47S C46S H46B 111.4 . . ?
C46S C47S H47A 111.4 . . ?
C46S C47S H47B 111.4 . . ?
H47A C47S H47B 109.3 . . ?
C48S C47S C46S 101.8 . . ?
C48S C47S H47A 111.4 . . ?
C48S C47S H47B 111.4 . . ?
O44S C48S C47S 106.2 . . ?
O44S C48S H48A 110.5 . . ?
O44S C48S H48B 110.5 . . ?
C47S C48S H48A 110.5 . . ?
C47S C48S H48B 110.5 . . ?
H48A C48S H48B 108.7 . . ?
C2S C1S C7S 121.2(4) . . ?
C6S C1S C2S 116.9(4) . . ?
C6S C1S C7S 121.9(4) . . ?
C1S C2S H2S 119.5 . . ?
C3S C2S C1S 120.9(4) . . ?
C3S C2S H2S 119.5 . . ?
C2S C3S H3S 119.6 . . ?
C2S C3S C4S 120.8(4) . . ?
C4S C3S H3S 119.6 . . ?
C3S C4S H4S 120.6 . . ?
C3S C4S C5S 118.8(4) . . ?
C5S C4S H4S 120.6 . . ?
C4S C5S H5S 119.7 . . ?
C6S C5S C4S 120.6(4) . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S H6S 119.0 . . ?
C5S C6S C1S 122.0(4) . . ?
C5S C6S H6S 119.0 . . ?
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 118.6(7) . . ?
C9S C8S C14S 122.2(7) . . ?
C13S C8S C14S 119.2(7) . . ?
C8S C9S H9S 120.2 . . ?
C8S C9S C10S 119.6(8) . . ?
C10S C9S H9S 120.2 . . ?
C9S C10S H10S 120.1 . . ?
C11S C10S C9S 119.8(8) . . ?
C11S C10S H10S 120.1 . . ?
C10S C11S H11S 119.3 . . ?
C10S C11S C12S 121.3(8) . . ?
C12S C11S H11S 119.3 . . ?
C11S C12S H12S 119.9 . . ?
C11S C12S C13S 120.1(8) . . ?
C13S C12S H12S 119.9 . . ?
C8S C13S H13S 119.8 . . ?
C12S C13S C8S 120.4(8) . . ?
C12S C13S H13S 119.8 . . ?
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 . . ?
C26S C25S C30S 120.0 . . ?
C31S C25S C26S 115.3(8) . . ?
C31S C25S C30S 124.6(8) . . ?
C25S C26S H26S 120.0 . . ?
C25S C26S C27S 120.0 . . ?
C27S C26S H26S 120.0 . . ?
C26S C27S H27S 120.0 . . ?
C28S C27S C26S 120.0 . . ?
C28S C27S H27S 120.0 . . ?
C27S C28S H28S 120.0 . . ?
C29S C28S C27S 120.0 . . ?
C29S C28S H28S 120.0 . . ?
C28S C29S H29S 120.0 . . ?
C30S C29S C28S 120.0 . . ?
C30S C29S H29S 120.0 . . ?
C25S C30S H30S 120.0 . . ?
C29S C30S C25S 120.0 . . ?
C29S C30S H30S 120.0 . . ?
C25S C31S H31A 109.5 . . ?
C25S C31S H31B 109.5 . . ?
C25S C31S H31C 109.5 . . ?
H31A C31S H31B 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
C35S C34S H34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C33S C34S H34S 120.0 . . ?
C34S C35S H35S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H35S 120.0 . . ?
C35S C36S H36S 120.0 . . ?
C35S C36S C37S 120.0 . . ?
C37S C36S H36S 120.0 . . ?
C36S C37S H37S 120.0 . . ?
C36S C37S C32S 120.0 . . ?
C32S C37S H37S 120.0 . . ?
C37S C32S C38S 119.3(9) . . ?
C33S C32S C37S 120.0 . . ?
C33S C32S C38S 117.6(9) . . ?
C34S C33S H33S 120.0 . . ?
C32S C33S C34S 120.0 . . ?
C32S C33S H33S 120.0 . . ?
C32S C38S H38A 109.5 . . ?
C32S C38S H38B 109.5 . . ?
C32S C38S H38C 109.5 . . ?
H38A C38S H38B 109.5 . . ?
H38A C38S H38C 109.5 . . ?
H38B C38S H38C 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
Gd1 N1 C72 C42 -130.5(3) . . . . ?
Gd1 N1 C72 C63 44.3(4) . . . . ?
Gd1 N2 C14 C28 -125.8(3) . . . . ?
Gd1 N2 C14 C73 48.6(4) . . . . ?
Gd1 N3 C1 C3 -164.4(2) . . . . ?
Gd1 N3 C1 C27 13.5(4) . . . . ?
Gd1 N3 C32 S1 165.63(13) . . . . ?
Gd1 N3 C32 C63 -12.6(4) . . . . ?
Gd1 N4 C7 C36 10.8(4) . . . . ?
Gd1 N4 C7 C67 -168.5(2) . . . . ?
Gd1 N4 C34 S2 168.36(13) . . . . ?
Gd1 N4 C34 C73 -12.3(4) . . . . ?
Gd1 N5 C47 C5 -127.6(3) . . . . ?
Gd1 N5 C47 C61 48.3(4) . . . . ?
Gd1 N6 C40 C68 45.4(4) . . . . ?
Gd1 N6 C40 C69 -128.8(3) . . . . ?
Gd1 N7 C8 C10 -161.9(2) . . . . ?
Gd1 N7 C8 C65 14.0(4) . . . . ?
Gd1 N7 C11 S3 162.94(13) . . . . ?
Gd1 N7 C11 C61 -14.3(4) . . . . ?
Gd1 N8 C25 S4 164.39(14) . . . . ?
Gd1 N8 C25 C68 -14.4(5) . . . . ?
Gd1 N8 C75 C46 13.4(5) . . . . ?
Gd1 N8 C75 C58 -163.7(3) . . . . ?
S1 C3 C21 C35 178.0(3) . . . . ?
S1 C32 C63 C37 -17.3(4) . . . . ?
S1 C32 C63 C72 161.0(3) . . . . ?
S2 C34 C73 C14 154.8(2) . . . . ?
S2 C34 C73 C15 -23.5(4) . . . . ?
S3 C10 C29 C39 175.1(3) . . . . ?
S3 C11 C61 C47 167.2(2) . . . . ?
S3 C11 C61 C54 -13.2(4) . . . . ?
S4 C25 C68 C38 -23.2(4) . . . . ?
S4 C25 C68 C40 155.8(3) . . . . ?
S4 C58 C75 N8 -0.7(4) . . . . ?
S4 C58 C75 C46 -178.0(3) . . . . ?
P1 N1 C72 C42 50.1(5) . . . . ?
P1 N1 C72 C63 -135.0(3) . . . . ?
P1 N2 C14 C28 49.0(4) . . . . ?
P1 N2 C14 C73 -136.5(3) . . . . ?
P2 N5 C47 C5 53.9(4) . . . . ?
P2 N5 C47 C61 -130.2(3) . . . . ?
P2 N6 C40 C68 -143.6(3) . . . . ?
P2 N6 C40 C69 42.2(4) . . . . ?
P2 C18 C19 C56 -174.4(3) . . . . ?
P2 C18 C49 C53 174.8(2) . . . . ?
P2 C31 C64 C2 -177.9(3) . . . . ?
N1 P1 N2 Gd1 -0.88(14) . . . . ?
N1 P1 N2 C14 -176.7(3) . . . . ?
N1 P1 C43 C13 -171.8(3) . . . . ?
N1 P1 C43 C41 9.1(3) . . . . ?
N1 P1 C76 C48 84.1(3) . . . . ?
N1 P1 C76 C55 -95.3(3) . . . . ?
N2 P1 N1 Gd1 0.86(13) . . . . ?
N2 P1 N1 C72 -179.7(3) . . . . ?
N2 P1 C43 C13 76.5(3) . . . . ?
N2 P1 C43 C41 -102.6(3) . . . . ?
N2 P1 C76 C48 -165.2(3) . . . . ?
N2 P1 C76 C55 15.4(3) . . . . ?
N2 C14 C28 C45 173.6(3) . . . . ?
N2 C14 C73 C15 -173.7(3) . . . . ?
N2 C14 C73 C34 8.0(4) . . . . ?
N3 C1 C3 S1 -2.5(3) . . . . ?
N3 C1 C3 C21 175.2(3) . . . . ?
N3 C1 C27 C17 -175.1(3) . . . . ?
N3 C32 C63 C37 161.0(3) . . . . ?
N3 C32 C63 C72 -20.8(5) . . . . ?
N4 C7 C36 C4 179.8(3) . . . . ?
N4 C7 C67 S2 1.0(4) . . . . ?
N4 C7 C67 C6 -178.3(3) . . . . ?
N4 C34 C73 C14 -24.5(5) . . . . ?
N4 C34 C73 C15 157.1(3) . . . . ?
N5 P2 N6 Gd1 -0.73(13) . . . . ?
N5 P2 N6 C40 -173.5(3) . . . . ?
N5 P2 C18 C19 -164.0(3) . . . . ?
N5 P2 C18 C49 19.8(3) . . . . ?
N5 P2 C31 C24 -99.0(3) . . . . ?
N5 P2 C31 C64 79.4(3) . . . . ?
N5 C47 C61 C11 0.7(4) . . . . ?
N5 C47 C61 C54 -178.9(3) . . . . ?
N6 P2 N5 Gd1 0.74(13) . . . . ?
N6 P2 N5 C47 179.5(3) . . . . ?
N6 P2 C18 C19 85.0(3) . . . . ?
N6 P2 C18 C49 -91.2(3) . . . . ?
N6 P2 C31 C24 11.0(3) . . . . ?
N6 P2 C31 C64 -170.5(3) . . . . ?
N6 C40 C68 C25 11.0(5) . . . . ?
N6 C40 C68 C38 -170.1(3) . . . . ?
N6 C40 C69 C20 170.0(3) . . . . ?
N7 C8 C10 S3 -2.2(3) . . . . ?
N7 C8 C10 C29 174.1(3) . . . . ?
N7 C8 C65 C51 -173.2(3) . . . . ?
N7 C11 C61 C47 -15.5(5) . . . . ?
N7 C11 C61 C54 164.0(3) . . . . ?
N8 C25 C68 C38 155.6(3) . . . . ?
N8 C25 C68 C40 -25.4(5) . . . . ?
C1 N3 C32 S1 2.3(3) . . . . ?
C1 N3 C32 C63 -176.0(3) . . . . ?
C1 C3 C21 C35 0.7(5) . . . . ?
C3 S1 C32 N3 -3.2(2) . . . . ?
C3 S1 C32 C63 175.3(2) . . . . ?
C3 C1 C27 C17 2.7(4) . . . . ?
C3 C21 C35 C17 1.4(5) . . . . ?
C5 C16 C33 C54 -1.7(5) . . . . ?
C5 C47 C61 C11 176.7(3) . . . . ?
C5 C47 C61 C54 -2.9(4) . . . . ?
C7 N4 C34 S2 2.0(3) . . . . ?
C7 N4 C34 C73 -178.7(3) . . . . ?
C8 N7 C11 S3 2.2(3) . . . . ?
C8 N7 C11 C61 -175.1(3) . . . . ?
C8 C10 C29 C39 -0.4(5) . . . . ?
C9 C58 C75 N8 177.4(4) . . . . ?
C9 C58 C75 C46 0.0(7) . . . . ?
C10 S3 C11 N7 -3.0(2) . . . . ?
C10 S3 C11 C61 174.7(2) . . . . ?
C10 C8 C65 C51 2.5(4) . . . . ?
C10 C29 C39 C51 2.5(5) . . . . ?
C11 S3 C10 C8 2.8(2) . . . . ?
C11 S3 C10 C29 -173.2(3) . . . . ?
C11 N7 C8 C10 0.0(3) . . . . ?
C11 N7 C8 C65 175.9(3) . . . . ?
C12 C15 C73 C14 -0.4(5) . . . . ?
C12 C15 C73 C34 178.0(3) . . . . ?
C14 C28 C45 C12 0.3(5) . . . . ?
C15 C12 C45 C28 0.3(5) . . . . ?
C16 C5 C47 N5 178.5(3) . . . . ?
C16 C5 C47 C61 2.5(5) . . . . ?
C16 C33 C54 C61 1.3(5) . . . . ?
C18 P2 N5 Gd1 -124.21(13) . . . . ?
C18 P2 N5 C47 54.6(3) . . . . ?
C18 P2 N6 Gd1 117.07(14) . . . . ?
C18 P2 N6 C40 -55.7(3) . . . . ?
C18 P2 C31 C24 139.1(3) . . . . ?
C18 P2 C31 C64 -42.4(3) . . . . ?
C18 C19 C56 C70 -0.7(6) . . . . ?
C18 C49 C53 C70 -0.1(5) . . . . ?
C19 C18 C49 C53 -1.5(5) . . . . ?
C19 C56 C70 C53 -0.9(6) . . . . ?
C22 C4 C36 C7 -1.0(6) . . . . ?
C22 C6 C67 S2 179.1(3) . . . . ?
C22 C6 C67 C7 -1.8(6) . . . . ?
C23 C46 C75 N8 -176.8(4) . . . . ?
C23 C46 C75 C58 0.3(6) . . . . ?
C24 C31 C64 C2 0.6(5) . . . . ?
C24 C44 C52 C2 0.6(7) . . . . ?
C25 S4 C58 C9 -176.7(5) . . . . ?
C25 S4 C58 C75 1.2(3) . . . . ?
C25 N8 C75 C46 176.7(4) . . . . ?
C25 N8 C75 C58 -0.4(4) . . . . ?
C27 C1 C3 S1 179.5(2) . . . . ?
C27 C1 C3 C21 -2.8(5) . . . . ?
C27 C17 C35 C21 -1.5(5) . . . . ?
C28 C14 C73 C15 1.0(4) . . . . ?
C28 C14 C73 C34 -177.3(3) . . . . ?
C29 C39 C51 C65 -2.1(5) . . . . ?
C31 P2 N5 Gd1 117.44(14) . . . . ?
C31 P2 N5 C47 -63.8(3) . . . . ?
C31 P2 N6 Gd1 -124.66(13) . . . . ?
C31 P2 N6 C40 62.6(3) . . . . ?
C31 P2 C18 C19 -36.4(3) . . . . ?
C31 P2 C18 C49 147.4(3) . . . . ?
C31 C24 C44 C52 -0.7(6) . . . . ?
C32 S1 C3 C1 3.1(2) . . . . ?
C32 S1 C3 C21 -174.5(3) . . . . ?
C32 N3 C1 C3 0.2(4) . . . . ?
C32 N3 C1 C27 178.1(3) . . . . ?
C32 C63 C72 N1 6.2(5) . . . . ?
C32 C63 C72 C42 -178.7(3) . . . . ?
C33 C54 C61 C11 -178.5(3) . . . . ?
C33 C54 C61 C47 1.1(5) . . . . ?
C34 S2 C67 C6 179.3(4) . . . . ?
C34 S2 C67 C7 0.1(3) . . . . ?
C34 N4 C7 C36 177.4(3) . . . . ?
C34 N4 C7 C67 -1.9(4) . . . . ?
C35 C17 C27 C1 -0.7(5) . . . . ?
C36 C4 C22 C6 1.6(7) . . . . ?
C36 C7 C67 S2 -178.3(3) . . . . ?
C36 C7 C67 C6 2.4(5) . . . . ?
C37 C63 C72 N1 -175.6(3) . . . . ?
C37 C63 C72 C42 -0.5(5) . . . . ?
C37 C66 C71 C42 -0.1(7) . . . . ?
C39 C51 C65 C8 -0.5(5) . . . . ?
C43 P1 N1 Gd1 -124.84(13) . . . . ?
C43 P1 N1 C72 54.6(3) . . . . ?
C43 P1 N2 Gd1 117.19(15) . . . . ?
C43 P1 N2 C14 -58.6(3) . . . . ?
C43 P1 C76 C48 -37.2(3) . . . . ?
C43 P1 C76 C55 143.4(3) . . . . ?
C43 C13 C50 C26 -0.7(7) . . . . ?
C43 C41 C74 C26 -0.8(5) . . . . ?
C44 C24 C31 P2 178.6(3) . . . . ?
C44 C24 C31 C64 0.1(5) . . . . ?
C45 C12 C15 C73 -0.3(5) . . . . ?
C46 C23 C57 C9 -0.4(8) . . . . ?
C47 C5 C16 C33 -0.2(5) . . . . ?
C49 C18 C19 C56 1.8(5) . . . . ?
C49 C53 C70 C56 1.3(5) . . . . ?
C50 C13 C43 P1 -179.3(3) . . . . ?
C50 C13 C43 C41 -0.2(6) . . . . ?
C50 C26 C74 C41 -0.2(6) . . . . ?
C52 C2 C64 C31 -0.6(6) . . . . ?
C57 C9 C58 S4 177.2(4) . . . . ?
C57 C9 C58 C75 -0.5(8) . . . . ?
C57 C23 C46 C75 -0.1(7) . . . . ?
C58 S4 C25 N8 -1.5(3) . . . . ?
C58 S4 C25 C68 177.5(3) . . . . ?
C58 C9 C57 C23 0.7(9) . . . . ?
C59 C20 C69 C40 1.2(5) . . . . ?
C59 C38 C68 C25 177.2(3) . . . . ?
C59 C38 C68 C40 -1.8(5) . . . . ?
C60 C30 C62 C55 2.2(9) . . . . ?
C60 C48 C76 P1 -177.9(3) . . . . ?
C60 C48 C76 C55 1.5(6) . . . . ?
C62 C30 C60 C48 -2.3(8) . . . . ?
C62 C55 C76 P1 177.8(4) . . . . ?
C62 C55 C76 C48 -1.6(6) . . . . ?
C63 C37 C66 C71 0.2(7) . . . . ?
C64 C2 C52 C44 0.0(7) . . . . ?
C65 C8 C10 S3 -178.4(2) . . . . ?
C65 C8 C10 C29 -2.1(5) . . . . ?
C66 C37 C63 C32 178.4(4) . . . . ?
C66 C37 C63 C72 0.0(6) . . . . ?
C67 S2 C34 N4 -1.2(3) . . . . ?
C67 S2 C34 C73 179.4(3) . . . . ?
C67 C6 C22 C4 -0.2(7) . . . . ?
C67 C7 C36 C4 -1.0(5) . . . . ?
C68 C38 C59 C20 -1.4(5) . . . . ?
C68 C40 C69 C20 -4.2(5) . . . . ?
C69 C20 C59 C38 1.7(5) . . . . ?
C69 C40 C68 C25 -174.5(3) . . . . ?
C69 C40 C68 C38 4.5(4) . . . . ?
C71 C42 C72 N1 175.7(4) . . . . ?
C71 C42 C72 C63 0.7(5) . . . . ?
C72 C42 C71 C66 -0.4(7) . . . . ?
C73 C14 C28 C45 -1.0(5) . . . . ?
C74 C26 C50 C13 0.9(7) . . . . ?
C74 C41 C43 P1 -179.9(3) . . . . ?
C74 C41 C43 C13 1.0(5) . . . . ?
C75 N8 C25 S4 1.3(4) . . . . ?
C75 N8 C25 C68 -177.5(3) . . . . ?
C76 P1 N1 Gd1 117.58(16) . . . . ?
C76 P1 N1 C72 -62.9(3) . . . . ?
C76 P1 N2 Gd1 -125.48(14) . . . . ?
C76 P1 N2 C14 58.7(3) . . . . ?
C76 P1 C43 C13 -44.1(3) . . . . ?
C76 P1 C43 C41 136.8(3) . . . . ?
C76 C48 C60 C30 0.5(7) . . . . ?
C76 C55 C62 C30 -0.2(8) . . . . ?
S6 C97 C113 C83 178.2(3) . . . . ?
P3 N9 C95 C88 165.6(2) . . . . ?
P3 N9 C95 C105 -15.7(4) . . . . ?
P3 N10 C77 C79 163.7(2) . . . . ?
P3 N10 C77 C91 -18.1(4) . . . . ?
P3 C102 C106 C101 -171.8(3) . . . . ?
P3 C102 C108 C85 173.5(3) . . . . ?
N9 P3 N10 C77 51.8(3) . . . . ?
N9 P3 C102 C106 102.3(3) . . . . ?
N9 P3 C102 C108 -70.6(3) . . . . ?
N9 P3 C118 C90 -20.8(3) . . . . ?
N9 P3 C118 C104 165.6(3) . . . . ?
N9 C95 C105 C99 -179.3(3) . . . . ?
N10 P3 N9 C95 50.5(3) . . . . ?
N10 P3 C102 C106 -32.3(3) . . . . ?
N10 P3 C102 C108 154.9(3) . . . . ?
N10 P3 C118 C90 113.9(3) . . . . ?
N10 P3 C118 C104 -59.8(3) . . . . ?
N10 C77 C79 C81 178.3(3) . . . . ?
N10 C77 C79 C82 -3.9(4) . . . . ?
N10 C77 C91 C114 -178.4(3) . . . . ?
N11 C100 C119 S5 2.4(4) . . . . ?
N11 C100 C119 C107 -178.2(3) . . . . ?
N12 C89 C97 S6 2.5(3) . . . . ?
N12 C89 C97 C113 -179.0(3) . . . . ?
C77 C79 C81 C120 0.2(5) . . . . ?
C77 C79 C82 S6 -11.9(4) . . . . ?
C77 C79 C82 N12 170.3(3) . . . . ?
C77 C91 C114 C120 0.3(5) . . . . ?
C79 C77 C91 C114 -0.1(5) . . . . ?
C79 C81 C120 C114 0.0(5) . . . . ?
C81 C79 C82 S6 165.9(2) . . . . ?
C81 C79 C82 N12 -11.9(4) . . . . ?
C82 S6 C97 C89 -2.1(2) . . . . ?
C82 S6 C97 C113 179.6(3) . . . . ?
C82 N12 C89 C87 178.3(3) . . . . ?
C82 N12 C89 C97 -1.4(4) . . . . ?
C82 C79 C81 C120 -177.7(3) . . . . ?
C86 C93 C104 C118 -1.3(6) . . . . ?
C87 C89 C97 S6 -177.2(3) . . . . ?
C87 C89 C97 C113 1.3(5) . . . . ?
C88 C95 C105 C99 -0.6(5) . . . . ?
C89 N12 C82 S6 -0.3(3) . . . . ?
C89 N12 C82 C79 177.7(3) . . . . ?
C89 C87 C98 C83 1.0(5) . . . . ?
C89 C97 C113 C83 0.0(5) . . . . ?
C91 C77 C79 C81 -0.1(4) . . . . ?
C91 C77 C79 C82 177.7(3) . . . . ?
C91 C114 C120 C81 -0.2(5) . . . . ?
C92 C100 C119 S5 -177.9(3) . . . . ?
C92 C100 C119 C107 1.5(6) . . . . ?
C92 C110 C115 C107 0.9(8) . . . . ?
C93 C86 C116 C90 0.9(7) . . . . ?
C93 C104 C118 P3 174.4(3) . . . . ?
C93 C104 C118 C90 0.6(5) . . . . ?
C95 C88 C111 C109 1.0(5) . . . . ?
C95 C88 C117 S5 -12.3(4) . . . . ?
C95 C88 C117 N11 171.0(3) . . . . ?
C97 S6 C82 N12 1.4(2) . . . . ?
C97 S6 C82 C79 -176.5(3) . . . . ?
C98 C83 C113 C97 -0.7(5) . . . . ?
C98 C87 C89 N12 178.6(3) . . . . ?
C98 C87 C89 C97 -1.7(5) . . . . ?
C99 C109 C111 C88 -1.1(5) . . . . ?
C100 N11 C117 S5 -0.7(4) . . . . ?
C100 N11 C117 C88 176.1(3) . . . . ?
C100 C92 C110 C115 0.2(7) . . . . ?
C102 P3 N9 C95 -71.4(3) . . . . ?
C102 P3 N10 C77 176.0(3) . . . . ?
C102 P3 C118 C90 -135.3(3) . . . . ?
C102 P3 C118 C104 51.1(3) . . . . ?
C105 C99 C109 C111 0.3(5) . . . . ?
C106 C101 C121 C85 1.2(6) . . . . ?
C106 C102 C108 C85 0.5(5) . . . . ?
C108 C85 C121 C101 0.6(6) . . . . ?
C108 C102 C106 C101 1.3(5) . . . . ?
C109 C99 C105 C95 0.5(5) . . . . ?
C110 C92 C100 N11 178.3(4) . . . . ?
C110 C92 C100 C119 -1.3(6) . . . . ?
C111 C88 C95 N9 178.7(3) . . . . ?
C111 C88 C95 C105 -0.2(4) . . . . ?
C111 C88 C117 S5 164.0(2) . . . . ?
C111 C88 C117 N11 -12.7(5) . . . . ?
C113 C83 C98 C87 0.3(6) . . . . ?
C115 C107 C119 S5 178.8(3) . . . . ?
C115 C107 C119 C100 -0.4(6) . . . . ?
C116 C86 C93 C104 0.5(6) . . . . ?
C116 C90 C118 P3 -172.9(3) . . . . ?
C116 C90 C118 C104 0.8(5) . . . . ?
C117 S5 C119 C100 -2.3(3) . . . . ?
C117 S5 C119 C107 178.5(4) . . . . ?
C117 N11 C100 C92 179.2(4) . . . . ?
C117 N11 C100 C119 -1.1(4) . . . . ?
C117 C88 C95 N9 -5.1(4) . . . . ?
C117 C88 C95 C105 176.0(3) . . . . ?
C117 C88 C111 C109 -175.4(3) . . . . ?
C118 P3 N9 C95 175.0(3) . . . . ?
C118 P3 N10 C77 -70.3(3) . . . . ?
C118 P3 C102 C106 -146.8(3) . . . . ?
C118 P3 C102 C108 40.4(3) . . . . ?
C118 C90 C116 C86 -1.5(6) . . . . ?
C119 S5 C117 N11 1.8(3) . . . . ?
C119 S5 C117 C88 -175.1(3) . . . . ?
C119 C107 C115 C110 -0.8(7) . . . . ?
C121 C85 C108 C102 -1.5(6) . . . . ?
C121 C101 C106 C102 -2.1(5) . . . . ?
O15S C16S C17S C18S 8.6(18) . . . . ?
C16S O15S C19S C18S -14.1(14) . . . . ?
C16S C17S C18S C19S -18(2) . . . . ?
C17S C18S C19S O15S 18.8(16) . . . . ?
C19S O15S C16S C17S 4.0(16) . . . . ?
O20S C21S C22S C23S 22.2(12) . . . . ?
C21S O20S C24S C23S -28.1(11) . . . . ?
C21S C22S C23S C24S -40.1(12) . . . . ?
C22S C23S C24S O20S 40.1(10) . . . . ?
C24S O20S C21S C22S 3.2(12) . . . . ?
O39S C40S C41S C42S -9.4(16) . . . . ?
C40S O39S C43S C42S -42.8(11) . . . . ?
C40S C41S C42S C43S -16.2(16) . . . . ?
C41S C42S C43S O39S 33.7(12) . . . . ?
C43S O39S C40S C41S 30.8(13) . . . . ?
O44S C45S C46S C47S 30.6 . . . . ?
C45S O44S C48S C47S -12.0 . . . . ?
C45S C46S C47S C48S -36.4 . . . . ?
C46S C47S C48S O44S 30.6 . . . . ?
C48S O44S C45S C46S -12.0 . . . . ?
C1S C2S C3S C4S -0.3(6) . . . . ?
C2S C1S C6S C5S -1.5(6) . . . . ?
C2S C3S C4S C5S 0.0(6) . . . . ?
C3S C4S C5S C6S -0.5(6) . . . . ?
C4S C5S C6S C1S 1.2(6) . . . . ?
C6S C1S C2S C3S 1.0(5) . . . . ?
C7S C1S C2S C3S 179.8(4) . . . . ?
C7S C1S C6S C5S 179.8(4) . . . . ?
C8S C9S C10S C11S 3.8(11) . . . . ?
C9S C8S C13S C12S 0.8(11) . . . . ?
C9S C10S C11S C12S -2.4(11) . . . . ?
C10S C11S C12S C13S 0.3(12) . . . . ?
C11S C12S C13S C8S 0.6(12) . . . . ?
C13S C8S C9S C10S -2.9(11) . . . . ?
C14S C8S C9S C10S 177.7(7) . . . . ?
C14S C8S C13S C12S -179.8(7) . . . . ?
C25S C26S C27S C28S 0.0 . . . . ?
C26S C25S C30S C29S 0.0 . . . . ?
C26S C27S C28S C29S 0.0 . . . . ?
C27S C28S C29S C30S 0.0 . . . . ?
C28S C29S C30S C25S 0.0 . . . . ?
C30S C25S C26S C27S 0.0 . . . . ?
C31S C25S C26S C27S -176.4(8) . . . . ?
C31S C25S C30S C29S 176.0(9) . . . . ?
C34S C35S C36S C37S 0.0 . . . . ?
C35S C34S C33S C32S 0.0 . . . . ?
C35S C36S C37S C32S 0.0 . . . . ?
C36S C37S C32S C33S 0.0 . . . . ?
C36S C37S C32S C38S -160(2) . . . . ?
C37S C32S C33S C34S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C38S C32S C33S C34S 160(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
