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

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

data_TiAg
_database_code_depnum_ccdc_archive 'CCDC 2262773'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H88 Ag N O6 P2 S4 Ti'
_chemical_formula_sum            'C82 H88 Ag N O6 P2 S4 Ti'
_chemical_formula_weight         1529.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONPSAgTi
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'
Ag Ag -0.8971 1.1015 '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'
Ti Ti 0.2776 0.4457 '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                   28.8480(12)
_cell_length_b                   11.2724(3)
_cell_length_c                   25.8452(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.243(4)
_cell_angle_gamma                90
_cell_volume                     7885.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26695
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.0630
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.752
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -6.00   0.50    2.94    --  -14.57 -58.00  27.00  146
  2  ω     -6.00  20.00   0.50    2.94    --  -14.57 -99.00  60.00   52
  3  ω    -25.00   1.00   0.50    2.94    --   13.79 -37.00 150.00   52
  4  ω    -31.00  55.00   0.50    2.94    --  -14.57  58.00 167.00  172
  5  ω      8.00  55.00   0.50    2.94    --  -14.57  57.00-150.00   94
  6  ω     39.00  81.00   0.50    2.94    --   13.79 178.00   0.00   84
  7  ω    -26.00   9.00   0.50    2.94    --  -14.57 -99.00-180.00   70
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242537000
_diffrn_orient_matrix_UB_12      0.0052312000
_diffrn_orient_matrix_UB_13      -0.0007077000
_diffrn_orient_matrix_UB_21      -0.0055230000
_diffrn_orient_matrix_UB_22      -0.0436284000
_diffrn_orient_matrix_UB_23      -0.0210387000
_diffrn_orient_matrix_UB_31      -0.0081850000
_diffrn_orient_matrix_UB_32      0.0450077000
_diffrn_orient_matrix_UB_33      -0.0203427000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15871
_reflns_number_total             27255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         27255
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.052
_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)+(0.0548P)²+1.9480P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1336
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C47 \\sim C45 \\sim C44 \\sim C46 \\sim N1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=1-FVAR(2)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
 Sof(C48)=Sof(H48)=1-FVAR(3)
 Sof(C49)=Sof(H49)=FVAR(3)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(4)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(5)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C50(H50)
5.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C9(H9), C33(H33), C58(H58), C57(H57), C28(H28), C37(H37), C84(H84),
 C30(H30), C56(H56), C82(H82), C88(H88), C54(H54), C78(H78), C68(H68), C55(H55),
  C69(H69), C81(H81), C61(H61), C71(H71), C14(H14), C67(H67), C85(H85),
 C79(H79), C16(H16), C59(H59), C66(H66), C87(H87), C65(H65), C64(H64), C86(H86),
  C75(H75), C63(H63), C80(H80), C73(H73), C72(H72), C62(H62), C74(H74),
 C49(H49), C48(H48)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C41(H41A,
 H41B,H41C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C47(H47A,H47B,H47C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C45(H45A,H45B,
 H45C), C25(H25A,H25B,H25C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_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
Ag1 Ag 0.35639(2) 0.52357(2) 0.26920(2) 0.05091(6) Uani 1 1 d . . . . .
Ti1 Ti 0.25021(2) 0.38359(3) 0.26346(2) 0.03561(8) Uani 1 1 d . . . . .
S1 S 0.29911(2) 0.72671(4) 0.27063(2) 0.04109(11) Uani 1 1 d . . . . .
S4 S 0.14762(2) 0.13522(5) 0.25188(3) 0.05199(14) Uani 1 1 d . . . . .
S2 S 0.25710(2) 0.43395(5) 0.42131(2) 0.04951(13) Uani 1 1 d . . . . .
S3 S 0.17275(2) 0.45432(5) 0.09990(2) 0.05062(14) Uani 1 1 d . . . . .
P2 P 0.41548(2) 0.51528(5) 0.36545(2) 0.04560(13) Uani 1 1 d . . . . .
P1 P 0.36861(2) 0.52863(6) 0.17808(3) 0.05347(15) Uani 1 1 d . . . . .
O3 O 0.28750(5) 0.49232(11) 0.32251(6) 0.0387(3) Uani 1 1 d . . . . .
O2 O 0.25713(5) 0.50185(11) 0.21110(6) 0.0393(3) Uani 1 1 d . . . . .
O4 O 0.20452(5) 0.29967(12) 0.20320(6) 0.0429(3) Uani 1 1 d . . . . .
O5 O 0.23442(5) 0.28948(12) 0.31636(6) 0.0440(3) Uani 1 1 d . . . . .
O6 O 0.18491(6) 0.48834(13) 0.25999(7) 0.0499(4) Uani 1 1 d . . . . .
O1 O 0.30385(5) 0.30166(12) 0.26445(6) 0.0442(3) Uani 1 1 d . . . . .
C11 C 0.15610(8) 0.30461(17) 0.17744(9) 0.0415(4) Uani 1 1 d . . . . .
C35 C 0.23291(7) 0.59672(16) 0.18586(8) 0.0374(4) Uani 1 1 d . . . . .
C32 C 0.25256(7) 0.57254(17) 0.38616(8) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.11763(8) 0.59678(19) 0.25196(10) 0.0636(6) Uani 1 1 d . U . . .
C27 C 0.27147(7) 0.58432(16) 0.34322(8) 0.0364(4) Uani 1 1 d . . . . .
C53 C 0.42266(9) 0.3744(2) 0.40215(9) 0.0500(5) Uani 1 1 d . . . . .
C18 C 0.19796(8) 0.29022(17) 0.33620(9) 0.0424(4) Uani 1 1 d . . . . .
C10 C 0.13504(8) 0.37704(18) 0.13081(9) 0.0451(5) Uani 1 1 d . . . . .
C39 C 0.22438(8) 0.81228(18) 0.18107(9) 0.0462(5) Uani 1 1 d . . . . .
H39 H 0.2356 0.8877 0.1969 0.055 Uiso 1 1 calc R U . . .
C29 C 0.27242(7) 0.70004(17) 0.32238(8) 0.0390(4) Uani 1 1 d . . . . .
C9 C 0.07355(9) 0.2362(2) 0.16619(11) 0.0579(6) Uani 1 1 d . . . . .
H9 H 0.0526 0.1876 0.1787 0.069 Uiso 1 1 calc R U . . .
C34 C 0.24792(8) 0.71087(17) 0.20801(8) 0.0403(4) Uani 1 1 d . . . . .
C12 C 0.12392(8) 0.23504(18) 0.19521(10) 0.0466(5) Uani 1 1 d . . . . .
C38 C 0.18476(9) 0.8067(2) 0.13156(10) 0.0514(5) Uani 1 1 d . . . . .
C33 C 0.23464(8) 0.67004(19) 0.40591(9) 0.0448(5) Uani 1 1 d . . . . .
H33 H 0.2219 0.6586 0.4348 0.054 Uiso 1 1 calc R U . . .
C36 C 0.19208(8) 0.59050(18) 0.13640(9) 0.0436(5) Uani 1 1 d . . . . .
C13 C 0.15440(9) 0.22545(18) 0.31083(10) 0.0472(5) Uani 1 1 d . . . . .
C58 C 0.46801(10) 0.3252(2) 0.43164(11) 0.0646(7) Uani 1 1 d . . . . .
H58 H 0.4974 0.3661 0.4338 0.078 Uiso 1 1 calc R U . . .
C57 C 0.47106(14) 0.2170(3) 0.45807(14) 0.0826(9) Uani 1 1 d . . . . .
H57 H 0.5024 0.1839 0.4780 0.099 Uiso 1 1 calc R U . . .
C28 C 0.08421(9) 0.3771(2) 0.10297(11) 0.0552(6) Uani 1 1 d . . . . .
H28 H 0.0709 0.4273 0.0718 0.066 Uiso 1 1 calc R U . . .
C8 C 0.05232(9) 0.3063(2) 0.11919(12) 0.0616(6) Uani 1 1 d . . . . .
C31 C 0.23454(8) 0.78376(19) 0.38530(9) 0.0473(5) Uani 1 1 d . . . . .
C37 C 0.16907(9) 0.6934(2) 0.11081(10) 0.0516(5) Uani 1 1 d . . . . .
H37 H 0.1414 0.6867 0.0777 0.062 Uiso 1 1 calc R U . . .
C83 C 0.33629(9) 0.4252(2) 0.12333(10) 0.0524(5) Uani 1 1 d . . . . .
C77 C 0.34870(10) 0.6762(2) 0.15012(12) 0.0607(6) Uani 1 1 d . . . . .
C84 C 0.35114(11) 0.4029(3) 0.07820(11) 0.0751(8) Uani 1 1 d . . . . .
H84 H 0.3789 0.4433 0.0749 0.090 Uiso 1 1 calc R U . . .
C30 C 0.25432(8) 0.79591(18) 0.34325(9) 0.0459(5) Uani 1 1 d . . . . .
H30 H 0.2554 0.8726 0.3284 0.055 Uiso 1 1 calc R U . . .
C17 C 0.20172(9) 0.35560(18) 0.38413(9) 0.0468(5) Uani 1 1 d . . . . .
C70 C 0.47840(8) 0.5554(2) 0.37110(10) 0.0508(5) Uani 1 1 d . . . . .
C56 C 0.42886(15) 0.1580(3) 0.45538(14) 0.0854(10) Uani 1 1 d . . . . .
H56 H 0.4308 0.0841 0.4737 0.103 Uiso 1 1 calc R U . . .
C60 C 0.40198(8) 0.6212(2) 0.41162(10) 0.0532(6) Uani 1 1 d . . . . .
C50 C 0.31639(10) 0.1883(2) 0.24973(14) 0.0688(8) Uani 1 1 d . . . . .
H50 H 0.2970 0.1775 0.2097 0.083 Uiso 1 1 calc R U . . .
C01B C 0.21296(11) 0.8906(2) 0.40613(11) 0.0660(7) Uani 1 1 d . . . . .
C82 C 0.31727(12) 0.6961(3) 0.09768(15) 0.0805(9) Uani 1 1 d . . . . .
H82 H 0.3052 0.6312 0.0732 0.097 Uiso 1 1 calc R U . . .
C88 C 0.29636(10) 0.3646(2) 0.12685(11) 0.0643(7) Uani 1 1 d . . . . .
H88 H 0.2859 0.3783 0.1574 0.077 Uiso 1 1 calc R U . . .
C54 C 0.37988(11) 0.3131(2) 0.39939(11) 0.0636(6) Uani 1 1 d . . . . .
H54 H 0.3483 0.3450 0.3792 0.076 Uiso 1 1 calc R U . . .
C78 C 0.36481(14) 0.7723(3) 0.18521(15) 0.0888(10) Uani 1 1 d . . . . .
H78 H 0.3859 0.7601 0.2222 0.107 Uiso 1 1 calc R U . . .
C68 C 0.55830(10) 0.6391(3) 0.41851(13) 0.0729(8) Uani 1 1 d . . . . .
H68 H 0.5804 0.6774 0.4502 0.087 Uiso 1 1 calc R U . . .
C52 C 0.36975(12) 0.1912(3) 0.25489(19) 0.0990(13) Uani 1 1 d . . . . .
H52A H 0.3752 0.2562 0.2325 0.149 Uiso 1 1 calc R U . . .
H52B H 0.3787 0.1157 0.2420 0.149 Uiso 1 1 calc R U . . .
H52C H 0.3903 0.2035 0.2936 0.149 Uiso 1 1 calc R U . . .
C76 C 0.43190(10) 0.5166(3) 0.17763(11) 0.0674(7) Uani 1 1 d . . . . .
C55 C 0.38365(14) 0.2060(3) 0.42612(13) 0.0799(9) Uani 1 1 d . . . . .
H55 H 0.3544 0.1646 0.4243 0.096 Uiso 1 1 calc R U . . .
C69 C 0.51106(9) 0.6116(3) 0.41651(11) 0.0640(7) Uani 1 1 d . . . . .
H69 H 0.5010 0.6315 0.4467 0.077 Uiso 1 1 calc R U . . .
C15 C 0.12073(10) 0.2870(2) 0.38123(12) 0.0618(6) Uani 1 1 d . . . . .
C20 C 0.08049(13) 0.2821(3) 0.40731(16) 0.0870(10) Uani 1 1 d . . . . .
C81 C 0.35007(19) 0.8866(3) 0.1663(2) 0.1110(14) Uani 1 1 d . . . . .
H81 H 0.3616 0.9524 0.1903 0.133 Uiso 1 1 calc R U . . .
C61 C 0.39615(11) 0.7389(3) 0.39540(13) 0.0742(8) Uani 1 1 d . . . . .
H61 H 0.3998 0.7617 0.3616 0.089 Uiso 1 1 calc R U . . .
C71 C 0.45497(11) 0.4083(3) 0.19086(14) 0.0837(9) Uani 1 1 d . . . . .
H71 H 0.4385 0.3449 0.2016 0.100 Uiso 1 1 calc R U . . .
C51 C 0.30242(14) 0.0916(3) 0.27864(18) 0.0943(11) Uani 1 1 d . . . . .
H51A H 0.3229 0.0942 0.3178 0.141 Uiso 1 1 calc R U . . .
H51B H 0.3074 0.0157 0.2628 0.141 Uiso 1 1 calc R U . . .
H51C H 0.2675 0.0998 0.2747 0.141 Uiso 1 1 calc R U . . .
C14 C 0.11710(9) 0.2251(2) 0.33340(11) 0.0554(6) Uani 1 1 d . . . . .
H14 H 0.0879 0.1809 0.3154 0.067 Uiso 1 1 calc R U . . .
C67 C 0.57342(11) 0.6119(3) 0.37573(15) 0.0865(10) Uani 1 1 d . . . . .
H67 H 0.6059 0.6312 0.3773 0.104 Uiso 1 1 calc R U . . .
C85 C 0.32554(13) 0.3221(3) 0.03827(12) 0.0884(11) Uani 1 1 d . . . . .
H85 H 0.3356 0.3078 0.0075 0.106 Uiso 1 1 calc R U . . .
C79 C 0.31888(18) 0.9048(4) 0.1130(2) 0.1118(14) Uani 1 1 d . . . . .
H79 H 0.3088 0.9827 0.0999 0.134 Uiso 1 1 calc R U . . .
C16 C 0.16369(10) 0.3527(2) 0.40549(11) 0.0570(6) Uani 1 1 d . . . . .
H16 H 0.1671 0.3972 0.4378 0.068 Uiso 1 1 calc R U . . .
C59 C 0.39613(11) 0.5908(3) 0.46050(13) 0.0769(8) Uani 1 1 d . . . . .
H59 H 0.3997 0.5104 0.4722 0.092 Uiso 1 1 calc R U . . .
C66 C 0.54148(12) 0.5566(4) 0.33059(16) 0.1123(15) Uani 1 1 d . . . . .
H66 H 0.5519 0.5368 0.3006 0.135 Uiso 1 1 calc R U . . .
C40 C 0.15898(11) 0.9173(2) 0.10048(12) 0.0678(7) Uani 1 1 d . . . . .
C87 C 0.27068(12) 0.2832(3) 0.08649(14) 0.0826(9) Uani 1 1 d . . . . .
H87 H 0.2429 0.2423 0.0894 0.099 Uiso 1 1 calc R U . . .
C65 C 0.49391(11) 0.5290(3) 0.32789(13) 0.0842(10) Uani 1 1 d . . . . .
H65 H 0.4719 0.4915 0.2959 0.101 Uiso 1 1 calc R U . . .
C42 C 0.15756(17) 0.9112(3) 0.04047(13) 0.1051(13) Uani 1 1 d . . . . .
H42A H 0.1913 0.9042 0.0401 0.158 Uiso 1 1 calc R U . . .
H42B H 0.1423 0.9835 0.0209 0.158 Uiso 1 1 calc R U . . .
H42C H 0.1382 0.8421 0.0222 0.158 Uiso 1 1 calc R U . . .
C43 C 0.18588(15) 1.0313(2) 0.12550(15) 0.0932(11) Uani 1 1 d . . . . .
H43A H 0.1865 1.0394 0.1635 0.140 Uiso 1 1 calc R U . . .
H43B H 0.1686 1.0994 0.1037 0.140 Uiso 1 1 calc R U . . .
H43C H 0.2198 1.0285 0.1254 0.140 Uiso 1 1 calc R U . . .
C64 C 0.38509(15) 0.6767(5) 0.49292(18) 0.1111(14) Uani 1 1 d . . . . .
H64 H 0.3813 0.6548 0.5267 0.133 Uiso 1 1 calc R U . . .
C26 C 0.24200(17) 1.0033(3) 0.4059(2) 0.134(2) Uani 1 1 d . . . . .
H26A H 0.2768 0.9910 0.4282 0.201 Uiso 1 1 calc R U . . .
H26B H 0.2287 1.0689 0.4213 0.201 Uiso 1 1 calc R U . . .
H26C H 0.2392 1.0225 0.3679 0.201 Uiso 1 1 calc R U . . .
C86 C 0.28584(13) 0.2629(3) 0.04277(14) 0.0875(10) Uani 1 1 d . . . . .
H86 H 0.2686 0.2072 0.0153 0.105 Uiso 1 1 calc R U . . .
C23 C 0.16117(15) 0.9143(4) 0.3657(2) 0.1181(15) Uani 1 1 d . . . . .
H23A H 0.1629 0.9333 0.3294 0.177 Uiso 1 1 calc R U . . .
H23B H 0.1466 0.9814 0.3788 0.177 Uiso 1 1 calc R U . . .
H23C H 0.1406 0.8437 0.3628 0.177 Uiso 1 1 calc R U . . .
C7 C -0.00298(11) 0.2979(3) 0.08640(17) 0.0950(11) Uani 1 1 d . U . . .
C75 C 0.45683(12) 0.6084(4) 0.16326(15) 0.0995(12) Uani 1 1 d . . . . .
H75 H 0.4419 0.6843 0.1543 0.119 Uiso 1 1 calc R U . . .
C63 C 0.37962(15) 0.7920(5) 0.4765(2) 0.1191(17) Uani 1 1 d . . . . .
H63 H 0.3720 0.8505 0.4988 0.143 Uiso 1 1 calc R U . . .
C80 C 0.30286(16) 0.8104(4) 0.0800(2) 0.1074(13) Uani 1 1 d . . . . .
H80 H 0.2810 0.8225 0.0433 0.129 Uiso 1 1 calc R U . . .
C73 C 0.52600(15) 0.4814(6) 0.1747(2) 0.1244(18) Uani 1 1 d . . . . .
H73 H 0.5583 0.4698 0.1737 0.149 Uiso 1 1 calc R U . . .
C24 C 0.1939(7) 0.8558(11) 0.4551(5) 0.081(4) Uani 0.51(2) 1 d . . P A 1
H24A H 0.1700 0.7907 0.4431 0.121 Uiso 0.51(2) 1 calc R U P A 1
H24B H 0.1780 0.9246 0.4650 0.121 Uiso 0.51(2) 1 calc R U P A 1
H24C H 0.2219 0.8304 0.4872 0.121 Uiso 0.51(2) 1 calc R U P A 1
C72 C 0.50201(13) 0.3902(4) 0.18881(18) 0.1105(14) Uani 1 1 d . . . . .
H72 H 0.5173 0.3145 0.1973 0.133 Uiso 1 1 calc R U . . .
C41 C 0.10700(14) 0.9242(4) 0.1021(2) 0.1221(16) Uani 1 1 d . . . . .
H41A H 0.0886 0.8528 0.0852 0.183 Uiso 1 1 calc R U . . .
H41B H 0.0903 0.9944 0.0818 0.183 Uiso 1 1 calc R U . . .
H41C H 0.1085 0.9298 0.1405 0.183 Uiso 1 1 calc R U . . .
C19 C 0.06361(17) 0.4042(4) 0.4131(3) 0.143(2) Uani 1 1 d . . . . .
H19A H 0.0924 0.4555 0.4297 0.214 Uiso 1 1 calc R U . . .
H19B H 0.0434 0.4027 0.4368 0.214 Uiso 1 1 calc R U . . .
H19C H 0.0439 0.4350 0.3767 0.214 Uiso 1 1 calc R U . . .
C21 C 0.03914(19) 0.2034(6) 0.3773(3) 0.174(3) Uani 1 1 d . . . . .
H21A H 0.0217 0.2363 0.3406 0.261 Uiso 1 1 calc R U . . .
H21B H 0.0163 0.1971 0.3978 0.261 Uiso 1 1 calc R U . . .
H21C H 0.0520 0.1246 0.3736 0.261 Uiso 1 1 calc R U . . .
C22 C 0.1037(2) 0.2352(6) 0.4675(2) 0.165(2) Uani 1 1 d . . . . .
H22A H 0.1155 0.1539 0.4669 0.248 Uiso 1 1 calc R U . . .
H22B H 0.0788 0.2362 0.4853 0.248 Uiso 1 1 calc R U . . .
H22C H 0.1315 0.2861 0.4881 0.248 Uiso 1 1 calc R U . . .
C62 C 0.38507(14) 0.8234(3) 0.42793(19) 0.1033(13) Uani 1 1 d . . . . .
H62 H 0.3812 0.9040 0.4165 0.124 Uiso 1 1 calc R U . . .
C74 C 0.50420(15) 0.5881(6) 0.1621(2) 0.1318(18) Uani 1 1 d . . . . .
H74 H 0.5214 0.6511 0.1522 0.158 Uiso 1 1 calc R U . . .
C47 C 0.1278(5) 0.6957(9) 0.2296(6) 0.123(4) Uani 0.420(11) 1 d . U P B 1
H47A H 0.1196 0.6841 0.1899 0.184 Uiso 0.420(11) 1 calc R U P B 1
H47B H 0.1630 0.7143 0.2466 0.184 Uiso 0.420(11) 1 calc R U P B 1
H47C H 0.1081 0.7614 0.2360 0.184 Uiso 0.420(11) 1 calc R U P B 1
C44 C 0.0722(4) 0.5911(11) 0.2686(6) 0.140(4) Uani 0.476(10) 1 d . U P B 1
H44A H 0.0719 0.6594 0.2920 0.209 Uiso 0.476(10) 1 calc R U P B 1
H44B H 0.0728 0.5176 0.2891 0.209 Uiso 0.476(10) 1 calc R U P B 1
H44C H 0.0424 0.5926 0.2355 0.209 Uiso 0.476(10) 1 calc R U P B 1
C46 C 0.0858(3) 0.5093(8) 0.2516(5) 0.136(4) Uani 0.524(10) 1 d . U P B 2
H46A H 0.0840 0.5005 0.2886 0.204 Uiso 0.524(10) 1 calc R U P B 2
H46B H 0.0971 0.4348 0.2405 0.204 Uiso 0.524(10) 1 calc R U P B 2
H46C H 0.0529 0.5290 0.2254 0.204 Uiso 0.524(10) 1 calc R U P B 2
C45 C 0.0979(3) 0.7208(6) 0.2390(4) 0.130(3) Uani 0.580(11) 1 d . U P B 2
H45A H 0.1237 0.7723 0.2346 0.194 Uiso 0.580(11) 1 calc R U P B 2
H45B H 0.0879 0.7505 0.2692 0.194 Uiso 0.580(11) 1 calc R U P B 2
H45C H 0.0693 0.7204 0.2047 0.194 Uiso 0.580(11) 1 calc R U P B 2
C49 C 0.1483(2) 0.5048(6) 0.2668(3) 0.067(2) Uani 0.464(8) 1 d . . P B 1
H49 H 0.1383 0.4436 0.2859 0.081 Uiso 0.464(8) 1 calc R U P B 1
C48 C 0.16371(16) 0.5781(4) 0.2538(2) 0.0524(15) Uani 0.536(8) 1 d . . P B 2
H48 H 0.1815 0.6462 0.2496 0.063 Uiso 0.536(8) 1 calc R U P B 2
C25 C 0.2311(12) 0.8879(10) 0.4694(4) 0.114(7) Uani 0.49(2) 1 d . . P A 2
H25A H 0.2203 0.8140 0.4817 0.171 Uiso 0.49(2) 1 calc R U P A 2
H25B H 0.2173 0.9557 0.4829 0.171 Uiso 0.49(2) 1 calc R U P A 2
H25C H 0.2672 0.8924 0.4839 0.171 Uiso 0.49(2) 1 calc R U P A 2
C4 C -0.02055(17) 0.3881(6) 0.0397(3) 0.112(2) Uani 0.769(6) 1 d . U P C 1
H4A H -0.0562 0.3791 0.0206 0.168 Uiso 0.769(6) 1 calc R U P C 1
H4B H -0.0033 0.3747 0.0136 0.168 Uiso 0.769(6) 1 calc R U P C 1
H4C H -0.0135 0.4684 0.0549 0.168 Uiso 0.769(6) 1 calc R U P C 1
C6 C -0.0117(2) 0.1716(6) 0.0582(3) 0.150(3) Uani 0.769(6) 1 d . U P C 1
H6A H -0.0058 0.1102 0.0866 0.225 Uiso 0.769(6) 1 calc R U P C 1
H6B H 0.0112 0.1604 0.0380 0.225 Uiso 0.769(6) 1 calc R U P C 1
H6C H -0.0458 0.1660 0.0325 0.225 Uiso 0.769(6) 1 calc R U P C 1
C2 C -0.0317(2) 0.3166(10) 0.1244(3) 0.159(3) Uani 0.769(6) 1 d . U P C 1
H2A H -0.0669 0.3250 0.1026 0.238 Uiso 0.769(6) 1 calc R U P C 1
H2B H -0.0200 0.3887 0.1462 0.238 Uiso 0.769(6) 1 calc R U P C 1
H2C H -0.0270 0.2484 0.1492 0.238 Uiso 0.769(6) 1 calc R U P C 1
C5 C -0.0116(7) 0.262(3) 0.0232(10) 0.142(6) Uani 0.231(6) 1 d . U P C 2
H5A H 0.0123 0.2013 0.0224 0.212 Uiso 0.231(6) 1 calc R U P C 2
H5B H -0.0071 0.3327 0.0031 0.212 Uiso 0.231(6) 1 calc R U P C 2
H5C H -0.0452 0.2317 0.0058 0.212 Uiso 0.231(6) 1 calc R U P C 2
C3 C -0.0239(7) 0.426(2) 0.0828(12) 0.128(5) Uani 0.231(6) 1 d . U P C 2
H3A H -0.0049 0.4795 0.0676 0.193 Uiso 0.231(6) 1 calc R U P C 2
H3B H -0.0213 0.4534 0.1197 0.193 Uiso 0.231(6) 1 calc R U P C 2
H3C H -0.0587 0.4268 0.0587 0.193 Uiso 0.231(6) 1 calc R U P C 2
C1 C -0.0319(5) 0.2190(19) 0.1085(9) 0.0962(15) Uani 0.231(6) 1 d . U P C 2
H1A H -0.0253 0.2381 0.1474 0.144 Uiso 0.231(6) 1 calc R U P C 2
H1B H -0.0225 0.1365 0.1053 0.144 Uiso 0.231(6) 1 calc R U P C 2
H1C H -0.0671 0.2297 0.0876 0.144 Uiso 0.231(6) 1 calc R U P C 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
Ag1 S1 2.8315(6) . ?
Ag1 P2 2.4836(6) . ?
Ag1 P1 2.4996(6) . ?
Ti1 O3 1.9629(14) . ?
Ti1 O2 1.9584(14) . ?
Ti1 O4 1.9071(14) . ?
Ti1 O5 1.9061(14) . ?
Ti1 O6 2.1986(15) . ?
Ti1 O1 1.7948(14) . ?
S1 C29 1.785(2) . ?
S1 C34 1.783(2) . ?
S4 C12 1.785(2) . ?
S4 C13 1.785(2) . ?
S2 C32 1.789(2) . ?
S2 C17 1.787(2) . ?
S3 C10 1.784(2) . ?
S3 C36 1.787(2) . ?
P2 C53 1.825(2) . ?
P2 C70 1.827(2) . ?
P2 C60 1.823(2) . ?
P1 C83 1.821(2) . ?
P1 C77 1.825(3) . ?
P1 C76 1.835(3) . ?
O3 C27 1.322(2) . ?
O2 C35 1.320(2) . ?
O4 C11 1.324(2) . ?
O5 C18 1.320(2) . ?
O6 C49 1.145(6) . ?
O6 C48 1.165(5) . ?
O1 C50 1.415(3) . ?
C11 C10 1.408(3) . ?
C11 C12 1.408(3) . ?
C35 C34 1.414(3) . ?
C35 C36 1.409(3) . ?
C32 C27 1.402(3) . ?
C32 C33 1.385(3) . ?
N1 C47 1.334(9) . ?
N1 C44 1.516(9) . ?
N1 C46 1.346(8) . ?
N1 C45 1.503(7) . ?
N1 C49 1.330(6) . ?
N1 C48 1.330(5) . ?
C27 C29 1.415(3) . ?
C53 C58 1.382(3) . ?
C53 C54 1.395(4) . ?
C18 C13 1.404(3) . ?
C18 C17 1.413(3) . ?
C10 C28 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C34 1.388(3) . ?
C39 C38 1.391(3) . ?
C29 C30 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C12 1.386(3) . ?
C9 C8 1.400(4) . ?
C38 C37 1.398(3) . ?
C38 C40 1.530(3) . ?
C33 H33 0.9500 . ?
C33 C31 1.388(3) . ?
C36 C37 1.386(3) . ?
C13 C14 1.390(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.386(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.368(5) . ?
C28 H28 0.9500 . ?
C28 C8 1.388(3) . ?
C8 C7 1.529(4) . ?
C31 C30 1.398(3) . ?
C31 C01B 1.536(3) . ?
C37 H37 0.9500 . ?
C83 C84 1.398(3) . ?
C83 C88 1.369(3) . ?
C77 C82 1.363(4) . ?
C77 C78 1.386(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.383(4) . ?
C30 H30 0.9500 . ?
C17 C16 1.388(3) . ?
C70 C69 1.379(3) . ?
C70 C65 1.372(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.372(5) . ?
C60 C61 1.384(4) . ?
C60 C59 1.374(4) . ?
C50 H50 1.0000 . ?
C50 C52 1.499(4) . ?
C50 C51 1.455(4) . ?
C01B C26 1.523(5) . ?
C01B C23 1.522(5) . ?
C01B C24 1.593(9) . ?
C01B C25 1.534(10) . ?
C82 H82 0.9500 . ?
C82 C80 1.383(5) . ?
C88 H88 0.9500 . ?
C88 C87 1.394(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(4) . ?
C78 H78 0.9500 . ?
C78 C81 1.392(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(4) . ?
C68 C67 1.357(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C76 C71 1.375(5) . ?
C76 C75 1.382(4) . ?
C55 H55 0.9500 . ?
C69 H69 0.9500 . ?
C15 C20 1.532(4) . ?
C15 C14 1.391(4) . ?
C15 C16 1.393(4) . ?
C20 C19 1.485(5) . ?
C20 C21 1.473(5) . ?
C20 C22 1.558(6) . ?
C81 H81 0.9500 . ?
C81 C79 1.374(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C14 H14 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.362(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.365(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.343(6) . ?
C16 H16 0.9500 . ?
C59 H59 0.9500 . ?
C59 C64 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(4) . ?
C40 C42 1.539(4) . ?
C40 C43 1.525(4) . ?
C40 C41 1.517(5) . ?
C87 H87 0.9500 . ?
C87 C86 1.365(5) . ?
C65 H65 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.359(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C86 H86 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 C4 1.524(6) . ?
C7 C6 1.580(7) . ?
C7 C2 1.502(8) . ?
C7 C5 1.62(3) . ?
C7 C3 1.56(2) . ?
C7 C1 1.464(16) . ?
C75 H75 0.9500 . ?
C75 C74 1.396(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.366(6) . ?
C80 H80 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.358(6) . ?
C73 C74 1.344(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C72 H72 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C62 H62 0.9500 . ?
C74 H74 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
P2 Ag1 S1 102.638(18) . . ?
P2 Ag1 P1 132.28(2) . . ?
P1 Ag1 S1 105.49(2) . . ?
O3 Ti1 O6 85.85(6) . . ?
O2 Ti1 O3 87.29(6) . . ?
O2 Ti1 O6 84.09(6) . . ?
O4 Ti1 O3 169.33(6) . . ?
O4 Ti1 O2 88.87(6) . . ?
O4 Ti1 O6 83.85(6) . . ?
O5 Ti1 O3 89.57(6) . . ?
O5 Ti1 O2 168.91(6) . . ?
O5 Ti1 O4 92.33(6) . . ?
O5 Ti1 O6 85.08(6) . . ?
O1 Ti1 O3 94.15(6) . . ?
O1 Ti1 O2 93.81(6) . . ?
O1 Ti1 O4 96.04(6) . . ?
O1 Ti1 O5 97.02(7) . . ?
O1 Ti1 O6 177.90(7) . . ?
C29 S1 Ag1 106.18(7) . . ?
C34 S1 Ag1 102.18(7) . . ?
C34 S1 C29 103.11(9) . . ?
C12 S4 C13 103.82(10) . . ?
C17 S2 C32 105.30(10) . . ?
C10 S3 C36 108.08(10) . . ?
C53 P2 Ag1 117.94(7) . . ?
C53 P2 C70 104.07(11) . . ?
C70 P2 Ag1 112.92(8) . . ?
C60 P2 Ag1 113.76(8) . . ?
C60 P2 C53 103.96(11) . . ?
C60 P2 C70 102.53(11) . . ?
C83 P1 Ag1 121.07(8) . . ?
C83 P1 C77 105.62(12) . . ?
C83 P1 C76 100.99(12) . . ?
C77 P1 Ag1 105.44(8) . . ?
C77 P1 C76 104.03(13) . . ?
C76 P1 Ag1 117.99(9) . . ?
C27 O3 Ti1 129.08(12) . . ?
C35 O2 Ti1 136.88(12) . . ?
C11 O4 Ti1 134.45(13) . . ?
C18 O5 Ti1 134.05(13) . . ?
C49 O6 Ti1 154.7(3) . . ?
C48 O6 Ti1 151.0(3) . . ?
C50 O1 Ti1 139.46(15) . . ?
O4 C11 C10 121.49(18) . . ?
O4 C11 C12 120.8(2) . . ?
C10 C11 C12 117.7(2) . . ?
O2 C35 C34 120.10(18) . . ?
O2 C35 C36 122.80(17) . . ?
C36 C35 C34 117.10(18) . . ?
C27 C32 S2 120.30(15) . . ?
C33 C32 S2 118.48(16) . . ?
C33 C32 C27 120.90(18) . . ?
C47 N1 C44 119.9(6) . . ?
C46 N1 C45 118.4(6) . . ?
C49 N1 C47 123.6(6) . . ?
C49 N1 C44 116.0(5) . . ?
C48 N1 C46 123.8(5) . . ?
C48 N1 C45 116.8(5) . . ?
O3 C27 C32 122.18(17) . . ?
O3 C27 C29 120.90(18) . . ?
C32 C27 C29 116.92(17) . . ?
C58 C53 P2 123.5(2) . . ?
C58 C53 C54 118.8(2) . . ?
C54 C53 P2 117.76(19) . . ?
O5 C18 C13 121.33(19) . . ?
O5 C18 C17 120.94(19) . . ?
C13 C18 C17 117.73(19) . . ?
C11 C10 S3 121.15(16) . . ?
C28 C10 S3 117.70(18) . . ?
C28 C10 C11 120.5(2) . . ?
C34 C39 H39 119.1 . . ?
C34 C39 C38 121.88(19) . . ?
C38 C39 H39 119.1 . . ?
C27 C29 S1 120.71(15) . . ?
C30 C29 S1 118.56(15) . . ?
C30 C29 C27 120.68(19) . . ?
C12 C9 H9 118.8 . . ?
C12 C9 C8 122.5(2) . . ?
C8 C9 H9 118.8 . . ?
C35 C34 S1 120.01(15) . . ?
C39 C34 S1 118.74(15) . . ?
C39 C34 C35 121.22(19) . . ?
C11 C12 S4 120.68(17) . . ?
C9 C12 S4 118.84(17) . . ?
C9 C12 C11 120.3(2) . . ?
C39 C38 C37 116.6(2) . . ?
C39 C38 C40 122.8(2) . . ?
C37 C38 C40 120.6(2) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C31 122.9(2) . . ?
C31 C33 H33 118.6 . . ?
C35 C36 S3 122.14(16) . . ?
C37 C36 S3 117.18(17) . . ?
C37 C36 C35 120.23(19) . . ?
C18 C13 S4 120.72(17) . . ?
C14 C13 S4 118.98(18) . . ?
C14 C13 C18 120.2(2) . . ?
C53 C58 H58 119.6 . . ?
C53 C58 C57 120.8(3) . . ?
C57 C58 H58 119.6 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57 120.0 . . ?
C10 C28 H28 118.9 . . ?
C8 C28 C10 122.2(2) . . ?
C8 C28 H28 118.9 . . ?
C9 C8 C7 120.4(2) . . ?
C28 C8 C9 116.7(2) . . ?
C28 C8 C7 122.8(3) . . ?
C33 C31 C30 116.21(19) . . ?
C33 C31 C01B 122.5(2) . . ?
C30 C31 C01B 121.3(2) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 C38 122.9(2) . . ?
C36 C37 H37 118.5 . . ?
C84 C83 P1 122.8(2) . . ?
C88 C83 P1 118.95(18) . . ?
C88 C83 C84 118.3(2) . . ?
C82 C77 P1 123.6(2) . . ?
C82 C77 C78 118.6(3) . . ?
C78 C77 P1 117.7(2) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C29 C30 C31 122.38(19) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C18 C17 S2 120.81(17) . . ?
C16 C17 S2 118.69(18) . . ?
C16 C17 C18 120.3(2) . . ?
C69 C70 P2 123.31(19) . . ?
C65 C70 P2 118.43(19) . . ?
C65 C70 C69 118.3(2) . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C61 C60 P2 117.4(2) . . ?
C59 C60 P2 124.1(2) . . ?
C59 C60 C61 118.5(3) . . ?
O1 C50 H50 106.6 . . ?
O1 C50 C52 107.9(2) . . ?
O1 C50 C51 113.4(2) . . ?
C52 C50 H50 106.6 . . ?
C51 C50 H50 106.6 . . ?
C51 C50 C52 115.4(3) . . ?
C31 C01B C24 112.2(4) . . ?
C26 C01B C31 111.2(2) . . ?
C26 C01B C24 123.4(7) . . ?
C26 C01B C25 92.1(10) . . ?
C23 C01B C31 108.5(2) . . ?
C23 C01B C26 105.2(3) . . ?
C23 C01B C24 93.6(7) . . ?
C23 C01B C25 128.8(12) . . ?
C25 C01B C31 109.1(5) . . ?
C77 C82 H82 119.9 . . ?
C77 C82 C80 120.2(3) . . ?
C80 C82 H82 119.9 . . ?
C83 C88 H88 119.3 . . ?
C83 C88 C87 121.3(3) . . ?
C87 C88 H88 119.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C81 120.1(4) . . ?
C81 C78 H78 119.9 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C71 C76 P1 117.5(2) . . ?
C71 C76 C75 118.6(3) . . ?
C75 C76 P1 123.9(3) . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C70 C69 C68 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C14 C15 C20 122.5(2) . . ?
C14 C15 C16 116.6(2) . . ?
C16 C15 C20 120.8(3) . . ?
C15 C20 C22 108.8(3) . . ?
C19 C20 C15 109.6(3) . . ?
C19 C20 C22 104.9(4) . . ?
C21 C20 C15 112.9(3) . . ?
C21 C20 C19 112.2(4) . . ?
C21 C20 C22 108.1(4) . . ?
C78 C81 H81 119.9 . . ?
C79 C81 C78 120.3(4) . . ?
C79 C81 H81 119.9 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61 119.8 . . ?
C76 C71 H71 119.5 . . ?
C76 C71 C72 121.0(4) . . ?
C72 C71 H71 119.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C13 C14 C15 122.7(2) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C68 C67 H67 120.4 . . ?
C68 C67 C66 119.2(3) . . ?
C66 C67 H67 120.4 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.4(3) . . ?
C86 C85 H85 119.8 . . ?
C81 C79 H79 120.6 . . ?
C80 C79 C81 118.8(4) . . ?
C80 C79 H79 120.6 . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C64 120.5(4) . . ?
C64 C59 H59 119.7 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C65 120.7(3) . . ?
C65 C66 H66 119.6 . . ?
C38 C40 C42 109.3(2) . . ?
C43 C40 C38 112.4(2) . . ?
C43 C40 C42 107.3(3) . . ?
C41 C40 C38 109.4(3) . . ?
C41 C40 C42 110.4(3) . . ?
C41 C40 C43 107.9(3) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 C88 119.4(3) . . ?
C86 C87 H87 120.3 . . ?
C70 C65 C66 120.4(3) . . ?
C70 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C59 C64 H64 119.8 . . ?
C63 C64 C59 120.4(4) . . ?
C63 C64 H64 119.8 . . ?
C01B C26 H26A 109.5 . . ?
C01B C26 H26B 109.5 . . ?
C01B C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C85 C86 C87 120.5(3) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C01B C23 H23A 109.5 . . ?
C01B C23 H23B 109.5 . . ?
C01B C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C7 C6 106.3(3) . . ?
C8 C7 C5 110.0(8) . . ?
C8 C7 C3 106.5(8) . . ?
C4 C7 C8 113.3(3) . . ?
C4 C7 C6 106.2(5) . . ?
C2 C7 C8 109.6(4) . . ?
C2 C7 C4 108.4(5) . . ?
C2 C7 C6 113.1(5) . . ?
C3 C7 C5 104.4(14) . . ?
C1 C7 C8 116.5(7) . . ?
C1 C7 C5 109.6(13) . . ?
C1 C7 C3 109.1(12) . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.2(4) . . ?
C74 C75 H75 120.4 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
C82 C80 H80 119.0 . . ?
C79 C80 C82 122.0(4) . . ?
C79 C80 H80 119.0 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C74 C73 C72 120.2(4) . . ?
C01B C24 H24A 109.5 . . ?
C01B C24 H24B 109.5 . . ?
C01B C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.6(4) . . ?
C73 C72 H72 120.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C75 C74 H74 119.3 . . ?
C73 C74 C75 121.4(4) . . ?
C73 C74 H74 119.3 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C49 N1 129.7(5) . . ?
O6 C49 H49 115.2 . . ?
N1 C49 H49 115.2 . . ?
O6 C48 N1 127.8(4) . . ?
O6 C48 H48 116.1 . . ?
N1 C48 H48 116.1 . . ?
C01B C25 H25A 109.5 . . ?
C01B C25 H25B 109.5 . . ?
C01B C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Ag1 S1 C29 C27 -15.79(18) . . . . ?
Ag1 S1 C29 C30 161.78(15) . . . . ?
Ag1 S1 C34 C35 27.85(17) . . . . ?
Ag1 S1 C34 C39 -150.32(16) . . . . ?
Ag1 P2 C53 C58 132.71(19) . . . . ?
Ag1 P2 C53 C54 -46.4(2) . . . . ?
Ag1 P2 C70 C69 147.8(2) . . . . ?
Ag1 P2 C70 C65 -31.8(3) . . . . ?
Ag1 P2 C60 C61 -52.5(2) . . . . ?
Ag1 P2 C60 C59 125.9(2) . . . . ?
Ag1 P1 C83 C84 -162.5(2) . . . . ?
Ag1 P1 C83 C88 16.1(3) . . . . ?
Ag1 P1 C77 C82 -131.4(2) . . . . ?
Ag1 P1 C77 C78 45.5(2) . . . . ?
Ag1 P1 C76 C71 70.9(3) . . . . ?
Ag1 P1 C76 C75 -111.2(3) . . . . ?
Ti1 O3 C27 C32 86.7(2) . . . . ?
Ti1 O3 C27 C29 -92.9(2) . . . . ?
Ti1 O2 C35 C34 96.2(2) . . . . ?
Ti1 O2 C35 C36 -84.5(2) . . . . ?
Ti1 O4 C11 C10 91.6(2) . . . . ?
Ti1 O4 C11 C12 -89.9(2) . . . . ?
Ti1 O5 C18 C13 89.1(2) . . . . ?
Ti1 O5 C18 C17 -91.5(2) . . . . ?
Ti1 O6 C49 N1 -175.0(3) . . . . ?
Ti1 O6 C48 N1 174.4(2) . . . . ?
Ti1 O1 C50 C52 171.0(2) . . . . ?
Ti1 O1 C50 C51 -59.9(4) . . . . ?
S1 C29 C30 C31 -177.51(17) . . . . ?
S4 C13 C14 C15 175.9(2) . . . . ?
S2 C32 C27 O3 8.5(3) . . . . ?
S2 C32 C27 C29 -171.88(15) . . . . ?
S2 C32 C33 C31 173.02(17) . . . . ?
S2 C17 C16 C15 -175.5(2) . . . . ?
S3 C10 C28 C8 170.6(2) . . . . ?
S3 C36 C37 C38 -171.9(2) . . . . ?
P2 C53 C58 C57 -179.1(2) . . . . ?
P2 C53 C54 C55 179.5(2) . . . . ?
P2 C70 C69 C68 179.6(2) . . . . ?
P2 C70 C65 C66 -179.3(3) . . . . ?
P2 C60 C61 C62 178.9(2) . . . . ?
P2 C60 C59 C64 -178.9(3) . . . . ?
P1 C83 C84 C85 179.1(2) . . . . ?
P1 C83 C88 C87 -179.1(2) . . . . ?
P1 C77 C82 C80 178.3(3) . . . . ?
P1 C77 C78 C81 -178.9(3) . . . . ?
P1 C76 C71 C72 176.8(3) . . . . ?
P1 C76 C75 C74 -177.3(3) . . . . ?
O3 Ti1 O1 C50 156.7(3) . . . . ?
O3 C27 C29 S1 -4.2(3) . . . . ?
O3 C27 C29 C30 178.26(18) . . . . ?
O2 Ti1 O1 C50 -115.7(3) . . . . ?
O2 C35 C34 S1 -0.9(3) . . . . ?
O2 C35 C34 C39 177.26(19) . . . . ?
O2 C35 C36 S3 -5.8(3) . . . . ?
O2 C35 C36 C37 -177.91(19) . . . . ?
O4 Ti1 O1 C50 -26.5(3) . . . . ?
O4 C11 C10 S3 6.4(3) . . . . ?
O4 C11 C10 C28 177.3(2) . . . . ?
O4 C11 C12 S4 -1.7(3) . . . . ?
O4 C11 C12 C9 -176.6(2) . . . . ?
O5 Ti1 O1 C50 66.6(3) . . . . ?
O5 C18 C13 S4 2.2(3) . . . . ?
O5 C18 C13 C14 178.2(2) . . . . ?
O5 C18 C17 S2 -2.9(3) . . . . ?
O5 C18 C17 C16 -178.1(2) . . . . ?
C11 C10 C28 C8 -0.6(4) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C32 S2 C17 C18 83.42(19) . . . . ?
C32 S2 C17 C16 -101.34(19) . . . . ?
C32 C27 C29 S1 176.20(14) . . . . ?
C32 C27 C29 C30 -1.3(3) . . . . ?
C32 C33 C31 C30 -0.8(3) . . . . ?
C32 C33 C31 C01B 177.9(2) . . . . ?
C27 C32 C33 C31 -0.5(3) . . . . ?
C27 C29 C30 C31 0.1(3) . . . . ?
C53 P2 C70 C69 -83.1(2) . . . . ?
C53 P2 C70 C65 97.3(3) . . . . ?
C53 P2 C60 C61 177.9(2) . . . . ?
C53 P2 C60 C59 -3.7(3) . . . . ?
C53 C58 C57 C56 -0.4(5) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C18 C17 C16 C15 -0.2(4) . . . . ?
C10 S3 C36 C35 82.91(19) . . . . ?
C10 S3 C36 C37 -104.74(19) . . . . ?
C10 C11 C12 S4 176.91(16) . . . . ?
C10 C11 C12 C9 2.0(3) . . . . ?
C10 C28 C8 C9 1.6(4) . . . . ?
C10 C28 C8 C7 -174.9(3) . . . . ?
C39 C38 C37 C36 -2.0(4) . . . . ?
C39 C38 C40 C42 126.9(3) . . . . ?
C39 C38 C40 C43 7.9(4) . . . . ?
C39 C38 C40 C41 -112.0(3) . . . . ?
C29 S1 C34 C35 -82.21(18) . . . . ?
C29 S1 C34 C39 99.62(18) . . . . ?
C9 C8 C7 C4 174.8(4) . . . . ?
C9 C8 C7 C6 -68.9(5) . . . . ?
C9 C8 C7 C2 53.6(6) . . . . ?
C9 C8 C7 C5 -122.2(11) . . . . ?
C9 C8 C7 C3 125.2(12) . . . . ?
C9 C8 C7 C1 3.2(12) . . . . ?
C34 S1 C29 C27 91.25(17) . . . . ?
C34 S1 C29 C30 -91.17(18) . . . . ?
C34 C35 C36 S3 173.56(15) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C34 C39 C38 C37 1.4(4) . . . . ?
C34 C39 C38 C40 -178.6(2) . . . . ?
C12 S4 C13 C18 -87.26(19) . . . . ?
C12 S4 C13 C14 96.6(2) . . . . ?
C12 C11 C10 S3 -172.17(15) . . . . ?
C12 C11 C10 C28 -1.3(3) . . . . ?
C12 C9 C8 C28 -0.9(4) . . . . ?
C12 C9 C8 C7 175.8(3) . . . . ?
C38 C39 C34 S1 178.86(18) . . . . ?
C38 C39 C34 C35 0.7(3) . . . . ?
C33 C32 C27 O3 -178.02(18) . . . . ?
C33 C32 C27 C29 1.6(3) . . . . ?
C33 C31 C30 C29 1.0(3) . . . . ?
C33 C31 C01B C26 145.7(3) . . . . ?
C33 C31 C01B C23 -99.1(3) . . . . ?
C33 C31 C01B C24 2.9(9) . . . . ?
C33 C31 C01B C25 45.6(13) . . . . ?
C36 S3 C10 C11 -84.52(19) . . . . ?
C36 S3 C10 C28 104.35(19) . . . . ?
C36 C35 C34 S1 179.76(15) . . . . ?
C36 C35 C34 C39 -2.1(3) . . . . ?
C13 S4 C12 C11 86.51(19) . . . . ?
C13 S4 C12 C9 -98.5(2) . . . . ?
C13 C18 C17 S2 176.52(16) . . . . ?
C13 C18 C17 C16 1.4(3) . . . . ?
C58 C53 C54 C55 0.4(4) . . . . ?
C58 C57 C56 C55 0.5(5) . . . . ?
C57 C56 C55 C54 -0.2(5) . . . . ?
C28 C8 C7 C4 -8.7(6) . . . . ?
C28 C8 C7 C6 107.5(4) . . . . ?
C28 C8 C7 C2 -129.9(5) . . . . ?
C28 C8 C7 C5 54.2(12) . . . . ?
C28 C8 C7 C3 -58.4(12) . . . . ?
C28 C8 C7 C1 179.7(12) . . . . ?
C8 C9 C12 S4 -175.9(2) . . . . ?
C8 C9 C12 C11 -0.9(4) . . . . ?
C37 C38 C40 C42 -53.0(4) . . . . ?
C37 C38 C40 C43 -172.1(3) . . . . ?
C37 C38 C40 C41 68.0(4) . . . . ?
C83 P1 C77 C82 -2.1(3) . . . . ?
C83 P1 C77 C78 174.8(2) . . . . ?
C83 P1 C76 C71 -63.5(3) . . . . ?
C83 P1 C76 C75 114.5(3) . . . . ?
C83 C84 C85 C86 -0.5(5) . . . . ?
C83 C88 C87 C86 0.4(5) . . . . ?
C77 P1 C83 C84 78.1(2) . . . . ?
C77 P1 C83 C88 -103.3(2) . . . . ?
C77 P1 C76 C71 -172.8(2) . . . . ?
C77 P1 C76 C75 5.2(3) . . . . ?
C77 C82 C80 C79 -0.1(6) . . . . ?
C77 C78 C81 C79 1.0(6) . . . . ?
C84 C83 C88 C87 -0.5(4) . . . . ?
C84 C85 C86 C87 0.5(5) . . . . ?
C30 C31 C01B C26 -35.8(4) . . . . ?
C30 C31 C01B C23 79.5(3) . . . . ?
C30 C31 C01B C24 -178.6(8) . . . . ?
C30 C31 C01B C25 -135.9(13) . . . . ?
C17 S2 C32 C27 -90.58(18) . . . . ?
C17 S2 C32 C33 95.83(18) . . . . ?
C17 C18 C13 S4 -177.24(16) . . . . ?
C17 C18 C13 C14 -1.2(3) . . . . ?
C70 P2 C53 C58 6.7(2) . . . . ?
C70 P2 C53 C54 -172.35(19) . . . . ?
C70 P2 C60 C61 69.7(2) . . . . ?
C70 P2 C60 C59 -111.9(2) . . . . ?
C60 P2 C53 C58 -100.3(2) . . . . ?
C60 P2 C53 C54 80.6(2) . . . . ?
C60 P2 C70 C69 25.0(3) . . . . ?
C60 P2 C70 C65 -154.6(2) . . . . ?
C60 C61 C62 C63 -0.1(5) . . . . ?
C60 C59 C64 C63 0.4(6) . . . . ?
C01B C31 C30 C29 -177.7(2) . . . . ?
C82 C77 C78 C81 -1.8(5) . . . . ?
C88 C83 C84 C85 0.5(4) . . . . ?
C88 C87 C86 C85 -0.4(5) . . . . ?
C54 C53 C58 C57 -0.1(4) . . . . ?
C78 C77 C82 C80 1.4(5) . . . . ?
C78 C81 C79 C80 0.3(7) . . . . ?
C68 C67 C66 C65 0.5(7) . . . . ?
C76 P1 C83 C84 -30.0(3) . . . . ?
C76 P1 C83 C88 148.6(2) . . . . ?
C76 P1 C77 C82 103.8(3) . . . . ?
C76 P1 C77 C78 -79.3(2) . . . . ?
C76 C71 C72 C73 1.4(6) . . . . ?
C76 C75 C74 C73 -0.1(7) . . . . ?
C69 C70 C65 C66 1.1(5) . . . . ?
C69 C68 C67 C66 -0.2(6) . . . . ?
C20 C15 C14 C13 -177.3(3) . . . . ?
C20 C15 C16 C17 177.5(3) . . . . ?
C81 C79 C80 C82 -0.8(7) . . . . ?
C61 C60 C59 C64 -0.6(4) . . . . ?
C71 C76 C75 C74 0.6(5) . . . . ?
C14 C15 C20 C19 -124.3(4) . . . . ?
C14 C15 C20 C21 1.5(5) . . . . ?
C14 C15 C20 C22 121.6(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C67 C68 C69 C70 0.3(5) . . . . ?
C67 C66 C65 C70 -1.0(7) . . . . ?
C16 C15 C20 C19 57.1(5) . . . . ?
C16 C15 C20 C21 -177.1(4) . . . . ?
C16 C15 C20 C22 -57.0(4) . . . . ?
C16 C15 C14 C13 1.4(4) . . . . ?
C59 C60 C61 C62 0.4(4) . . . . ?
C59 C64 C63 C62 -0.1(6) . . . . ?
C40 C38 C37 C36 177.9(2) . . . . ?
C65 C70 C69 C68 -0.7(4) . . . . ?
C64 C63 C62 C61 -0.1(6) . . . . ?
C75 C76 C71 C72 -1.3(5) . . . . ?
C72 C73 C74 C75 0.2(8) . . . . ?
C74 C73 C72 C71 -0.8(7) . . . . ?
C47 N1 C49 O6 -6.7(13) . . . . ?
C47 N1 C48 O6 -162.8(8) . . . . ?
C44 N1 C49 O6 -178.9(9) . . . . ?
C44 N1 C48 O6 49.1(19) . . . . ?
C46 N1 C49 O6 151.2(10) . . . . ?
C46 N1 C48 O6 -7.0(10) . . . . ?
C45 N1 C49 O6 -35(2) . . . . ?
C45 N1 C48 O6 -175.3(6) . . . . ?
C49 O6 C48 N1 -12.6(6) . . . . ?
C49 N1 C48 O6 12.1(5) . . . . ?
C48 O6 C49 N1 13.0(6) . . . . ?
C48 N1 C49 O6 -12.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.849
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_Ti2Ag4
_database_code_depnum_ccdc_archive 'CCDC 2262776'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H88 Ag4 O10 S8 Ti2, 0.5(C8 H12 N4)'
_chemical_formula_sum            'C84 H94 Ag4 N2 O10 S8 Ti2'
_chemical_formula_weight         2075.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONAgTiS
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   15.9991(4)
_cell_length_b                   15.9991(4)
_cell_length_c                   18.5546(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4749.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6989
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.2410
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.697
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  78.00   0.50   20.00    --   13.79  20.00 -39.00  126
  2  ω    -16.00  10.00   0.50   20.00    --  -14.57 -99.00 -30.00   52
  3  ω    -26.00  17.00   0.50   20.00    --  -14.57 -99.00  60.00   86
  4  ω    -52.00  -5.00   0.50   20.00    --   13.79 -20.00 153.00   94
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0056914000
_diffrn_orient_matrix_UB_12      -0.0078898000
_diffrn_orient_matrix_UB_13      0.0373197000
_diffrn_orient_matrix_UB_21      -0.0094049000
_diffrn_orient_matrix_UB_22      0.0427914000
_diffrn_orient_matrix_UB_23      0.0056769000
_diffrn_orient_matrix_UB_31      -0.0429585000
_diffrn_orient_matrix_UB_32      -0.0083574000
_diffrn_orient_matrix_UB_33      -0.0061425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2819
_reflns_number_total             4597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0624P)²+1.1044P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C15) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Fixed Sof: H15B(0.25) H15C(0.25) H15A(0.25) H11A(0.5) H11C(0.5) H11B(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5)
6.a Riding coordinates:
 C15(H15B,H15C,H15A)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C11(H11A,H11C,H11B), C1(H1A,H1B,H1C)
;
_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
Ag1 Ag 0.59489(2) 0.59489(2) 0.37150(2) 0.04352(12) Uani 1 2 d S T P . .
Ti1 Ti 0.56185(4) 0.43815(4) 0.5000 0.03077(19) Uani 1 4 d S T P . .
S1 S 0.48600(4) 0.27021(4) 0.35040(4) 0.03790(16) Uani 1 1 d . . . . .
O1 O 0.56398(11) 0.43602(11) 0.39068(13) 0.0327(5) Uani 1 2 d S T P . .
O3 O 0.55529(13) 0.55529(13) 0.5000 0.0341(7) Uani 1 4 d S T P . .
O2 O 0.55857(15) 0.31756(14) 0.5000 0.0353(5) Uani 1 2 d S T P . .
C13 C 0.5051(2) 0.2550(2) 0.5000 0.0330(7) Uani 1 2 d S T P . .
C14 C 0.61629(18) 0.38371(18) 0.3580(2) 0.0357(7) Uani 1 2 d S T P . .
C8 C 0.59229(15) 0.30157(16) 0.34019(14) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.47561(15) 0.21933(15) 0.43551(14) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.64818(17) 0.24647(17) 0.30823(15) 0.0428(6) Uani 1 1 d . . . . .
H9 H 0.6302 0.1914 0.2970 0.051 Uiso 1 1 calc R U . . .
C5 C 0.42498(17) 0.14808(16) 0.43604(17) 0.0429(6) Uani 1 1 d . . . . .
H5 H 0.4071 0.1249 0.3915 0.051 Uiso 1 1 calc R U . . .
C10 C 0.73006(17) 0.26994(17) 0.2923(2) 0.0429(8) Uani 1 2 d S T P . .
C7 C 0.4001(2) 0.1102(2) 0.5000 0.0454(9) Uani 1 2 d S T P . .
C6 C 0.3433(3) 0.0329(3) 0.5000 0.0576(11) Uani 1 2 d S T P . .
C2 C 0.7905(2) 0.2095(2) 0.2540(3) 0.0591(12) Uani 1 2 d S TU P . .
C15 C 0.7446(3) 0.2554(3) 0.5000 0.092(2) Uani 1 4 d DS TU P . .
H15B H 0.7141 0.2531 0.5445 0.137 Uiso 0.25 1 d R U P A -1
H15C H 0.7070 0.2460 0.4605 0.137 Uiso 0.25 1 d R U P A -1
H15A H 0.7703 0.3092 0.4950 0.137 Uiso 0.25 1 d R U P A -1
C16 C 0.8080(4) 0.1920(4) 0.5000 0.092(2) Uani 1 4 d DS TU P . .
C4 C 0.3607(4) -0.0215(3) 0.4347(3) 0.127(2) Uani 1 1 d . U . . .
H4A H 0.3513 0.0110 0.3907 0.190 Uiso 1 1 calc R U . . .
H4B H 0.3232 -0.0699 0.4352 0.190 Uiso 1 1 calc R U . . .
H4C H 0.4189 -0.0407 0.4360 0.190 Uiso 1 1 calc R U . . .
N1 N 0.8576(4) 0.1424(4) 0.5000 0.189(7) Uani 1 4 d S T P . .
C3 C 0.7693(4) 0.1221(3) 0.2664(4) 0.153(3) Uani 1 1 d . U . . .
H3A H 0.7793 0.1080 0.3171 0.230 Uiso 1 1 calc R U . . .
H3B H 0.8040 0.0865 0.2356 0.230 Uiso 1 1 calc R U . . .
H3C H 0.7102 0.1130 0.2549 0.230 Uiso 1 1 calc R U . . .
C11 C 0.2555(4) 0.0611(4) 0.5000 0.135(4) Uani 1 2 d S TU P . .
H11A H 0.2324 0.0561 0.4512 0.203 Uiso 0.5 1 calc R U P B -1
H11C H 0.2528 0.1195 0.5156 0.203 Uiso 0.5 1 calc R U P B -1
H11B H 0.2229 0.0263 0.5332 0.203 Uiso 0.5 1 calc R U P B -1
C1 C 0.7773(3) 0.2227(3) 0.1730(4) 0.128(3) Uani 1 2 d S TU P . .
H1A H 0.7175 0.2205 0.1620 0.193 Uiso 0.5 1 calc R U P C -1
H1B H 0.8065 0.1786 0.1462 0.193 Uiso 0.5 1 calc R U P C -1
H1C H 0.7997 0.2773 0.1590 0.193 Uiso 0.5 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
Ag1 S1 2.5468(7) 15_665 ?
Ag1 S1 2.5468(7) 2_665 ?
Ag1 O3 2.5471(11) . ?
Ti1 Ti1 2.7990(18) 9_666 ?
Ti1 O1 2.029(2) . ?
Ti1 O1 2.029(2) 10_556 ?
Ti1 O3 1.877(2) 9_666 ?
Ti1 O3 1.877(2) . ?
Ti1 O2 1.930(2) . ?
Ti1 O2 1.930(2) 15_665 ?
S1 Ag1 2.5468(7) 2_665 ?
S1 C8 1.783(2) . ?
S1 C12 1.784(3) . ?
O1 C14 1.330(5) . ?
O3 Ag1 2.5471(11) 10_556 ?
O3 Ti1 1.877(2) 9_666 ?
O2 C13 1.316(4) . ?
C13 C12 1.407(3) 10_556 ?
C13 C12 1.407(3) . ?
C14 C8 1.408(3) . ?
C14 C8 1.408(3) 15_665 ?
C8 C9 1.389(4) . ?
C12 C5 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C7 1.391(4) . ?
C10 C9 1.395(3) 15_665 ?
C10 C2 1.541(6) . ?
C7 C5 1.391(4) 10_556 ?
C7 C6 1.535(5) . ?
C6 C4 1.518(5) . ?
C6 C4 1.518(5) 10_556 ?
C6 C11 1.477(8) . ?
C2 C3 1.457(5) . ?
C2 C3 1.457(5) 15_665 ?
C2 C1 1.533(10) . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9602 . ?
C15 H15A 0.9589 . ?
C15 C16 1.434(8) . ?
C16 N1 1.122(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
S1 Ag1 S1 146.89(3) 15_665 2_665 ?
S1 Ag1 O3 103.20(2) 2_665 . ?
S1 Ag1 O3 103.20(2) 15_665 . ?
O1 Ti1 Ti1 91.36(7) . 9_666 ?
O1 Ti1 Ti1 91.36(7) 10_556 9_666 ?
O1 Ti1 O1 177.28(15) . 10_556 ?
O3 Ti1 Ti1 41.79(7) 9_666 9_666 ?
O3 Ti1 Ti1 41.79(7) . 9_666 ?
O3 Ti1 O1 91.01(5) . . ?
O3 Ti1 O1 91.01(5) 9_666 . ?
O3 Ti1 O1 91.01(5) 9_666 10_556 ?
O3 Ti1 O1 91.01(5) . 10_556 ?
O3 Ti1 O3 83.59(14) 9_666 . ?
O3 Ti1 O2 91.65(10) 9_666 . ?
O3 Ti1 O2 175.23(11) . . ?
O3 Ti1 O2 175.23(11) 9_666 15_665 ?
O3 Ti1 O2 91.65(10) . 15_665 ?
O2 Ti1 Ti1 133.44(7) . 9_666 ?
O2 Ti1 Ti1 133.44(7) 15_665 9_666 ?
O2 Ti1 O1 89.06(5) . . ?
O2 Ti1 O1 89.07(5) . 10_556 ?
O2 Ti1 O1 89.07(5) 15_665 10_556 ?
O2 Ti1 O1 89.06(5) 15_665 . ?
O2 Ti1 O2 93.12(15) 15_665 . ?
C8 S1 Ag1 105.21(9) . 2_665 ?
C8 S1 C12 108.12(12) . . ?
C12 S1 Ag1 101.73(9) . 2_665 ?
C14 O1 Ti1 118.5(2) . . ?
Ag1 O3 Ag1 138.81(13) . 10_556 ?
Ti1 O3 Ag1 103.56(2) . . ?
Ti1 O3 Ag1 103.56(2) 9_666 10_556 ?
Ti1 O3 Ag1 103.56(2) 9_666 . ?
Ti1 O3 Ag1 103.56(2) . 10_556 ?
Ti1 O3 Ti1 96.41(14) . 9_666 ?
C13 O2 Ti1 141.0(2) . . ?
O2 C13 C12 121.74(15) . 10_556 ?
O2 C13 C12 121.75(15) . . ?
C12 C13 C12 116.5(3) . 10_556 ?
O1 C14 C8 121.51(18) . . ?
O1 C14 C8 121.51(18) . 15_665 ?
C8 C14 C8 117.0(4) . 15_665 ?
C14 C8 S1 119.8(2) . . ?
C9 C8 S1 118.74(19) . . ?
C9 C8 C14 121.1(3) . . ?
C13 C12 S1 122.43(19) . . ?
C5 C12 S1 115.6(2) . . ?
C5 C12 C13 121.3(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C12 C5 H5 119.1 . . ?
C7 C5 C12 121.8(3) . . ?
C7 C5 H5 119.1 . . ?
C9 C10 C9 117.4(3) 15_665 . ?
C9 C10 C2 121.23(17) . . ?
C9 C10 C2 121.23(17) 15_665 . ?
C5 C7 C5 117.1(3) . 10_556 ?
C5 C7 C6 121.38(17) 10_556 . ?
C5 C7 C6 121.38(17) . . ?
C4 C6 C7 110.7(3) . . ?
C4 C6 C7 110.7(3) 10_556 . ?
C4 C6 C4 106.0(6) 10_556 . ?
C11 C6 C7 108.5(4) . . ?
C11 C6 C4 110.5(4) . 10_556 ?
C11 C6 C4 110.5(4) . . ?
C3 C2 C10 112.5(3) . . ?
C3 C2 C10 112.5(3) 15_665 . ?
C3 C2 C3 115.0(6) . 15_665 ?
C3 C2 C1 104.8(4) . . ?
C3 C2 C1 104.8(4) 15_665 . ?
C1 C2 C10 106.2(4) . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 H15A 109.6 . . ?
H15C C15 H15A 109.5 . . ?
C16 C15 H15B 109.4 . . ?
C16 C15 H15C 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N1 C16 C15 180.0(8) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11C 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Ag1 S1 C8 C14 11.9(3) 2_665 . . . ?
Ag1 S1 C8 C9 -162.0(2) 2_665 . . . ?
Ag1 S1 C12 C13 -60.0(2) 2_665 . . . ?
Ag1 S1 C12 C5 110.4(2) 2_665 . . . ?
Ti1 Ti1 O3 Ag1 -105.65(7) 9_666 . . . ?
Ti1 Ti1 O3 Ag1 105.65(7) 9_666 . . 10_556 ?
Ti1 O1 C14 C8 -89.7(3) . . . 15_665 ?
Ti1 O1 C14 C8 89.7(3) . . . . ?
Ti1 O2 C13 C12 -90.6(3) . . . 10_556 ?
Ti1 O2 C13 C12 90.6(3) . . . . ?
S1 C8 C9 C10 173.7(3) . . . . ?
S1 C12 C5 C7 -169.2(3) . . . . ?
O1 Ti1 O3 Ag1 163.44(8) 10_556 . . . ?
O1 Ti1 O3 Ag1 14.74(9) 10_556 . . 10_556 ?
O1 Ti1 O3 Ag1 -163.44(8) . . . 10_556 ?
O1 Ti1 O3 Ag1 -14.74(9) . . . . ?
O1 Ti1 O3 Ti1 -90.91(5) 10_556 . . 9_666 ?
O1 Ti1 O3 Ti1 90.91(5) . . . 9_666 ?
O1 C14 C8 S1 8.4(5) . . . . ?
O1 C14 C8 C9 -177.8(3) . . . . ?
O3 Ti1 O3 Ag1 -105.65(7) 9_666 . . . ?
O3 Ti1 O3 Ag1 105.65(7) 9_666 . . 10_556 ?
O3 Ti1 O3 Ti1 0.0 9_666 . . 9_666 ?
O2 Ti1 O3 Ag1 74.35(7) 15_665 . . . ?
O2 Ti1 O3 Ag1 -74.35(7) 15_665 . . 10_556 ?
O2 Ti1 O3 Ti1 180.0 15_665 . . 9_666 ?
O2 C13 C12 S1 -16.2(4) . . . . ?
O2 C13 C12 C5 174.0(3) . . . . ?
C13 C12 C5 C7 1.3(5) . . . . ?
C14 C8 C9 C10 -0.2(5) . . . . ?
C8 S1 C12 C13 50.5(3) . . . . ?
C8 S1 C12 C5 -139.1(2) . . . . ?
C8 C14 C8 S1 -172.15(17) 15_665 . . . ?
C8 C14 C8 C9 1.6(5) 15_665 . . . ?
C8 C9 C10 C9 -1.3(6) . . . 15_665 ?
C8 C9 C10 C2 -177.5(3) . . . . ?
C12 S1 C8 C14 -96.2(3) . . . . ?
C12 S1 C8 C9 89.9(2) . . . . ?
C12 C13 C12 S1 164.97(14) 10_556 . . . ?
C12 C13 C12 C5 -4.9(5) 10_556 . . . ?
C12 C5 C7 C5 2.4(6) . . . 10_556 ?
C12 C5 C7 C6 179.0(4) . . . . ?
C9 C10 C2 C3 -26.0(7) . . . . ?
C9 C10 C2 C3 26.0(7) 15_665 . . 15_665 ?
C9 C10 C2 C3 -157.9(5) . . . 15_665 ?
C9 C10 C2 C3 157.9(5) 15_665 . . . ?
C9 C10 C2 C1 -88.0(3) 15_665 . . . ?
C9 C10 C2 C1 88.0(3) . . . . ?
C5 C7 C6 C4 150.4(4) . . . 10_556 ?
C5 C7 C6 C4 33.1(6) . . . . ?
C5 C7 C6 C4 -33.1(6) 10_556 . . 10_556 ?
C5 C7 C6 C4 -150.4(4) 10_556 . . . ?
C5 C7 C6 C11 -88.2(4) . . . . ?
C5 C7 C6 C11 88.2(4) 10_556 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.184 465.5 63.5 ?
2 0.000 0.500 0.250 94.7 7.9 ?
3 0.000 0.500 0.750 94.7 7.9 ?
4 0.292 0.292 0.500 25.0 0.0 ?
5 0.292 0.708 0.000 25.0 0.0 ?
6 0.500 0.000 0.250 94.7 7.9 ?
7 0.500 0.000 0.750 94.7 7.9 ?
8 0.500 0.500 0.250 12.8 4.6 ?
9 0.500 0.500 0.750 12.8 4.6 ?
10 0.708 0.292 0.000 25.0 0.0 ?
11 0.708 0.708 0.500 25.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.517
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_Ti2Ag3
_database_code_depnum_ccdc_archive 'CCDC 2262775'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creaion_date              2023-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H100 Ag2.6 O11 S8 Ti2, 2[CH3CN]'
_chemical_formula_sum            'C86 H100 Ag2.60 O11 S8 Ti2'
_chemical_formula_weight         1942.40
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHONTi
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   13.4327(4)
_cell_length_b                   19.1408(5)
_cell_length_c                   19.9855(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.461(3)
_cell_angle_gamma                90
_cell_volume                     5053.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16222
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.4460
_cell_measurement_theta_min      2.2570
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44577
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      150
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  45.00   0.50   25.00    --   13.79 -95.00  38.00  158
  2  ω    -25.00   0.00   0.50   25.00    --  -14.57 -99.00 -60.00   50
  3  ω    -17.00  20.00   0.50   25.00    --  -14.57 -99.00-120.00   74
  4  ω    -26.00  20.00   0.50   25.00    --  -14.57 -99.00-180.00   92
  5  ω    -58.00 -18.00   0.50   25.00    --   13.79 -19.00 -30.00   80
  6  ω    -34.00  15.00   0.50   25.00    --  -14.57 -95.00  38.00   98
  7  ω    -44.00 -15.00   0.50   25.00    --  -14.57  95.00 148.00   58
  8  ω     47.00  73.00   0.50   25.00    --   13.79 178.00   0.00   52
  9  ω     40.00  82.00   0.50   25.00    --   13.79 178.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0214041000
_diffrn_orient_matrix_UB_12      0.0025714000
_diffrn_orient_matrix_UB_13      -0.0350705000
_diffrn_orient_matrix_UB_21      -0.0186194000
_diffrn_orient_matrix_UB_22      -0.0346422000
_diffrn_orient_matrix_UB_23      0.0005751000
_diffrn_orient_matrix_UB_31      -0.0455892000
_diffrn_orient_matrix_UB_32      0.0129329000
_diffrn_orient_matrix_UB_33      0.0084831000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7418
_reflns_number_total             9875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.076
_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)+(0.0507P)²+7.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C41
 2.2 with sigma of 0.01
 C15-C11 \\sim C15-C11A
 with sigma of 0.02
 C15-C10 \\sim C15-C10A
 with sigma of 0.02
 C012-C3 \\sim C012-C51
 with sigma of 0.02
 C012-C5 \\sim C012-C4
 with sigma of 0.02
 C012-C50 \\sim C012-C6
 with sigma of 0.02
 C018-C7 \\sim C018-C47
 with sigma of 0.02
 C018-C8 \\sim C018-C48
 with sigma of 0.02
 C018-C9 \\sim C018-C49
 with sigma of 0.02
 C40-C45 \\sim C40-C41
 with sigma of 0.02
 C40-C44 \\sim C40-C43
 with sigma of 0.02
 C40-C46 \\sim C40-C42
 with sigma of 0.02
3. Rigid bond restraints
 C012, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C015, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C018, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C018, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C40, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11A, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C44 \\sim C43 \\sim C45 \\sim C41 \\sim C46 \\sim C42: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C47 \\sim C7 \\sim C48 \\sim C8 \\sim C49: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C50 \\sim C51 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C44) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C43, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(3)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(3)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(4)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(4)
7.a Riding coordinates:
 C43(H43A,H43B,H43C)
7.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C22(H22), C30(H30), C18(H18), C26(H26), C37(H37), C16(H16), C35(H35)
7.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C3(H3A,H3B,H3C), C45(H45A,H45B,
 H45C), C5(H5A,H5B,H5C), C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C14(H14A,
 H14B,H14C), C46(H46A,H46B,H46C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C),
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C6(H6A,H6B,H6C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ag1 Ag -0.11145(4) 0.43157(3) 0.58941(2) 0.0584(2) Uani 0.6743(18) 1 d . . . .
.
Ag2 Ag -0.13536(4) 0.61408(3) 0.49100(3) 0.0579(2) Uani 0.6254(17) 1 d . . . .
.
Ti1 Ti 0.08040(5) 0.54121(4) 0.57316(4) 0.0480(2) Uani 1 1 d . . . . .
S3 S -0.04504(8) 0.46079(5) 0.72261(6) 0.0575(3) Uani 1 1 d . . . . .
S1 S 0.26356(9) 0.65124(6) 0.47595(6) 0.0634(3) Uani 1 1 d . . . . .
S2 S -0.07309(9) 0.71701(7) 0.58971(6) 0.0654(3) Uani 1 1 d . . . . .
S4 S 0.29971(10) 0.39992(6) 0.61630(8) 0.0746(4) Uani 1 1 d . . . . .
O2 O 0.0600(2) 0.62837(15) 0.51718(14) 0.0561(7) Uani 1 1 d . . . . .
O4 O 0.0845(2) 0.44545(14) 0.61426(15) 0.0552(7) Uani 1 1 d . . . . .
O00A O 0.15964(19) 0.58189(13) 0.64538(13) 0.0495(6) Uani 1 1 d . . . . .
O1 O 0.1942(2) 0.51398(14) 0.52647(14) 0.0547(7) Uani 1 1 d . . . . .
O3 O -0.05134(19) 0.55972(14) 0.60430(13) 0.0510(6) Uani 1 1 d . . . . .
O5 O 0.000000 0.500000 0.500000 0.0663(11) Uani 1 2 d S . P . .
C33 C -0.0501(3) 0.5540(2) 0.7233(2) 0.0495(9) Uani 1 1 d . . . . .
C39 C 0.1020(3) 0.6880(2) 0.5393(2) 0.0542(10) Uani 1 1 d . . . . .
C38 C 0.1988(3) 0.7072(2) 0.5260(2) 0.0573(10) Uani 1 1 d . . . . .
C32 C -0.0535(3) 0.5921(2) 0.6628(2) 0.0481(9) Uani 1 1 d . . . . .
C19 C 0.3350(3) 0.5912(2) 0.5356(2) 0.0563(10) Uani 1 1 d . . . . .
C25 C 0.0871(3) 0.4405(2) 0.7335(2) 0.0550(10) Uani 1 1 d . . . . .
C20 C 0.2911(3) 0.5292(2) 0.5529(2) 0.0521(9) Uani 1 1 d . . . . .
C34 C 0.0535(3) 0.7352(2) 0.5765(2) 0.0577(10) Uani 1 1 d . . . . .
C28 C -0.0540(3) 0.5887(2) 0.7836(2) 0.0578(10) Uani 1 1 d . . . . .
H28 H -0.051552 0.562091 0.823978 0.069 Uiso 1 1 calc R U . . .
C31 C -0.0616(3) 0.6659(2) 0.6657(2) 0.0502(9) Uani 1 1 d . . . . .
C23 C 0.2371(3) 0.4156(2) 0.6869(2) 0.0601(11) Uani 1 1 d . . . . .
C22 C 0.2893(4) 0.4038(3) 0.7534(3) 0.0772(14) Uani 1 1 d . . . . .
H22 H 0.358893 0.391396 0.760005 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1346(3) 0.4341(2) 0.6765(2) 0.0546(10) Uani 1 1 d . . . . .
C30 C -0.0656(3) 0.6978(2) 0.7262(2) 0.0605(11) Uani 1 1 d . . . . .
H30 H -0.071579 0.747285 0.726971 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0613(4) 0.6610(2) 0.7872(2) 0.0651(12) Uani 1 1 d . . . . .
C18 C 0.4365(3) 0.6049(2) 0.5605(2) 0.0616(11) Uani 1 1 d . . . . .
H18 H 0.465585 0.647137 0.547997 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1399(4) 0.4284(2) 0.7987(2) 0.0648(11) Uani 1 1 d . . . . .
H26 H 0.105726 0.432774 0.836179 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3501(3) 0.4830(2) 0.5964(2) 0.0614(11) Uani 1 1 d . . . . .
C37 C 0.2418(4) 0.7704(3) 0.5479(3) 0.0748(13) Uani 1 1 d . . . . .
H37 H 0.306973 0.781833 0.539043 0.090 Uiso 1 1 calc R U . . .
C27 C 0.2422(4) 0.4098(3) 0.8107(3) 0.0718(13) Uani 1 1 d . . . . .
C16 C 0.4517(3) 0.4978(3) 0.6212(3) 0.0704(12) Uani 1 1 d . . . . .
H16 H 0.490939 0.465523 0.651085 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4967(3) 0.5579(3) 0.6036(3) 0.0706(13) Uani 1 1 d . . . . .
C35 C 0.0981(4) 0.7977(3) 0.5979(3) 0.0732(13) Uani 1 1 d . . . . .
H35 H 0.064157 0.827985 0.624011 0.088 Uiso 1 1 calc R U . . .
C36 C 0.1907(4) 0.8185(3) 0.5832(3) 0.0828(15) Uani 1 1 d . . . . .
C012 C 0.6085(4) 0.5743(3) 0.6319(3) 0.0881(16) Uani 1 1 d D U . . .
C15 C 0.2212(5) 0.6125(4) 0.7009(3) 0.111(2) Uani 1 1 d D U . . .
C40 C -0.0656(6) 0.6990(3) 0.8540(3) 0.104(2) Uani 1 1 d D U . . .
C015 C 0.3022(5) 0.3980(4) 0.8814(3) 0.0997(18) Uani 1 1 d . U . . .
C13 C 0.2356(6) 0.4020(5) 0.9368(3) 0.138(3) Uani 1 1 d . U . . .
H13A H 0.275424 0.387539 0.980636 0.206 Uiso 1 1 calc R U . . .
H13B H 0.177116 0.370990 0.924607 0.206 Uiso 1 1 calc R U . . .
H13C H 0.212111 0.450146 0.940268 0.206 Uiso 1 1 calc R U . . .
C12 C 0.3834(7) 0.4554(5) 0.8957(4) 0.168(4) Uani 1 1 d . . . . .
H12A H 0.352519 0.498771 0.907942 0.252 Uiso 1 1 calc R U . . .
H12B H 0.412849 0.463114 0.854842 0.252 Uiso 1 1 calc R U . . .
H12C H 0.436713 0.440746 0.933280 0.252 Uiso 1 1 calc R U . . .
C018 C 0.2398(6) 0.8883(4) 0.6072(5) 0.122(3) Uani 1 1 d D U . . .
C3 C 0.6205(12) 0.5950(13) 0.7042(8) 0.131(5) Uani 0.57(2) 1 d D U P A 1
H3A H 0.564013 0.625322 0.710432 0.196 Uiso 0.57(2) 1 calc R U P A 1
H3B H 0.684410 0.620318 0.717604 0.196 Uiso 0.57(2) 1 calc R U P A 1
H3C H 0.620845 0.553205 0.732548 0.196 Uiso 0.57(2) 1 calc R U P A 1
C45 C 0.0051(10) 0.7606(6) 0.8596(7) 0.124(4) Uani 0.734(11) 1 d D U P B 1
H45A H 0.011364 0.781454 0.904948 0.186 Uiso 0.734(11) 1 calc R U P B 1
H45B H -0.021827 0.795450 0.825062 0.186 Uiso 0.734(11) 1 calc R U P B 1
H45C H 0.071851 0.745077 0.852331 0.186 Uiso 0.734(11) 1 calc R U P B 1
C5 C 0.653(2) 0.6278(11) 0.5877(13) 0.126(7) Uani 0.57(2) 1 d D U P A 1
H5A H 0.633062 0.615337 0.539594 0.189 Uiso 0.57(2) 1 calc R U P A 1
H5B H 0.727318 0.627328 0.600075 0.189 Uiso 0.57(2) 1 calc R U P A 1
H5C H 0.627967 0.674536 0.595417 0.189 Uiso 0.57(2) 1 calc R U P A 1
C50 C 0.6716(9) 0.5073(8) 0.6277(10) 0.102(4) Uani 0.57(2) 1 d D U P A 1
H50A H 0.657698 0.473543 0.661725 0.153 Uiso 0.57(2) 1 calc R U P A 1
H50B H 0.743777 0.519048 0.636514 0.153 Uiso 0.57(2) 1 calc R U P A 1
H50C H 0.653173 0.486828 0.582172 0.153 Uiso 0.57(2) 1 calc R U P A 1
C44 C -0.0443(13) 0.6516(6) 0.9151(4) 0.126(4) Uani 0.734(11) 1 d D U P B 1
H44A H 0.026971 0.637458 0.922995 0.188 Uiso 0.734(11) 1 calc R U P B 1
H44B H -0.087453 0.610078 0.906878 0.188 Uiso 0.734(11) 1 calc R U P B 1
H44C H -0.058597 0.676458 0.955194 0.188 Uiso 0.734(11) 1 calc R U P B 1
C14 C 0.3506(8) 0.3254(5) 0.8857(4) 0.167(4) Uani 1 1 d . . . . .
H14A H 0.368909 0.311279 0.933461 0.251 Uiso 1 1 calc R U . . .
H14B H 0.411537 0.326584 0.865157 0.251 Uiso 1 1 calc R U . . .
H14C H 0.302331 0.291706 0.861117 0.251 Uiso 1 1 calc R U . . .
C46 C -0.1736(9) 0.7299(7) 0.8485(6) 0.151(5) Uani 0.734(11) 1 d D U P B 1
H46A H -0.172821 0.766844 0.882593 0.226 Uiso 0.734(11) 1 calc R U P B 1
H46B H -0.220466 0.692909 0.856623 0.226 Uiso 0.734(11) 1 calc R U P B 1
H46C H -0.195768 0.749450 0.802953 0.226 Uiso 0.734(11) 1 calc R U P B 1
C11 C 0.3002(9) 0.6566(8) 0.6902(6) 0.114(5) Uani 0.565(11) 1 d D U P C 1
H11A H 0.348012 0.630126 0.668401 0.172 Uiso 0.565(11) 1 calc R U P C 1
H11B H 0.335248 0.674879 0.733953 0.172 Uiso 0.565(11) 1 calc R U P C 1
H11C H 0.272430 0.695449 0.660713 0.172 Uiso 0.565(11) 1 calc R U P C 1
C10 C 0.2027(9) 0.6044(7) 0.7665(5) 0.105(4) Uani 0.565(11) 1 d D U P C 1
H10A H 0.129822 0.608418 0.766100 0.157 Uiso 0.565(11) 1 calc R U P C 1
H10B H 0.238748 0.640689 0.795930 0.157 Uiso 0.565(11) 1 calc R U P C 1
H10C H 0.226320 0.558255 0.783864 0.157 Uiso 0.565(11) 1 calc R U P C 1
C10A C 0.1905(16) 0.6723(11) 0.7317(13) 0.167(10) Uani 0.435(11) 1 d D U P C 2
H10D H 0.196866 0.713096 0.703172 0.250 Uiso 0.435(11) 1 calc R U P C 2
H10E H 0.233368 0.678665 0.776492 0.250 Uiso 0.435(11) 1 calc R U P C 2
H10F H 0.119814 0.667039 0.737043 0.250 Uiso 0.435(11) 1 calc R U P C 2
C11A C 0.3164(14) 0.5843(12) 0.7261(11) 0.155(8) Uani 0.435(11) 1 d D U P C 2
H11D H 0.345133 0.564917 0.688365 0.232 Uiso 0.435(11) 1 calc R U P C 2
H11E H 0.309816 0.547163 0.758741 0.232 Uiso 0.435(11) 1 calc R U P C 2
H11F H 0.361036 0.621010 0.748748 0.232 Uiso 0.435(11) 1 calc R U P C 2
C7 C 0.1856(19) 0.9409(12) 0.6357(15) 0.124(6) Uani 0.383(12) 1 d D U P D 1
H7A H 0.227206 0.983117 0.643914 0.187 Uiso 0.383(12) 1 calc R U P D 1
H7B H 0.169372 0.924138 0.678810 0.187 Uiso 0.383(12) 1 calc R U P D 1
H7C H 0.122766 0.951597 0.604046 0.187 Uiso 0.383(12) 1 calc R U P D 1
C8 C 0.2862(19) 0.9213(12) 0.5451(11) 0.112(6) Uani 0.383(12) 1 d D U P D 1
H8A H 0.230916 0.937555 0.509631 0.168 Uiso 0.383(12) 1 calc R U P D 1
H8B H 0.325498 0.885581 0.526291 0.168 Uiso 0.383(12) 1 calc R U P D 1
H8C H 0.330266 0.960718 0.561854 0.168 Uiso 0.383(12) 1 calc R U P D 1
C9 C 0.3451(19) 0.8739(13) 0.6544(15) 0.161(7) Uani 0.383(12) 1 d D U P D 1
H9A H 0.385520 0.916851 0.659231 0.242 Uiso 0.383(12) 1 calc R U P D 1
H9B H 0.381073 0.837338 0.634106 0.242 Uiso 0.383(12) 1 calc R U P D 1
H9C H 0.334150 0.858632 0.699332 0.242 Uiso 0.383(12) 1 calc R U P D 1
C4 C 0.6091(15) 0.6416(14) 0.6781(12) 0.123(7) Uani 0.43(2) 1 d D U P A 2
H4A H 0.569516 0.678686 0.651920 0.185 Uiso 0.43(2) 1 calc R U P A 2
H4B H 0.678995 0.657526 0.692943 0.185 Uiso 0.43(2) 1 calc R U P A 2
H4C H 0.579327 0.630168 0.718007 0.185 Uiso 0.43(2) 1 calc R U P A 2
C51 C 0.6661(17) 0.5164(12) 0.6678(15) 0.133(6) Uani 0.43(2) 1 d D U P A 2
H51A H 0.649706 0.512115 0.713483 0.199 Uiso 0.43(2) 1 calc R U P A 2
H51B H 0.738652 0.525482 0.671499 0.199 Uiso 0.43(2) 1 calc R U P A 2
H51C H 0.648367 0.472960 0.642574 0.199 Uiso 0.43(2) 1 calc R U P A 2
C6 C 0.660(2) 0.6007(14) 0.5741(12) 0.103(6) Uani 0.43(2) 1 d D U P A 2
H6A H 0.673176 0.561098 0.545893 0.155 Uiso 0.43(2) 1 calc R U P A 2
H6B H 0.723791 0.623630 0.593376 0.155 Uiso 0.43(2) 1 calc R U P A 2
H6C H 0.615177 0.634108 0.546097 0.155 Uiso 0.43(2) 1 calc R U P A 2
C47 C 0.2631(14) 0.8898(8) 0.6816(7) 0.151(5) Uani 0.617(12) 1 d D U P D 2
H47A H 0.264031 0.938335 0.697410 0.227 Uiso 0.617(12) 1 calc R U P D 2
H47B H 0.329513 0.868486 0.697422 0.227 Uiso 0.617(12) 1 calc R U P D 2
H47C H 0.211305 0.863640 0.699911 0.227 Uiso 0.617(12) 1 calc R U P D 2
C49 C 0.3317(12) 0.9087(10) 0.5770(10) 0.135(5) Uani 0.617(12) 1 d D U P D 2
H49A H 0.312466 0.911674 0.527363 0.202 Uiso 0.617(12) 1 calc R U P D 2
H49B H 0.384698 0.873310 0.588929 0.202 Uiso 0.617(12) 1 calc R U P D 2
H49C H 0.357099 0.954097 0.595187 0.202 Uiso 0.617(12) 1 calc R U P D 2
C48 C 0.1520(11) 0.9456(6) 0.5890(10) 0.126(5) Uani 0.617(12) 1 d D U P D 2
H48A H 0.090645 0.929065 0.604028 0.188 Uiso 0.617(12) 1 calc R U P D 2
H48B H 0.137552 0.953253 0.539652 0.188 Uiso 0.617(12) 1 calc R U P D 2
H48C H 0.174108 0.989626 0.612045 0.188 Uiso 0.617(12) 1 calc R U P D 2
C43 C 0.025(2) 0.6685(14) 0.9046(13) 0.125(7) Uani 0.266(11) 1 d D U P B 2
H43A H 0.023247 0.618858 0.897372 0.187 Uiso 0.266(11) 1 d R U P B 2
H43B H 0.009167 0.678549 0.948542 0.187 Uiso 0.266(11) 1 d R U P B 2
H43C H 0.091147 0.685938 0.902272 0.187 Uiso 0.266(11) 1 d R U P B 2
C41 C -0.035(2) 0.7713(8) 0.867(2) 0.101(7) Uani 0.266(11) 1 d D U P B 2
H41A H 0.030796 0.778803 0.852750 0.152 Uiso 0.266(11) 1 calc R U P B 2
H41B H -0.028793 0.781726 0.915142 0.152 Uiso 0.266(11) 1 calc R U P B 2
H41C H -0.085478 0.802222 0.840232 0.152 Uiso 0.266(11) 1 calc R U P B 2
C42 C -0.140(3) 0.6662(18) 0.8943(16) 0.136(7) Uani 0.266(11) 1 d D U P B 2
H42A H -0.144588 0.615855 0.885313 0.204 Uiso 0.266(11) 1 calc R U P B 2
H42B H -0.206858 0.687515 0.880497 0.204 Uiso 0.266(11) 1 calc R U P B 2
H42C H -0.116138 0.674105 0.943062 0.204 Uiso 0.266(11) 1 calc R U P B 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
Ag1 Ti1 3.3844(8) . ?
Ag1 S3 2.7079(13) . ?
Ag1 S1 2.7248(13) 3_566 ?
Ag1 O1 2.598(3) 3_566 ?
Ag1 O3 2.583(3) . ?
Ag2 Ti1 3.3635(9) . ?
Ag2 Ti1 3.3715(9) 3_566 ?
Ag2 S2 2.8060(15) . ?
Ag2 S4 2.7974(16) 3_566 ?
Ag2 O2 2.596(3) . ?
Ag2 O4 2.591(3) 3_566 ?
Ag2 O1 2.580(3) 3_566 ?
Ag2 O3 2.560(3) . ?
Ti1 O2 2.000(3) . ?
Ti1 O4 2.005(3) . ?
Ti1 O00A 1.807(2) . ?
Ti1 O1 1.999(3) . ?
Ti1 O3 2.011(3) . ?
Ti1 O5 1.8311(7) . ?
S3 C33 1.786(4) . ?
S3 C25 1.792(4) . ?
S1 C38 1.796(4) . ?
S1 C19 1.803(5) . ?
S2 C34 1.801(4) . ?
S2 C31 1.789(4) . ?
S4 C23 1.794(5) . ?
S4 C21 1.801(5) . ?
O2 C39 1.314(5) . ?
O4 C24 1.321(5) . ?
O00A C15 1.388(6) . ?
O1 C20 1.344(5) . ?
O3 C32 1.328(5) . ?
C33 C32 1.406(6) . ?
C33 C28 1.384(6) . ?
C39 C38 1.421(6) . ?
C39 C34 1.403(6) . ?
C38 C37 1.377(6) . ?
C32 C31 1.418(6) . ?
C19 C20 1.396(6) . ?
C19 C18 1.390(6) . ?
C25 C24 1.407(6) . ?
C25 C26 1.386(6) . ?
C20 C21 1.384(6) . ?
C34 C35 1.372(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) . ?
C31 C30 1.366(6) . ?
C23 C22 1.403(7) . ?
C23 C24 1.400(6) . ?
C22 H22 0.9500 . ?
C22 C27 1.411(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.401(6) . ?
C29 C40 1.532(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(7) . ?
C21 C16 1.394(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.412(7) . ?
C27 C015 1.510(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(7) . ?
C17 C012 1.538(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(7) . ?
C36 C018 1.528(8) . ?
C012 C3 1.479(14) . ?
C012 C5 1.543(18) . ?
C012 C50 1.548(13) . ?
C012 C4 1.584(17) . ?
C012 C51 1.462(18) . ?
C012 C6 1.534(18) . ?
C15 C11 1.402(11) . ?
C15 C10 1.386(11) . ?
C15 C10A 1.396(15) . ?
C15 C11A 1.395(15) . ?
C40 C45 1.506(11) . ?
C40 C44 1.506(11) . ?
C40 C46 1.552(12) . ?
C40 C43 1.547(18) . ?
C40 C41 1.453(17) . ?
C40 C42 1.53(2) . ?
C015 C13 1.547(10) . ?
C015 C12 1.538(10) . ?
C015 C14 1.530(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C018 C7 1.420(17) . ?
C018 C8 1.614(18) . ?
C018 C9 1.576(19) . ?
C018 C47 1.464(14) . ?
C018 C49 1.520(15) . ?
C018 C48 1.603(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 H43A 0.9602 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
S3 Ag1 Ti1 81.12(3) . . ?
S3 Ag1 S1 132.53(4) . 3_566 ?
S1 Ag1 Ti1 146.35(3) 3_566 . ?
O1 Ag1 Ti1 82.87(6) 3_566 . ?
O1 Ag1 S3 143.58(7) 3_566 . ?
O1 Ag1 S1 69.12(6) 3_566 3_566 ?
O3 Ag1 Ti1 36.35(6) . . ?
O3 Ag1 S3 69.53(6) . . ?
O3 Ag1 S1 143.06(7) . 3_566 ?
O3 Ag1 O1 78.23(8) . 3_566 ?
Ti1 Ag2 Ti1 65.88(2) . 3_566 ?
S2 Ag2 Ti1 145.94(3) . 3_566 ?
S2 Ag2 Ti1 80.07(3) . . ?
S4 Ag2 Ti1 79.68(3) 3_566 3_566 ?
S4 Ag2 Ti1 145.55(3) 3_566 . ?
S4 Ag2 S2 134.37(4) 3_566 . ?
O2 Ag2 Ti1 36.41(6) . . ?
O2 Ag2 Ti1 83.48(7) . 3_566 ?
O2 Ag2 S2 67.84(7) . . ?
O2 Ag2 S4 142.46(7) . 3_566 ?
O4 Ag2 Ti1 83.28(7) 3_566 . ?
O4 Ag2 Ti1 36.42(6) 3_566 3_566 ?
O4 Ag2 S2 142.25(7) 3_566 . ?
O4 Ag2 S4 67.87(7) 3_566 3_566 ?
O4 Ag2 O2 78.69(9) 3_566 . ?
O1 Ag2 Ti1 36.27(6) 3_566 3_566 ?
O1 Ag2 Ti1 83.56(6) 3_566 . ?
O1 Ag2 S2 143.83(7) 3_566 . ?
O1 Ag2 S4 68.00(7) 3_566 3_566 ?
O1 Ag2 O2 113.66(9) 3_566 . ?
O1 Ag2 O4 65.91(9) 3_566 3_566 ?
O3 Ag2 Ti1 36.62(6) . . ?
O3 Ag2 Ti1 83.47(6) . 3_566 ?
O3 Ag2 S2 68.67(6) . . ?
O3 Ag2 S4 143.02(7) . 3_566 ?
O3 Ag2 O2 66.26(9) . . ?
O3 Ag2 O4 113.60(9) . 3_566 ?
O3 Ag2 O1 78.97(9) . 3_566 ?
Ag2 Ti1 Ag1 72.562(19) . . ?
Ag2 Ti1 Ag1 73.322(19) 3_566 . ?
Ag2 Ti1 Ag2 114.12(2) . 3_566 ?
O2 Ti1 Ag1 122.80(8) . . ?
O2 Ti1 Ag2 122.68(9) . 3_566 ?
O2 Ti1 Ag2 50.40(8) . . ?
O2 Ti1 O4 169.29(12) . . ?
O2 Ti1 O3 89.27(11) . . ?
O4 Ti1 Ag1 50.09(8) . . ?
O4 Ti1 Ag2 122.41(8) . . ?
O4 Ti1 Ag2 50.09(8) . 3_566 ?
O4 Ti1 O3 89.67(11) . . ?
O00A Ti1 Ag1 122.61(9) . . ?
O00A Ti1 Ag2 122.79(9) . . ?
O00A Ti1 Ag2 123.08(9) . 3_566 ?
O00A Ti1 O2 95.07(12) . . ?
O00A Ti1 O4 95.65(12) . . ?
O00A Ti1 O1 95.49(12) . . ?
O00A Ti1 O3 95.77(11) . . ?
O00A Ti1 O5 179.94(12) . . ?
O1 Ti1 Ag1 122.91(8) . . ?
O1 Ti1 Ag2 49.76(8) . 3_566 ?
O1 Ti1 Ag2 122.99(9) . . ?
O1 Ti1 O2 89.71(12) . . ?
O1 Ti1 O4 89.24(12) . . ?
O1 Ti1 O3 168.74(11) . . ?
O3 Ti1 Ag1 49.57(8) . . ?
O3 Ti1 Ag2 122.60(8) . 3_566 ?
O3 Ti1 Ag2 49.41(8) . . ?
O5 Ti1 Ag1 57.35(2) . . ?
O5 Ti1 Ag2 56.96(2) . 3_566 ?
O5 Ti1 Ag2 57.17(2) . . ?
O5 Ti1 O2 84.93(8) . . ?
O5 Ti1 O4 84.35(8) . . ?
O5 Ti1 O1 84.57(8) . . ?
O5 Ti1 O3 84.17(8) . . ?
C33 S3 Ag1 102.01(14) . . ?
C33 S3 C25 104.70(18) . . ?
C25 S3 Ag1 102.53(15) . . ?
C38 S1 Ag1 102.55(15) . 3_566 ?
C38 S1 C19 105.4(2) . . ?
C19 S1 Ag1 102.05(14) . 3_566 ?
C34 S2 Ag2 101.59(15) . . ?
C31 S2 Ag2 100.43(14) . . ?
C31 S2 C34 106.97(19) . . ?
C23 S4 Ag2 101.63(16) . 3_566 ?
C23 S4 C21 105.9(2) . . ?
C21 S4 Ag2 101.02(16) . 3_566 ?
Ti1 O2 Ag2 93.18(10) . . ?
C39 O2 Ag2 121.1(2) . . ?
C39 O2 Ti1 122.0(2) . . ?
Ti1 O4 Ag2 93.49(11) . 3_566 ?
C24 O4 Ag2 121.9(2) . 3_566 ?
C24 O4 Ti1 120.5(2) . . ?
C15 O00A Ti1 179.4(4) . . ?
Ag2 O1 Ag1 100.92(9) 3_566 3_566 ?
Ti1 O1 Ag1 94.11(10) . 3_566 ?
Ti1 O1 Ag2 93.97(10) . 3_566 ?
C20 O1 Ag1 119.4(2) . 3_566 ?
C20 O1 Ag2 120.7(2) . 3_566 ?
C20 O1 Ti1 121.8(2) . . ?
Ag2 O3 Ag1 101.87(9) . . ?
Ti1 O3 Ag1 94.08(10) . . ?
Ti1 O3 Ag2 93.97(10) . . ?
C32 O3 Ag1 119.2(2) . . ?
C32 O3 Ag2 120.8(2) . . ?
C32 O3 Ti1 121.0(2) . . ?
Ti1 O5 Ti1 180.0 3_566 . ?
C32 C33 S3 120.4(3) . . ?
C28 C33 S3 119.6(3) . . ?
C28 C33 C32 120.0(4) . . ?
O2 C39 C38 120.9(4) . . ?
O2 C39 C34 121.7(4) . . ?
C34 C39 C38 117.5(4) . . ?
C39 C38 S1 120.1(3) . . ?
C37 C38 S1 118.9(3) . . ?
C37 C38 C39 120.9(4) . . ?
O3 C32 C33 120.9(4) . . ?
O3 C32 C31 121.0(4) . . ?
C33 C32 C31 118.2(4) . . ?
C20 C19 S1 120.5(3) . . ?
C18 C19 S1 119.1(3) . . ?
C18 C19 C20 120.3(4) . . ?
C24 C25 S3 120.3(3) . . ?
C26 C25 S3 118.5(3) . . ?
C26 C25 C24 121.2(4) . . ?
O1 C20 C19 120.6(4) . . ?
O1 C20 C21 120.8(4) . . ?
C21 C20 C19 118.6(4) . . ?
C39 C34 S2 119.7(3) . . ?
C35 C34 S2 119.5(3) . . ?
C35 C34 C39 120.5(4) . . ?
C33 C28 H28 118.8 . . ?
C33 C28 C29 122.5(4) . . ?
C29 C28 H28 118.8 . . ?
C32 C31 S2 120.4(3) . . ?
C30 C31 S2 119.7(3) . . ?
C30 C31 C32 119.9(4) . . ?
C22 C23 S4 119.5(4) . . ?
C24 C23 S4 121.0(4) . . ?
C24 C23 C22 119.3(4) . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C27 122.3(5) . . ?
C27 C22 H22 118.8 . . ?
O4 C24 C25 121.3(4) . . ?
O4 C24 C23 120.0(4) . . ?
C23 C24 C25 118.7(4) . . ?
C31 C30 H30 118.5 . . ?
C31 C30 C29 122.9(4) . . ?
C29 C30 H30 118.5 . . ?
C28 C29 C30 116.6(4) . . ?
C28 C29 C40 122.2(4) . . ?
C30 C29 C40 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C20 C21 S4 120.5(3) . . ?
C20 C21 C16 120.4(4) . . ?
C16 C21 S4 119.0(4) . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C22 C27 C015 120.3(5) . . ?
C26 C27 C22 117.0(5) . . ?
C26 C27 C015 122.7(5) . . ?
C21 C16 H16 119.1 . . ?
C17 C16 C21 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C012 120.8(5) . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C012 121.4(5) . . ?
C34 C35 H35 118.6 . . ?
C34 C35 C36 122.8(5) . . ?
C36 C35 H35 118.6 . . ?
C37 C36 C018 120.4(5) . . ?
C35 C36 C37 117.0(5) . . ?
C35 C36 C018 122.5(5) . . ?
C17 C012 C5 112.4(11) . . ?
C17 C012 C50 108.6(7) . . ?
C17 C012 C4 106.4(8) . . ?
C3 C012 C17 109.9(8) . . ?
C3 C012 C5 113.4(12) . . ?
C3 C012 C50 108.2(10) . . ?
C5 C012 C50 104.1(11) . . ?
C51 C012 C17 114.8(10) . . ?
C51 C012 C4 112.5(13) . . ?
C51 C012 C6 110.4(16) . . ?
C6 C012 C17 109.4(12) . . ?
C6 C012 C4 102.5(13) . . ?
O00A C15 C11 119.3(7) . . ?
O00A C15 C10A 121.2(11) . . ?
O00A C15 C11A 119.9(10) . . ?
C10 C15 O00A 121.7(7) . . ?
C10 C15 C11 118.9(7) . . ?
C11A C15 C10A 118.9(13) . . ?
C29 C40 C46 107.6(6) . . ?
C29 C40 C43 103.8(11) . . ?
C45 C40 C29 108.2(7) . . ?
C45 C40 C46 106.1(8) . . ?
C44 C40 C29 112.8(6) . . ?
C44 C40 C45 112.8(9) . . ?
C44 C40 C46 108.9(8) . . ?
C41 C40 C29 123.2(16) . . ?
C41 C40 C43 94.7(11) . . ?
C41 C40 C42 119.6(19) . . ?
C42 C40 C29 113.3(12) . . ?
C42 C40 C43 91(2) . . ?
C27 C015 C13 112.5(5) . . ?
C27 C015 C12 107.9(5) . . ?
C27 C015 C14 109.7(6) . . ?
C12 C015 C13 108.3(7) . . ?
C14 C015 C13 107.5(7) . . ?
C14 C015 C12 111.0(7) . . ?
C015 C13 H13A 109.5 . . ?
C015 C13 H13B 109.5 . . ?
C015 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C015 C12 H12A 109.5 . . ?
C015 C12 H12B 109.5 . . ?
C015 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C018 C8 107.8(9) . . ?
C36 C018 C9 108.9(10) . . ?
C36 C018 C48 105.6(7) . . ?
C7 C018 C36 121.5(11) . . ?
C7 C018 C8 109.2(16) . . ?
C7 C018 C9 110.7(16) . . ?
C9 C018 C8 95.7(15) . . ?
C47 C018 C36 109.6(8) . . ?
C47 C018 C49 111.0(11) . . ?
C47 C018 C48 103.3(10) . . ?
C49 C018 C36 115.8(8) . . ?
C49 C018 C48 110.6(11) . . ?
C012 C3 H3A 109.5 . . ?
C012 C3 H3B 109.5 . . ?
C012 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C012 C5 H5A 109.5 . . ?
C012 C5 H5B 109.5 . . ?
C012 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C012 C50 H50A 109.5 . . ?
C012 C50 H50B 109.5 . . ?
C012 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C015 C14 H14A 109.5 . . ?
C015 C14 H14B 109.5 . . ?
C015 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
C15 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C10 H10A 109.5 . . ?
C15 C10 H10B 109.5 . . ?
C15 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C10A H10D 109.5 . . ?
C15 C10A H10E 109.5 . . ?
C15 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C15 C11A H11D 109.5 . . ?
C15 C11A H11E 109.5 . . ?
C15 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C018 C7 H7A 109.5 . . ?
C018 C7 H7B 109.5 . . ?
C018 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C018 C8 H8A 109.5 . . ?
C018 C8 H8B 109.5 . . ?
C018 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C018 C9 H9A 109.5 . . ?
C018 C9 H9B 109.5 . . ?
C018 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C012 C4 H4A 109.5 . . ?
C012 C4 H4B 109.5 . . ?
C012 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C012 C51 H51A 109.5 . . ?
C012 C51 H51B 109.5 . . ?
C012 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C012 C6 H6A 109.5 . . ?
C012 C6 H6B 109.5 . . ?
C012 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C018 C47 H47A 109.5 . . ?
C018 C47 H47B 109.5 . . ?
C018 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C018 C49 H49A 109.5 . . ?
C018 C49 H49B 109.5 . . ?
C018 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C018 C48 H48A 109.5 . . ?
C018 C48 H48B 109.5 . . ?
C018 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C43 H43A 106.4 . . ?
C40 C43 H43B 104.2 . . ?
C40 C43 H43C 117.6 . . ?
H43A C43 H43B 109.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Ag1 S3 C33 C32 -19.0(3) . . . . ?
Ag1 S3 C33 C28 158.9(3) . . . . ?
Ag1 S3 C25 C24 17.0(3) . . . . ?
Ag1 S3 C25 C26 -160.3(3) . . . . ?
Ag1 S1 C38 C39 18.3(4) 3_566 . . . ?
Ag1 S1 C38 C37 -158.1(4) 3_566 . . . ?
Ag1 S1 C19 C20 -19.3(4) 3_566 . . . ?
Ag1 S1 C19 C18 156.2(3) 3_566 . . . ?
Ag1 O1 C20 C19 24.9(5) 3_566 . . . ?
Ag1 O1 C20 C21 -153.2(3) 3_566 . . . ?
Ag1 O3 C32 C33 24.2(4) . . . . ?
Ag1 O3 C32 C31 -154.3(3) . . . . ?
Ag2 S2 C34 C39 -16.5(4) . . . . ?
Ag2 S2 C34 C35 158.1(4) . . . . ?
Ag2 S2 C31 C32 18.7(3) . . . . ?
Ag2 S2 C31 C30 -158.2(3) . . . . ?
Ag2 S4 C23 C22 159.8(3) 3_566 . . . ?
Ag2 S4 C23 C24 -15.1(4) 3_566 . . . ?
Ag2 S4 C21 C20 19.1(4) 3_566 . . . ?
Ag2 S4 C21 C16 -156.1(4) 3_566 . . . ?
Ag2 O2 C39 C38 -152.2(3) . . . . ?
Ag2 O2 C39 C34 27.5(5) . . . . ?
Ag2 O4 C24 C25 -152.8(3) 3_566 . . . ?
Ag2 O4 C24 C23 27.4(5) 3_566 . . . ?
Ag2 O1 C20 C19 150.9(3) 3_566 . . . ?
Ag2 O1 C20 C21 -27.2(5) 3_566 . . . ?
Ag2 O3 C32 C33 151.7(3) . . . . ?
Ag2 O3 C32 C31 -26.8(4) . . . . ?
Ti1 O2 C39 C38 90.9(4) . . . . ?
Ti1 O2 C39 C34 -89.4(4) . . . . ?
Ti1 O4 C24 C25 90.5(4) . . . . ?
Ti1 O4 C24 C23 -89.3(4) . . . . ?
Ti1 O1 C20 C19 -91.6(4) . . . . ?
Ti1 O1 C20 C21 90.3(4) . . . . ?
Ti1 O3 C32 C33 -91.4(4) . . . . ?
Ti1 O3 C32 C31 90.1(4) . . . . ?
S3 C33 C32 O3 -1.1(5) . . . . ?
S3 C33 C32 C31 177.5(3) . . . . ?
S3 C33 C28 C29 -177.9(4) . . . . ?
S3 C25 C24 O4 2.6(5) . . . . ?
S3 C25 C24 C23 -177.6(3) . . . . ?
S3 C25 C26 C27 177.6(4) . . . . ?
S1 C38 C37 C36 175.5(4) . . . . ?
S1 C19 C20 O1 -1.3(5) . . . . ?
S1 C19 C20 C21 176.9(3) . . . . ?
S1 C19 C18 C17 -176.0(4) . . . . ?
S2 C34 C35 C36 -173.0(4) . . . . ?
S2 C31 C30 C29 177.3(4) . . . . ?
S4 C23 C22 C27 -174.8(4) . . . . ?
S4 C23 C24 O4 -5.1(5) . . . . ?
S4 C23 C24 C25 175.1(3) . . . . ?
S4 C21 C16 C17 174.9(4) . . . . ?
O2 C39 C38 S1 2.2(5) . . . . ?
O2 C39 C38 C37 178.5(4) . . . . ?
O2 C39 C34 S2 -4.3(5) . . . . ?
O2 C39 C34 C35 -178.8(4) . . . . ?
O1 C20 C21 S4 2.0(6) . . . . ?
O1 C20 C21 C16 177.1(4) . . . . ?
O3 C32 C31 S2 1.9(5) . . . . ?
O3 C32 C31 C30 178.7(4) . . . . ?
C33 S3 C25 C24 -89.2(3) . . . . ?
C33 S3 C25 C26 93.5(4) . . . . ?
C33 C32 C31 S2 -176.6(3) . . . . ?
C33 C32 C31 C30 0.2(6) . . . . ?
C33 C28 C29 C30 0.6(7) . . . . ?
C33 C28 C29 C40 179.9(5) . . . . ?
C39 C38 C37 C36 -1.0(7) . . . . ?
C39 C34 C35 C36 1.6(8) . . . . ?
C38 S1 C19 C20 87.5(4) . . . . ?
C38 S1 C19 C18 -96.9(4) . . . . ?
C38 C39 C34 S2 175.5(3) . . . . ?
C38 C39 C34 C35 0.9(6) . . . . ?
C38 C37 C36 C35 3.3(8) . . . . ?
C38 C37 C36 C018 179.9(6) . . . . ?
C32 C33 C28 C29 0.0(7) . . . . ?
C32 C31 C30 C29 0.5(7) . . . . ?
C19 S1 C38 C39 -88.1(4) . . . . ?
C19 S1 C38 C37 95.4(4) . . . . ?
C19 C20 C21 S4 -176.1(3) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
C19 C18 C17 C16 -0.8(7) . . . . ?
C19 C18 C17 C012 -178.8(5) . . . . ?
C25 S3 C33 C32 87.6(4) . . . . ?
C25 S3 C33 C28 -94.5(4) . . . . ?
C25 C26 C27 C22 -0.1(7) . . . . ?
C25 C26 C27 C015 178.5(5) . . . . ?
C20 C19 C18 C17 -0.5(7) . . . . ?
C20 C21 C16 C17 -0.2(7) . . . . ?
C34 S2 C31 C32 -87.0(3) . . . . ?
C34 S2 C31 C30 96.2(4) . . . . ?
C34 C39 C38 S1 -177.6(3) . . . . ?
C34 C39 C38 C37 -1.2(6) . . . . ?
C34 C35 C36 C37 -3.7(8) . . . . ?
C34 C35 C36 C018 179.8(6) . . . . ?
C28 C33 C32 O3 -179.0(4) . . . . ?
C28 C33 C32 C31 -0.5(6) . . . . ?
C28 C29 C40 C45 134.9(8) . . . . ?
C28 C29 C40 C44 9.3(11) . . . . ?
C28 C29 C40 C46 -110.9(8) . . . . ?
C28 C29 C40 C43 50.3(16) . . . . ?
C28 C29 C40 C41 155.5(15) . . . . ?
C28 C29 C40 C42 -47(2) . . . . ?
C31 S2 C34 C39 88.3(4) . . . . ?
C31 S2 C34 C35 -97.1(4) . . . . ?
C31 C30 C29 C28 -0.9(7) . . . . ?
C31 C30 C29 C40 179.8(5) . . . . ?
C23 S4 C21 C20 -86.5(4) . . . . ?
C23 S4 C21 C16 98.3(4) . . . . ?
C23 C22 C27 C26 -0.2(7) . . . . ?
C23 C22 C27 C015 -178.8(5) . . . . ?
C22 C23 C24 O4 180.0(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C27 C015 C13 -176.2(6) . . . . ?
C22 C27 C015 C12 64.4(8) . . . . ?
C22 C27 C015 C14 -56.6(8) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C24 C23 C22 C27 0.1(7) . . . . ?
C30 C29 C40 C45 -45.8(10) . . . . ?
C30 C29 C40 C44 -171.4(8) . . . . ?
C30 C29 C40 C46 68.4(9) . . . . ?
C30 C29 C40 C43 -130.4(15) . . . . ?
C30 C29 C40 C41 -25.2(17) . . . . ?
C30 C29 C40 C42 133(2) . . . . ?
C18 C19 C20 O1 -176.8(4) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C18 C17 C012 C3 104.5(13) . . . . ?
C18 C17 C012 C5 -22.7(12) . . . . ?
C18 C17 C012 C50 -137.3(9) . . . . ?
C18 C17 C012 C4 63.4(14) . . . . ?
C18 C17 C012 C51 -171.3(15) . . . . ?
C18 C17 C012 C6 -46.5(12) . . . . ?
C26 C25 C24 O4 179.8(4) . . . . ?
C26 C25 C24 C23 -0.4(6) . . . . ?
C26 C27 C015 C13 5.3(8) . . . . ?
C26 C27 C015 C12 -114.1(7) . . . . ?
C26 C27 C015 C14 124.9(7) . . . . ?
C21 S4 C23 C22 -95.0(4) . . . . ?
C21 S4 C23 C24 90.1(4) . . . . ?
C21 C16 C17 C18 1.1(7) . . . . ?
C21 C16 C17 C012 179.2(5) . . . . ?
C37 C36 C018 C7 172.6(16) . . . . ?
C37 C36 C018 C8 45.6(14) . . . . ?
C37 C36 C018 C9 -57.1(16) . . . . ?
C37 C36 C018 C47 -113.0(10) . . . . ?
C37 C36 C018 C49 13.6(13) . . . . ?
C37 C36 C018 C48 136.3(9) . . . . ?
C16 C17 C012 C3 -73.5(13) . . . . ?
C16 C17 C012 C5 159.3(11) . . . . ?
C16 C17 C012 C50 44.7(10) . . . . ?
C16 C17 C012 C4 -114.5(13) . . . . ?
C16 C17 C012 C51 10.7(17) . . . . ?
C16 C17 C012 C6 135.5(12) . . . . ?
C35 C36 C018 C7 -11.0(19) . . . . ?
C35 C36 C018 C8 -138.0(12) . . . . ?
C35 C36 C018 C9 119.3(15) . . . . ?
C35 C36 C018 C47 63.4(12) . . . . ?
C35 C36 C018 C49 -170.0(11) . . . . ?
C35 C36 C018 C48 -47.3(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.056 0.000 0.438 7.3 0.0 ?
2 -0.056 0.000 0.563 7.3 0.0 ?
3 -0.056 0.500 0.062 7.3 0.0 ?
4 0.056 0.500 0.937 7.3 0.0 ?
5 0.483 0.781 0.377 243.6 29.2 '1 C3H7OH'
6 0.483 0.719 0.877 243.6 29.4 '1 C3H7OH'
7 0.517 0.219 0.623 243.6 29.4 '1 C3H7OH'
8 0.517 0.281 0.123 243.6 29.2 '1 C3H7OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.418
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_Ti2Ag2
_database_code_depnum_ccdc_archive 'CCDC 2262774'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Ti2Ag2              
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT911_Ti2Ag2              
; 
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.556 2315 Report
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
# end Validation Reply Form

_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C86 H102 Ag2 N2 O11 S8 Ti2, C3 H7 N O'
_chemical_formula_sum            'C89 H109 Ag2 N3 O12 S8 Ti2'
_chemical_formula_weight         1980.81
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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                   22.9703(13)
_cell_length_b                   15.9803(10)
_cell_length_c                   36.153(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.010(7)
_cell_angle_gamma                90
_cell_volume                     13220.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.3260
_cell_measurement_theta_min      2.1900
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1783
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40452
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.750
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -5.00   0.25    1.25    --   -0.31 -19.00 -60.00  252
  2  ω     -4.00  39.75   0.25    1.25    --   -0.31  37.00 120.00  175
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8828
_reflns_number_total             20834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         20834
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      7.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0781P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2211
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C20
 2.5 with sigma of 0.01
 C26-C29
 2.5 with sigma of 0.01
 C37-C31
 1.5 with sigma of 0.01
 C14-C12
 2.2 with sigma of 0.01
 C25-C28
 1.45 with sigma of 0.01
 C61-C59
 2.5 with sigma of 0.01
 C61-C60
 2.5 with sigma of 0.01
 C60-C37
 1.45 with sigma of 0.01
 C60-C59
 2.5 with sigma of 0.01
 C61-C37
 1.45 with sigma of 0.01
 C59-C37
 1.45 with sigma of 0.01
 C21-N4
 1.45 with sigma of 0.01
 C21-C31
 1.45 with sigma of 0.01
 C28-C29 \\sim C28-C12
 with sigma of 0.02
 C28-C26 \\sim C28-C14
 with sigma of 0.02
 C28-C20 \\sim C28-C25
 with sigma of 0.02
 C30-C15 \\sim C30-C56
 with sigma of 0.02
 C30-C27 \\sim C30-C36
 with sigma of 0.02
 C30-C57 \\sim C30-C58
 with sigma of 0.02
 C37-C59 \\sim C37-C40
 with sigma of 0.02
 C37-C61 \\sim C37-C39
 with sigma of 0.02
 C37-C60 \\sim C37-C38
 with sigma of 0.02
 C7-C4 \\sim C7-C3
 with sigma of 0.02
 C7-C6 \\sim C7-C2
 with sigma of 0.02
 C7-C5 \\sim C7-C1
 with sigma of 0.02
3. Rigid bond restraints
 C37, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00M, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00N, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C14 \\sim C29 \\sim C12 \\sim C20 \\sim C25 \\sim C26: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C59 \\sim C60 \\sim C61 \\sim C38 \\sim C39 \\sim C40: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C4 \\sim C5 \\sim C6 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C60 \\sim N1 \\sim C23: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C27 \\sim C36 \\sim C15 \\sim C56 \\sim C57 \\sim C58 \\sim C30: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C19 \\sim C13 \\sim C13 \\sim N4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C45: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C50 \\sim C51 \\sim N3 \\sim C49: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C46 \\sim C47 \\sim C52 \\sim C48: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00S)
\\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C016)
\\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01S)
\\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C02M)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(4)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(4)
6.a Riding coordinates:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C25(H25A,H25B,H25C), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C)
6.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C9(H9), C015(H015), C016(H016), C019(H019), C01D(H01D),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01Q(H01Q), C01R(H01R),
 C01V(H01V), C32(H32), C54(H54), C49(H49), C53(H53), C19(H19), C23(H23)
6.c Idealised Me refined as rotating group:
 C02D(H02A,H02B,H02C), C52(H52A,H52B,H52C), C47(H47A,H47B,H47C), C50(H50A,H50B,
 H50C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C02M(H02D,H02E,H02F),
 C43(H43A,H43B,H43C), C15(H15A,H15B,H15C), C57(H57A,H57B,H57C), C44(H44A,H44B,
 H44C), C18(H18A,H18B,H18C), C02T(H02G,H02H,H02I), C51(H51A,H51B,H51C),
 C45(H45A,H45B,H45C), C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C22(H22A,H22B,
 H22C), C46(H46A,H46B,H46C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C29(H29A,
 H29B,H29C), C61(H61A,H61B,H61C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C),
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C),
 C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C1(H1A,
 H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ag2 Ag 0.42617(3) 0.52267(4) 0.23868(2) 0.0690(2) Uani 1 1 d . . . . .
Ag1 Ag 0.43717(3) 0.23619(4) 0.24095(2) 0.0746(2) Uani 1 1 d . . . . .
Ti1 Ti 0.43656(5) 0.38824(8) 0.31356(4) 0.0530(4) Uani 1 1 d . . . . .
Ti2 Ti 0.54608(5) 0.39338(8) 0.24851(4) 0.0529(4) Uani 1 1 d . . . . .
S005 S 0.33658(8) 0.19926(12) 0.26070(6) 0.0591(5) Uani 1 1 d . . . . .
S006 S 0.32090(8) 0.54888(12) 0.25388(6) 0.0598(5) Uani 1 1 d . . . . .
S007 S 0.46927(8) 0.21545(13) 0.17535(6) 0.0655(6) Uani 1 1 d . . . . .
S008 S 0.67488(8) 0.22217(12) 0.27003(6) 0.0645(6) Uani 1 1 d . . . . .
S009 S 0.67103(8) 0.57042(12) 0.26706(7) 0.0655(6) Uani 1 1 d . . . . .
S00A S 0.46108(9) 0.56663(14) 0.17630(7) 0.0708(6) Uani 1 1 d . . . . .
S00B S 0.45174(10) 0.57209(15) 0.39140(7) 0.0796(7) Uani 1 1 d . . . . .
S00C S 0.46591(11) 0.22473(16) 0.39840(7) 0.0880(8) Uani 1 1 d . . . . .
O00D O 0.42342(19) 0.5109(3) 0.31052(14) 0.0544(12) Uani 1 1 d . . . . .
O00E O 0.38343(19) 0.3797(3) 0.26650(13) 0.0526(12) Uani 1 1 d . . . . .
O00F O 0.50177(19) 0.3923(3) 0.28738(13) 0.0537(12) Uani 1 1 d . . . . .
O00G O 0.43317(19) 0.2675(3) 0.31670(14) 0.0557(13) Uani 1 1 d . . . . .
O00H O 0.54922(19) 0.2699(3) 0.24370(14) 0.0550(12) Uani 1 1 d . . . . .
O00I O 0.62194(19) 0.3956(3) 0.27384(15) 0.0586(13) Uani 1 1 d . . . . .
O00J O 0.47583(19) 0.3906(3) 0.21138(14) 0.0564(13) Uani 1 1 d . . . . .
O00K O 0.4714(2) 0.3966(3) 0.36234(14) 0.0641(14) Uani 1 1 d . . . . .
O00L O 0.5444(2) 0.5172(3) 0.24332(15) 0.0622(14) Uani 1 1 d . . . . .
O00M O 0.5900(2) 0.3955(3) 0.19649(17) 0.0748(16) Uani 1 1 d . U . . .
O00N O 0.3526(2) 0.3852(3) 0.33801(17) 0.0728(15) Uani 1 1 d . U . . .
C8 C 0.3959(3) 0.2171(5) 0.3319(2) 0.057(2) Uani 1 1 d . U . . .
C11 C 0.3459(3) 0.1829(4) 0.3100(2) 0.0536(19) Uani 1 1 d . U . . .
C00Q C 0.4606(3) 0.3160(5) 0.1519(2) 0.063(2) Uani 1 1 d . U . . .
N1 N 0.2697(4) 0.3789(6) 0.3684(3) 0.110(2) Uani 1 1 d . U . . .
C00S C 0.5768(3) 0.2262(4) 0.2181(2) 0.057(2) Uani 1 1 d . U . . .
C00T C 0.3280(3) 0.5743(4) 0.3023(2) 0.0540(19) Uani 1 1 d . U . . .
N4 N 0.6455(4) 0.3956(5) 0.1465(3) 0.1040(19) Uani 1 1 d D U . . .
C00V C 0.5470(3) 0.2009(5) 0.1842(2) 0.058(2) Uani 1 1 d . U . . .
C00W C 0.5694(3) 0.5609(5) 0.2173(2) 0.065(2) Uani 1 1 d . U . . .
C00X C 0.3806(3) 0.5538(5) 0.3247(2) 0.0538(19) Uani 1 1 d . U . . .
C00Y C 0.3266(3) 0.3736(4) 0.2588(2) 0.0518(18) Uani 1 1 d . U . . .
C00Z C 0.4482(3) 0.3175(6) 0.1147(2) 0.068(2) Uani 1 1 d . U . . .
H00Z H 0.4456 0.2655 0.1019 0.081 Uiso 1 1 calc R U . . .
C010 C 0.4571(3) 0.4674(5) 0.1539(2) 0.068(2) Uani 1 1 d . U . . .
C011 C 0.6370(3) 0.2039(5) 0.2257(2) 0.060(2) Uani 1 1 d . U . . .
C012 C 0.6775(3) 0.3976(4) 0.2672(2) 0.060(2) Uani 1 1 d . U . . .
C013 C 0.3860(4) 0.5822(5) 0.3618(3) 0.074(2) Uani 1 1 d . U . . .
C9 C 0.3043(4) 0.1333(5) 0.3268(3) 0.076(2) Uani 1 1 d . U . . .
H9 H 0.2717 0.1124 0.3115 0.091 Uiso 1 1 calc R U . . .
C015 C 0.2824(3) 0.6149(5) 0.3179(3) 0.068(2) Uani 1 1 d . U . . .
H015 H 0.2474 0.6249 0.3026 0.082 Uiso 1 1 calc R U . . .
C016 C 0.7677(3) 0.3245(5) 0.2569(2) 0.064(2) Uani 1 1 d . U . . .
H016 H 0.7879 0.2728 0.2557 0.077 Uiso 1 1 calc R U . . .
C017 C 0.6301(4) 0.5854(5) 0.2235(3) 0.069(2) Uani 1 1 d . U . . .
C018 C 0.4636(3) 0.3904(5) 0.1749(2) 0.060(2) Uani 1 1 d . U . . .
C019 C 0.6653(4) 0.1649(5) 0.1962(3) 0.076(2) Uani 1 1 d . U . . .
H019 H 0.7056 0.1515 0.2006 0.091 Uiso 1 1 calc R U . . .
O01A O 0.4794(4) 0.1061(5) 0.2789(3) 0.130(3) Uani 1 1 d . . . . .
C01B C 0.2966(3) 0.2952(5) 0.2562(2) 0.0556(19) Uani 1 1 d . U . . .
C01C C 0.5383(3) 0.5847(5) 0.1837(2) 0.067(2) Uani 1 1 d . U . . .
C01D C 0.2297(3) 0.4392(5) 0.2451(2) 0.074(2) Uani 1 1 d . U . . .
H01D H 0.2072 0.4890 0.2417 0.089 Uiso 1 1 calc R U . . .
C01E C 0.7103(3) 0.3213(4) 0.2638(2) 0.058(2) Uani 1 1 d . U . . .
C01F C 0.2007(3) 0.3619(5) 0.2430(2) 0.070(2) Uani 1 1 d . U . . .
C01G C 0.3391(4) 0.6250(6) 0.3752(3) 0.080(3) Uani 1 1 d . U . . .
H01G H 0.3438 0.6444 0.4002 0.096 Uiso 1 1 calc R U . . .
C01H C 0.5785(4) 0.1592(5) 0.1574(2) 0.072(2) Uani 1 1 d . U . . .
H01H H 0.5578 0.1399 0.1351 0.086 Uiso 1 1 calc R U . . .
C01I C 0.6563(4) 0.6233(5) 0.1938(3) 0.075(2) Uani 1 1 d . U . . .
H01I H 0.6969 0.6351 0.1972 0.091 Uiso 1 1 calc R U . . .
C01J C 0.2356(3) 0.2893(5) 0.2486(2) 0.065(2) Uani 1 1 d . U . . .
H01J H 0.2176 0.2357 0.2471 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4539(3) 0.3984(5) 0.3961(2) 0.061(2) Uani 1 1 d . U . . .
C01L C 0.2905(3) 0.4456(4) 0.2520(2) 0.059(2) Uani 1 1 d . U . . .
C01M C 0.6380(4) 0.1460(5) 0.1626(3) 0.072(2) Uani 1 1 d . U . . .
C01N C 0.7075(3) 0.4732(5) 0.2622(2) 0.060(2) Uani 1 1 d . U . . .
C55 C 0.4022(3) 0.1941(5) 0.3697(2) 0.065(2) Uani 1 1 d . U . . .
N3 N 0.5363(4) 0.0858(6) 0.3329(3) 0.111(3) Uani 1 1 d . U . . .
C01Q C 0.4436(4) 0.4639(6) 0.1159(3) 0.081(3) Uani 1 1 d . U . . .
H01Q H 0.4368 0.5152 0.1029 0.097 Uiso 1 1 calc R U . . .
C01R C 0.7679(3) 0.4729(5) 0.2544(2) 0.068(2) Uani 1 1 d . U . . .
H01R H 0.7872 0.5246 0.2510 0.082 Uiso 1 1 calc R U . . .
C01S C 0.2852(4) 0.6415(5) 0.3544(3) 0.071(2) Uani 1 1 d . U . . .
C01T C 0.7991(3) 0.3974(5) 0.2515(2) 0.068(2) Uani 1 1 d . U . . .
C35 C 0.4461(4) 0.3265(6) 0.4165(3) 0.075(2) Uani 1 1 d . U . . .
C01V C 0.5668(4) 0.6251(5) 0.1556(3) 0.074(2) Uani 1 1 d . U . . .
H01V H 0.5446 0.6395 0.1331 0.089 Uiso 1 1 calc R U . . .
C33 C 0.4413(3) 0.4754(6) 0.4135(3) 0.070(2) Uani 1 1 d . U . . .
C01X C 0.6264(4) 0.6449(5) 0.1595(3) 0.081(3) Uani 1 1 d . U . . .
C31 C 0.4134(4) 0.4013(8) 0.4687(3) 0.092(3) Uani 1 1 d D U . . .
C48 C 0.2338(4) 0.6856(7) 0.3711(3) 0.097(3) Uani 1 1 d . U . . .
C32 C 0.4198(4) 0.4707(7) 0.4502(3) 0.101(3) Uani 1 1 d . U . . .
H32 H 0.4096 0.5217 0.4615 0.122 Uiso 1 1 calc R U . . .
C021 C 0.4393(4) 0.3874(7) 0.0948(3) 0.083(3) Uani 1 1 d . U . . .
C10 C 0.3085(4) 0.1142(6) 0.3635(3) 0.082(3) Uani 1 1 d . U . . .
C023 C 0.1337(4) 0.3542(6) 0.2346(3) 0.080(3) Uani 1 1 d . U . . .
C30 C 0.8636(4) 0.4000(6) 0.2423(3) 0.086(2) Uani 1 1 d D U . . .
C17 C 0.6565(5) 0.6845(7) 0.1304(3) 0.099(3) Uani 1 1 d . U . . .
C54 C 0.3594(4) 0.1452(6) 0.3845(3) 0.092(3) Uani 1 1 d . U . . .
H54 H 0.3646 0.1318 0.4101 0.111 Uiso 1 1 calc R U . . .
C49 C 0.5251(6) 0.1241(7) 0.3007(4) 0.115(3) Uani 1 1 d . U . . .
H49 H 0.5512 0.1659 0.2934 0.138 Uiso 1 1 calc R U . . .
C41 C 0.6705(5) 0.1029(8) 0.1317(3) 0.105(3) Uani 1 1 d . U . . .
C53 C 0.4280(4) 0.3248(7) 0.4518(3) 0.094(3) Uani 1 1 d . U . . .
H53 H 0.4253 0.2733 0.4646 0.113 Uiso 1 1 calc R U . . .
C7 C 0.2634(5) 0.0631(8) 0.3807(4) 0.125(3) Uani 1 1 d D U . . .
C19 C 0.6323(5) 0.3968(6) 0.1834(4) 0.1043(19) Uani 1 1 d . U . . .
H19 H 0.6658 0.3992 0.2008 0.125 Uiso 1 1 calc R U . . .
C02D C 0.1073(4) 0.2797(8) 0.2506(4) 0.145(5) Uani 1 1 d . U . . .
H02A H 0.1104 0.2845 0.2778 0.218 Uiso 1 1 calc R U . . .
H02B H 0.1279 0.2293 0.2435 0.218 Uiso 1 1 calc R U . . .
H02C H 0.0660 0.2760 0.2413 0.218 Uiso 1 1 calc R U . . .
C52 C 0.1771(6) 0.6282(9) 0.3680(4) 0.165(5) Uani 1 1 d . U . . .
H52A H 0.1449 0.6583 0.3781 0.247 Uiso 1 1 calc R U . . .
H52B H 0.1852 0.5766 0.3822 0.247 Uiso 1 1 calc R U . . .
H52C H 0.1663 0.6145 0.3419 0.247 Uiso 1 1 calc R U . . .
C47 C 0.2127(6) 0.7564(9) 0.3472(4) 0.160(5) Uani 1 1 d . U . . .
H47A H 0.2047 0.7368 0.3215 0.240 Uiso 1 1 calc R U . . .
H47B H 0.2426 0.8002 0.3481 0.240 Uiso 1 1 calc R U . . .
H47C H 0.1767 0.7789 0.3561 0.240 Uiso 1 1 calc R U . . .
C28 C 0.4254(5) 0.3869(8) 0.0518(4) 0.121(3) Uani 1 1 d D U . . .
C50 C 0.5005(6) 0.0175(8) 0.3463(4) 0.153(5) Uani 1 1 d . U . . .
H50A H 0.4593 0.0344 0.3442 0.230 Uiso 1 1 calc R U . . .
H50B H 0.5132 0.0054 0.3723 0.230 Uiso 1 1 calc R U . . .
H50C H 0.5051 -0.0328 0.3313 0.230 Uiso 1 1 calc R U . . .
C23 C 0.3257(5) 0.3836(7) 0.3621(4) 0.110(2) Uani 1 1 d . U . . .
H23 H 0.3498 0.3863 0.3848 0.133 Uiso 1 1 calc R U . . .
C21 C 0.5983(6) 0.4055(9) 0.1194(4) 0.160(5) Uani 1 1 d D U . . .
H21A H 0.5756 0.3536 0.1172 0.239 Uiso 1 1 calc R U . . .
H21B H 0.6132 0.4187 0.0954 0.239 Uiso 1 1 calc R U . . .
H21C H 0.5733 0.4513 0.1266 0.239 Uiso 1 1 calc R U . . .
C16 C 0.6307(6) 0.6643(9) 0.0913(4) 0.154(5) Uani 1 1 d . U . . .
H16A H 0.6427 0.6079 0.0845 0.231 Uiso 1 1 calc R U . . .
H16B H 0.6447 0.7050 0.0738 0.231 Uiso 1 1 calc R U . . .
H16C H 0.5879 0.6669 0.0903 0.231 Uiso 1 1 calc R U . . .
C02M C 0.1031(4) 0.4265(8) 0.2491(4) 0.146(5) Uani 1 1 d . U . . .
H02D H 0.0620 0.4256 0.2391 0.219 Uiso 1 1 calc R U . . .
H02E H 0.1214 0.4784 0.2415 0.219 Uiso 1 1 calc R U . . .
H02F H 0.1054 0.4236 0.2762 0.219 Uiso 1 1 calc R U . . .
C43 C 0.7353(5) 0.1149(9) 0.1367(4) 0.164(5) Uani 1 1 d . U . . .
H43A H 0.7515 0.1097 0.1126 0.246 Uiso 1 1 calc R U . . .
H43B H 0.7526 0.0722 0.1537 0.246 Uiso 1 1 calc R U . . .
H43C H 0.7441 0.1706 0.1471 0.246 Uiso 1 1 calc R U . . .
C15 C 0.9003(8) 0.4603(12) 0.2676(6) 0.091(5) Uani 0.556(14) 1 d D U P A 1
H15A H 0.8955 0.4468 0.2936 0.137 Uiso 0.556(14) 1 calc R U P A 1
H15B H 0.8873 0.5179 0.2624 0.137 Uiso 0.556(14) 1 calc R U P A 1
H15C H 0.9416 0.4549 0.2631 0.137 Uiso 0.556(14) 1 calc R U P A 1
C57 C 0.8899(8) 0.3107(11) 0.2390(7) 0.104(5) Uani 0.556(14) 1 d D U P A 1
H57A H 0.9286 0.3148 0.2297 0.156 Uiso 0.556(14) 1 calc R U P A 1
H57B H 0.8642 0.2771 0.2218 0.156 Uiso 0.556(14) 1 calc R U P A 1
H57C H 0.8935 0.2839 0.2635 0.156 Uiso 0.556(14) 1 calc R U P A 1
C44 C 0.6481(6) 0.1345(9) 0.0912(4) 0.168(5) Uani 1 1 d . U . . .
H44A H 0.6560 0.1945 0.0892 0.253 Uiso 1 1 calc R U . . .
H44B H 0.6060 0.1246 0.0868 0.253 Uiso 1 1 calc R U . . .
H44C H 0.6685 0.1039 0.0727 0.253 Uiso 1 1 calc R U . . .
C18 C 0.6566(7) 0.7761(8) 0.1347(4) 0.168(5) Uani 1 1 d . U . . .
H18A H 0.6174 0.7952 0.1393 0.252 Uiso 1 1 calc R U . . .
H18B H 0.6684 0.8023 0.1120 0.252 Uiso 1 1 calc R U . . .
H18C H 0.6843 0.7919 0.1558 0.252 Uiso 1 1 calc R U . . .
C02T C 0.1236(5) 0.3527(9) 0.1907(4) 0.154(5) Uani 1 1 d . U . . .
H02G H 0.1480 0.3091 0.1809 0.231 Uiso 1 1 calc R U . . .
H02H H 0.1342 0.4072 0.1808 0.231 Uiso 1 1 calc R U . . .
H02I H 0.0824 0.3410 0.1832 0.231 Uiso 1 1 calc R U . . .
C51 C 0.5904(7) 0.1041(9) 0.3542(5) 0.167(5) Uani 1 1 d . U . . .
H51A H 0.6111 0.1481 0.3417 0.251 Uiso 1 1 calc R U . . .
H51B H 0.6146 0.0536 0.3563 0.251 Uiso 1 1 calc R U . . .
H51C H 0.5824 0.1231 0.3790 0.251 Uiso 1 1 calc R U . . .
C45 C 0.7208(5) 0.6626(9) 0.1325(4) 0.149(5) Uani 1 1 d . U . . .
H45A H 0.7429 0.7014 0.1494 0.223 Uiso 1 1 calc R U . . .
H45B H 0.7348 0.6671 0.1077 0.223 Uiso 1 1 calc R U . . .
H45C H 0.7265 0.6053 0.1416 0.223 Uiso 1 1 calc R U . . .
C13 C 0.7067(4) 0.3995(6) 0.1406(3) 0.109(2) Uani 1 1 d . U . . .
H13A H 0.7187 0.4565 0.1377 0.164 Uiso 1 1 d R U . . .
H13B H 0.7140 0.3682 0.1188 0.164 Uiso 1 1 d R U . . .
H13C H 0.7283 0.3754 0.1619 0.164 Uiso 1 1 d R U . . .
C27 C 0.8641(8) 0.4409(15) 0.2022(5) 0.109(5) Uani 0.556(14) 1 d D U P A 1
H27A H 0.9023 0.4665 0.1997 0.163 Uiso 0.556(14) 1 calc R U P A 1
H27B H 0.8336 0.4838 0.1991 0.163 Uiso 0.556(14) 1 calc R U P A 1
H27C H 0.8566 0.3975 0.1832 0.163 Uiso 0.556(14) 1 calc R U P A 1
C42 C 0.6616(7) 0.0061(8) 0.1351(4) 0.167(5) Uani 1 1 d . U . . .
H42A H 0.6880 -0.0231 0.1195 0.250 Uiso 1 1 calc R U . . .
H42B H 0.6210 -0.0082 0.1268 0.250 Uiso 1 1 calc R U . . .
H42C H 0.6701 -0.0110 0.1610 0.250 Uiso 1 1 calc R U . . .
C22 C 0.2514(5) 0.3897(7) 0.4076(3) 0.118(2) Uani 1 1 d . U . . .
H22A H 0.2404 0.3353 0.4174 0.176 Uiso 1 1 calc R U . . .
H22B H 0.2180 0.4279 0.4072 0.176 Uiso 1 1 calc R U . . .
H22C H 0.2841 0.4129 0.4236 0.176 Uiso 1 1 calc R U . . .
C46 C 0.2409(6) 0.7003(11) 0.4107(4) 0.182(5) Uani 1 1 d . U . . .
H46A H 0.2044 0.7227 0.4189 0.273 Uiso 1 1 calc R U . . .
H46B H 0.2725 0.7407 0.4165 0.273 Uiso 1 1 calc R U . . .
H46C H 0.2505 0.6476 0.4237 0.273 Uiso 1 1 calc R U . . .
C24 C 0.2248(7) 0.3730(11) 0.3417(5) 0.217(8) Uani 1 1 d . U . . .
H24A H 0.2183 0.4276 0.3296 0.326 Uiso 1 1 calc R U . . .
H24B H 0.1894 0.3557 0.3528 0.326 Uiso 1 1 calc R U . . .
H24C H 0.2343 0.3316 0.3231 0.326 Uiso 1 1 calc R U . . .
C26 C 0.3681(8) 0.4380(14) 0.0408(7) 0.141(6) Uani 0.511(10) 1 d D U P B 1
H26A H 0.3461 0.4449 0.0627 0.211 Uiso 0.511(10) 1 calc R U P B 1
H26B H 0.3440 0.4079 0.0214 0.211 Uiso 0.511(10) 1 calc R U P B 1
H26C H 0.3784 0.4932 0.0315 0.211 Uiso 0.511(10) 1 calc R U P B 1
C29 C 0.4756(8) 0.4260(18) 0.0335(7) 0.137(6) Uani 0.511(10) 1 d D U P B 1
H29A H 0.4882 0.4772 0.0467 0.205 Uiso 0.511(10) 1 calc R U P B 1
H29B H 0.4629 0.4396 0.0076 0.205 Uiso 0.511(10) 1 calc R U P B 1
H29C H 0.5083 0.3864 0.0342 0.205 Uiso 0.511(10) 1 calc R U P B 1
C37 C 0.3915(5) 0.4069(8) 0.5082(3) 0.135(4) Uani 1 1 d D U . . .
C61 C 0.4002(11) 0.4958(9) 0.5224(8) 0.144(6) Uani 0.492(11) 1 d D U P C 1
H61A H 0.4013 0.4960 0.5496 0.216 Uiso 0.492(11) 1 calc R U P C 1
H61B H 0.3678 0.5310 0.5121 0.216 Uiso 0.492(11) 1 calc R U P C 1
H61C H 0.4371 0.5180 0.5148 0.216 Uiso 0.492(11) 1 calc R U P C 1
C60 C 0.4300(9) 0.3477(13) 0.5310(7) 0.150(6) Uani 0.492(11) 1 d D U P C 1
H60A H 0.4707 0.3559 0.5255 0.225 Uiso 0.492(11) 1 calc R U P C 1
H60B H 0.4182 0.2900 0.5250 0.225 Uiso 0.492(11) 1 calc R U P C 1
H60C H 0.4266 0.3583 0.5574 0.225 Uiso 0.492(11) 1 calc R U P C 1
C59 C 0.3291(6) 0.3830(16) 0.5049(7) 0.146(7) Uani 0.492(11) 1 d D U P C 1
H59A H 0.3181 0.3638 0.5291 0.218 Uiso 0.492(11) 1 calc R U P C 1
H59B H 0.3226 0.3378 0.4867 0.218 Uiso 0.492(11) 1 calc R U P C 1
H59C H 0.3052 0.4314 0.4968 0.218 Uiso 0.492(11) 1 calc R U P C 1
C5 C 0.2105(9) 0.0360(15) 0.3561(6) 0.127(6) Uani 0.592(11) 1 d D U P D 1
H5A H 0.1971 0.0824 0.3397 0.190 Uiso 0.592(11) 1 calc R U P D 1
H5B H 0.1792 0.0200 0.3715 0.190 Uiso 0.592(11) 1 calc R U P D 1
H5C H 0.2206 -0.0119 0.3410 0.190 Uiso 0.592(11) 1 calc R U P D 1
C4 C 0.2337(11) 0.1306(14) 0.4112(6) 0.139(6) Uani 0.592(11) 1 d D U P D 1
H4A H 0.2627 0.1429 0.4319 0.209 Uiso 0.592(11) 1 calc R U P D 1
H4B H 0.1993 0.1045 0.4206 0.209 Uiso 0.592(11) 1 calc R U P D 1
H4C H 0.2220 0.1827 0.3983 0.209 Uiso 0.592(11) 1 calc R U P D 1
C6 C 0.2942(9) -0.0146(12) 0.4017(6) 0.140(5) Uani 0.592(11) 1 d D U P D 1
H6A H 0.3169 -0.0458 0.3846 0.210 Uiso 0.592(11) 1 calc R U P D 1
H6B H 0.2644 -0.0514 0.4108 0.210 Uiso 0.592(11) 1 calc R U P D 1
H6C H 0.3203 0.0053 0.4228 0.210 Uiso 0.592(11) 1 calc R U P D 1
C20 C 0.4151(11) 0.2977(10) 0.0365(6) 0.131(6) Uani 0.511(10) 1 d D U P B 1
H20A H 0.4516 0.2658 0.0400 0.197 Uiso 0.511(10) 1 calc R U P B 1
H20B H 0.4022 0.3005 0.0100 0.197 Uiso 0.511(10) 1 calc R U P B 1
H20C H 0.3850 0.2701 0.0498 0.197 Uiso 0.511(10) 1 calc R U P B 1
C14 C 0.4276(13) 0.4729(12) 0.0309(8) 0.145(6) Uani 0.489(10) 1 d D U P B 2
H14A H 0.3976 0.4737 0.0100 0.218 Uiso 0.489(10) 1 calc R U P B 2
H14B H 0.4662 0.4800 0.0218 0.218 Uiso 0.489(10) 1 calc R U P B 2
H14C H 0.4205 0.5185 0.0481 0.218 Uiso 0.489(10) 1 calc R U P B 2
C12 C 0.4751(10) 0.3520(15) 0.0304(7) 0.130(6) Uani 0.489(10) 1 d D U P B 2
H12A H 0.5135 0.3488 0.0432 0.195 Uiso 0.489(10) 1 d R U P B 2
H12B H 0.4781 0.3703 0.0054 0.195 Uiso 0.489(10) 1 d R U P B 2
H12C H 0.4570 0.2978 0.0303 0.195 Uiso 0.489(10) 1 d R U P B 2
C25 C 0.3636(7) 0.3651(19) 0.0413(8) 0.140(6) Uani 0.489(10) 1 d D U P B 2
H25A H 0.3456 0.3202 0.0538 0.210 Uiso 0.489(10) 1 d R U P B 2
H25B H 0.3552 0.3592 0.0150 0.210 Uiso 0.489(10) 1 d R U P B 2
H25C H 0.3487 0.4176 0.0492 0.210 Uiso 0.489(10) 1 d R U P B 2
C36 C 0.8918(10) 0.4895(13) 0.2453(9) 0.093(5) Uani 0.444(14) 1 d D U P A 2
H36A H 0.8788 0.5185 0.2670 0.140 Uiso 0.444(14) 1 calc R U P A 2
H36B H 0.8797 0.5216 0.2228 0.140 Uiso 0.444(14) 1 calc R U P A 2
H36C H 0.9345 0.4844 0.2480 0.140 Uiso 0.444(14) 1 calc R U P A 2
C56 C 0.8983(9) 0.3374(15) 0.2665(7) 0.090(5) Uani 0.444(14) 1 d D U P A 2
H56A H 0.9387 0.3360 0.2597 0.135 Uiso 0.444(14) 1 calc R U P A 2
H56B H 0.8808 0.2817 0.2629 0.135 Uiso 0.444(14) 1 calc R U P A 2
H56C H 0.8980 0.3538 0.2926 0.135 Uiso 0.444(14) 1 calc R U P A 2
C58 C 0.8666(12) 0.3752(19) 0.2003(6) 0.113(6) Uani 0.444(14) 1 d D U P A 2
H58A H 0.9074 0.3650 0.1956 0.169 Uiso 0.444(14) 1 calc R U P A 2
H58B H 0.8507 0.4208 0.1844 0.169 Uiso 0.444(14) 1 calc R U P A 2
H58C H 0.8436 0.3243 0.1949 0.169 Uiso 0.444(14) 1 calc R U P A 2
C38 C 0.4255(12) 0.4499(19) 0.5387(7) 0.145(6) Uani 0.508(11) 1 d D U P C 2
H38A H 0.4539 0.4873 0.5285 0.217 Uiso 0.508(11) 1 calc R U P C 2
H38B H 0.4461 0.4085 0.5549 0.217 Uiso 0.508(11) 1 calc R U P C 2
H38C H 0.3991 0.4827 0.5529 0.217 Uiso 0.508(11) 1 calc R U P C 2
C40 C 0.3658(13) 0.3220(14) 0.5140(8) 0.159(7) Uani 0.508(11) 1 d D U P C 2
H40A H 0.3948 0.2869 0.5281 0.238 Uiso 0.508(11) 1 calc R U P C 2
H40B H 0.3545 0.2961 0.4899 0.238 Uiso 0.508(11) 1 calc R U P C 2
H40C H 0.3312 0.3278 0.5279 0.238 Uiso 0.508(11) 1 calc R U P C 2
C39 C 0.3317(9) 0.4550(18) 0.5048(7) 0.137(6) Uani 0.508(11) 1 d D U P C 2
H39A H 0.3125 0.4481 0.5278 0.206 Uiso 0.508(11) 1 calc R U P C 2
H39B H 0.3065 0.4324 0.4839 0.206 Uiso 0.508(11) 1 calc R U P C 2
H39C H 0.3387 0.5146 0.5006 0.206 Uiso 0.508(11) 1 calc R U P C 2
C2 C 0.2631(15) 0.084(2) 0.4233(7) 0.128(6) Uani 0.408(11) 1 d D U P D 2
H2A H 0.2982 0.0547 0.4338 0.193 Uiso 0.408(11) 1 d R U P D 2
H2B H 0.2589 0.1367 0.4367 0.193 Uiso 0.408(11) 1 d R U P D 2
H2C H 0.2287 0.0487 0.4259 0.193 Uiso 0.408(11) 1 d R U P D 2
C1 C 0.2389(15) -0.0086(17) 0.3588(9) 0.130(7) Uani 0.408(11) 1 d D U P D 2
H1A H 0.2037 0.0092 0.3436 0.196 Uiso 0.408(11) 1 calc R U P D 2
H1B H 0.2289 -0.0533 0.3757 0.196 Uiso 0.408(11) 1 calc R U P D 2
H1C H 0.2678 -0.0293 0.3427 0.196 Uiso 0.408(11) 1 calc R U P D 2
C3 C 0.1995(11) 0.121(2) 0.3703(10) 0.136(6) Uani 0.408(11) 1 d D U P D 2
H3A H 0.1987 0.1798 0.3786 0.204 Uiso 0.408(11) 1 d R U P D 2
H3B H 0.1912 0.1191 0.3433 0.204 Uiso 0.408(11) 1 d R U P D 2
H3C H 0.1699 0.0893 0.3822 0.204 Uiso 0.408(11) 1 d R U P D 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
Ag2 S006 2.561(2) . ?
Ag2 S00A 2.557(2) . ?
Ag1 S005 2.547(2) . ?
Ag1 S007 2.566(2) . ?
Ti1 O00D 1.985(5) . ?
Ti1 O00E 2.010(4) . ?
Ti1 O00F 1.841(5) . ?
Ti1 O00G 1.934(5) . ?
Ti1 O00K 1.877(5) . ?
Ti1 O00N 2.192(6) . ?
Ti2 O00F 1.806(5) . ?
Ti2 O00H 1.983(5) . ?
Ti2 O00I 1.897(5) . ?
Ti2 O00J 2.007(5) . ?
Ti2 O00L 1.988(5) . ?
Ti2 O00M 2.211(6) . ?
S005 C11 1.797(8) . ?
S005 C01B 1.787(7) . ?
S006 C00T 1.789(8) . ?
S006 C01L 1.791(7) . ?
S007 C00Q 1.821(8) . ?
S007 C00V 1.802(7) . ?
S008 C011 1.778(8) . ?
S008 C01E 1.804(7) . ?
S009 C017 1.779(9) . ?
S009 C01N 1.781(7) . ?
S00A C010 1.778(9) . ?
S00A C01C 1.794(8) . ?
S00B C013 1.781(8) . ?
S00B C33 1.766(9) . ?
S00C C55 1.786(8) . ?
S00C C35 1.826(10) . ?
O00D C00X 1.337(8) . ?
O00E C00Y 1.314(8) . ?
O00G C8 1.330(8) . ?
O00H C00S 1.359(8) . ?
O00I C012 1.320(8) . ?
O00J C018 1.323(9) . ?
O00K C34 1.320(9) . ?
O00L C00W 1.341(9) . ?
O00M C19 1.118(11) . ?
O00N C23 1.110(11) . ?
C8 C11 1.443(10) . ?
C8 C55 1.410(10) . ?
C11 C9 1.417(10) . ?
C00Q C00Z 1.350(11) . ?
C00Q C018 1.450(11) . ?
N1 C23 1.329(12) . ?
N1 C22 1.524(13) . ?
N1 C24 1.353(15) . ?
C00S C00V 1.409(10) . ?
C00S C011 1.432(10) . ?
C00T C00X 1.433(10) . ?
C00T C015 1.394(10) . ?
N4 C19 1.397(13) . ?
N4 C21 1.405(8) . ?
N4 C13 1.440(12) . ?
C00V C01H 1.426(10) . ?
C00W C017 1.445(11) . ?
C00W C01C 1.408(11) . ?
C00X C013 1.410(11) . ?
C00Y C01B 1.429(9) . ?
C00Y C01L 1.428(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C021 1.334(12) . ?
C010 C018 1.448(11) . ?
C010 C01Q 1.384(11) . ?
C011 C019 1.439(11) . ?
C012 C01E 1.444(10) . ?
C012 C01N 1.410(10) . ?
C013 C01G 1.398(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(12) . ?
C015 H015 0.9500 . ?
C015 C01S 1.383(11) . ?
C016 H016 0.9500 . ?
C016 C01E 1.364(9) . ?
C016 C01T 1.393(10) . ?
C017 C01I 1.412(12) . ?
C019 H019 0.9500 . ?
C019 C01M 1.351(11) . ?
O01A C49 1.289(13) . ?
C01B C01J 1.406(10) . ?
C01C C01V 1.410(11) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.401(11) . ?
C01D C01L 1.402(10) . ?
C01F C01J 1.416(10) . ?
C01F C023 1.546(11) . ?
C01G H01G 0.9500 . ?
C01G C01S 1.417(11) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.380(11) . ?
C01I H01I 0.9500 . ?
C01I C01X 1.406(12) . ?
C01J H01J 0.9500 . ?
C34 C35 1.385(11) . ?
C34 C33 1.422(11) . ?
C01M C41 1.559(13) . ?
C01N C01R 1.440(10) . ?
C55 C54 1.397(12) . ?
N3 C49 1.321(14) . ?
N3 C50 1.475(14) . ?
N3 C51 1.432(15) . ?
C01Q H01Q 0.9500 . ?
C01Q C021 1.441(12) . ?
C01R H01R 0.9500 . ?
C01R C01T 1.411(10) . ?
C01S C48 1.541(12) . ?
C01T C30 1.547(11) . ?
C35 C53 1.375(12) . ?
C01V H01V 0.9500 . ?
C01V C01X 1.399(12) . ?
C33 C32 1.456(14) . ?
C01X C17 1.454(13) . ?
C31 C32 1.311(13) . ?
C31 C53 1.420(13) . ?
C31 C37 1.556(9) . ?
C48 C52 1.589(16) . ?
C48 C47 1.480(15) . ?
C48 C46 1.448(15) . ?
C32 H32 0.9500 . ?
C021 C28 1.560(14) . ?
C10 C54 1.425(12) . ?
C10 C7 1.496(14) . ?
C023 C02D 1.477(14) . ?
C023 C02M 1.473(13) . ?
C023 C02T 1.584(15) . ?
C30 C15 1.532(17) . ?
C30 C57 1.559(17) . ?
C30 C27 1.588(18) . ?
C30 C36 1.571(19) . ?
C30 C56 1.512(18) . ?
C30 C58 1.575(19) . ?
C17 C16 1.521(15) . ?
C17 C18 1.473(15) . ?
C17 C45 1.514(14) . ?
C54 H54 0.9500 . ?
C49 H49 0.9500 . ?
C41 C43 1.495(15) . ?
C41 C44 1.590(16) . ?
C41 C42 1.567(15) . ?
C53 H53 0.9500 . ?
C7 C5 1.506(18) . ?
C7 C4 1.73(2) . ?
C7 C6 1.590(19) . ?
C7 C2 1.58(2) . ?
C7 C1 1.48(2) . ?
C7 C3 1.75(2) . ?
C19 H19 0.9500 . ?
C02D H02A 0.9800 . ?
C02D H02B 0.9800 . ?
C02D H02C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C28 C26 1.569(17) . ?
C28 C29 1.515(18) . ?
C28 C20 1.540(15) . ?
C28 C14 1.569(19) . ?
C28 C12 1.54(2) . ?
C28 C25 1.477(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C02M H02D 0.9800 . ?
C02M H02E 0.9800 . ?
C02M H02F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C02T H02G 0.9800 . ?
C02T H02H 0.9800 . ?
C02T H02I 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 H13A 0.9602 . ?
C13 H13B 0.9598 . ?
C13 H13C 0.9597 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 C61 1.519(9) . ?
C37 C60 1.495(9) . ?
C37 C59 1.478(9) . ?
C37 C38 1.465(17) . ?
C37 C40 1.501(17) . ?
C37 C39 1.569(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9602 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9599 . ?
C25 H25A 0.9602 . ?
C25 H25B 0.9602 . ?
C25 H25C 0.9598 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C2 H2A 0.9803 . ?
C2 H2B 0.9802 . ?
C2 H2C 0.9799 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9801 . ?
C3 H3B 0.9799 . ?
C3 H3C 0.9799 . ?

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
S00A Ag2 S006 121.27(7) . . ?
S005 Ag1 S007 124.77(7) . . ?
O00D Ti1 O00E 86.69(19) . . ?
O00D Ti1 O00N 84.8(2) . . ?
O00E Ti1 O00N 81.3(2) . . ?
O00F Ti1 O00D 93.6(2) . . ?
O00F Ti1 O00E 91.6(2) . . ?
O00F Ti1 O00G 96.0(2) . . ?
O00F Ti1 O00K 100.4(2) . . ?
O00F Ti1 O00N 172.8(2) . . ?
O00G Ti1 O00D 168.9(2) . . ?
O00G Ti1 O00E 87.54(19) . . ?
O00G Ti1 O00N 85.0(2) . . ?
O00K Ti1 O00D 91.8(2) . . ?
O00K Ti1 O00E 167.9(2) . . ?
O00K Ti1 O00G 91.8(2) . . ?
O00K Ti1 O00N 86.6(2) . . ?
O00F Ti2 O00H 94.9(2) . . ?
O00F Ti2 O00I 100.4(2) . . ?
O00F Ti2 O00J 92.6(2) . . ?
O00F Ti2 O00L 94.3(2) . . ?
O00F Ti2 O00M 172.9(2) . . ?
O00H Ti2 O00J 87.3(2) . . ?
O00H Ti2 O00L 169.4(2) . . ?
O00H Ti2 O00M 85.3(2) . . ?
O00I Ti2 O00H 91.3(2) . . ?
O00I Ti2 O00J 167.0(2) . . ?
O00I Ti2 O00L 92.1(2) . . ?
O00I Ti2 O00M 86.7(2) . . ?
O00J Ti2 O00M 80.3(2) . . ?
O00L Ti2 O00J 87.2(2) . . ?
O00L Ti2 O00M 84.9(2) . . ?
C11 S005 Ag1 106.2(2) . . ?
C01B S005 Ag1 104.4(2) . . ?
C01B S005 C11 103.3(3) . . ?
C00T S006 Ag2 103.8(2) . . ?
C00T S006 C01L 104.4(3) . . ?
C01L S006 Ag2 102.3(3) . . ?
C00Q S007 Ag1 106.7(3) . . ?
C00V S007 Ag1 102.3(3) . . ?
C00V S007 C00Q 105.3(3) . . ?
C011 S008 C01E 102.9(4) . . ?
C017 S009 C01N 104.4(4) . . ?
C010 S00A Ag2 98.6(3) . . ?
C010 S00A C01C 102.8(4) . . ?
C01C S00A Ag2 107.2(3) . . ?
C33 S00B C013 102.2(4) . . ?
C55 S00C C35 103.6(4) . . ?
C00X O00D Ti1 126.7(5) . . ?
C00Y O00E Ti1 134.6(4) . . ?
Ti2 O00F Ti1 159.9(3) . . ?
C8 O00G Ti1 131.2(5) . . ?
C00S O00H Ti2 126.5(4) . . ?
C012 O00I Ti2 140.9(5) . . ?
C018 O00J Ti2 139.0(4) . . ?
C34 O00K Ti1 137.0(5) . . ?
C00W O00L Ti2 125.4(5) . . ?
C19 O00M Ti2 146.9(8) . . ?
C23 O00N Ti1 152.3(9) . . ?
O00G C8 C11 120.8(7) . . ?
O00G C8 C55 122.9(7) . . ?
C55 C8 C11 116.3(7) . . ?
C8 C11 S005 120.6(6) . . ?
C9 C11 S005 118.6(6) . . ?
C9 C11 C8 120.8(8) . . ?
C00Z C00Q S007 119.0(6) . . ?
C00Z C00Q C018 123.7(8) . . ?
C018 C00Q S007 117.2(6) . . ?
C23 N1 C22 120.2(10) . . ?
C23 N1 C24 124.7(13) . . ?
C24 N1 C22 114.8(12) . . ?
O00H C00S C00V 121.3(6) . . ?
O00H C00S C011 119.8(7) . . ?
C00V C00S C011 118.9(7) . . ?
C00X C00T S006 120.2(6) . . ?
C015 C00T S006 119.6(6) . . ?
C015 C00T C00X 120.2(8) . . ?
C19 N4 C21 116.6(11) . . ?
C19 N4 C13 115.9(9) . . ?
C21 N4 C13 126.5(11) . . ?
C00S C00V S007 121.0(5) . . ?
C00S C00V C01H 119.4(7) . . ?
C01H C00V S007 119.5(6) . . ?
O00L C00W C017 120.0(8) . . ?
O00L C00W C01C 122.0(7) . . ?
C01C C00W C017 118.0(7) . . ?
O00D C00X C00T 120.7(7) . . ?
O00D C00X C013 121.6(7) . . ?
C013 C00X C00T 117.6(7) . . ?
O00E C00Y C01B 123.0(6) . . ?
O00E C00Y C01L 121.9(6) . . ?
C01L C00Y C01B 115.2(6) . . ?
C00Q C00Z H00Z 118.0 . . ?
C021 C00Z C00Q 124.1(9) . . ?
C021 C00Z H00Z 118.0 . . ?
C018 C010 S00A 121.4(7) . . ?
C01Q C010 S00A 119.1(7) . . ?
C01Q C010 C018 119.4(8) . . ?
C00S C011 S008 121.4(6) . . ?
C00S C011 C019 117.1(7) . . ?
C019 C011 S008 121.5(6) . . ?
O00I C012 C01E 121.0(6) . . ?
O00I C012 C01N 122.4(6) . . ?
C01N C012 C01E 116.6(7) . . ?
C00X C013 S00B 122.7(7) . . ?
C01G C013 S00B 118.3(7) . . ?
C01G C013 C00X 118.9(7) . . ?
C11 C9 H9 118.4 . . ?
C10 C9 C11 123.3(8) . . ?
C10 C9 H9 118.4 . . ?
C00T C015 H015 118.1 . . ?
C01S C015 C00T 123.8(8) . . ?
C01S C015 H015 118.1 . . ?
C01E C016 H016 117.4 . . ?
C01E C016 C01T 125.2(7) . . ?
C01T C016 H016 117.4 . . ?
C00W C017 S009 121.9(6) . . ?
C01I C017 S009 120.2(7) . . ?
C01I C017 C00W 117.9(8) . . ?
O00J C018 C00Q 124.8(7) . . ?
O00J C018 C010 121.5(7) . . ?
C00Q C018 C010 113.4(8) . . ?
C011 C019 H019 118.0 . . ?
C01M C019 C011 124.0(8) . . ?
C01M C019 H019 118.0 . . ?
C00Y C01B S005 120.3(5) . . ?
C01J C01B S005 117.1(5) . . ?
C01J C01B C00Y 122.6(7) . . ?
C00W C01C S00A 120.4(6) . . ?
C01V C01C S00A 118.8(7) . . ?
C01V C01C C00W 120.8(8) . . ?
C01F C01D H01D 118.8 . . ?
C01F C01D C01L 122.4(7) . . ?
C01L C01D H01D 118.8 . . ?
C012 C01E S008 119.1(6) . . ?
C016 C01E S008 120.6(6) . . ?
C016 C01E C012 120.3(6) . . ?
C01D C01F C01J 117.0(7) . . ?
C01D C01F C023 122.7(7) . . ?
C01J C01F C023 120.3(8) . . ?
C013 C01G H01G 117.6 . . ?
C013 C01G C01S 124.8(9) . . ?
C01S C01G H01G 117.6 . . ?
C00V C01H H01H 118.9 . . ?
C01M C01H C00V 122.1(8) . . ?
C01M C01H H01H 118.9 . . ?
C017 C01I H01I 117.7 . . ?
C01X C01I C017 124.6(8) . . ?
C01X C01I H01I 117.7 . . ?
C01B C01J C01F 121.0(7) . . ?
C01B C01J H01J 119.5 . . ?
C01F C01J H01J 119.5 . . ?
O00K C34 C35 122.5(8) . . ?
O00K C34 C33 121.2(7) . . ?
C35 C34 C33 116.2(8) . . ?
C00Y C01L S006 121.2(6) . . ?
C01D C01L S006 117.0(6) . . ?
C01D C01L C00Y 121.8(7) . . ?
C019 C01M C01H 117.8(8) . . ?
C019 C01M C41 122.0(8) . . ?
C01H C01M C41 119.9(9) . . ?
C012 C01N S009 119.6(6) . . ?
C012 C01N C01R 120.8(7) . . ?
C01R C01N S009 119.5(6) . . ?
C8 C55 S00C 120.1(6) . . ?
C54 C55 S00C 120.0(7) . . ?
C54 C55 C8 119.9(8) . . ?
C49 N3 C50 124.2(11) . . ?
C49 N3 C51 118.2(12) . . ?
C51 N3 C50 117.2(12) . . ?
C010 C01Q H01Q 118.0 . . ?
C010 C01Q C021 124.0(9) . . ?
C021 C01Q H01Q 118.0 . . ?
C01N C01R H01R 119.3 . . ?
C01T C01R C01N 121.5(7) . . ?
C01T C01R H01R 119.3 . . ?
C015 C01S C01G 114.5(8) . . ?
C015 C01S C48 122.7(8) . . ?
C01G C01S C48 122.8(9) . . ?
C016 C01T C01R 115.6(7) . . ?
C016 C01T C30 124.7(7) . . ?
C01R C01T C30 119.7(7) . . ?
C34 C35 S00C 120.0(7) . . ?
C53 C35 S00C 114.8(8) . . ?
C53 C35 C34 125.0(9) . . ?
C01C C01V H01V 118.6 . . ?
C01X C01V C01C 122.9(8) . . ?
C01X C01V H01V 118.6 . . ?
C34 C33 S00B 121.1(7) . . ?
C34 C33 C32 117.1(8) . . ?
C32 C33 S00B 121.8(7) . . ?
C01I C01X C17 121.2(9) . . ?
C01V C01X C01I 115.5(8) . . ?
C01V C01X C17 123.3(10) . . ?
C32 C31 C53 117.8(10) . . ?
C32 C31 C37 118.7(11) . . ?
C53 C31 C37 123.6(11) . . ?
C01S C48 C52 111.1(9) . . ?
C47 C48 C01S 110.2(9) . . ?
C47 C48 C52 100.1(10) . . ?
C46 C48 C01S 115.9(9) . . ?
C46 C48 C52 100.6(10) . . ?
C46 C48 C47 117.1(11) . . ?
C33 C32 H32 117.6 . . ?
C31 C32 C33 124.9(10) . . ?
C31 C32 H32 117.6 . . ?
C00Z C021 C01Q 115.2(9) . . ?
C00Z C021 C28 122.8(10) . . ?
C01Q C021 C28 122.0(9) . . ?
C9 C10 C54 115.3(8) . . ?
C9 C10 C7 122.3(9) . . ?
C54 C10 C7 122.4(10) . . ?
C01F C023 C02T 104.6(7) . . ?
C02D C023 C01F 115.1(8) . . ?
C02D C023 C02M 105.5(10) . . ?
C02D C023 C02T 110.6(9) . . ?
C02M C023 C01F 111.5(8) . . ?
C02M C023 C02T 109.5(9) . . ?
C01T C30 C27 106.9(9) . . ?
C01T C30 C36 113.9(10) . . ?
C01T C30 C58 109.0(12) . . ?
C15 C30 C01T 112.0(10) . . ?
C15 C30 C57 115.1(12) . . ?
C15 C30 C27 103.8(12) . . ?
C57 C30 C01T 112.2(9) . . ?
C57 C30 C27 105.9(12) . . ?
C56 C30 C01T 108.9(10) . . ?
C56 C30 C36 111.6(15) . . ?
C56 C30 C58 109.1(15) . . ?
C58 C30 C36 104.1(14) . . ?
C01X C17 C16 114.1(10) . . ?
C01X C17 C18 110.7(10) . . ?
C01X C17 C45 112.9(10) . . ?
C18 C17 C16 107.9(11) . . ?
C18 C17 C45 103.4(11) . . ?
C45 C17 C16 107.2(10) . . ?
C55 C54 C10 124.3(9) . . ?
C55 C54 H54 117.9 . . ?
C10 C54 H54 117.9 . . ?
O01A C49 N3 121.4(13) . . ?
O01A C49 H49 119.3 . . ?
N3 C49 H49 119.3 . . ?
C01M C41 C44 112.5(9) . . ?
C01M C41 C42 107.8(9) . . ?
C43 C41 C01M 113.0(9) . . ?
C43 C41 C44 108.0(10) . . ?
C43 C41 C42 104.6(11) . . ?
C42 C41 C44 110.5(10) . . ?
C35 C53 C31 119.0(9) . . ?
C35 C53 H53 120.5 . . ?
C31 C53 H53 120.5 . . ?
C10 C7 C5 117.7(14) . . ?
C10 C7 C4 104.6(12) . . ?
C10 C7 C6 109.3(12) . . ?
C10 C7 C2 110.6(14) . . ?
C10 C7 C3 102.7(14) . . ?
C5 C7 C4 102.2(15) . . ?
C5 C7 C6 111.1(15) . . ?
C6 C7 C4 111.5(15) . . ?
C2 C7 C3 91.1(18) . . ?
C1 C7 C10 116.7(17) . . ?
C1 C7 C2 131(2) . . ?
C1 C7 C3 91.5(19) . . ?
O00M C19 N4 132.3(12) . . ?
O00M C19 H19 113.9 . . ?
N4 C19 H19 113.9 . . ?
C023 C02D H02A 109.5 . . ?
C023 C02D H02B 109.5 . . ?
C023 C02D H02C 109.5 . . ?
H02A C02D H02B 109.5 . . ?
H02A C02D H02C 109.5 . . ?
H02B C02D H02C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C021 C28 C26 110.2(13) . . ?
C021 C28 C14 117.5(14) . . ?
C29 C28 C021 109.7(13) . . ?
C29 C28 C26 109.2(12) . . ?
C29 C28 C20 108.8(17) . . ?
C20 C28 C021 111.9(12) . . ?
C20 C28 C26 107.0(11) . . ?
C12 C28 C021 113.9(13) . . ?
C12 C28 C14 91.1(10) . . ?
C25 C28 C021 111.4(14) . . ?
C25 C28 C14 99.0(17) . . ?
C25 C28 C12 121.6(17) . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O00N C23 N1 138.5(13) . . ?
O00N C23 H23 110.8 . . ?
N1 C23 H23 110.8 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C023 C02M H02D 109.5 . . ?
C023 C02M H02E 109.5 . . ?
C023 C02M H02F 109.5 . . ?
H02D C02M H02E 109.5 . . ?
H02D C02M H02F 109.5 . . ?
H02E C02M H02F 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C15 H15A 109.5 . . ?
C30 C15 H15B 109.5 . . ?
C30 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C57 H57A 109.5 . . ?
C30 C57 H57B 109.5 . . ?
C30 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C023 C02T H02G 109.5 . . ?
C023 C02T H02H 109.5 . . ?
C023 C02T H02I 109.5 . . ?
H02G C02T H02H 109.5 . . ?
H02G C02T H02I 109.5 . . ?
H02H C02T H02I 109.5 . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
N3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C45 H45A 109.5 . . ?
C17 C45 H45B 109.5 . . ?
C17 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C13 H13A 110.5 . . ?
N4 C13 H13B 110.0 . . ?
N4 C13 H13C 107.9 . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C48 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
C48 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C37 C39 107.9(12) . . ?
C61 C37 C31 108.8(13) . . ?
C60 C37 C31 104.2(13) . . ?
C60 C37 C61 110.6(8) . . ?
C59 C37 C31 107.5(13) . . ?
C59 C37 C61 111.6(9) . . ?
C59 C37 C60 113.8(9) . . ?
C38 C37 C31 121.5(15) . . ?
C38 C37 C40 120.5(18) . . ?
C38 C37 C39 103.5(16) . . ?
C40 C37 C31 103.8(14) . . ?
C40 C37 C39 95.8(16) . . ?
C37 C61 H61A 109.5 . . ?
C37 C61 H61B 109.5 . . ?
C37 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C37 C60 H60A 109.5 . . ?
C37 C60 H60B 109.5 . . ?
C37 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C37 C59 H59A 109.5 . . ?
C37 C59 H59B 109.5 . . ?
C37 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C28 C20 H20A 109.5 . . ?
C28 C20 H20B 109.5 . . ?
C28 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C14 H14A 109.5 . . ?
C28 C14 H14B 109.5 . . ?
C28 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C12 H12A 118.0 . . ?
C28 C12 H12B 118.7 . . ?
C28 C12 H12C 89.5 . . ?
H12A C12 H12B 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C25 H25A 120.1 . . ?
C28 C25 H25B 112.6 . . ?
C28 C25 H25C 94.4 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C56 H56A 109.5 . . ?
C30 C56 H56B 109.5 . . ?
C30 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C30 C58 H58A 109.5 . . ?
C30 C58 H58B 109.5 . . ?
C30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C2 H2A 101.6 . . ?
C7 C2 H2B 132.3 . . ?
C7 C2 H2C 92.4 . . ?
H2A C2 H2B 109.4 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.4 . . ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C3 H3A 118.6 . . ?
C7 C3 H3B 106.2 . . ?
C7 C3 H3C 103.2 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Ag2 S006 C00T C00X -17.4(6) . . . . ?
Ag2 S006 C00T C015 161.9(6) . . . . ?
Ag2 S006 C01L C00Y 26.1(7) . . . . ?
Ag2 S006 C01L C01D -156.5(6) . . . . ?
Ag2 S00A C010 C018 -27.6(6) . . . . ?
Ag2 S00A C010 C01Q 148.0(6) . . . . ?
Ag2 S00A C01C C00W 10.5(8) . . . . ?
Ag2 S00A C01C C01V -167.9(6) . . . . ?
Ag1 S005 C11 C8 20.5(6) . . . . ?
Ag1 S005 C11 C9 -157.3(6) . . . . ?
Ag1 S005 C01B C00Y -25.7(6) . . . . ?
Ag1 S005 C01B C01J 151.7(6) . . . . ?
Ag1 S007 C00Q C00Z -150.1(5) . . . . ?
Ag1 S007 C00Q C018 25.8(6) . . . . ?
Ag1 S007 C00V C00S -18.5(7) . . . . ?
Ag1 S007 C00V C01H 158.1(6) . . . . ?
Ti1 O00D C00X C00T -95.7(8) . . . . ?
Ti1 O00D C00X C013 86.0(8) . . . . ?
Ti1 O00E C00Y C01B -88.8(8) . . . . ?
Ti1 O00E C00Y C01L 92.0(8) . . . . ?
Ti1 O00G C8 C11 93.7(8) . . . . ?
Ti1 O00G C8 C55 -86.1(8) . . . . ?
Ti1 O00K C34 C35 88.4(9) . . . . ?
Ti1 O00K C34 C33 -91.1(9) . . . . ?
Ti1 O00N C23 N1 -176.7(8) . . . . ?
Ti2 O00H C00S C00V -92.8(7) . . . . ?
Ti2 O00H C00S C011 88.1(8) . . . . ?
Ti2 O00I C012 C01E -90.8(9) . . . . ?
Ti2 O00I C012 C01N 87.5(10) . . . . ?
Ti2 O00J C018 C00Q 86.5(9) . . . . ?
Ti2 O00J C018 C010 -87.7(9) . . . . ?
Ti2 O00L C00W C017 -86.3(9) . . . . ?
Ti2 O00L C00W C01C 94.0(8) . . . . ?
Ti2 O00M C19 N4 178.0(6) . . . . ?
S005 C11 C9 C10 177.2(7) . . . . ?
S005 C01B C01J C01F -177.3(6) . . . . ?
S006 C00T C00X O00D -4.3(10) . . . . ?
S006 C00T C00X C013 174.1(6) . . . . ?
S006 C00T C015 C01S -176.0(6) . . . . ?
S007 C00Q C00Z C021 178.1(7) . . . . ?
S007 C00Q C018 O00J 4.5(9) . . . . ?
S007 C00Q C018 C010 179.1(5) . . . . ?
S007 C00V C01H C01M -179.8(7) . . . . ?
S008 C011 C019 C01M 176.9(7) . . . . ?
S009 C017 C01I C01X -174.0(7) . . . . ?
S009 C01N C01R C01T 177.9(6) . . . . ?
S00A C010 C018 O00J -3.7(10) . . . . ?
S00A C010 C018 C00Q -178.5(5) . . . . ?
S00A C010 C01Q C021 179.9(7) . . . . ?
S00A C01C C01V C01X 177.4(7) . . . . ?
S00B C013 C01G C01S 176.9(7) . . . . ?
S00B C33 C32 C31 -177.1(8) . . . . ?
S00C C55 C54 C10 -176.8(8) . . . . ?
S00C C35 C53 C31 178.1(7) . . . . ?
O00D Ti1 O00F Ti2 -86.8(8) . . . . ?
O00D Ti1 O00K C34 85.6(7) . . . . ?
O00D C00X C013 S00B 5.7(11) . . . . ?
O00D C00X C013 C01G -178.5(8) . . . . ?
O00E Ti1 O00F Ti2 0.0(8) . . . . ?
O00E Ti1 O00K C34 2.8(15) . . . . ?
O00E C00Y C01B S005 -3.8(10) . . . . ?
O00E C00Y C01B C01J 179.0(7) . . . . ?
O00E C00Y C01L S006 -0.5(10) . . . . ?
O00E C00Y C01L C01D -177.8(7) . . . . ?
O00F Ti1 O00K C34 179.7(7) . . . . ?
O00F Ti2 O00I C012 -179.4(7) . . . . ?
O00G Ti1 O00F Ti2 87.7(8) . . . . ?
O00G Ti1 O00K C34 -83.9(7) . . . . ?
O00G C8 C11 S005 6.1(9) . . . . ?
O00G C8 C11 C9 -176.1(7) . . . . ?
O00G C8 C55 S00C -6.1(10) . . . . ?
O00G C8 C55 C54 175.9(8) . . . . ?
O00H Ti2 O00F Ti1 -84.5(8) . . . . ?
O00H Ti2 O00I C012 85.3(7) . . . . ?
O00H C00S C00V S007 -6.9(10) . . . . ?
O00H C00S C00V C01H 176.5(7) . . . . ?
O00H C00S C011 S008 6.9(10) . . . . ?
O00H C00S C011 C019 -174.1(7) . . . . ?
O00I Ti2 O00F Ti1 -176.7(8) . . . . ?
O00I C012 C01E S008 -1.7(10) . . . . ?
O00I C012 C01E C016 179.8(7) . . . . ?
O00I C012 C01N S009 3.1(11) . . . . ?
O00I C012 C01N C01R -178.8(7) . . . . ?
O00J Ti2 O00F Ti1 3.1(8) . . . . ?
O00J Ti2 O00I C012 1.9(14) . . . . ?
O00K Ti1 O00F Ti2 -179.4(8) . . . . ?
O00K C34 C35 S00C 4.9(11) . . . . ?
O00K C34 C35 C53 180.0(8) . . . . ?
O00K C34 C33 S00B -2.8(10) . . . . ?
O00K C34 C33 C32 177.4(7) . . . . ?
O00L Ti2 O00F Ti1 90.4(8) . . . . ?
O00L Ti2 O00I C012 -84.7(7) . . . . ?
O00L C00W C017 S009 -7.7(11) . . . . ?
O00L C00W C017 C01I 173.2(7) . . . . ?
O00L C00W C01C S00A 6.6(12) . . . . ?
O00L C00W C01C C01V -175.1(8) . . . . ?
O00M Ti2 O00I C012 0.1(7) . . . . ?
O00N Ti1 O00K C34 1.0(7) . . . . ?
C8 C11 C9 C10 -0.7(13) . . . . ?
C8 C55 C54 C10 1.3(14) . . . . ?
C11 S005 C01B C00Y 85.3(6) . . . . ?
C11 S005 C01B C01J -97.4(6) . . . . ?
C11 C8 C55 S00C 174.1(5) . . . . ?
C11 C8 C55 C54 -3.9(11) . . . . ?
C11 C9 C10 C54 -2.1(14) . . . . ?
C11 C9 C10 C7 178.8(10) . . . . ?
C00Q S007 C00V C00S 92.9(7) . . . . ?
C00Q S007 C00V C01H -90.5(7) . . . . ?
C00Q C00Z C021 C01Q -0.2(13) . . . . ?
C00Q C00Z C021 C28 179.7(8) . . . . ?
C00S C00V C01H C01M -3.1(13) . . . . ?
C00S C011 C019 C01M -2.1(13) . . . . ?
C00T S006 C01L C00Y -81.8(7) . . . . ?
C00T S006 C01L C01D 95.5(7) . . . . ?
C00T C00X C013 S00B -172.7(6) . . . . ?
C00T C00X C013 C01G 3.1(12) . . . . ?
C00T C015 C01S C01G 0.7(13) . . . . ?
C00T C015 C01S C48 -179.5(9) . . . . ?
C00V S007 C00Q C00Z 101.7(6) . . . . ?
C00V S007 C00Q C018 -82.3(6) . . . . ?
C00V C00S C011 S008 -172.2(6) . . . . ?
C00V C00S C011 C019 6.8(11) . . . . ?
C00V C01H C01M C019 7.8(13) . . . . ?
C00V C01H C01M C41 -177.8(9) . . . . ?
C00W C017 C01I C01X 5.1(13) . . . . ?
C00W C01C C01V C01X -1.0(14) . . . . ?
C00X C00T C015 C01S 3.3(12) . . . . ?
C00X C013 C01G C01S 0.9(14) . . . . ?
C00Y C01B C01J C01F 0.0(12) . . . . ?
C00Z C00Q C018 O00J -179.8(7) . . . . ?
C00Z C00Q C018 C010 -5.2(10) . . . . ?
C00Z C021 C28 C26 126.6(13) . . . . ?
C00Z C021 C28 C29 -113.2(15) . . . . ?
C00Z C021 C28 C20 7.7(16) . . . . ?
C00Z C021 C28 C14 -168.6(14) . . . . ?
C00Z C021 C28 C12 -63.9(16) . . . . ?
C00Z C021 C28 C25 78.2(18) . . . . ?
C010 S00A C01C C00W -92.8(8) . . . . ?
C010 S00A C01C C01V 88.8(8) . . . . ?
C010 C01Q C021 C00Z 1.3(13) . . . . ?
C010 C01Q C021 C28 -178.6(8) . . . . ?
C011 S008 C01E C012 82.5(7) . . . . ?
C011 S008 C01E C016 -99.1(7) . . . . ?
C011 C00S C00V S007 172.2(6) . . . . ?
C011 C00S C00V C01H -4.4(11) . . . . ?
C011 C019 C01M C01H -5.1(14) . . . . ?
C011 C019 C01M C41 -179.4(9) . . . . ?
C012 C01N C01R C01T -0.2(12) . . . . ?
C013 S00B C33 C34 83.0(7) . . . . ?
C013 S00B C33 C32 -97.1(8) . . . . ?
C013 C01G C01S C015 -2.9(14) . . . . ?
C013 C01G C01S C48 177.3(9) . . . . ?
C9 C10 C54 C55 1.8(15) . . . . ?
C9 C10 C7 C5 -3(2) . . . . ?
C9 C10 C7 C4 -115.5(14) . . . . ?
C9 C10 C7 C6 125.1(13) . . . . ?
C9 C10 C7 C2 -154.5(17) . . . . ?
C9 C10 C7 C1 40(2) . . . . ?
C9 C10 C7 C3 -58.3(17) . . . . ?
C015 C00T C00X O00D 176.5(7) . . . . ?
C015 C00T C00X C013 -5.2(11) . . . . ?
C015 C01S C48 C52 58.8(13) . . . . ?
C015 C01S C48 C47 -51.2(14) . . . . ?
C015 C01S C48 C46 172.8(11) . . . . ?
C016 C01T C30 C15 -130.4(12) . . . . ?
C016 C01T C30 C57 0.8(16) . . . . ?
C016 C01T C30 C27 116.5(13) . . . . ?
C016 C01T C30 C36 -168.7(14) . . . . ?
C016 C01T C30 C56 -43.3(17) . . . . ?
C016 C01T C30 C58 75.5(16) . . . . ?
C017 S009 C01N C012 -81.8(7) . . . . ?
C017 S009 C01N C01R 100.1(7) . . . . ?
C017 C00W C01C S00A -173.1(6) . . . . ?
C017 C00W C01C C01V 5.2(13) . . . . ?
C017 C01I C01X C01V -0.9(13) . . . . ?
C017 C01I C01X C17 179.4(9) . . . . ?
C018 C00Q C00Z C021 2.4(13) . . . . ?
C018 C010 C01Q C021 -4.5(12) . . . . ?
C019 C01M C41 C43 -22.2(15) . . . . ?
C019 C01M C41 C44 -144.9(10) . . . . ?
C019 C01M C41 C42 93.0(12) . . . . ?
C01B S005 C11 C8 -89.0(6) . . . . ?
C01B S005 C11 C9 93.1(7) . . . . ?
C01B C00Y C01L S006 -179.7(6) . . . . ?
C01B C00Y C01L C01D 3.0(11) . . . . ?
C01C S00A C010 C018 82.3(7) . . . . ?
C01C S00A C010 C01Q -102.1(7) . . . . ?
C01C C00W C017 S009 172.0(6) . . . . ?
C01C C00W C017 C01I -7.1(12) . . . . ?
C01C C01V C01X C01I -1.3(13) . . . . ?
C01C C01V C01X C17 178.4(9) . . . . ?
C01D C01F C01J C01B 0.6(12) . . . . ?
C01D C01F C023 C02D -151.4(10) . . . . ?
C01D C01F C023 C02M -31.3(14) . . . . ?
C01D C01F C023 C02T 87.0(11) . . . . ?
C01E S008 C011 C00S -95.5(7) . . . . ?
C01E S008 C011 C019 85.5(7) . . . . ?
C01E C012 C01N S009 -178.5(6) . . . . ?
C01E C012 C01N C01R -0.4(11) . . . . ?
C01E C016 C01T C01R 1.3(12) . . . . ?
C01E C016 C01T C30 -177.6(8) . . . . ?
C01F C01D C01L S006 -179.9(7) . . . . ?
C01F C01D C01L C00Y -2.6(13) . . . . ?
C01G C01S C48 C52 -121.4(11) . . . . ?
C01G C01S C48 C47 128.6(11) . . . . ?
C01G C01S C48 C46 -7.4(16) . . . . ?
C01H C01M C41 C43 163.7(10) . . . . ?
C01H C01M C41 C44 41.0(14) . . . . ?
C01H C01M C41 C42 -81.2(13) . . . . ?
C01I C01X C17 C16 150.2(10) . . . . ?
C01I C01X C17 C18 -87.9(13) . . . . ?
C01I C01X C17 C45 27.4(15) . . . . ?
C01J C01F C023 C02D 29.2(13) . . . . ?
C01J C01F C023 C02M 149.3(10) . . . . ?
C01J C01F C023 C02T -92.4(10) . . . . ?
C34 C35 C53 C31 2.9(14) . . . . ?
C34 C33 C32 C31 2.8(14) . . . . ?
C01L S006 C00T C00X 89.5(6) . . . . ?
C01L S006 C00T C015 -91.2(7) . . . . ?
C01L C00Y C01B S005 175.4(6) . . . . ?
C01L C00Y C01B C01J -1.8(11) . . . . ?
C01L C01D C01F C01J 0.7(13) . . . . ?
C01L C01D C01F C023 -178.8(8) . . . . ?
C01N S009 C017 C00W 95.1(7) . . . . ?
C01N S009 C017 C01I -85.8(7) . . . . ?
C01N C012 C01E S008 179.8(6) . . . . ?
C01N C012 C01E C016 1.4(11) . . . . ?
C01N C01R C01T C016 -0.2(12) . . . . ?
C01N C01R C01T C30 178.8(8) . . . . ?
C55 S00C C35 C34 -85.7(7) . . . . ?
C55 S00C C35 C53 98.8(7) . . . . ?
C55 C8 C11 S005 -174.1(5) . . . . ?
C55 C8 C11 C9 3.7(11) . . . . ?
C01Q C010 C018 O00J -179.3(7) . . . . ?
C01Q C010 C018 C00Q 6.0(10) . . . . ?
C01Q C021 C28 C26 -53.6(15) . . . . ?
C01Q C021 C28 C29 66.6(17) . . . . ?
C01Q C021 C28 C20 -172.5(12) . . . . ?
C01Q C021 C28 C14 11.2(18) . . . . ?
C01Q C021 C28 C12 115.9(15) . . . . ?
C01Q C021 C28 C25 -102.0(17) . . . . ?
C01R C01T C30 C15 50.7(14) . . . . ?
C01R C01T C30 C57 -178.1(12) . . . . ?
C01R C01T C30 C27 -62.4(14) . . . . ?
C01R C01T C30 C36 12.5(17) . . . . ?
C01R C01T C30 C56 137.8(15) . . . . ?
C01R C01T C30 C58 -103.3(15) . . . . ?
C01T C016 C01E S008 179.7(7) . . . . ?
C01T C016 C01E C012 -1.9(12) . . . . ?
C35 S00C C55 C8 89.4(7) . . . . ?
C35 S00C C55 C54 -92.6(8) . . . . ?
C35 C34 C33 S00B 177.8(6) . . . . ?
C35 C34 C33 C32 -2.1(11) . . . . ?
C01V C01X C17 C16 -29.4(15) . . . . ?
C01V C01X C17 C18 92.5(13) . . . . ?
C01V C01X C17 C45 -152.2(10) . . . . ?
C33 S00B C013 C00X -92.1(8) . . . . ?
C33 S00B C013 C01G 92.1(8) . . . . ?
C33 C34 C35 S00C -175.6(5) . . . . ?
C33 C34 C35 C53 -0.6(12) . . . . ?
C32 C31 C53 C35 -2.2(14) . . . . ?
C32 C31 C37 C61 -18.1(15) . . . . ?
C32 C31 C37 C60 -136.1(13) . . . . ?
C32 C31 C37 C59 102.8(14) . . . . ?
C32 C31 C37 C38 -63(2) . . . . ?
C32 C31 C37 C40 157.1(15) . . . . ?
C32 C31 C37 C39 56.1(17) . . . . ?
C023 C01F C01J C01B -179.9(8) . . . . ?
C54 C10 C7 C5 178.1(15) . . . . ?
C54 C10 C7 C4 65.5(16) . . . . ?
C54 C10 C7 C6 -54.0(16) . . . . ?
C54 C10 C7 C2 26(2) . . . . ?
C54 C10 C7 C1 -139(2) . . . . ?
C54 C10 C7 C3 122.6(15) . . . . ?
C53 C31 C32 C33 -0.6(16) . . . . ?
C53 C31 C37 C61 160.6(13) . . . . ?
C53 C31 C37 C60 42.7(15) . . . . ?
C53 C31 C37 C59 -78.4(15) . . . . ?
C53 C31 C37 C38 115.7(19) . . . . ?
C53 C31 C37 C40 -24.2(18) . . . . ?
C53 C31 C37 C39 -125.1(15) . . . . ?
C7 C10 C54 C55 -179.0(10) . . . . ?
C50 N3 C49 O01A 3(2) . . . . ?
C21 N4 C19 O00M 9.8(18) . . . . ?
C51 N3 C49 O01A 174.9(12) . . . . ?
C13 N4 C19 O00M 179.0(11) . . . . ?
C22 N1 C23 O00N -172.1(13) . . . . ?
C24 N1 C23 O00N 1(2) . . . . ?
C37 C31 C32 C33 178.3(9) . . . . ?
C37 C31 C53 C35 179.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.807 -0.975 0.916 5033.2 763.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_Ti8Ag8
_database_code_depnum_ccdc_archive 'CCDC 2262777'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti8Ag8              
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C441 H508 Ag16 N26 Na2 O109 S32 Ti16'
_chemical_formula_weight         11480.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Ag Ag 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   22.2730(15)
_cell_length_b                   44.470(3)
_cell_length_c                   38.489(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     38123(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      48.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_F_000             11692
_exptl_transmission_factor_min   0.756
_exptl_transmission_factor_max   0.856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.827
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            392236
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         48.408
_diffrn_reflns_theta_full        48.408
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             55921
_reflns_number_gt                49717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'SAINT V8.40C (?, 2016)'
_computing_data_reduction        'SAINT V8.40C (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+220.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00101(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.500(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         55921
_refine_ls_number_parameters     4126
_refine_ls_number_restraints     11107
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.500000 0.84799(4) 0.44631(9) 0.0510(4) Uani 1 2 d S T P . .
Ag2 Ag 0.500000 0.83146(4) 0.56907(9) 0.0508(4) Uani 1 2 d S T P . .
Ag3 Ag 0.500000 0.91423(4) 0.59732(9) 0.0485(4) Uani 1 2 d S T P . .
Ag4 Ag 0.500000 0.93434(4) 0.44897(9) 0.0487(4) Uani 1 2 d S T P . .
Ag5 Ag 0.34514(5) 0.99133(3) 0.41179(9) 0.0524(3) Uani 1 1 d . . . . .
Ag6 Ag 0.34375(5) 0.95948(3) 0.65215(9) 0.0542(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.8591(3) 0.5112(3) 0.043(3) Uani 1 2 d S TU P . .
O2 O 0.500000 0.9136(3) 0.5214(3) 0.040(3) Uani 1 2 d S TU P . .
O3 O 0.500000 1.1774(8) 0.5593(9) 0.166(12) Uani 1 2 d S T P . .
Ti1 Ti 0.43658(11) 0.88632(6) 0.51589(10) 0.0425(6) Uani 1 1 d . U . . .
Ti2 Ti 0.500000 0.98161(10) 0.38349(12) 0.0431(8) Uani 1 2 d S TU P C .
Ti3 Ti 0.500000 0.94442(10) 0.67545(12) 0.0443(9) Uani 1 2 d S TU P . .
Ti4 Ti 0.35574(19) 1.13832(9) 0.41476(14) 0.0793(10) Uani 1 1 d . U . . .
Ti5 Ti 0.35541(18) 1.10253(9) 0.69620(12) 0.0748(9) Uani 1 1 d . U . . .
Na2 Na 0.500000 1.1264(3) 0.5560(2) 0.085(3) Uani 1 2 d S T P . .
Na1_14 Na 0.332347 0.372963 0.290391 0.145(9) Uani 0.5 1 d . . P A -1
Ag1_14 Ag 0.33917(15) 0.65217(8) 0.39881(12) 0.0832(9) Uani 0.5 1 d . . P A -1
Ag2_14 Ag 0.33785(15) 0.56594(8) 0.39616(12) 0.0856(9) Uani 0.5 1 d . . P A -1
Ag3_14 Ag 0.33670(16) 0.58565(8) 0.24741(12) 0.0872(9) Uani 0.5 1 d . . P A -1
Ag4_14 Ag 0.33854(15) 0.66875(7) 0.27572(12) 0.0841(9) Uani 0.5 1 d . . P A -1
Ag5_14 Ag 0.17958(17) 0.54110(7) 0.19308(11) 0.0879(9) Uani 0.5 1 d . . P A -1
Ag6_14 Ag 0.18113(18) 0.50884(7) 0.43338(12) 0.0874(9) Uani 0.5 1 d . . P A -1
Ag7_14 Ag 0.4995(4) 0.53945(6) 0.19335(11) 0.1034(11) Uani 0.5 1 d . . P A -1
Ag8_14 Ag 0.4991(4) 0.50897(5) 0.43403(11) 0.1027(12) Uani 0.5 1 d . . P A -1
O6_14 O 0.3377(13) 0.5872(6) 0.3247(7) 0.079(5) Uani 0.5 1 d . U P A -1
O11_14 O 0.3338(15) 0.5110(7) 0.4115(4) 0.103(6) Uani 0.5 1 d D U P A -1
O5_14 O 0.3410(11) 0.6421(5) 0.3345(6) 0.067(4) Uani 0.5 1 d . U P A -1
O1_14 O 0.3372(13) 0.5326(7) 0.5177(8) 0.089(9) Uani 0.5 1 d . . P A -1
O3_14 O 0.3450(11) 0.5726(6) 0.1216(4) 0.116(10) Uani 0.5 1 d D U P A -1
Ti1_14 Ti 0.2736(3) 0.61399(15) 0.32905(18) 0.0723(17) Uani 0.5 1 d . U P A -1
Ti2_14 Ti 0.4009(3) 0.61394(15) 0.32820(18) 0.0710(16) Uani 0.5 1 d . U P A -1
Ti3_14 Ti 0.3377(4) 0.5560(2) 0.1697(2) 0.088(2) Uani 0.5 1 d D U P A -1
Ti4_14 Ti 0.3365(4) 0.51875(19) 0.4621(2) 0.085(2) Uani 0.5 1 d D U P A -1
Ti5_14 Ti 0.1873(6) 0.3978(2) 0.1502(3) 0.121(3) Uani 0.5 1 d . U P A -1
Ti6_14 Ti 0.4801(5) 0.3968(2) 0.1494(3) 0.121(4) Uani 0.5 1 d . U P A -1
Ti7_14 Ti 0.4795(4) 0.36143(19) 0.4289(3) 0.115(4) Uani 0.5 1 d D U P A -1
Ti8_14 Ti 0.1929(6) 0.3605(2) 0.4311(3) 0.131(4) Uani 0.5 1 d . U P A -1
S1_1 S 0.39142(17) 0.81356(9) 0.57567(13) 0.0553(9) Uani 1 1 d D U . . .
C1_1 C 0.3698(5) 0.80347(18) 0.53303(19) 0.059(3) Uani 1 1 d DG U . . .
C2_1 C 0.3616(5) 0.77288(16) 0.5273(2) 0.079(4) Uani 1 1 d DG U . . .
H2_1 H 0.358875 0.759479 0.546492 0.094 Uiso 1 1 calc R U . . .
C3_1 C 0.3574(4) 0.76189(13) 0.4936(3) 0.090(4) Uani 1 1 d DG U . . .
C4_1 C 0.3614(5) 0.78150(19) 0.4656(2) 0.076(4) Uani 1 1 d DG U . . .
H4_1 H 0.358573 0.773989 0.442532 0.091 Uiso 1 1 calc R U . . .
C5_1 C 0.3696(5) 0.81209(18) 0.4713(2) 0.058(3) Uani 1 1 d DG U . . .
C6_1 C 0.3738(3) 0.82308(13) 0.5050(2) 0.051(3) Uani 1 1 d DG U . . .
C7_1 C 0.3482(7) 0.7285(2) 0.4868(4) 0.125(6) Uani 1 1 d D U . . .
C8_1 C 0.3467(13) 0.7102(4) 0.5209(5) 0.151(9) Uani 1 1 d D U . . .
H8A_1 H 0.340723 0.688829 0.515455 0.226 Uiso 1 1 calc R U . . .
H8B_1 H 0.384871 0.712701 0.533213 0.226 Uiso 1 1 calc R U . . .
H8C_1 H 0.313721 0.717300 0.535520 0.226 Uiso 1 1 calc R U . . .
C9_1 C 0.3977(12) 0.7153(5) 0.4634(7) 0.185(11) Uani 1 1 d D U . . .
H9A_1 H 0.390059 0.693874 0.459598 0.278 Uiso 1 1 calc R U . . .
H9B_1 H 0.397644 0.725823 0.440973 0.278 Uiso 1 1 calc R U . . .
H9C_1 H 0.436772 0.717923 0.474630 0.278 Uiso 1 1 calc R U . . .
C10_1 C 0.2871(11) 0.7236(6) 0.4683(9) 0.151(12) Uani 0.5 1 d D U P . .
H10A_1 H 0.281273 0.702077 0.463946 0.227 Uiso 0.5 1 calc R U P . .
H10B_1 H 0.254647 0.731067 0.483169 0.227 Uiso 0.5 1 calc R U P . .
H10C_1 H 0.286858 0.734507 0.446215 0.227 Uiso 0.5 1 calc R U P . .
C11_1 C 0.3743(3) 0.89372(17) 0.4484(2) 0.046(2) Uani 1 1 d DG U . . .
C12_1 C 0.3482(3) 0.86762(14) 0.4355(2) 0.049(3) Uani 1 1 d DG U . . .
C13_1 C 0.2918(4) 0.86876(15) 0.4201(3) 0.058(3) Uani 1 1 d DG U . . .
H13_1 H 0.273965 0.850925 0.411275 0.069 Uiso 1 1 calc R U . . .
C14_1 C 0.2615(3) 0.89600(19) 0.4176(3) 0.060(3) Uani 1 1 d DG U . . .
C15_1 C 0.2876(3) 0.92211(15) 0.4305(3) 0.055(3) Uani 1 1 d DG U . . .
H15_1 H 0.266921 0.940724 0.428803 0.066 Uiso 1 1 calc R U . . .
C16_1 C 0.3440(3) 0.92096(14) 0.4459(2) 0.046(3) Uani 1 1 d DG U . . .
C17_1 C 0.2005(4) 0.8966(3) 0.4001(3) 0.075(4) Uani 1 1 d D U . . .
C18_1 C 0.1555(7) 0.8838(5) 0.4256(5) 0.109(7) Uani 1 1 d D U . . .
H18A_1 H 0.115432 0.883805 0.415107 0.163 Uiso 1 1 calc R U . . .
H18B_1 H 0.166875 0.863087 0.431525 0.163 Uiso 1 1 calc R U . . .
H18C_1 H 0.155123 0.896055 0.446745 0.163 Uiso 1 1 calc R U . . .
C19_1 C 0.1974(10) 0.8777(4) 0.3671(4) 0.111(7) Uani 1 1 d D U . . .
H19A_1 H 0.226128 0.885527 0.350034 0.167 Uiso 1 1 calc R U . . .
H19B_1 H 0.207409 0.856790 0.372595 0.167 Uiso 1 1 calc R U . . .
H19C_1 H 0.156758 0.878682 0.357433 0.167 Uiso 1 1 calc R U . . .
C20_1 C 0.1796(9) 0.9280(3) 0.3901(6) 0.111(7) Uani 1 1 d D U . . .
H20A_1 H 0.208045 0.936867 0.373594 0.167 Uiso 1 1 calc R U . . .
H20B_1 H 0.139763 0.926873 0.379437 0.167 Uiso 1 1 calc R U . . .
H20C_1 H 0.177596 0.940645 0.411001 0.167 Uiso 1 1 calc R U . . .
C21_1 C 0.3612(4) 0.94619(12) 0.52709(19) 0.042(2) Uani 1 1 d DG U . . .
C22_1 C 0.3528(4) 0.95700(15) 0.56063(17) 0.045(3) Uani 1 1 d DG U . . .
C23_1 C 0.3394(4) 0.98718(17) 0.56596(17) 0.051(3) Uani 1 1 d DG U . . .
H23_1 H 0.333651 0.994574 0.588880 0.061 Uiso 1 1 calc R U . . .
C24_1 C 0.3344(4) 1.00655(13) 0.5378(2) 0.052(3) Uani 1 1 d DG U . . .
C25_1 C 0.3429(4) 0.99574(15) 0.50423(19) 0.052(3) Uani 1 1 d DG U . . .
H25_1 H 0.339469 1.008983 0.484957 0.062 Uiso 1 1 calc R U . . .
C26_1 C 0.3562(4) 0.96556(16) 0.49889(16) 0.041(2) Uani 1 1 d DG U . . .
C27_1 C 0.3196(5) 1.03939(19) 0.5452(3) 0.069(3) Uani 1 1 d D U . . .
C28_1 C 0.3323(10) 1.0596(4) 0.5139(4) 0.101(6) Uani 1 1 d D U . . .
H28A_1 H 0.322132 1.080479 0.519777 0.151 Uiso 1 1 calc R U . . .
H28B_1 H 0.374892 1.058361 0.507796 0.151 Uiso 1 1 calc R U . . .
H28C_1 H 0.307859 1.053069 0.494133 0.151 Uiso 1 1 calc R U . . .
C29_1 C 0.2529(7) 1.0429(4) 0.5542(6) 0.111(7) Uani 1 1 d D U . . .
H29A_1 H 0.244118 1.064154 0.558848 0.166 Uiso 1 1 calc R U . . .
H29B_1 H 0.228379 1.036006 0.534597 0.166 Uiso 1 1 calc R U . . .
H29C_1 H 0.243510 1.030929 0.574818 0.166 Uiso 1 1 calc R U . . .
C30_1 C 0.3554(8) 1.0517(4) 0.5761(4) 0.080(5) Uani 1 1 d D U . . .
H30A_1 H 0.344648 1.072816 0.579987 0.120 Uiso 1 1 calc R U . . .
H30B_1 H 0.346070 1.039957 0.596923 0.120 Uiso 1 1 calc R U . . .
H30C_1 H 0.398487 1.050261 0.571097 0.120 Uiso 1 1 calc R U . . .
C31_1 C 0.3744(3) 0.87489(17) 0.5836(2) 0.045(2) Uani 1 1 d DG U . . .
C32_1 C 0.3425(3) 0.89989(14) 0.5950(2) 0.046(3) Uani 1 1 d DG U . . .
C33_1 C 0.2855(3) 0.89639(15) 0.6091(2) 0.050(3) Uani 1 1 d DG U . . .
H33_1 H 0.263696 0.913473 0.616875 0.060 Uiso 1 1 calc R U . . .
C34_1 C 0.2603(3) 0.86788(18) 0.6117(3) 0.055(3) Uani 1 1 d DG U . . .
C35_1 C 0.2921(4) 0.84289(14) 0.6003(3) 0.056(3) Uani 1 1 d DG U . . .
H35_1 H 0.274889 0.823405 0.602131 0.067 Uiso 1 1 calc R U . . .
C36_1 C 0.3492(3) 0.84639(14) 0.5862(2) 0.050(3) Uani 1 1 d DG U . . .
C37_1 C 0.1984(4) 0.8632(3) 0.6263(3) 0.076(4) Uani 1 1 d D U . . .
C38_1 C 0.1529(7) 0.8871(4) 0.6129(6) 0.111(7) Uani 1 1 d D U . . .
H38A_1 H 0.113262 0.883206 0.623028 0.167 Uiso 1 1 calc R U . . .
H38B_1 H 0.166470 0.907213 0.619651 0.167 Uiso 1 1 calc R U . . .
H38C_1 H 0.150231 0.885882 0.587509 0.167 Uiso 1 1 calc R U . . .
C39_1 C 0.2012(9) 0.8673(5) 0.6666(4) 0.104(6) Uani 1 1 d D U . . .
H39A_1 H 0.161101 0.864317 0.676510 0.156 Uiso 1 1 calc R U . . .
H39B_1 H 0.228973 0.852509 0.676504 0.156 Uiso 1 1 calc R U . . .
H39C_1 H 0.215298 0.887629 0.672075 0.156 Uiso 1 1 calc R U . . .
C40_1 C 0.1692(9) 0.8318(4) 0.6202(6) 0.115(7) Uani 1 1 d D U . . .
H40A_1 H 0.129219 0.831370 0.630749 0.173 Uiso 1 1 calc R U . . .
H40B_1 H 0.165744 0.828119 0.595140 0.173 Uiso 1 1 calc R U . . .
H40C_1 H 0.194384 0.816211 0.630704 0.173 Uiso 1 1 calc R U . . .
O1_1 O 0.3803(4) 0.85230(18) 0.5098(2) 0.050(2) Uani 1 1 d D U . . .
O2_1 O 0.4289(3) 0.89291(18) 0.4642(2) 0.041(2) Uani 1 1 d D U . . .
O3_1 O 0.3744(3) 0.91620(17) 0.5211(2) 0.0392(18) Uani 1 1 d D U . . .
O4_1 O 0.4279(4) 0.87866(19) 0.5666(2) 0.046(2) Uani 1 1 d D U . . .
S2_1 S 0.38974(18) 0.83330(9) 0.43339(12) 0.0540(9) Uani 1 1 d D U . . .
S3_1 S 0.38005(15) 0.95503(8) 0.45662(11) 0.0446(8) Uani 1 1 d D U . . .
S4_1 S 0.37799(15) 0.93542(8) 0.59668(11) 0.0441(8) Uani 1 1 d D U . . .
O1_2 O 0.4376(4) 0.9152(2) 0.6609(2) 0.043(2) Uani 1 1 d . U . . .
O2_2 O 0.4370(4) 0.9679(2) 0.6972(2) 0.046(2) Uani 1 1 d . U . . .
C1_2 C 0.4148(4) 0.88997(18) 0.6757(2) 0.047(3) Uani 1 1 d G U . . .
C2_2 C 0.4387(4) 0.8620(2) 0.6673(2) 0.051(3) Uani 1 1 d G U . . .
C3_2 C 0.4150(5) 0.83613(18) 0.6823(3) 0.063(4) Uani 1 1 d G U . . .
H3_2 H 0.431323 0.817018 0.676571 0.076 Uiso 1 1 calc R U . . .
C4_2 C 0.3676(5) 0.8382(2) 0.7056(3) 0.067(3) Uani 1 1 d G U . . .
C5_2 C 0.3438(4) 0.8662(2) 0.7140(3) 0.061(3) Uani 1 1 d G U . . .
H5_2 H 0.311320 0.867610 0.729950 0.073 Uiso 1 1 calc R U . . .
C6_2 C 0.3674(4) 0.89206(19) 0.6991(2) 0.054(3) Uani 1 1 d G U . . .
C7_2 C 0.3407(7) 0.8078(4) 0.7212(4) 0.090(5) Uani 1 1 d D U . . .
C8_2 C 0.3184(11) 0.7869(5) 0.6922(5) 0.122(8) Uani 1 1 d D U . . .
H8A_2 H 0.286535 0.796975 0.679034 0.183 Uiso 1 1 calc R U . . .
H8B_2 H 0.351827 0.782107 0.676555 0.183 Uiso 1 1 calc R U . . .
H8C_2 H 0.302713 0.768326 0.702391 0.183 Uiso 1 1 calc R U . . .
C9_2 C 0.3906(8) 0.7920(5) 0.7417(6) 0.117(8) Uani 1 1 d D U . . .
H9A_2 H 0.404831 0.805307 0.760275 0.176 Uiso 1 1 calc R U . . .
H9B_2 H 0.374804 0.773425 0.751914 0.176 Uiso 1 1 calc R U . . .
H9C_2 H 0.423918 0.787206 0.726078 0.176 Uiso 1 1 calc R U . . .
C10_2 C 0.2874(8) 0.8140(5) 0.7461(5) 0.110(7) Uani 1 1 d D U . . .
H10A_2 H 0.255154 0.824082 0.733345 0.164 Uiso 1 1 calc R U . . .
H10B_2 H 0.272537 0.794874 0.755453 0.164 Uiso 1 1 calc R U . . .
H10C_2 H 0.300899 0.826833 0.765249 0.164 Uiso 1 1 calc R U . . .
C11_2 C 0.4141(4) 0.9669(2) 0.72982(17) 0.051(3) Uani 1 1 d G U . . .
C12_2 C 0.3678(4) 0.9472(2) 0.7379(2) 0.054(3) Uani 1 1 d G U . . .
C13_2 C 0.3470(4) 0.9451(2) 0.7718(2) 0.052(3) Uani 1 1 d G U . . .
H13_2 H 0.315332 0.931578 0.777334 0.063 Uiso 1 1 calc R U . . .
C14_2 C 0.3724(4) 0.9628(3) 0.79772(17) 0.062(3) Uani 1 1 d G U . . .
C15_2 C 0.4187(4) 0.9825(2) 0.7897(2) 0.057(3) Uani 1 1 d G U . . .
H15_2 H 0.436036 0.994638 0.807355 0.069 Uiso 1 1 calc R U . . .
C16_2 C 0.4395(4) 0.9846(2) 0.7557(2) 0.051(3) Uani 1 1 d G U . . .
C17_2 C 0.3492(6) 0.9607(3) 0.8381(4) 0.074(4) Uani 1 1 d D U . . .
C18_2 C 0.3493(9) 0.9287(4) 0.8513(5) 0.098(6) Uani 1 1 d D U . . .
H18A_2 H 0.390688 0.921152 0.852132 0.147 Uiso 1 1 calc R U . . .
H18B_2 H 0.331928 0.928061 0.874690 0.147 Uiso 1 1 calc R U . . .
H18C_2 H 0.325499 0.915988 0.835697 0.147 Uiso 1 1 calc R U . . .
C19_2 C 0.3846(9) 0.9798(5) 0.8632(6) 0.117(8) Uani 1 1 d D U . . .
H19A_2 H 0.426151 0.972707 0.864067 0.175 Uiso 1 1 calc R U . . .
H19B_2 H 0.383896 1.000836 0.855424 0.175 Uiso 1 1 calc R U . . .
H19C_2 H 0.366582 0.978411 0.886362 0.175 Uiso 1 1 calc R U . . .
C20_2 C 0.2854(7) 0.9719(5) 0.8370(4) 0.101(7) Uani 1 1 d D U . . .
H20A_2 H 0.262099 0.959650 0.820687 0.152 Uiso 1 1 calc R U . . .
H20B_2 H 0.267662 0.970524 0.860192 0.152 Uiso 1 1 calc R U . . .
H20C_2 H 0.284977 0.992948 0.829254 0.152 Uiso 1 1 calc R U . . .
S1_2 S 0.500000 0.85841(15) 0.63853(16) 0.0565(14) Uani 1 2 d S TU P . .
S2_2 S 0.32727(17) 0.92629(12) 0.70608(13) 0.0586(11) Uani 1 1 d . U . . .
S3_2 S 0.500000 1.00987(15) 0.74679(16) 0.0558(14) Uani 1 2 d S TU P . .
C1_3 C 0.4132(4) 1.0170(2) 0.33893(19) 0.0441(18) Uani 1 1 d G U . . .
C2_3 C 0.4389(4) 1.0401(2) 0.3197(2) 0.0441(18) Uani 0.5 1 d G U P . .
C3_3 C 0.4176(4) 1.0466(2) 0.2866(2) 0.0441(18) Uani 1 1 d G U . . .
H3_3 H 0.435157 1.062332 0.273387 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.3705(4) 1.0299(2) 0.27271(19) 0.051(3) Uani 1 1 d G U . . .
C5_3 C 0.3447(4) 1.0068(2) 0.2920(2) 0.050(3) Uani 1 1 d G U . . .
H5_3 H 0.312525 0.995462 0.282513 0.060 Uiso 1 1 calc R U . . .
C6_3 C 0.3661(4) 1.00040(19) 0.3251(2) 0.045(3) Uani 1 1 d G U . . .
C7_3 C 0.3474(5) 1.0384(3) 0.2351(3) 0.059(3) Uani 1 1 d D U . . .
C8_3 C 0.3325(7) 1.0719(3) 0.2342(5) 0.095(6) Uani 1 1 d D U . . .
H8A_3 H 0.300880 1.076292 0.251167 0.142 Uiso 1 1 calc R U . . .
H8B_3 H 0.368526 1.083601 0.239981 0.142 Uiso 1 1 calc R U . . .
H8C_3 H 0.318661 1.077445 0.210903 0.142 Uiso 1 1 calc R U . . .
C9_3 C 0.3970(7) 1.0315(4) 0.2086(4) 0.088(6) Uani 1 1 d D U . . .
H9A_3 H 0.406458 1.009933 0.209291 0.132 Uiso 1 1 calc R U . . .
H9B_3 H 0.383231 1.036910 0.185278 0.132 Uiso 1 1 calc R U . . .
H9C_3 H 0.433096 1.043066 0.214356 0.132 Uiso 1 1 calc R U . . .
C10_3 C 0.2912(6) 1.0202(3) 0.2257(4) 0.063(4) Uani 1 1 d D U . . .
H10A_3 H 0.300667 0.998679 0.226244 0.095 Uiso 1 1 calc R U . . .
H10B_3 H 0.259176 1.024511 0.242417 0.095 Uiso 1 1 calc R U . . .
H10C_3 H 0.277752 1.025754 0.202277 0.095 Uiso 1 1 calc R U . . .
C11_3 C 0.4134(4) 0.92998(18) 0.3657(2) 0.044(3) Uani 1 1 d G U . . .
C12_3 C 0.3658(4) 0.93808(17) 0.3444(2) 0.051(3) Uani 1 1 d G U . . .
C13_3 C 0.3435(4) 0.9177(2) 0.3202(3) 0.061(4) Uani 1 1 d G U . . .
H13_3 H 0.310897 0.923285 0.305591 0.073 Uiso 1 1 calc R U . . .
C14_3 C 0.3689(5) 0.8893(2) 0.3173(3) 0.071(4) Uani 1 1 d G U . . .
C15_3 C 0.4166(5) 0.88120(18) 0.3386(3) 0.059(3) Uani 1 1 d G U . . .
H15_3 H 0.433929 0.861759 0.336676 0.071 Uiso 1 1 calc R U . . .
C16_3 C 0.4388(4) 0.9015(2) 0.3628(2) 0.051(3) Uani 1 1 d G U . . .
C17_3 C 0.3450(8) 0.8661(4) 0.2891(5) 0.101(5) Uani 1 1 d D U . . .
C18_3 C 0.3001(11) 0.8800(5) 0.2646(6) 0.143(9) Uani 1 1 d D U . . .
H18A_3 H 0.266285 0.888117 0.277892 0.215 Uiso 1 1 calc R U . . .
H18B_3 H 0.319405 0.896312 0.251543 0.215 Uiso 1 1 calc R U . . .
H18C_3 H 0.285521 0.864698 0.248349 0.215 Uiso 1 1 calc R U . . .
C19_3 C 0.3971(9) 0.8537(5) 0.2682(6) 0.125(8) Uani 1 1 d D U . . .
H19A_3 H 0.426525 0.844571 0.284007 0.188 Uiso 1 1 calc R U . . .
H19B_3 H 0.382343 0.838389 0.252005 0.188 Uiso 1 1 calc R U . . .
H19C_3 H 0.416227 0.870003 0.255200 0.188 Uiso 1 1 calc R U . . .
C20_3 C 0.3145(12) 0.8399(6) 0.3073(7) 0.154(10) Uani 1 1 d D U . . .
H20A_3 H 0.342798 0.830403 0.323396 0.230 Uiso 1 1 calc R U . . .
H20B_3 H 0.279521 0.847220 0.320159 0.230 Uiso 1 1 calc R U . . .
H20C_3 H 0.301514 0.825112 0.289920 0.230 Uiso 1 1 calc R U . . .
O1_3 O 0.4368(4) 1.0095(2) 0.3711(2) 0.043(2) Uani 1 1 d . U . . .
O2_3 O 0.4371(4) 0.9505(2) 0.3877(2) 0.042(2) Uani 1 1 d . U . . .
S1_3 S 0.500000 1.06246(14) 0.33634(17) 0.0546(13) Uani 1 2 d S TU P . .
S2_3 S 0.32618(16) 0.97243(10) 0.34933(12) 0.0528(10) Uani 1 1 d . U . . .
S3_3 S 0.500000 0.89021(13) 0.38900(15) 0.0500(13) Uani 1 2 d S TU P . .
C1_4 C 0.3618(7) 1.0625(4) 0.4091(4) 0.060(3) Uani 1 1 d D U . . .
H1_4 H 0.401970 1.059682 0.401413 0.072 Uiso 1 1 calc R U . . .
C2_4 C 0.2744(5) 1.0529(3) 0.4263(3) 0.056(3) Uani 1 1 d D U . . .
C3_4 C 0.2806(5) 1.0835(3) 0.4249(4) 0.063(3) Uani 1 1 d D U . . .
C4_4 C 0.2434(5) 1.1100(3) 0.4316(5) 0.078(4) Uani 1 1 d D U . . .
C5_4 C 0.2236(5) 1.0351(3) 0.4382(4) 0.061(4) Uani 1 1 d D U . . .
N1_4 N 0.3401(5) 1.0904(3) 0.4134(4) 0.062(3) Uani 1 1 d D U . . .
N2_4 N 0.3284(5) 1.0400(3) 0.4152(3) 0.055(3) Uani 1 1 d D U . . .
O1_4 O 0.2668(5) 1.1358(2) 0.4264(4) 0.084(4) Uani 1 1 d D U . . .
O2_4 O 0.1895(5) 1.1060(3) 0.4422(4) 0.090(4) Uani 1 1 d D U . . .
O3_4 O 0.1763(4) 1.0495(3) 0.4479(3) 0.076(3) Uani 1 1 d D U . . .
O4_4 O 0.2266(5) 1.0067(2) 0.4367(3) 0.071(3) Uani 1 1 d D U . . .
C1_5 C 0.3634(7) 1.0291(4) 0.6755(4) 0.063(4) Uani 1 1 d D U . . .
H1_5 H 0.403719 1.024919 0.682004 0.076 Uiso 1 1 calc R U . . .
C2_5 C 0.2730(5) 1.0220(3) 0.6575(4) 0.065(3) Uani 1 1 d D U . . .
C3_5 C 0.2790(6) 1.0515(3) 0.6688(4) 0.069(3) Uani 1 1 d D U . . .
C4_5 C 0.2415(6) 1.0782(3) 0.6725(5) 0.082(4) Uani 1 1 d D U . . .
C5_5 C 0.2208(5) 1.0077(3) 0.6417(4) 0.075(4) Uani 1 1 d D U . . .
N1_5 N 0.3392(6) 1.0557(3) 0.6798(4) 0.067(3) Uani 1 1 d D U . . .
N2_5 N 0.3288(5) 1.0087(3) 0.6619(3) 0.057(3) Uani 1 1 d D U . . .
O1_5 O 0.2659(5) 1.1020(2) 0.6846(4) 0.078(3) Uani 1 1 d D U . . .
O2_5 O 0.1871(5) 1.0767(3) 0.6621(4) 0.099(5) Uani 1 1 d D U . . .
O3_5 O 0.1719(5) 1.0229(3) 0.6399(4) 0.095(5) Uani 1 1 d D U . . .
O4_5 O 0.2233(5) 0.9797(2) 0.6343(3) 0.070(3) Uani 1 1 d D U . . .
O1_6 O 0.3694(6) 1.1100(3) 0.6449(3) 0.076(3) Uani 1 1 d . U . . .
C1_6 C 0.4213(10) 1.1101(5) 0.6302(5) 0.081(4) Uani 1 1 d . U . . .
C2_6 C 0.4695(9) 1.1022(4) 0.6549(5) 0.074(4) Uani 1 1 d . U . . .
C3_6 C 0.500000 1.0928(6) 0.7051(7) 0.072(6) Uani 1 2 d S TU P . .
H3_6 H 0.500002 1.090435 0.729617 0.087 Uiso 1 2 calc R U P . .
N1_6 N 0.4517(7) 1.0946(3) 0.6873(4) 0.071(3) Uani 1 1 d . U . . .
O2_6 O 0.4302(7) 1.1173(4) 0.5985(4) 0.093(4) Uani 1 1 d . U . . .
C1_7 C 0.500000 1.1305(7) 0.4024(8) 0.083(6) Uani 1 2 d S TU P . .
H1_7 H 0.499999 1.132975 0.377927 0.099 Uiso 1 2 calc R U P . .
C2_7 C 0.4670(10) 1.1267(4) 0.4544(5) 0.081(4) Uani 1 1 d . U . . .
C3_7 C 0.4189(11) 1.1275(5) 0.4815(6) 0.085(4) Uani 1 1 d . U . . .
N1_7 N 0.4496(8) 1.1287(4) 0.4207(4) 0.083(4) Uani 1 1 d . U . . .
O1_7 O 0.3687(7) 1.1309(3) 0.4662(4) 0.085(4) Uani 1 1 d . U . . .
O2_7 O 0.4303(7) 1.1253(4) 0.5131(4) 0.092(4) Uani 1 1 d . U . . .
C1_10 C 0.3670(7) 1.1181(4) 0.3397(4) 0.091(4) Uani 1 1 d D U . . .
H1_10 H 0.393608 1.101649 0.348460 0.109 Uiso 1 1 calc R U . . .
C2_10 C 0.3074(9) 1.1032(5) 0.3298(5) 0.121(7) Uani 1 1 d D U . . .
H2A_10 H 0.313768 1.089465 0.310310 0.182 Uiso 1 1 calc R U . . .
H2B_10 H 0.291851 1.091990 0.349800 0.182 Uiso 1 1 calc R U . . .
H2C_10 H 0.278389 1.118758 0.323123 0.182 Uiso 1 1 calc R U . . .
C3_10 C 0.4020(9) 1.1340(5) 0.3109(4) 0.092(6) Uani 1 1 d D U . . .
H3A_10 H 0.408132 1.120087 0.291449 0.138 Uiso 1 1 calc R U . . .
H3B_10 H 0.379262 1.151522 0.302875 0.138 Uiso 1 1 calc R U . . .
H3C_10 H 0.441018 1.140515 0.319902 0.138 Uiso 1 1 calc R U . . .
O1_10 O 0.3580(6) 1.1379(3) 0.3677(3) 0.082(3) Uani 1 1 d D U . . .
C1_11 C 0.3518(8) 1.1991(4) 0.4503(5) 0.119(6) Uani 1 1 d D U . . .
H1_11 H 0.330317 1.188749 0.469727 0.143 Uiso 1 1 calc R U . . .
C2_11 C 0.4137(10) 1.2082(6) 0.4642(8) 0.145(9) Uani 1 1 d D U . . .
H2A_11 H 0.408773 1.222988 0.482887 0.218 Uiso 1 1 calc R U . . .
H2B_11 H 0.434288 1.190380 0.473323 0.218 Uiso 1 1 calc R U . . .
H2C_11 H 0.437487 1.217000 0.445405 0.218 Uiso 1 1 calc R U . . .
C3_11 C 0.3106(13) 1.2245(5) 0.4377(8) 0.160(10) Uani 1 1 d D U . . .
H3A_11 H 0.305770 1.239416 0.456272 0.240 Uiso 1 1 calc R U . . .
H3B_11 H 0.328516 1.234193 0.417296 0.240 Uiso 1 1 calc R U . . .
H3C_11 H 0.271303 1.216230 0.431506 0.240 Uiso 1 1 calc R U . . .
O1_11 O 0.3585(7) 1.1779(3) 0.4235(4) 0.097(4) Uani 1 1 d D U . . .
C1_8 C 0.500000 0.9755(5) 0.2988(4) 0.054(4) Uani 1 2 d DS TU P . .
H1_8 H 0.500000 0.996175 0.292714 0.065 Uiso 1 2 calc R U P . .
O1_8 O 0.500000 0.9682(4) 0.3304(3) 0.052(3) Uani 1 2 d DS TU P . .
N1_8 N 0.500000 0.9547(3) 0.2731(4) 0.054(4) Uani 1 2 d DS TU P . .
C2_8 C 0.500000 0.9650(6) 0.2373(5) 0.089(8) Uani 1 2 d DS TU P . .
H2A_8 H 0.500000 0.947628 0.221705 0.133 Uiso 1 2 calc R U P . .
H2B_8 H 0.464075 0.977195 0.233088 0.133 Uiso 0.5 1 calc R U P . .
H2C_8 H 0.535925 0.977195 0.233088 0.133 Uiso 0.5 1 calc R U P . .
C3_8 C 0.500000 0.9230(5) 0.2798(6) 0.080(7) Uani 1 2 d DS TU P . .
H3A_8 H 0.500000 0.912048 0.257765 0.119 Uiso 1 2 calc R U P . .
H3B_8 H 0.535925 0.917669 0.293183 0.119 Uiso 0.5 1 calc R U P . .
H3C_8 H 0.464075 0.917669 0.293183 0.119 Uiso 0.5 1 calc R U P . .
C1_12 C 0.3545(9) 1.1612(5) 0.7344(5) 0.138(6) Uani 1 1 d D U . . .
H1_12 H 0.338492 1.148501 0.753736 0.166 Uiso 1 1 calc R U . . .
C2_12 C 0.4187(11) 1.1700(8) 0.7447(9) 0.187(11) Uani 1 1 d D U . . .
H2A_12 H 0.417647 1.182827 0.765342 0.280 Uiso 1 1 calc R U . . .
H2B_12 H 0.441939 1.151767 0.749741 0.280 Uiso 1 1 calc R U . . .
H2C_12 H 0.437687 1.180912 0.725475 0.280 Uiso 1 1 calc R U . . .
C3_12 C 0.3090(14) 1.1866(6) 0.7289(9) 0.180(11) Uani 1 1 d D U . . .
H3A_12 H 0.307798 1.199427 0.749618 0.269 Uiso 1 1 calc R U . . .
H3B_12 H 0.320887 1.198677 0.708744 0.269 Uiso 1 1 calc R U . . .
H3C_12 H 0.269082 1.177997 0.724844 0.269 Uiso 1 1 calc R U . . .
O1_12 O 0.3563(8) 1.1428(3) 0.7048(4) 0.103(4) Uani 1 1 d D U . . .
C1_13 C 0.3673(6) 1.0626(3) 0.7603(3) 0.073(4) Uani 1 1 d D U . . .
H1_13 H 0.393800 1.048962 0.746395 0.087 Uiso 1 1 calc R U . . .
C2_13 C 0.3083(6) 1.0457(3) 0.7655(5) 0.081(5) Uani 1 1 d D U . . .
H2A_13 H 0.315342 1.027946 0.780022 0.121 Uiso 1 1 calc R U . . .
H2B_13 H 0.279242 1.058955 0.777062 0.121 Uiso 1 1 calc R U . . .
H2C_13 H 0.292330 1.039456 0.742946 0.121 Uiso 1 1 calc R U . . .
C3_13 C 0.4037(8) 1.0718(4) 0.7925(3) 0.080(5) Uani 1 1 d D U . . .
H3A_13 H 0.410870 1.054020 0.807006 0.120 Uiso 1 1 calc R U . . .
H3B_13 H 0.442291 1.080282 0.785154 0.120 Uiso 1 1 calc R U . . .
H3C_13 H 0.381271 1.086794 0.805776 0.120 Uiso 1 1 calc R U . . .
O1_13 O 0.3572(6) 1.0882(3) 0.7394(3) 0.076(3) Uani 1 1 d D U . . .
C1_15 C 0.4803(10) 0.9919(4) 0.6173(5) 0.045(5) Uani 0.5 1 d D U P B -1
H1_15 H 0.435790 0.993851 0.620038 0.054 Uiso 0.5 1 calc R U P B -1
C2_15 C 0.509(2) 1.0197(4) 0.6345(6) 0.055(9) Uani 0.5 1 d D U P B -1
H2A_15 H 0.496483 1.037840 0.621903 0.083 Uiso 0.5 1 calc R U P B -1
H2B_15 H 0.495153 1.021107 0.658706 0.083 Uiso 0.5 1 calc R U P B -1
H2C_15 H 0.552523 1.017877 0.633953 0.083 Uiso 0.5 1 calc R U P B -1
C3_15 C 0.493(3) 0.9880(5) 0.5784(3) 0.051(9) Uani 0.5 1 d D U P B -1
H3A_15 H 0.480605 1.006250 0.565984 0.077 Uiso 0.5 1 calc R U P B -1
H3B_15 H 0.535905 0.984599 0.574871 0.077 Uiso 0.5 1 calc R U P B -1
H3C_15 H 0.470198 0.970779 0.569577 0.077 Uiso 0.5 1 calc R U P B -1
O1_15 O 0.498(3) 0.9659(3) 0.6354(3) 0.044(3) Uani 0.5 1 d D U P B -1
S1_9 S 0.2174(5) 0.54501(18) 0.3886(2) 0.080(2) Uani 0.5 1 d D U P A -1
C1_9 C 0.1895(11) 0.5357(3) 0.3470(3) 0.083(5) Uani 0.5 1 d DG U P A -1
C2_9 C 0.1765(12) 0.5055(3) 0.3413(3) 0.090(6) Uani 0.5 1 d DG U P A -1
H2_9 H 0.171694 0.492251 0.360451 0.108 Uiso 0.5 1 calc R U P A -1
C3_9 C 0.1704(13) 0.4948(3) 0.3076(4) 0.099(6) Uani 0.5 1 d DG U P A -1
C4_9 C 0.1774(12) 0.5142(3) 0.2796(3) 0.091(6) Uani 0.5 1 d DG U P A -1
H4_9 H 0.173209 0.506802 0.256503 0.109 Uiso 0.5 1 calc R U P A -1
C5_9 C 0.1904(11) 0.5443(3) 0.2853(3) 0.086(5) Uani 0.5 1 d DG U P A -1
C6_9 C 0.1965(10) 0.5551(2) 0.3190(3) 0.083(5) Uani 0.5 1 d DG U P A -1
C7_9 C 0.1568(12) 0.4617(3) 0.3009(5) 0.116(7) Uani 0.5 1 d D U P A -1
C8_9 C 0.2020(19) 0.4415(6) 0.3205(11) 0.147(13) Uani 0.5 1 d D U P A -1
H8A_9 H 0.192584 0.420314 0.315991 0.221 Uiso 0.5 1 calc R U P A -1
H8B_9 H 0.242793 0.445880 0.312517 0.221 Uiso 0.5 1 calc R U P A -1
H8C_9 H 0.199156 0.445413 0.345545 0.221 Uiso 0.5 1 calc R U P A -1
C9_9 C 0.159(2) 0.4534(7) 0.2621(6) 0.139(12) Uani 0.5 1 d D U P A -1
H9A_9 H 0.150151 0.431923 0.259368 0.208 Uiso 0.5 1 calc R U P A -1
H9B_9 H 0.129621 0.465291 0.249300 0.208 Uiso 0.5 1 calc R U P A -1
H9C_9 H 0.199475 0.457508 0.253023 0.208 Uiso 0.5 1 calc R U P A -1
C10_9 C 0.0931(15) 0.4540(8) 0.3144(11) 0.135(12) Uani 0.5 1 d D U P A -1
H10A_9 H 0.084731 0.432683 0.309980 0.203 Uiso 0.5 1 calc R U P A -1
H10B_9 H 0.090951 0.457948 0.339371 0.203 Uiso 0.5 1 calc R U P A -1
H10C_9 H 0.063443 0.466391 0.302219 0.203 Uiso 0.5 1 calc R U P A -1
C11_9 C 0.2110(7) 0.6258(2) 0.2640(5) 0.083(5) Uani 0.5 1 d DG U P A -1
C12_9 C 0.1802(7) 0.6011(2) 0.2508(6) 0.088(5) Uani 0.5 1 d DG U P A -1
C13_9 C 0.1250(7) 0.6050(3) 0.2346(6) 0.097(6) Uani 0.5 1 d DG U P A -1
H13_9 H 0.103982 0.588080 0.225629 0.116 Uiso 0.5 1 calc R U P A -1
C14_9 C 0.1004(7) 0.6336(3) 0.2316(7) 0.101(6) Uani 0.5 1 d DG U P A -1
C15_9 C 0.1312(7) 0.6583(2) 0.2448(6) 0.095(6) Uani 0.5 1 d DG U P A -1
H15_9 H 0.114395 0.677859 0.242727 0.114 Uiso 0.5 1 calc R U P A -1
C16_9 C 0.1864(7) 0.6544(2) 0.2609(5) 0.087(5) Uani 0.5 1 d DG U P A -1
C17_9 C 0.0391(7) 0.6372(4) 0.2151(6) 0.119(7) Uani 0.5 1 d D U P A -1
C18_9 C 0.0491(16) 0.6472(9) 0.1778(6) 0.127(11) Uani 0.5 1 d D U P A -1
H18A_9 H 0.017701 0.638619 0.162977 0.190 Uiso 0.5 1 calc R U P A -1
H18B_9 H 0.088484 0.640203 0.169880 0.190 Uiso 0.5 1 calc R U P A -1
H18C_9 H 0.047477 0.669176 0.176595 0.190 Uiso 0.5 1 calc R U P A -1
C19_9 C 0.0002(15) 0.6607(7) 0.2328(9) 0.129(10) Uani 0.5 1 d D U P A -1
H19A_9 H -0.038687 0.661957 0.220944 0.194 Uiso 0.5 1 calc R U P A -1
H19B_9 H -0.006107 0.655091 0.257143 0.194 Uiso 0.5 1 calc R U P A -1
H19C_9 H 0.020229 0.680325 0.231716 0.194 Uiso 0.5 1 calc R U P A -1
C20_9 C 0.0032(15) 0.6081(6) 0.2140(11) 0.153(12) Uani 0.5 1 d D U P A -1
H20A_9 H -0.035873 0.611853 0.203098 0.230 Uiso 0.5 1 calc R U P A -1
H20B_9 H 0.025160 0.592993 0.200532 0.230 Uiso 0.5 1 calc R U P A -1
H20C_9 H -0.002981 0.600690 0.237741 0.230 Uiso 0.5 1 calc R U P A -1
C21_9 C 0.2155(13) 0.6779(2) 0.3419(3) 0.088(5) Uani 0.5 1 d DG U P A -1
C22_9 C 0.2128(13) 0.6891(2) 0.3756(3) 0.090(5) Uani 0.5 1 d DG U P A -1
C23_9 C 0.2062(13) 0.7199(3) 0.3811(3) 0.097(6) Uani 0.5 1 d DG U P A -1
H23_9 H 0.204371 0.727525 0.404092 0.117 Uiso 0.5 1 calc R U P A -1
C24_9 C 0.2021(13) 0.7393(2) 0.3529(3) 0.098(6) Uani 0.5 1 d DG U P A -1
C25_9 C 0.2047(13) 0.7281(2) 0.3193(3) 0.093(6) Uani 0.5 1 d DG U P A -1
H25_9 H 0.201981 0.741432 0.300032 0.112 Uiso 0.5 1 calc R U P A -1
C26_9 C 0.2114(13) 0.6974(3) 0.3137(2) 0.087(5) Uani 0.5 1 d DG U P A -1
C27_9 C 0.2002(11) 0.7730(3) 0.3601(5) 0.109(7) Uani 0.5 1 d D U P A -1
C28_9 C 0.1765(19) 0.7908(5) 0.3289(7) 0.108(10) Uani 0.5 1 d D U P A -1
H28A_9 H 0.175987 0.812264 0.334604 0.162 Uiso 0.5 1 calc R U P A -1
H28B_9 H 0.202691 0.787378 0.308850 0.162 Uiso 0.5 1 calc R U P A -1
H28C_9 H 0.135696 0.784093 0.323388 0.162 Uiso 0.5 1 calc R U P A -1
C29_9 C 0.1593(18) 0.7801(6) 0.3911(8) 0.123(11) Uani 0.5 1 d D U P A -1
H29A_9 H 0.158900 0.801867 0.395137 0.185 Uiso 0.5 1 calc R U P A -1
H29B_9 H 0.118481 0.773161 0.386097 0.185 Uiso 0.5 1 calc R U P A -1
H29C_9 H 0.174503 0.769855 0.411851 0.185 Uiso 0.5 1 calc R U P A -1
C30_9 C 0.2626(14) 0.7855(7) 0.3688(10) 0.120(11) Uani 0.5 1 d D U P A -1
H30A_9 H 0.259697 0.807126 0.373256 0.180 Uiso 0.5 1 calc R U P A -1
H30B_9 H 0.278281 0.775340 0.389517 0.180 Uiso 0.5 1 calc R U P A -1
H30C_9 H 0.289784 0.781944 0.349190 0.180 Uiso 0.5 1 calc R U P A -1
C31_9 C 0.2107(7) 0.6069(3) 0.3965(5) 0.087(5) Uani 0.5 1 d DG U P A -1
C32_9 C 0.1846(7) 0.6331(2) 0.4093(5) 0.091(5) Uani 0.5 1 d DG U P A -1
C33_9 C 0.1296(7) 0.6317(3) 0.4263(6) 0.094(6) Uani 0.5 1 d DG U P A -1
H33_9 H 0.111728 0.649580 0.435086 0.113 Uiso 0.5 1 calc R U P A -1
C34_9 C 0.1006(7) 0.6043(3) 0.4304(7) 0.102(6) Uani 0.5 1 d DG U P A -1
C35_9 C 0.1267(7) 0.5781(2) 0.4176(6) 0.097(6) Uani 0.5 1 d DG U P A -1
H35_9 H 0.106928 0.559365 0.420379 0.116 Uiso 0.5 1 calc R U P A -1
C36_9 C 0.1817(7) 0.5795(2) 0.4006(5) 0.085(5) Uani 0.5 1 d DG U P A -1
C37_9 C 0.0341(7) 0.6027(4) 0.4376(6) 0.115(7) Uani 0.5 1 d D U P A -1
C38_9 C 0.0082(14) 0.6333(6) 0.4502(10) 0.139(11) Uani 0.5 1 d D U P A -1
H38A_9 H -0.034993 0.631170 0.454525 0.209 Uiso 0.5 1 calc R U P A -1
H38B_9 H 0.028335 0.639353 0.471743 0.209 Uiso 0.5 1 calc R U P A -1
H38C_9 H 0.014772 0.648645 0.432348 0.209 Uiso 0.5 1 calc R U P A -1
C39_9 C 0.0237(14) 0.5797(7) 0.4676(8) 0.129(12) Uani 0.5 1 d D U P A -1
H39A_9 H -0.019340 0.578409 0.472694 0.193 Uiso 0.5 1 calc R U P A -1
H39B_9 H 0.038619 0.559928 0.460531 0.193 Uiso 0.5 1 calc R U P A -1
H39C_9 H 0.045223 0.586409 0.488424 0.193 Uiso 0.5 1 calc R U P A -1
C40_9 C -0.0065(15) 0.5922(8) 0.4069(8) 0.140(11) Uani 0.5 1 d D U P A -1
H40A_9 H -0.048573 0.592088 0.414471 0.209 Uiso 0.5 1 calc R U P A -1
H40B_9 H -0.001868 0.606066 0.387314 0.209 Uiso 0.5 1 calc R U P A -1
H40C_9 H 0.005256 0.571922 0.399787 0.209 Uiso 0.5 1 calc R U P A -1
O1_9 O 0.2226(10) 0.5817(3) 0.3235(4) 0.088(5) Uani 0.5 1 d D U P A -1
O2_9 O 0.2667(6) 0.6226(3) 0.2776(3) 0.079(5) Uani 0.5 1 d D U P A -1
O3_9 O 0.2202(11) 0.6472(3) 0.3356(4) 0.086(5) Uani 0.5 1 d D U P A -1
O4_9 O 0.2658(6) 0.6079(3) 0.3807(4) 0.091(6) Uani 0.5 1 d D U P A -1
S2_9 S 0.2155(5) 0.56499(18) 0.2480(2) 0.083(3) Uani 0.5 1 d D U P A -1
S3_9 S 0.2289(5) 0.6869(2) 0.2703(2) 0.088(3) Uani 0.5 1 d D U P A -1
S4_9 S 0.2282(5) 0.66631(19) 0.4125(2) 0.088(3) Uani 0.5 1 d D U P A -1
S1_17 S 0.4496(5) 0.66705(18) 0.4103(2) 0.085(3) Uani 0.5 1 d D U P A -1
C1_17 C 0.4732(9) 0.6875(2) 0.3733(3) 0.083(5) Uani 0.5 1 d DG U P A -1
C2_17 C 0.4858(10) 0.7178(3) 0.3787(3) 0.086(6) Uani 0.5 1 d DG U P A -1
H2_17 H 0.491717 0.725144 0.401655 0.103 Uiso 0.5 1 calc R U P A -1
C3_17 C 0.4897(7) 0.73728(19) 0.3506(3) 0.086(5) Uani 0.5 1 d DG U P A -1
C4_17 C 0.4810(10) 0.7265(2) 0.3171(3) 0.086(6) Uani 0.5 1 d DG U P A -1
H4_17 H 0.483671 0.739842 0.297835 0.103 Uiso 0.5 1 calc R U P A -1
C5_17 C 0.4684(9) 0.6963(3) 0.3117(3) 0.084(5) Uani 0.5 1 d DG U P A -1
C6_17 C 0.4645(6) 0.67677(19) 0.3398(3) 0.084(5) Uani 0.5 1 d DG U P A -1
C7_17 C 0.5036(10) 0.7704(2) 0.3567(5) 0.100(6) Uani 0.5 1 d D U P A -1
C8_17 C 0.4840(14) 0.7799(5) 0.3938(6) 0.098(10) Uani 0.5 1 d D U P A -1
H8A_17 H 0.493210 0.801171 0.397367 0.147 Uiso 0.5 1 calc R U P A -1
H8B_17 H 0.440678 0.776633 0.396404 0.147 Uiso 0.5 1 calc R U P A -1
H8C_17 H 0.505579 0.767739 0.410988 0.147 Uiso 0.5 1 calc R U P A -1
C9_17 C 0.4724(15) 0.7914(5) 0.3306(8) 0.119(11) Uani 0.5 1 d D U P A -1
H9A_17 H 0.482972 0.812293 0.335841 0.178 Uiso 0.5 1 calc R U P A -1
H9B_17 H 0.485474 0.786390 0.307015 0.178 Uiso 0.5 1 calc R U P A -1
H9C_17 H 0.428775 0.788856 0.332395 0.178 Uiso 0.5 1 calc R U P A -1
C10_17 C 0.5721(10) 0.7761(6) 0.3544(8) 0.095(9) Uani 0.5 1 d D U P A -1
H10A_17 H 0.580255 0.797474 0.358421 0.143 Uiso 0.5 1 calc R U P A -1
H10B_17 H 0.592792 0.764059 0.372047 0.143 Uiso 0.5 1 calc R U P A -1
H10C_17 H 0.586524 0.770394 0.331278 0.143 Uiso 0.5 1 calc R U P A -1
C11_17 C 0.4644(6) 0.6239(2) 0.2625(5) 0.081(5) Uani 0.5 1 d DG U P A -1
C12_17 C 0.4899(7) 0.6523(2) 0.2592(5) 0.084(5) Uani 0.5 1 d DG U P A -1
C13_17 C 0.5462(7) 0.6555(2) 0.2441(6) 0.092(6) Uani 0.5 1 d DG U P A -1
H13_17 H 0.563629 0.674902 0.241856 0.110 Uiso 0.5 1 calc R U P A -1
C14_17 C 0.5770(7) 0.6303(3) 0.2323(7) 0.096(6) Uani 0.5 1 d DG U P A -1
C15_17 C 0.5516(7) 0.6019(2) 0.2356(6) 0.090(6) Uani 0.5 1 d DG U P A -1
H15_17 H 0.572626 0.584719 0.227555 0.108 Uiso 0.5 1 calc R U P A -1
C16_17 C 0.4952(7) 0.5987(2) 0.2507(5) 0.085(5) Uani 0.5 1 d DG U P A -1
C17_17 C 0.6378(7) 0.6344(4) 0.2153(6) 0.109(7) Uani 0.5 1 d D U P A -1
C18_17 C 0.6732(13) 0.6057(6) 0.2214(12) 0.131(12) Uani 0.5 1 d D U P A -1
H18A_17 H 0.712892 0.607544 0.210695 0.197 Uiso 0.5 1 calc R U P A -1
H18B_17 H 0.677702 0.602415 0.246458 0.197 Uiso 0.5 1 calc R U P A -1
H18C_17 H 0.651714 0.588675 0.211094 0.197 Uiso 0.5 1 calc R U P A -1
C19_17 C 0.6740(13) 0.6603(7) 0.2303(11) 0.127(12) Uani 0.5 1 d D U P A -1
H19A_17 H 0.712626 0.661729 0.218209 0.191 Uiso 0.5 1 calc R U P A -1
H19B_17 H 0.651724 0.679129 0.227293 0.191 Uiso 0.5 1 calc R U P A -1
H19C_17 H 0.681020 0.656762 0.255106 0.191 Uiso 0.5 1 calc R U P A -1
C20_17 C 0.6345(18) 0.6393(10) 0.1762(7) 0.124(12) Uani 0.5 1 d D U P A -1
H20A_17 H 0.675129 0.641767 0.166840 0.186 Uiso 0.5 1 calc R U P A -1
H20B_17 H 0.615278 0.621907 0.165193 0.186 Uiso 0.5 1 calc R U P A -1
H20C_17 H 0.610908 0.657437 0.171295 0.186 Uiso 0.5 1 calc R U P A -1
C21_17 C 0.4780(10) 0.55342(19) 0.3187(3) 0.083(5) Uani 0.5 1 d DG U P A -1
C22_17 C 0.4843(11) 0.5341(3) 0.3469(2) 0.081(5) Uani 0.5 1 d DG U P A -1
C23_17 C 0.4946(16) 0.5036(3) 0.3414(3) 0.083(5) Uani 0.5 1 d DG U P A -1
H23_17 H 0.498918 0.490437 0.360618 0.099 Uiso 0.5 1 calc R U P A -1
C24_17 C 0.4987(19) 0.4925(2) 0.3077(3) 0.089(5) Uani 0.5 1 d DG U P A -1
C25_17 C 0.4925(16) 0.5118(3) 0.2796(3) 0.086(6) Uani 0.5 1 d DG U P A -1
H25_17 H 0.495283 0.504229 0.256550 0.103 Uiso 0.5 1 calc R U P A -1
C26_17 C 0.4821(12) 0.5423(2) 0.2851(3) 0.084(5) Uani 0.5 1 d DG U P A -1
C27_17 C 0.5090(12) 0.4589(2) 0.3025(5) 0.101(6) Uani 0.5 1 d D U P A -1
C28_17 C 0.4779(17) 0.4473(6) 0.2696(7) 0.113(11) Uani 0.5 1 d D U P A -1
H28A_17 H 0.485488 0.425723 0.267168 0.170 Uiso 0.5 1 calc R U P A -1
H28B_17 H 0.434615 0.450870 0.271404 0.170 Uiso 0.5 1 calc R U P A -1
H28C_17 H 0.493835 0.457960 0.249330 0.170 Uiso 0.5 1 calc R U P A -1
C29_17 C 0.5761(13) 0.4518(8) 0.2990(10) 0.113(10) Uani 0.5 1 d D U P A -1
H29A_17 H 0.581407 0.430119 0.295721 0.169 Uiso 0.5 1 calc R U P A -1
H29B_17 H 0.592525 0.462566 0.278927 0.169 Uiso 0.5 1 calc R U P A -1
H29C_17 H 0.597160 0.458177 0.320109 0.169 Uiso 0.5 1 calc R U P A -1
C30_17 C 0.4850(19) 0.4404(5) 0.3331(7) 0.115(11) Uani 0.5 1 d D U P A -1
H30A_17 H 0.492419 0.418996 0.328829 0.172 Uiso 0.5 1 calc R U P A -1
H30B_17 H 0.505418 0.446519 0.354539 0.172 Uiso 0.5 1 calc R U P A -1
H30C_17 H 0.441706 0.443813 0.335572 0.172 Uiso 0.5 1 calc R U P A -1
C31_17 C 0.4639(6) 0.6061(2) 0.3973(5) 0.080(5) Uani 0.5 1 d DG U P A -1
C32_17 C 0.4940(7) 0.5789(2) 0.4007(5) 0.083(5) Uani 0.5 1 d DG U P A -1
C33_17 C 0.5505(7) 0.5780(2) 0.4160(6) 0.085(6) Uani 0.5 1 d DG U P A -1
H33_17 H 0.571025 0.559409 0.418348 0.101 Uiso 0.5 1 calc R U P A -1
C34_17 C 0.5769(7) 0.6044(3) 0.4279(7) 0.092(6) Uani 0.5 1 d DG U P A -1
C35_17 C 0.5469(7) 0.6316(2) 0.4245(6) 0.085(6) Uani 0.5 1 d DG U P A -1
H35_17 H 0.564963 0.649651 0.432673 0.102 Uiso 0.5 1 calc R U P A -1
C36_17 C 0.4904(7) 0.6325(2) 0.4092(5) 0.082(5) Uani 0.5 1 d DG U P A -1
C37_17 C 0.6351(8) 0.6051(4) 0.4477(6) 0.107(7) Uani 0.5 1 d D U P A -1
C38_17 C 0.6584(15) 0.5732(6) 0.4574(11) 0.108(11) Uani 0.5 1 d D U P A -1
H38A_17 H 0.696245 0.575002 0.470230 0.163 Uiso 0.5 1 calc R U P A -1
H38B_17 H 0.628570 0.563009 0.472006 0.163 Uiso 0.5 1 calc R U P A -1
H38C_17 H 0.664981 0.561489 0.436204 0.163 Uiso 0.5 1 calc R U P A -1
C39_17 C 0.6237(19) 0.6217(9) 0.4829(8) 0.131(12) Uani 0.5 1 d D U P A -1
H39A_17 H 0.661124 0.622417 0.496260 0.196 Uiso 0.5 1 calc R U P A -1
H39B_17 H 0.609873 0.642217 0.478209 0.196 Uiso 0.5 1 calc R U P A -1
H39C_17 H 0.593069 0.610875 0.496180 0.196 Uiso 0.5 1 calc R U P A -1
C40_17 C 0.6886(12) 0.6218(9) 0.4302(12) 0.149(13) Uani 0.5 1 d D U P A -1
H40A_17 H 0.723898 0.620796 0.445361 0.223 Uiso 0.5 1 calc R U P A -1
H40B_17 H 0.697876 0.612303 0.407868 0.223 Uiso 0.5 1 calc R U P A -1
H40C_17 H 0.677709 0.642914 0.426353 0.223 Uiso 0.5 1 calc R U P A -1
O1_17 O 0.4527(8) 0.6480(2) 0.3341(4) 0.084(5) Uani 0.5 1 d D U P A -1
O2_17 O 0.4088(6) 0.6205(3) 0.2763(3) 0.076(5) Uani 0.5 1 d D U P A -1
O3_17 O 0.4552(10) 0.5823(3) 0.3231(4) 0.085(5) Uani 0.5 1 d D U P A -1
O4_17 O 0.4106(6) 0.6077(3) 0.3797(4) 0.085(6) Uani 0.5 1 d D U P A -1
S2_17 S 0.4476(5) 0.68553(18) 0.2685(2) 0.082(3) Uani 0.5 1 d D U P A -1
S3_17 S 0.4598(5) 0.56332(17) 0.2478(2) 0.080(3) Uani 0.5 1 d D U P A -1
S4_17 S 0.4575(5) 0.54512(17) 0.3886(2) 0.082(3) Uani 0.5 1 d D U P A -1
S1_18 S 0.3378(4) 0.6101(2) 0.4563(3) 0.091(3) Uani 0.5 1 d D U P A -1
C1_18 C 0.3944(7) 0.5971(3) 0.4848(5) 0.099(5) Uani 0.5 1 d D U P A -1
C2_18 C 0.4212(9) 0.6184(3) 0.5060(5) 0.106(7) Uani 0.5 1 d D U P A -1
H2_18 H 0.407194 0.638597 0.505854 0.127 Uiso 0.5 1 calc R U P A -1
C3_18 C 0.4685(7) 0.6102(3) 0.5276(4) 0.114(6) Uani 0.5 1 d D U P A -1
C4_18 C 0.4885(9) 0.5806(4) 0.5276(5) 0.109(6) Uani 0.5 1 d D U P A -1
H4_18 H 0.520650 0.574898 0.542398 0.130 Uiso 0.5 1 calc R U P A -1
C5_18 C 0.4620(8) 0.5592(3) 0.5061(5) 0.102(5) Uani 0.5 1 d D U P A -1
C6_18 C 0.4144(6) 0.5675(3) 0.4847(4) 0.101(5) Uani 0.5 1 d D U P A -1
C7_18 C 0.4972(11) 0.6336(4) 0.5511(5) 0.133(8) Uani 0.5 1 d D U P A -1
C8_18 C 0.4495(16) 0.6468(9) 0.5762(10) 0.156(13) Uani 0.5 1 d D U P A -1
H8A_18 H 0.468271 0.661845 0.591267 0.235 Uiso 0.5 1 calc R U P A -1
H8B_18 H 0.417266 0.656225 0.562711 0.235 Uiso 0.5 1 calc R U P A -1
H8C_18 H 0.432677 0.630591 0.590498 0.235 Uiso 0.5 1 calc R U P A -1
C9_18 C 0.5250(19) 0.6601(6) 0.5310(9) 0.150(13) Uani 0.5 1 d D U P A -1
H9A_18 H 0.542693 0.674384 0.547458 0.225 Uiso 0.5 1 calc R U P A -1
H9B_18 H 0.556218 0.652560 0.515338 0.225 Uiso 0.5 1 calc R U P A -1
H9C_18 H 0.493697 0.670201 0.517433 0.225 Uiso 0.5 1 calc R U P A -1
C10_18 C 0.5471(17) 0.6194(8) 0.5737(11) 0.149(13) Uani 0.5 1 d D U P A -1
H10A_18 H 0.564969 0.634810 0.588626 0.223 Uiso 0.5 1 calc R U P A -1
H10B_18 H 0.529848 0.603418 0.588180 0.223 Uiso 0.5 1 calc R U P A -1
H10C_18 H 0.578177 0.610796 0.558617 0.223 Uiso 0.5 1 calc R U P A -1
C11_18 C 0.4269(13) 0.4804(6) 0.5055(5) 0.091(5) Uani 0.5 1 d D U P A -1
C12_18 C 0.4746(9) 0.4963(4) 0.5197(4) 0.093(5) Uani 0.5 1 d D U P A -1
C13_18 C 0.4909(15) 0.4918(6) 0.5542(5) 0.097(6) Uani 0.5 1 d D U P A -1
H13_18 H 0.521772 0.503591 0.564351 0.117 Uiso 0.5 1 calc R U P A -1
C14_18 C 0.4618(11) 0.4699(5) 0.5738(4) 0.100(6) Uani 0.5 1 d D U P A -1
C15_18 C 0.4171(13) 0.4526(7) 0.5586(5) 0.095(6) Uani 0.5 1 d D U P A -1
H15_18 H 0.395811 0.438288 0.572232 0.114 Uiso 0.5 1 calc R U P A -1
C16_18 C 0.4033(7) 0.4560(4) 0.5236(4) 0.091(5) Uani 0.5 1 d D U P A -1
C17_18 C 0.4889(11) 0.4603(5) 0.6083(4) 0.108(7) Uani 0.5 1 d D U P A -1
C18_18 C 0.4429(17) 0.4668(11) 0.6364(7) 0.121(11) Uani 0.5 1 d D U P A -1
H18A_18 H 0.459072 0.460832 0.659015 0.181 Uiso 0.5 1 calc R U P A -1
H18B_18 H 0.433811 0.488391 0.636626 0.181 Uiso 0.5 1 calc R U P A -1
H18C_18 H 0.406068 0.455478 0.631633 0.181 Uiso 0.5 1 calc R U P A -1
C19_18 C 0.5457(15) 0.4774(9) 0.6177(10) 0.114(11) Uani 0.5 1 d D U P A -1
H19A_18 H 0.560926 0.470179 0.640074 0.170 Uiso 0.5 1 calc R U P A -1
H19B_18 H 0.576175 0.474108 0.599697 0.170 Uiso 0.5 1 calc R U P A -1
H19C_18 H 0.536724 0.498920 0.619337 0.170 Uiso 0.5 1 calc R U P A -1
C20_18 C 0.504(2) 0.4269(5) 0.6097(9) 0.131(11) Uani 0.5 1 d D U P A -1
H20A_18 H 0.521075 0.422076 0.632447 0.196 Uiso 0.5 1 calc R U P A -1
H20B_18 H 0.467166 0.415160 0.606147 0.196 Uiso 0.5 1 calc R U P A -1
H20C_18 H 0.532930 0.422091 0.591438 0.196 Uiso 0.5 1 calc R U P A -1
C21_18 C 0.2578(5) 0.4887(3) 0.5098(4) 0.105(5) Uani 0.5 1 d D U P A -1
C22_18 C 0.2087(8) 0.5044(4) 0.5232(4) 0.104(5) Uani 0.5 1 d D U P A -1
C23_18 C 0.1807(9) 0.4940(5) 0.5533(4) 0.118(7) Uani 0.5 1 d D U P A -1
H23_18 H 0.147203 0.504532 0.562429 0.141 Uiso 0.5 1 calc R U P A -1
C24_18 C 0.2013(8) 0.4683(4) 0.5700(4) 0.129(7) Uani 0.5 1 d D U P A -1
C25_18 C 0.2503(9) 0.4528(4) 0.5564(5) 0.119(7) Uani 0.5 1 d D U P A -1
H25_18 H 0.264737 0.435265 0.567831 0.143 Uiso 0.5 1 calc R U P A -1
C26_18 C 0.2779(8) 0.4628(4) 0.5263(5) 0.105(5) Uani 0.5 1 d D U P A -1
C27_18 C 0.1711(11) 0.4569(5) 0.6030(5) 0.147(9) Uani 0.5 1 d D U P A -1
C28_18 C 0.2148(16) 0.4579(12) 0.6338(7) 0.156(13) Uani 0.5 1 d D U P A -1
H28A_18 H 0.194542 0.450453 0.654705 0.234 Uiso 0.5 1 calc R U P A -1
H28B_18 H 0.249691 0.445177 0.628760 0.234 Uiso 0.5 1 calc R U P A -1
H28C_18 H 0.228059 0.478631 0.637598 0.234 Uiso 0.5 1 calc R U P A -1
C29_18 C 0.1168(17) 0.4760(10) 0.6133(10) 0.172(14) Uani 0.5 1 d D U P A -1
H29A_18 H 0.098918 0.467854 0.634576 0.258 Uiso 0.5 1 calc R U P A -1
H29B_18 H 0.129784 0.496774 0.617451 0.258 Uiso 0.5 1 calc R U P A -1
H29C_18 H 0.087080 0.475668 0.594572 0.258 Uiso 0.5 1 calc R U P A -1
C30_18 C 0.150(2) 0.4242(7) 0.5995(10) 0.158(13) Uani 0.5 1 d D U P A -1
H30A_18 H 0.130980 0.417769 0.621202 0.237 Uiso 0.5 1 calc R U P A -1
H30B_18 H 0.121142 0.422594 0.580394 0.237 Uiso 0.5 1 calc R U P A -1
H30C_18 H 0.184704 0.411222 0.594650 0.237 Uiso 0.5 1 calc R U P A -1
C31_18 C 0.2481(12) 0.5718(4) 0.4784(8) 0.090(5) Uani 0.5 1 d D U P A -1
C32_18 C 0.1971(9) 0.5646(3) 0.4975(6) 0.092(5) Uani 0.5 1 d D U P A -1
C33_18 C 0.1751(14) 0.5851(4) 0.5217(8) 0.093(6) Uani 0.5 1 d D U P A -1
H33_18 H 0.143511 0.579330 0.536939 0.112 Uiso 0.5 1 calc R U P A -1
C34_18 C 0.1991(12) 0.6139(4) 0.5238(7) 0.095(6) Uani 0.5 1 d D U P A -1
C35_18 C 0.2487(12) 0.6213(4) 0.5037(8) 0.093(6) Uani 0.5 1 d D U P A -1
H35_18 H 0.268821 0.639940 0.507236 0.111 Uiso 0.5 1 calc R U P A -1
C36_18 C 0.2689(7) 0.6015(3) 0.4783(5) 0.091(5) Uani 0.5 1 d D U P A -1
C37_18 C 0.1762(10) 0.6371(4) 0.5489(5) 0.103(7) Uani 0.5 1 d D U P A -1
C38_18 C 0.1202(14) 0.6263(7) 0.5697(9) 0.111(11) Uani 0.5 1 d D U P A -1
H38A_18 H 0.107308 0.642214 0.585596 0.167 Uiso 0.5 1 calc R U P A -1
H38B_18 H 0.087586 0.621612 0.553472 0.167 Uiso 0.5 1 calc R U P A -1
H38C_18 H 0.130518 0.608230 0.583011 0.167 Uiso 0.5 1 calc R U P A -1
C39_18 C 0.1552(18) 0.6650(6) 0.5276(9) 0.116(11) Uani 0.5 1 d D U P A -1
H39A_18 H 0.140074 0.680475 0.543506 0.174 Uiso 0.5 1 calc R U P A -1
H39B_18 H 0.189153 0.673084 0.514364 0.174 Uiso 0.5 1 calc R U P A -1
H39C_18 H 0.123175 0.659041 0.511571 0.174 Uiso 0.5 1 calc R U P A -1
C40_18 C 0.2219(15) 0.6491(9) 0.5763(8) 0.119(11) Uani 0.5 1 d D U P A -1
H40A_18 H 0.202107 0.663956 0.591211 0.179 Uiso 0.5 1 calc R U P A -1
H40B_18 H 0.236327 0.632317 0.590623 0.179 Uiso 0.5 1 calc R U P A -1
H40C_18 H 0.255918 0.658464 0.564400 0.179 Uiso 0.5 1 calc R U P A -1
O1_18 O 0.3883(7) 0.5467(3) 0.4648(5) 0.102(5) Uani 0.5 1 d D U P A -1
O2_18 O 0.4030(7) 0.4882(3) 0.4743(4) 0.085(6) Uani 0.5 1 d D U P A -1
O3_18 O 0.2877(7) 0.4986(4) 0.4801(5) 0.110(6) Uani 0.5 1 d D U P A -1
O4_18 O 0.2731(7) 0.5519(3) 0.4554(5) 0.093(6) Uani 0.5 1 d D U P A -1
S2_18 S 0.5077(6) 0.52704(18) 0.4967(2) 0.092(3) Uani 0.5 1 d D U P A -1
S3_18 S 0.3354(4) 0.4389(2) 0.5096(3) 0.094(3) Uani 0.5 1 d D U P A -1
S4_18 S 0.1654(4) 0.5282(2) 0.4953(3) 0.083(3) Uani 0.5 1 d D U P A -1
S1_19 S 0.3386(5) 0.6416(3) 0.2066(3) 0.096(3) Uani 0.5 1 d D U P A -1
C1_19 C 0.2778(9) 0.6371(4) 0.1775(6) 0.097(5) Uani 0.5 1 d DG U P A -1
C2_19 C 0.2534(10) 0.6631(3) 0.1632(7) 0.103(6) Uani 0.5 1 d DG U P A -1
H2_19 H 0.269571 0.682199 0.169156 0.124 Uiso 0.5 1 calc R U P A -1
C3_19 C 0.2053(11) 0.6612(3) 0.1404(7) 0.111(6) Uani 0.5 1 d DG U P A -1
C4_19 C 0.1816(10) 0.6332(4) 0.1317(6) 0.102(6) Uani 0.5 1 d DG U P A -1
H4_19 H 0.148664 0.631909 0.116080 0.122 Uiso 0.5 1 calc R U P A -1
C5_19 C 0.2060(10) 0.6072(3) 0.1460(7) 0.096(5) Uani 0.5 1 d DG U P A -1
C6_19 C 0.2541(10) 0.6092(3) 0.1688(7) 0.096(5) Uani 0.5 1 d DG U P A -1
C7_19 C 0.1878(7) 0.6905(4) 0.1226(7) 0.129(8) Uani 0.5 1 d D U P A -1
C8_19 C 0.245100 0.706395 0.109100 0.152(13) Uani 0.5 1 d D U P A -1
H8A_19 H 0.233950 0.725263 0.097636 0.228 Uiso 0.5 1 calc R U P A -1
H8B_19 H 0.271876 0.710698 0.128683 0.228 Uiso 0.5 1 calc R U P A -1
H8C_19 H 0.265729 0.693300 0.092461 0.228 Uiso 0.5 1 calc R U P A -1
C9_19 C 0.1560(19) 0.7119(9) 0.1482(11) 0.158(14) Uani 0.5 1 d D U P A -1
H9A_19 H 0.145182 0.730529 0.136214 0.237 Uiso 0.5 1 calc R U P A -1
H9B_19 H 0.119540 0.702187 0.157102 0.237 Uiso 0.5 1 calc R U P A -1
H9C_19 H 0.182969 0.716438 0.167608 0.237 Uiso 0.5 1 calc R U P A -1
C10_19 C 0.1452(17) 0.6855(10) 0.0914(10) 0.146(13) Uani 0.5 1 d D U P A -1
H10A_19 H 0.135383 0.704998 0.080906 0.219 Uiso 0.5 1 calc R U P A -1
H10B_19 H 0.165004 0.672736 0.074156 0.219 Uiso 0.5 1 calc R U P A -1
H10C_19 H 0.108320 0.675786 0.099463 0.219 Uiso 0.5 1 calc R U P A -1
C11_19 C 0.2466(11) 0.5313(6) 0.1157(4) 0.103(6) Uani 0.5 1 d DG U P A -1
C12_19 C 0.2022(11) 0.5519(5) 0.1067(5) 0.103(5) Uani 0.5 1 d DG U P A -1
C13_19 C 0.1832(12) 0.5540(6) 0.0724(5) 0.112(7) Uani 0.5 1 d DG U P A -1
H13_19 H 0.152916 0.568080 0.066166 0.135 Uiso 0.5 1 calc R U P A -1
C14_19 C 0.2086(13) 0.5357(6) 0.0471(4) 0.119(6) Uani 0.5 1 d DG U P A -1
C15_19 C 0.2530(11) 0.5151(6) 0.0561(5) 0.114(7) Uani 0.5 1 d DG U P A -1
H15_19 H 0.270328 0.502579 0.038874 0.137 Uiso 0.5 1 calc R U P A -1
C16_19 C 0.2720(9) 0.5130(5) 0.0904(5) 0.106(5) Uani 0.5 1 d DG U P A -1
C17_19 C 0.1956(14) 0.5405(6) 0.0087(5) 0.126(8) Uani 0.5 1 d D U P A -1
C18_19 C 0.226(2) 0.5160(8) -0.0126(9) 0.117(11) Uani 0.5 1 d D U P A -1
H18A_19 H 0.268846 0.515681 -0.007466 0.175 Uiso 0.5 1 calc R U P A -1
H18B_19 H 0.208098 0.496473 -0.006749 0.175 Uiso 0.5 1 calc R U P A -1
H18C_19 H 0.219775 0.520064 -0.037412 0.175 Uiso 0.5 1 calc R U P A -1
C19_19 C 0.221(2) 0.5698(8) -0.0051(12) 0.151(13) Uani 0.5 1 d D U P A -1
H19A_19 H 0.264730 0.570306 -0.000953 0.226 Uiso 0.5 1 calc R U P A -1
H19B_19 H 0.213607 0.571232 -0.030150 0.226 Uiso 0.5 1 calc R U P A -1
H19C_19 H 0.202260 0.586781 0.006769 0.226 Uiso 0.5 1 calc R U P A -1
C20_19 C 0.1288(16) 0.5415(11) 0.0012(12) 0.139(12) Uani 0.5 1 d D U P A -1
H20A_19 H 0.109874 0.523035 0.009686 0.208 Uiso 0.5 1 calc R U P A -1
H20B_19 H 0.110967 0.558899 0.013048 0.208 Uiso 0.5 1 calc R U P A -1
H20C_19 H 0.122314 0.543351 -0.023870 0.208 Uiso 0.5 1 calc R U P A -1
C21_19 C 0.4168(7) 0.5358(4) 0.1155(4) 0.105(5) Uani 0.5 1 d DG U P A -1
C22_19 C 0.4637(10) 0.5552(5) 0.1073(4) 0.107(5) Uani 0.5 1 d DG U P A -1
C23_19 C 0.4883(10) 0.5550(5) 0.0741(5) 0.111(6) Uani 0.5 1 d DG U P A -1
H23_19 H 0.520336 0.568253 0.068567 0.133 Uiso 0.5 1 calc R U P A -1
C24_19 C 0.4660(8) 0.5354(4) 0.0491(4) 0.117(6) Uani 0.5 1 d DG U P A -1
C25_19 C 0.4191(10) 0.5161(5) 0.0573(5) 0.112(7) Uani 0.5 1 d DG U P A -1
H25_19 H 0.403877 0.502684 0.040151 0.134 Uiso 0.5 1 calc R U P A -1
C26_19 C 0.3945(9) 0.5162(5) 0.0905(5) 0.107(5) Uani 0.5 1 d DG U P A -1
C27_19 C 0.4927(13) 0.5354(6) 0.0125(5) 0.124(7) Uani 0.5 1 d D U P A -1
C28_19 C 0.4422(18) 0.5437(11) -0.0131(9) 0.132(12) Uani 0.5 1 d D U P A -1
H28A_19 H 0.458049 0.543814 -0.036821 0.197 Uiso 0.5 1 calc R U P A -1
H28B_19 H 0.409812 0.528816 -0.011338 0.197 Uiso 0.5 1 calc R U P A -1
H28C_19 H 0.426487 0.563648 -0.007323 0.197 Uiso 0.5 1 calc R U P A -1
C29_19 C 0.5393(19) 0.5603(9) 0.0067(11) 0.129(12) Uani 0.5 1 d D U P A -1
H29A_19 H 0.554703 0.559141 -0.017088 0.194 Uiso 0.5 1 calc R U P A -1
H29B_19 H 0.520382 0.579966 0.010397 0.194 Uiso 0.5 1 calc R U P A -1
H29C_19 H 0.572472 0.557781 0.023169 0.194 Uiso 0.5 1 calc R U P A -1
C30_19 C 0.518(2) 0.5051(7) 0.0002(10) 0.133(13) Uani 0.5 1 d D U P A -1
H30A_19 H 0.533820 0.507278 -0.023392 0.200 Uiso 0.5 1 calc R U P A -1
H30B_19 H 0.549892 0.498662 0.015892 0.200 Uiso 0.5 1 calc R U P A -1
H30C_19 H 0.485596 0.490099 0.000190 0.200 Uiso 0.5 1 calc R U P A -1
C31_19 C 0.4263(10) 0.6105(3) 0.1707(7) 0.100(5) Uani 0.5 1 d DG U P A -1
C32_19 C 0.4753(11) 0.6080(3) 0.1485(7) 0.103(5) Uani 0.5 1 d DG U P A -1
C33_19 C 0.5004(11) 0.6337(4) 0.1339(6) 0.106(6) Uani 0.5 1 d DG U P A -1
H33_19 H 0.533847 0.631981 0.118703 0.127 Uiso 0.5 1 calc R U P A -1
C34_19 C 0.4766(11) 0.6618(3) 0.1415(7) 0.111(6) Uani 0.5 1 d DG U P A -1
C35_19 C 0.4276(11) 0.6643(3) 0.1637(7) 0.106(6) Uani 0.5 1 d DG U P A -1
H35_19 H 0.411355 0.683481 0.168936 0.128 Uiso 0.5 1 calc R U P A -1
C36_19 C 0.4025(9) 0.6386(4) 0.1783(7) 0.101(5) Uani 0.5 1 d DG U P A -1
C37_19 C 0.4952(15) 0.6902(5) 0.1230(7) 0.124(7) Uani 0.5 1 d D U P A -1
C38_19 C 0.548(2) 0.6857(10) 0.0968(12) 0.130(12) Uani 0.5 1 d D U P A -1
H38A_19 H 0.557468 0.704911 0.085817 0.195 Uiso 0.5 1 calc R U P A -1
H38B_19 H 0.583019 0.678051 0.109206 0.195 Uiso 0.5 1 calc R U P A -1
H38C_19 H 0.535605 0.671142 0.079003 0.195 Uiso 0.5 1 calc R U P A -1
C39_19 C 0.520(2) 0.7122(8) 0.1513(11) 0.133(13) Uani 0.5 1 d D U P A -1
H39A_19 H 0.532500 0.731002 0.140200 0.199 Uiso 0.5 1 calc R U P A -1
H39B_19 H 0.488352 0.716390 0.168327 0.199 Uiso 0.5 1 calc R U P A -1
H39C_19 H 0.554344 0.702938 0.162952 0.199 Uiso 0.5 1 calc R U P A -1
C40_19 C 0.445(2) 0.7071(10) 0.1027(13) 0.134(12) Uani 0.5 1 d D U P A -1
H40A_19 H 0.461922 0.725111 0.091752 0.201 Uiso 0.5 1 calc R U P A -1
H40B_19 H 0.428565 0.693828 0.084693 0.201 Uiso 0.5 1 calc R U P A -1
H40C_19 H 0.412930 0.712956 0.118730 0.201 Uiso 0.5 1 calc R U P A -1
O1_19 O 0.2810(9) 0.5835(4) 0.1801(5) 0.094(5) Uani 0.5 1 d D U P A -1
O2_19 O 0.2700(10) 0.5304(5) 0.1483(5) 0.099(7) Uani 0.5 1 d D U P A -1
O3_19 O 0.3895(9) 0.5351(5) 0.1490(5) 0.100(5) Uani 0.5 1 d D U P A -1
O4_19 O 0.3979(9) 0.5854(4) 0.1834(5) 0.093(5) Uani 0.5 1 d D U P A -1
S2_19 S 0.1657(5) 0.5732(2) 0.1399(3) 0.092(3) Uani 0.5 1 d D U P A -1
S3_19 S 0.3359(5) 0.4901(3) 0.0983(4) 0.105(3) Uani 0.5 1 d D U P A -1
S4_19 S 0.5075(10) 0.5722(2) 0.1410(3) 0.105(4) Uani 0.5 1 d D U P A -1
C1_16 C 0.1972(14) 0.4729(7) 0.1712(11) 0.098(7) Uani 0.5 1 d D U P A -1
H1_16 H 0.238090 0.477045 0.166085 0.117 Uiso 0.5 1 calc R U P A -1
C2_16 C 0.1090(12) 0.4780(5) 0.1887(11) 0.096(6) Uani 0.5 1 d D U P A -1
C3_16 C 0.1166(12) 0.4478(5) 0.1810(12) 0.107(6) Uani 0.5 1 d D U P A -1
C4_16 C 0.0792(11) 0.4213(5) 0.1758(12) 0.116(7) Uani 0.5 1 d D U P A -1
C5_16 C 0.0557(11) 0.4936(5) 0.2014(11) 0.098(7) Uani 0.5 1 d D U P A -1
N1_16 N 0.1738(13) 0.4456(6) 0.1660(9) 0.102(7) Uani 0.5 1 d D U P A -1
N2_16 N 0.1621(13) 0.4933(6) 0.1834(9) 0.091(7) Uani 0.5 1 d D U P A -1
O1_16 O 0.1040(13) 0.3979(5) 0.1625(8) 0.117(6) Uani 0.5 1 d D U P A -1
O2_16 O 0.0224(10) 0.4240(7) 0.1799(8) 0.127(11) Uani 0.5 1 d D U P A -1
O3_16 O 0.0088(12) 0.4778(5) 0.2074(8) 0.113(9) Uani 0.5 1 d D U P A -1
O4_16 O 0.0605(13) 0.5212(4) 0.2100(8) 0.107(9) Uani 0.5 1 d D U P A -1
C1_23 C 0.4748(12) 0.4375(6) 0.4352(6) 0.109(8) Uani 0.5 1 d D U P A -1
H1_23 H 0.434706 0.440406 0.442868 0.131 Uiso 0.5 1 calc R U P A -1
C2_23 C 0.5567(8) 0.4169(4) 0.4194(4) 0.107(6) Uani 0.5 1 d D U P A -1
C3_23 C 0.5664(8) 0.4468(4) 0.4179(3) 0.103(7) Uani 0.5 1 d D U P A -1
C4_23 C 0.6163(8) 0.4664(4) 0.4087(4) 0.103(7) Uani 0.5 1 d D U P A -1
C5_23 C 0.5924(7) 0.3900(4) 0.4124(5) 0.115(7) Uani 0.5 1 d D U P A -1
N1_23 N 0.5121(11) 0.4609(5) 0.4284(5) 0.105(7) Uani 0.5 1 d D U P A -1
N2_23 N 0.4975(12) 0.4109(5) 0.4306(5) 0.107(6) Uani 0.5 1 d D U P A -1
O1_23 O 0.6079(11) 0.4948(3) 0.4105(6) 0.107(9) Uani 0.5 1 d D U P A -1
O2_23 O 0.6659(8) 0.4546(5) 0.3991(5) 0.067(6) Uani 0.5 1 d D U P A -1
O3_23 O 0.6464(7) 0.3932(6) 0.4021(6) 0.126(10) Uani 0.5 1 d D U P A -1
O4_23 O 0.5666(7) 0.3645(4) 0.4169(6) 0.116(7) Uani 0.5 1 d D U P A -1
C1_24 C 0.500000 0.9169(5) 0.7543(4) 0.053(4) Uani 1 2 d DS TU P . .
H1_24 H 0.500000 0.935482 0.766455 0.063 Uiso 1 2 calc R U P B .
O1_24 O 0.500000 0.9166(3) 0.7212(3) 0.046(3) Uani 1 2 d DS TU P B .
N1_24 N 0.500000 0.8912(4) 0.7719(3) 0.050(3) Uani 1 2 d DS TU P B .
C2_24 C 0.500000 0.8926(6) 0.8095(4) 0.072(6) Uani 1 2 d DS TU P . .
H2A_24 H 0.500000 0.872188 0.818975 0.108 Uiso 1 2 calc R U P B .
H2B_24 H 0.535925 0.903324 0.817413 0.108 Uiso 0.5 1 calc R U P . .
H2C_24 H 0.464075 0.903324 0.817413 0.108 Uiso 0.5 1 calc R U P . .
C3_24 C 0.500000 0.8614(4) 0.7570(5) 0.063(5) Uani 1 2 d DS TU P . .
H3A_24 H 0.500000 0.846412 0.775600 0.095 Uiso 1 2 calc R U P B .
H3B_24 H 0.464075 0.858830 0.742574 0.095 Uiso 0.5 1 calc R U P . .
H3C_24 H 0.535925 0.858831 0.742574 0.095 Uiso 0.5 1 calc R U P . .
C1_22 C 0.1947(15) 0.4379(6) 0.4366(13) 0.106(8) Uani 0.5 1 d D U P A -1
H1_22 H 0.232864 0.441066 0.446949 0.127 Uiso 0.5 1 calc R U P A -1
C2_22 C 0.1053(13) 0.4468(5) 0.4228(12) 0.111(7) Uani 0.5 1 d D U P A -1
C3_22 C 0.1140(13) 0.4162(4) 0.4201(14) 0.113(7) Uani 0.5 1 d D U P A -1
C4_22 C 0.0786(14) 0.3889(5) 0.4158(14) 0.127(8) Uani 0.5 1 d D U P A -1
C5_22 C 0.0575(13) 0.4658(4) 0.4088(13) 0.111(8) Uani 0.5 1 d D U P A -1
N1_22 N 0.1735(13) 0.4103(5) 0.4313(11) 0.102(7) Uani 0.5 1 d D U P A -1
N2_22 N 0.1615(13) 0.4603(6) 0.4270(11) 0.105(7) Uani 0.5 1 d D U P A -1
O1_22 O 0.1041(15) 0.3637(4) 0.4222(11) 0.135(9) Uani 0.5 1 d D U P A -1
O2_22 O 0.0280(12) 0.3909(7) 0.4002(11) 0.146(12) Uani 0.5 1 d D U P A -1
O3_22 O 0.0102(12) 0.4529(5) 0.3971(7) 0.109(9) Uani 0.5 1 d D U P A -1
O4_22 O 0.0637(13) 0.4942(4) 0.4104(9) 0.118(10) Uani 0.5 1 d D U P A -1
C1_25 C 0.4745(13) 0.4707(7) 0.1706(12) 0.101(8) Uani 0.5 1 d D U P A -1
H1_25 H 0.436206 0.476585 0.162043 0.122 Uiso 0.5 1 calc R U P A -1
C2_25 C 0.5518(12) 0.4453(5) 0.1817(13) 0.111(7) Uani 0.5 1 d D U P A -1
C3_25 C 0.5658(11) 0.4749(5) 0.1891(12) 0.106(7) Uani 0.5 1 d D U P A -1
C4_25 C 0.6181(11) 0.4919(4) 0.2007(10) 0.100(8) Uani 0.5 1 d D U P A -1
C5_25 C 0.5909(12) 0.4198(6) 0.1740(15) 0.121(7) Uani 0.5 1 d D U P A -1
N1_25 N 0.5118(12) 0.4903(5) 0.1847(9) 0.103(7) Uani 0.5 1 d D U P A -1
N2_25 N 0.4929(14) 0.4431(5) 0.1689(9) 0.111(7) Uani 0.5 1 d D U P A -1
O1_25 O 0.6098(12) 0.5196(4) 0.2090(9) 0.112(9) Uani 0.5 1 d D U P A -1
O2_25 O 0.6646(10) 0.4771(5) 0.2103(7) 0.080(7) Uani 0.5 1 d D U P A -1
O3_25 O 0.6473(11) 0.4228(7) 0.1788(12) 0.137(11) Uani 0.5 1 d D U P A -1
O4_25 O 0.5666(15) 0.3960(5) 0.1616(11) 0.122(7) Uani 0.5 1 d D U P A -1
C1_21 C 0.3353(16) 0.4083(13) 0.1405(9) 0.124(9) Uani 0.5 1 d D U P A -1
H1_21 H 0.335346 0.417684 0.118292 0.149 Uiso 0.5 1 calc R U P A -1
C2_21 C 0.3659(10) 0.3944(12) 0.1904(7) 0.124(7) Uani 0.5 1 d D U P A -1
C3_21 C 0.3048(10) 0.3968(12) 0.1925(7) 0.127(7) Uani 0.5 1 d D U P A -1
C4_21 C 0.2554(11) 0.3872(12) 0.2150(6) 0.127(8) Uani 0.5 1 d D U P A -1
C5_21 C 0.4143(10) 0.3883(11) 0.2149(6) 0.122(7) Uani 0.5 1 d D U P A -1
N1_21 N 0.2846(14) 0.4022(10) 0.1575(7) 0.125(8) Uani 0.5 1 d D U P A -1
N2_21 N 0.3841(14) 0.4006(10) 0.1560(7) 0.124(8) Uani 0.5 1 d D U P A -1
O1_21 O 0.2020(10) 0.3888(8) 0.2026(7) 0.125(9) Uani 0.5 1 d D U P A -1
O2_21 O 0.2668(14) 0.3823(9) 0.2471(6) 0.131(9) Uani 0.5 1 d D U P A -1
O3_21 O 0.4004(13) 0.3811(7) 0.2460(5) 0.116(8) Uani 0.5 1 d D U P A -1
O4_21 O 0.4680(9) 0.3875(8) 0.2031(7) 0.125(9) Uani 0.5 1 d D U P A -1
C1_26 C 0.3385(15) 0.3685(12) 0.4437(8) 0.115(8) Uani 0.5 1 d D U P A -1
H1_26 H 0.339296 0.367552 0.468345 0.138 Uiso 0.5 1 calc R U P A -1
C2_26 C 0.3071(10) 0.3725(12) 0.3918(6) 0.116(7) Uani 0.5 1 d D U P A -1
C3_26 C 0.3681(10) 0.3724(11) 0.3895(6) 0.111(7) Uani 0.5 1 d D U P A -1
C4_26 C 0.4178(10) 0.3754(11) 0.3650(5) 0.114(7) Uani 0.5 1 d D U P A -1
C5_26 C 0.2589(10) 0.3724(13) 0.3661(6) 0.125(7) Uani 0.5 1 d D U P A -1
N1_26 N 0.3881(13) 0.3691(9) 0.4248(7) 0.115(8) Uani 0.5 1 d D U P A -1
N2_26 N 0.2887(13) 0.3692(9) 0.4264(7) 0.115(8) Uani 0.5 1 d D U P A -1
O1_26 O 0.4713(9) 0.3735(8) 0.3772(6) 0.116(8) Uani 0.5 1 d D U P A -1
O2_26 O 0.4064(12) 0.3738(8) 0.3325(5) 0.114(8) Uani 0.5 1 d D U P A -1
O3_26 O 0.2728(13) 0.3775(9) 0.3345(6) 0.132(9) Uani 0.5 1 d D U P A -1
O4_26 O 0.2050(10) 0.3689(9) 0.3769(7) 0.128(9) Uani 0.5 1 d D U P A -1
C1_41 C 0.5179(8) 1.0139(3) 0.4534(4) 0.042(5) Uani 0.5 1 d D U P C -1
H1_41 H 0.562204 1.016517 0.450382 0.051 Uiso 0.5 1 calc R U P C -1
C2_41 C 0.4892(15) 1.0444(3) 0.4449(6) 0.052(9) Uani 0.5 1 d D U P C -1
H2A_41 H 0.501855 1.059312 0.462095 0.078 Uiso 0.5 1 calc R U P C -1
H2B_41 H 0.501978 1.050882 0.421673 0.078 Uiso 0.5 1 calc R U P C -1
H2C_41 H 0.445355 1.042456 0.445346 0.078 Uiso 0.5 1 calc R U P C -1
C3_41 C 0.508(2) 1.0019(5) 0.4902(3) 0.048(9) Uani 0.5 1 d D U P C -1
H3A_41 H 0.521201 1.017175 0.507078 0.072 Uiso 0.5 1 calc R U P C -1
H3B_41 H 0.465887 0.997319 0.493741 0.072 Uiso 0.5 1 calc R U P C -1
H3C_41 H 0.532327 0.983620 0.493502 0.072 Uiso 0.5 1 calc R U P C -1
O1_41 O 0.500000 0.9924(3) 0.4288(3) 0.041(3) Uani 1 2 d DS TU P . .
C1_27 C 0.4878(19) 0.3283(6) 0.1513(9) 0.145(9) Uani 0.5 1 d D U P A -1
H1_27 H 0.447471 0.318842 0.154677 0.174 Uiso 0.5 1 calc R U P A -1
C2_27 C 0.516(3) 0.3311(11) 0.1875(10) 0.174(15) Uani 0.5 1 d D U P A -1
H2A_27 H 0.523347 0.310918 0.196991 0.261 Uiso 0.5 1 calc R U P A -1
H2B_27 H 0.554293 0.341910 0.185769 0.261 Uiso 0.5 1 calc R U P A -1
H2C_27 H 0.488836 0.342063 0.202915 0.261 Uiso 0.5 1 calc R U P A -1
C3_27 C 0.521(3) 0.3090(9) 0.1244(13) 0.176(16) Uani 0.5 1 d D U P A -1
H3A_27 H 0.528223 0.288932 0.134126 0.264 Uiso 0.5 1 calc R U P A -1
H3B_27 H 0.496380 0.307186 0.103394 0.264 Uiso 0.5 1 calc R U P A -1
H3C_27 H 0.559353 0.318453 0.118605 0.264 Uiso 0.5 1 calc R U P A -1
O1_27 O 0.4772(16) 0.3571(6) 0.1375(9) 0.135(7) Uani 0.5 1 d D U P A -1
C1_28 C 0.5030(19) 0.4187(8) 0.0819(10) 0.170(9) Uani 0.5 1 d D U P A -1
H1_28 H 0.536386 0.432917 0.087491 0.204 Uiso 0.5 1 calc R U P A -1
C2_28 C 0.532(3) 0.3919(12) 0.0629(13) 0.189(16) Uani 0.5 1 d D U P A -1
H2A_28 H 0.547882 0.398718 0.040546 0.284 Uiso 0.5 1 calc R U P A -1
H2B_28 H 0.564078 0.383577 0.077082 0.284 Uiso 0.5 1 calc R U P A -1
H2C_28 H 0.501137 0.376424 0.058810 0.284 Uiso 0.5 1 calc R U P A -1
C3_28 C 0.455(3) 0.4371(13) 0.0626(13) 0.181(15) Uani 0.5 1 d D U P A -1
H3A_28 H 0.471329 0.443949 0.040302 0.271 Uiso 0.5 1 calc R U P A -1
H3B_28 H 0.419605 0.424610 0.058568 0.271 Uiso 0.5 1 calc R U P A -1
H3C_28 H 0.443888 0.454627 0.076694 0.271 Uiso 0.5 1 calc R U P A -1
O1_28 O 0.4796(18) 0.4090(8) 0.1140(8) 0.148(8) Uani 0.5 1 d D U P A -1
C1_29 C 0.5244(17) 0.3480(7) 0.5071(8) 0.149(9) Uani 0.5 1 d D U P A -1
H1_29 H 0.482500 0.347041 0.516383 0.178 Uiso 0.5 1 calc R U P A -1
C2_29 C 0.547(3) 0.3153(6) 0.5053(14) 0.174(14) Uani 0.5 1 d D U P A -1
H2A_29 H 0.550057 0.307107 0.528842 0.261 Uiso 0.5 1 calc R U P A -1
H2B_29 H 0.518604 0.303244 0.491726 0.261 Uiso 0.5 1 calc R U P A -1
H2C_29 H 0.586473 0.314871 0.494139 0.261 Uiso 0.5 1 calc R U P A -1
C3_29 C 0.558(3) 0.3702(10) 0.5306(9) 0.140(13) Uani 0.5 1 d D U P A -1
H3A_29 H 0.561341 0.361841 0.554067 0.209 Uiso 0.5 1 calc R U P A -1
H3B_29 H 0.598726 0.373498 0.521213 0.209 Uiso 0.5 1 calc R U P A -1
H3C_29 H 0.536626 0.389327 0.531358 0.209 Uiso 0.5 1 calc R U P A -1
O1_29 O 0.5200(17) 0.3598(6) 0.4735(8) 0.135(7) Uani 0.5 1 d D U P A -1
C1_30 C 0.4769(15) 0.3052(8) 0.3948(8) 0.142(9) Uani 0.5 1 d D U P A -1
H1_30 H 0.476872 0.319744 0.374990 0.171 Uiso 0.5 1 calc R U P A -1
C2_30 C 0.5326(17) 0.2853(10) 0.3901(15) 0.145(14) Uani 0.5 1 d D U P A -1
H2A_30 H 0.528314 0.273300 0.368934 0.217 Uiso 0.5 1 calc R U P A -1
H2B_30 H 0.568409 0.298044 0.388252 0.217 Uiso 0.5 1 calc R U P A -1
H2C_30 H 0.536738 0.271915 0.410196 0.217 Uiso 0.5 1 calc R U P A -1
C3_30 C 0.4152(15) 0.2899(12) 0.3947(18) 0.169(15) Uani 0.5 1 d D U P A -1
H3A_30 H 0.410891 0.277867 0.373480 0.254 Uiso 0.5 1 calc R U P A -1
H3B_30 H 0.411597 0.276815 0.415039 0.254 Uiso 0.5 1 calc R U P A -1
H3C_30 H 0.383625 0.305252 0.395360 0.254 Uiso 0.5 1 calc R U P A -1
O1_30 O 0.4830(17) 0.3225(6) 0.4252(8) 0.129(7) Uani 0.5 1 d D U P A -1
C1_31 C 0.1984(19) 0.3304(7) 0.1533(9) 0.151(9) Uani 0.5 1 d D U P A -1
H1_31 H 0.236538 0.320954 0.145018 0.181 Uiso 0.5 1 calc R U P A -1
C2_31 C 0.206(3) 0.3349(12) 0.1927(9) 0.180(15) Uani 0.5 1 d D U P A -1
H2A_31 H 0.208329 0.315188 0.204059 0.270 Uiso 0.5 1 calc R U P A -1
H2B_31 H 0.242953 0.346155 0.197188 0.270 Uiso 0.5 1 calc R U P A -1
H2C_31 H 0.171546 0.346040 0.201801 0.270 Uiso 0.5 1 calc R U P A -1
C3_31 C 0.147(3) 0.3101(10) 0.1405(14) 0.167(14) Uani 0.5 1 d D U P A -1
H3A_31 H 0.150080 0.290490 0.152133 0.251 Uiso 0.5 1 calc R U P A -1
H3B_31 H 0.108703 0.319406 0.145862 0.251 Uiso 0.5 1 calc R U P A -1
H3C_31 H 0.151008 0.307239 0.115336 0.251 Uiso 0.5 1 calc R U P A -1
O1_31 O 0.195(2) 0.3585(7) 0.1368(8) 0.136(7) Uani 0.5 1 d D U P A -1
C1_32 C 0.1827(18) 0.4236(7) 0.0699(7) 0.140(7) Uani 0.5 1 d D U P A -1
H1_32 H 0.222352 0.424322 0.057840 0.168 Uiso 0.5 1 calc R U P A -1
C2_32 C 0.143(3) 0.4016(10) 0.0496(10) 0.140(7) Uani 0.5 1 d D U P A -1
H2A_32 H 0.135394 0.409564 0.026248 0.210 Uiso 0.5 1 calc R U P A -1
H2B_32 H 0.162625 0.382063 0.047947 0.210 Uiso 0.5 1 calc R U P A -1
H2C_32 H 0.104180 0.399249 0.061752 0.210 Uiso 0.5 1 calc R U P A -1
C3_32 C 0.160(3) 0.4561(7) 0.0730(13) 0.140(7) Uani 0.5 1 d D U P A -1
H3A_32 H 0.152677 0.464281 0.049765 0.210 Uiso 0.5 1 calc R U P A -1
H3B_32 H 0.122365 0.456354 0.086333 0.210 Uiso 0.5 1 calc R U P A -1
H3C_32 H 0.190062 0.468354 0.084959 0.210 Uiso 0.5 1 calc R U P A -1
O1_32 O 0.1928(19) 0.4121(7) 0.1036(7) 0.134(6) Uani 0.5 1 d D U P A -1
C1_33 C 0.2139(18) 0.3769(7) 0.5091(10) 0.148(9) Uani 0.5 1 d D U P A -1
H1_33 H 0.235860 0.395065 0.500702 0.178 Uiso 0.5 1 calc R U P A -1
C2_33 C 0.157(3) 0.3883(14) 0.5274(14) 0.175(15) Uani 0.5 1 d D U P A -1
H2A_33 H 0.168412 0.399818 0.548064 0.263 Uiso 0.5 1 calc R U P A -1
H2B_33 H 0.134418 0.401224 0.511469 0.263 Uiso 0.5 1 calc R U P A -1
H2C_33 H 0.132143 0.371144 0.534254 0.263 Uiso 0.5 1 calc R U P A -1
C3_33 C 0.259(2) 0.3588(12) 0.5310(13) 0.155(14) Uani 0.5 1 d D U P A -1
H3A_33 H 0.269698 0.370388 0.551730 0.233 Uiso 0.5 1 calc R U P A -1
H3B_33 H 0.240339 0.339731 0.538109 0.233 Uiso 0.5 1 calc R U P A -1
H3C_33 H 0.294826 0.354707 0.517247 0.233 Uiso 0.5 1 calc R U P A -1
O1_33 O 0.1981(19) 0.3603(8) 0.4794(9) 0.140(7) Uani 0.5 1 d D U P A -1
C1_34 C 0.2510(18) 0.3072(9) 0.4167(10) 0.167(10) Uani 0.5 1 d D U P A -1
H1_34 H 0.274249 0.319977 0.400120 0.201 Uiso 0.5 1 calc R U P A -1
C2_34 C 0.292(2) 0.3013(13) 0.4479(16) 0.178(15) Uani 0.5 1 d D U P A -1
H2A_34 H 0.326908 0.289273 0.440363 0.266 Uiso 0.5 1 calc R U P A -1
H2B_34 H 0.306372 0.320466 0.457356 0.266 Uiso 0.5 1 calc R U P A -1
H2C_34 H 0.270134 0.290267 0.465821 0.266 Uiso 0.5 1 calc R U P A -1
C3_34 C 0.229(3) 0.2799(11) 0.3959(15) 0.181(15) Uani 0.5 1 d D U P A -1
H3A_34 H 0.263310 0.267840 0.388358 0.271 Uiso 0.5 1 calc R U P A -1
H3B_34 H 0.202547 0.267555 0.410546 0.271 Uiso 0.5 1 calc R U P A -1
H3C_34 H 0.206427 0.286787 0.375474 0.271 Uiso 0.5 1 calc R U P A -1
O1_34 O 0.2014(19) 0.3243(8) 0.4274(11) 0.151(7) Uani 0.5 1 d D U P A -1
C1_35 C 0.3477(16) 0.5117(7) 0.2279(7) 0.114(8) Uani 0.5 1 d D U P A -1
H1_35 H 0.314776 0.497578 0.221256 0.136 Uiso 0.5 1 calc R U P A -1
C2_35 C 0.405(2) 0.4984(12) 0.2122(12) 0.139(13) Uani 0.5 1 d D U P A -1
H2A_35 H 0.414545 0.479363 0.223846 0.209 Uiso 0.5 1 calc R U P A -1
H2B_35 H 0.399000 0.494767 0.187362 0.209 Uiso 0.5 1 calc R U P A -1
H2C_35 H 0.438398 0.512519 0.215438 0.209 Uiso 0.5 1 calc R U P A -1
C3_35 C 0.343(2) 0.5153(11) 0.2674(7) 0.126(12) Uani 0.5 1 d D U P A -1
H3A_35 H 0.352468 0.496100 0.278662 0.188 Uiso 0.5 1 calc R U P A -1
H3B_35 H 0.370818 0.530772 0.275308 0.188 Uiso 0.5 1 calc R U P A -1
H3C_35 H 0.301651 0.521150 0.273528 0.188 Uiso 0.5 1 calc R U P A -1
O1_35 O 0.3339(14) 0.5389(6) 0.2115(7) 0.098(6) Uani 0.5 1 d D U P A -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
Ag1 O1 2.545(12) . ?
Ag1 S2_1 2.589(4) 3_655 ?
Ag1 S2_1 2.589(4) . ?
Ag1 S3_3 2.896(5) . ?
Ag2 O1 2.545(13) . ?
Ag2 S1_1 2.559(4) 3_655 ?
Ag2 S1_1 2.559(4) . ?
Ag2 S1_2 2.930(6) . ?
Ag3 O4_1 2.545(8) . ?
Ag3 O4_1 2.545(8) 3_655 ?
Ag3 S4_1 2.876(3) 3_655 ?
Ag3 S4_1 2.876(3) . ?
Ag3 S1_2 2.946(6) . ?
Ag3 Ti3 3.293(4) . ?
Ag4 O2_1 2.500(8) . ?
Ag4 O2_1 2.500(8) 3_655 ?
Ag4 S3_1 2.841(4) 3_655 ?
Ag4 S3_1 2.841(4) . ?
Ag4 Ti2 3.282(4) . ?
Ag5 N2_4 2.201(13) . ?
Ag5 S3_1 2.488(4) . ?
Ag5 S2_3 2.581(4) . ?
Ag6 N2_5 2.246(13) . ?
Ag6 S4_1 2.507(3) . ?
Ag6 S2_2 2.573(4) . ?
O1 Ti1 1.869(10) . ?
O1 Ti1 1.869(10) 3_655 ?
O2 Ti1 1.874(10) . ?
O2 Ti1 1.874(10) 3_655 ?
O3 Na2 2.27(4) . ?
Ti1 O3_1 1.930(8) . ?
Ti1 O1_1 1.979(8) . ?
Ti1 O4_1 1.991(8) . ?
Ti1 O2_1 2.017(8) . ?
Ti1 Ti1 2.825(5) 3_655 ?
Ti2 O1_41 1.809(11) . ?
Ti2 O1_3 1.936(9) . ?
Ti2 O1_3 1.936(9) 3_655 ?
Ti2 O2_3 1.975(10) 3_655 ?
Ti2 O2_3 1.975(10) . ?
Ti2 O1_8 2.127(14) . ?
Ti3 O1_15 1.813(12) . ?
Ti3 O2_2 1.940(9) . ?
Ti3 O2_2 1.940(9) 3_655 ?
Ti3 O1_2 1.985(9) . ?
Ti3 O1_2 1.985(9) 3_655 ?
Ti3 O1_24 2.153(13) . ?
Ti4 O1_11 1.793(13) . ?
Ti4 O1_10 1.812(11) . ?
Ti4 O1_7 2.029(15) . ?
Ti4 O1_4 2.034(12) . ?
Ti4 N1_7 2.146(19) . ?
Ti4 N1_4 2.161(14) . ?
Ti5 O1_13 1.783(10) . ?
Ti5 O1_12 1.821(15) . ?
Ti5 O1_6 2.026(14) . ?
Ti5 O1_5 2.044(12) . ?
Ti5 N1_6 2.201(17) . ?
Ti5 N1_5 2.205(14) . ?
Na2 O2_7 2.267(16) 3_655 ?
Na2 O2_7 2.267(16) . ?
Na2 O2_6 2.294(16) 3_655 ?
Na2 O2_6 2.294(16) . ?
Na1_14 O3_26 2.16(3) . ?
Na1_14 O2_21 2.26(3) . ?
Na1_14 O3_21 2.31(2) . ?
Na1_14 O2_26 2.31(2) . ?
Ag1_14 O5_14 2.52(2) . ?
Ag1_14 S1_17 2.585(11) . ?
Ag1_14 S4_9 2.605(12) . ?
Ag1_14 S1_18 2.895(10) . ?
Ag2_14 O11_14 2.51(3) . ?
Ag2_14 O4_9 2.532(15) . ?
Ag2_14 O4_17 2.543(15) . ?
Ag2_14 S4_17 2.837(11) . ?
Ag2_14 S1_9 2.855(10) . ?
Ag2_14 Ti4_14 3.294(9) . ?
Ag3_14 O2_17 2.492(14) . ?
Ag3_14 O1_35 2.50(3) . ?
Ag3_14 O2_9 2.545(15) . ?
Ag3_14 S2_9 2.851(11) . ?
Ag3_14 S3_17 2.916(11) . ?
Ag3_14 S1_19 2.945(14) . ?
Ag3_14 Ti3_14 3.270(9) . ?
Ag4_14 O5_14 2.55(2) . ?
Ag4_14 S2_17 2.557(11) . ?
Ag4_14 S3_9 2.581(12) . ?
Ag4_14 S1_19 2.921(11) . ?
Ag5_14 N2_16 2.19(2) . ?
Ag5_14 S2_9 2.499(9) . ?
Ag5_14 S2_19 2.517(12) . ?
Ag6_14 N2_22 2.22(2) . ?
Ag6_14 S1_9 2.491(9) . ?
Ag6_14 S4_18 2.558(10) . ?
Ag7_14 N1_25 2.23(2) . ?
Ag7_14 S4_19 2.492(11) . ?
Ag7_14 S3_17 2.512(9) . ?
Ag8_14 N1_23 2.17(2) . ?
Ag8_14 S4_17 2.549(11) . ?
Ag8_14 S2_18 2.549(10) . ?
O6_14 Ti2_14 1.85(3) . ?
O6_14 Ti1_14 1.87(3) . ?
O11_14 Ti4_14 1.982(14) . ?
O5_14 Ti2_14 1.85(3) . ?
O5_14 Ti1_14 1.96(3) . ?
O1_14 Ti4_14 2.23(3) . ?
O3_14 Ti3_14 1.999(14) . ?
Ti1_14 O1_9 1.845(15) . ?
Ti1_14 O3_9 1.914(17) . ?
Ti1_14 O4_9 2.014(15) . ?
Ti1_14 O2_9 2.021(14) . ?
Ti1_14 Ti2_14 2.836(11) . ?
Ti2_14 O3_17 1.867(15) . ?
Ti2_14 O1_17 1.915(14) . ?
Ti2_14 O4_17 2.013(15) . ?
Ti2_14 O2_17 2.027(14) . ?
Ti3_14 O3_19 1.68(2) . ?
Ti3_14 O1_35 1.78(3) . ?
Ti3_14 O1_19 1.803(18) . ?
Ti3_14 O4_19 1.947(19) . ?
Ti3_14 O2_19 2.06(2) . ?
Ti4_14 O3_18 1.569(15) . ?
Ti4_14 O1_18 1.699(15) . ?
Ti4_14 O4_18 2.060(16) . ?
Ti4_14 O2_18 2.062(16) . ?
Ti5_14 O1_31 1.83(3) . ?
Ti5_14 O1_32 1.91(3) . ?
Ti5_14 O1_16 1.92(3) . ?
Ti5_14 O1_21 2.08(3) . ?
Ti5_14 N1_21 2.19(3) . ?
Ti5_14 N1_16 2.23(3) . ?
Ti6_14 O1_28 1.47(3) . ?
Ti6_14 O1_27 1.82(3) . ?
Ti6_14 O4_25 1.98(4) . ?
Ti6_14 O4_21 2.12(3) . ?
Ti6_14 N2_21 2.16(3) . ?
Ti6_14 N2_25 2.21(2) . ?
Ti7_14 O1_30 1.74(3) . ?
Ti7_14 O1_29 1.94(3) . ?
Ti7_14 O4_23 1.998(14) . ?
Ti7_14 O1_26 2.07(3) . ?
Ti7_14 N1_26 2.07(3) . ?
Ti7_14 N2_23 2.24(2) . ?
Ti8_14 O1_34 1.62(3) . ?
Ti8_14 O1_33 1.86(4) . ?
Ti8_14 O1_22 2.01(3) . ?
Ti8_14 O4_26 2.14(3) . ?
Ti8_14 N2_26 2.18(3) . ?
Ti8_14 N1_22 2.26(3) . ?
S1_1 C1_1 1.768(7) . ?
S1_1 C36_1 1.784(6) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 C7_1 1.522(7) . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C5_1 S2_1 1.793(7) . ?
C6_1 O1_1 1.321(9) . ?
C7_1 C9_1 1.539(9) . ?
C7_1 C8_1 1.546(9) . ?
C7_1 C10_1 1.549(9) . ?
C11_1 O2_1 1.360(9) . ?
C11_1 C12_1 1.3900 . ?
C11_1 C16_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C12_1 S2_1 1.787(6) . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C17_1 1.518(7) . ?
C15_1 C16_1 1.3900 . ?
C16_1 S3_1 1.763(6) . ?
C17_1 C18_1 1.516(9) . ?
C17_1 C20_1 1.522(9) . ?
C17_1 C19_1 1.524(9) . ?
C21_1 O3_1 1.385(9) . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C22_1 S4_1 1.778(6) . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C24_1 C27_1 1.524(7) . ?
C25_1 C26_1 1.3900 . ?
C26_1 S3_1 1.774(6) . ?
C27_1 C28_1 1.529(10) . ?
C27_1 C30_1 1.534(10) . ?
C27_1 C29_1 1.534(10) . ?
C31_1 O4_1 1.370(9) . ?
C31_1 C32_1 1.3900 . ?
C31_1 C36_1 1.3900 . ?
C32_1 C33_1 1.3900 . ?
C32_1 S4_1 1.768(6) . ?
C33_1 C34_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C34_1 C37_1 1.504(7) . ?
C35_1 C36_1 1.3900 . ?
C37_1 C38_1 1.556(11) . ?
C37_1 C40_1 1.558(11) . ?
C37_1 C39_1 1.562(11) . ?
O1_2 C1_2 1.357(11) . ?
O2_2 C11_2 1.357(10) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 S1_2 1.767(7) . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C7_2 1.596(17) . ?
C5_2 C6_2 1.3900 . ?
C6_2 S2_2 1.786(9) . ?
C7_2 C9_2 1.533(12) . ?
C7_2 C8_2 1.537(12) . ?
C7_2 C10_2 1.549(12) . ?
C11_2 C12_2 1.3900 . ?
C11_2 C16_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C12_2 S2_2 1.782(7) . ?
C13_2 C14_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C14_2 C17_2 1.639(15) . ?
C15_2 C16_2 1.3900 . ?
C16_2 S3_2 1.786(8) . ?
C17_2 C20_2 1.506(12) . ?
C17_2 C19_2 1.509(12) . ?
C17_2 C18_2 1.515(12) . ?
C1_3 O1_3 1.385(10) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C2_3 S1_3 1.803(7) . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C7_3 1.580(13) . ?
C5_3 C6_3 1.3900 . ?
C6_3 S2_3 1.791(7) . ?
C7_3 C8_3 1.528(11) . ?
C7_3 C9_3 1.536(11) . ?
C7_3 C10_3 1.537(11) . ?
C11_3 O2_3 1.353(11) . ?
C11_3 C12_3 1.3900 . ?
C11_3 C16_3 1.3900 . ?
C12_3 C13_3 1.3900 . ?
C12_3 S2_3 1.774(8) . ?
C13_3 C14_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 C17_3 1.589(17) . ?
C15_3 C16_3 1.3900 . ?
C16_3 S3_3 1.767(7) . ?
C17_3 C18_3 1.509(12) . ?
C17_3 C19_3 1.516(12) . ?
C17_3 C20_3 1.519(12) . ?
C1_4 N2_4 1.270(16) . ?
C1_4 N1_4 1.340(16) . ?
C2_4 C3_4 1.371(15) . ?
C2_4 N2_4 1.399(14) . ?
C2_4 C5_4 1.454(12) . ?
C3_4 N1_4 1.430(15) . ?
C3_4 C4_4 1.462(12) . ?
C4_4 O1_4 1.277(9) . ?
C4_4 O2_4 1.281(9) . ?
C5_4 O4_4 1.266(9) . ?
C5_4 O3_4 1.289(9) . ?
C1_5 N2_5 1.300(17) . ?
C1_5 N1_5 1.311(17) . ?
C2_5 N2_5 1.387(14) . ?
C2_5 C3_5 1.389(15) . ?
C2_5 C5_5 1.459(12) . ?
C3_5 N1_5 1.418(16) . ?
C3_5 C4_5 1.458(12) . ?
C4_5 O2_5 1.278(9) . ?
C4_5 O1_5 1.279(9) . ?
C5_5 O4_5 1.279(9) . ?
C5_5 O3_5 1.283(9) . ?
O1_6 C1_6 1.29(2) . ?
C1_6 O2_6 1.28(2) . ?
C1_6 C2_6 1.48(3) . ?
C2_6 N1_6 1.35(2) . ?
C2_6 C2_6 1.36(4) 3_655 ?
C3_6 N1_6 1.28(2) . ?
C3_6 N1_6 1.28(2) 3_655 ?
C1_7 N1_7 1.33(2) 3_655 ?
C1_7 N1_7 1.33(2) . ?
C2_7 N1_7 1.36(2) . ?
C2_7 C2_7 1.47(4) 3_655 ?
C2_7 C3_7 1.50(3) . ?
C3_7 O2_7 1.25(2) . ?
C3_7 O1_7 1.27(3) . ?
C1_10 O1_10 1.407(12) . ?
C1_10 C3_10 1.527(8) . ?
C1_10 C2_10 1.531(8) . ?
C1_11 O1_11 1.405(12) . ?
C1_11 C2_11 1.533(8) . ?
C1_11 C3_11 1.534(8) . ?
C1_8 O1_8 1.26(2) . ?
C1_8 N1_8 1.35(2) . ?
N1_8 C3_8 1.43(2) . ?
N1_8 C2_8 1.452(19) . ?
C1_12 O1_12 1.405(13) . ?
C1_12 C3_12 1.532(8) . ?
C1_12 C2_12 1.535(9) . ?
C1_13 O1_13 1.410(12) . ?
C1_13 C2_13 1.528(8) . ?
C1_13 C3_13 1.536(8) . ?
C1_15 O1_15 1.406(13) . ?
C1_15 C3_15 1.533(8) . ?
C1_15 C2_15 1.538(9) . ?
S1_9 C1_9 1.768(9) . ?
S1_9 C36_9 1.786(8) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C2_9 C3_9 1.3900 . ?
C3_9 C4_9 1.3900 . ?
C3_9 C7_9 1.520(8) . ?
C4_9 C5_9 1.3900 . ?
C5_9 C6_9 1.3900 . ?
C5_9 S2_9 1.791(9) . ?
C6_9 O1_9 1.329(10) . ?
C7_9 C9_9 1.541(9) . ?
C7_9 C8_9 1.548(9) . ?
C7_9 C10_9 1.548(9) . ?
C11_9 O2_9 1.357(10) . ?
C11_9 C12_9 1.3900 . ?
C11_9 C16_9 1.3900 . ?
C12_9 C13_9 1.3900 . ?
C12_9 S2_9 1.789(8) . ?
C13_9 C14_9 1.3900 . ?
C14_9 C15_9 1.3900 . ?
C14_9 C17_9 1.515(8) . ?
C15_9 C16_9 1.3900 . ?
C16_9 S3_9 1.765(8) . ?
C17_9 C18_9 1.518(10) . ?
C17_9 C19_9 1.521(10) . ?
C17_9 C20_9 1.522(9) . ?
C21_9 O3_9 1.390(10) . ?
C21_9 C22_9 1.3900 . ?
C21_9 C26_9 1.3900 . ?
C22_9 C23_9 1.3900 . ?
C22_9 S4_9 1.780(8) . ?
C23_9 C24_9 1.3900 . ?
C24_9 C25_9 1.3900 . ?
C24_9 C27_9 1.522(8) . ?
C25_9 C26_9 1.3900 . ?
C26_9 S3_9 1.780(8) . ?
C27_9 C28_9 1.531(10) . ?
C27_9 C29_9 1.533(10) . ?
C27_9 C30_9 1.534(10) . ?
C31_9 O4_9 1.370(11) . ?
C31_9 C32_9 1.3900 . ?
C31_9 C36_9 1.3900 . ?
C32_9 C33_9 1.3900 . ?
C32_9 S4_9 1.773(8) . ?
C33_9 C34_9 1.3900 . ?
C34_9 C35_9 1.3900 . ?
C34_9 C37_9 1.508(8) . ?
C35_9 C36_9 1.3900 . ?
C37_9 C38_9 1.555(12) . ?
C37_9 C40_9 1.560(12) . ?
C37_9 C39_9 1.560(12) . ?
S1_17 C1_17 1.770(8) . ?
S1_17 C36_17 1.786(8) . ?
C1_17 C2_17 1.3900 . ?
C1_17 C6_17 1.3900 . ?
C2_17 C3_17 1.3900 . ?
C3_17 C4_17 1.3900 . ?
C3_17 C7_17 1.523(7) . ?
C4_17 C5_17 1.3900 . ?
C5_17 C6_17 1.3900 . ?
C5_17 S2_17 1.790(8) . ?
C6_17 O1_17 1.326(10) . ?
C7_17 C9_17 1.539(9) . ?
C7_17 C10_17 1.548(9) . ?
C7_17 C8_17 1.550(9) . ?
C11_17 O2_17 1.356(10) . ?
C11_17 C12_17 1.3900 . ?
C11_17 C16_17 1.3900 . ?
C12_17 C13_17 1.3900 . ?
C12_17 S2_17 1.788(8) . ?
C13_17 C14_17 1.3900 . ?
C14_17 C15_17 1.3900 . ?
C14_17 C17_17 1.515(8) . ?
C15_17 C16_17 1.3900 . ?
C16_17 S3_17 1.765(8) . ?
C17_17 C18_17 1.517(10) . ?
C17_17 C19_17 1.522(10) . ?
C17_17 C20_17 1.522(10) . ?
C21_17 O3_17 1.390(10) . ?
C21_17 C22_17 1.3900 . ?
C21_17 C26_17 1.3900 . ?
C22_17 C23_17 1.3900 . ?
C22_17 S4_17 1.783(8) . ?
C23_17 C24_17 1.3900 . ?
C24_17 C25_17 1.3900 . ?
C24_17 C27_17 1.523(7) . ?
C25_17 C26_17 1.3900 . ?
C26_17 S3_17 1.782(8) . ?
C27_17 C28_17 1.533(10) . ?
C27_17 C29_17 1.533(10) . ?
C27_17 C30_17 1.534(10) . ?
C31_17 O4_17 1.370(11) . ?
C31_17 C32_17 1.3900 . ?
C31_17 C36_17 1.3900 . ?
C32_17 C33_17 1.3900 . ?
C32_17 S4_17 1.769(8) . ?
C33_17 C34_17 1.3900 . ?
C34_17 C35_17 1.3900 . ?
C34_17 C37_17 1.503(8) . ?
C35_17 C36_17 1.3900 . ?
C37_17 C38_17 1.555(12) . ?
C37_17 C40_17 1.559(12) . ?
C37_17 C39_17 1.563(12) . ?
S1_18 C1_18 1.770(9) . ?
S1_18 C36_18 1.794(8) . ?
C1_18 C2_18 1.388(5) . ?
C1_18 C6_18 1.388(5) . ?
C2_18 C3_18 1.391(5) . ?
C3_18 C4_18 1.389(5) . ?
C3_18 C7_18 1.520(8) . ?
C4_18 C5_18 1.392(5) . ?
C5_18 C6_18 1.393(5) . ?
C5_18 S2_18 1.793(9) . ?
C6_18 O1_18 1.332(10) . ?
C7_18 C9_18 1.539(9) . ?
C7_18 C10_18 1.547(9) . ?
C7_18 C8_18 1.551(9) . ?
C11_18 O2_18 1.357(10) . ?
C11_18 C12_18 1.390(5) . ?
C11_18 C16_18 1.394(5) . ?
C12_18 C13_18 1.391(5) . ?
C12_18 S2_18 1.787(8) . ?
C13_18 C14_18 1.390(5) . ?
C14_18 C15_18 1.390(5) . ?
C14_18 C17_18 1.517(8) . ?
C15_18 C16_18 1.393(5) . ?
C16_18 S3_18 1.773(8) . ?
C17_18 C18_18 1.518(10) . ?
C17_18 C19_18 1.521(10) . ?
C17_18 C20_18 1.522(9) . ?
C21_18 C26_18 1.389(5) . ?
C21_18 C22_18 1.394(5) . ?
C21_18 O3_18 1.395(10) . ?
C22_18 C23_18 1.394(5) . ?
C22_18 S4_18 1.790(8) . ?
C23_18 C24_18 1.387(5) . ?
C24_18 C25_18 1.392(5) . ?
C24_18 C27_18 1.523(8) . ?
C25_18 C26_18 1.388(5) . ?
C26_18 S3_18 1.783(8) . ?
C27_18 C29_18 1.531(10) . ?
C27_18 C30_18 1.535(10) . ?
C27_18 C28_18 1.536(10) . ?
C31_18 O4_18 1.369(11) . ?
C31_18 C32_18 1.389(5) . ?
C31_18 C36_18 1.397(5) . ?
C32_18 C33_18 1.392(5) . ?
C32_18 S4_18 1.771(8) . ?
C33_18 C34_18 1.389(5) . ?
C34_18 C35_18 1.390(5) . ?
C34_18 C37_18 1.503(8) . ?
C35_18 C36_18 1.393(5) . ?
C37_18 C38_18 1.557(12) . ?
C37_18 C40_18 1.559(12) . ?
C37_18 C39_18 1.562(12) . ?
S1_19 C1_19 1.770(13) . ?
S1_19 C36_19 1.795(12) . ?
C1_19 C2_19 1.3900 . ?
C1_19 C6_19 1.3900 . ?
C2_19 C3_19 1.3900 . ?
C3_19 C4_19 1.3900 . ?
C3_19 C7_19 1.523(14) . ?
C4_19 C5_19 1.3900 . ?
C5_19 C6_19 1.3900 . ?
C5_19 S2_19 1.774(13) . ?
C6_19 O1_19 1.362(15) . ?
C7_19 C9_19 1.543(12) . ?
C7_19 C10_19 1.544(12) . ?
C7_19 C8_19 1.549(12) . ?
C11_19 O2_19 1.358(15) . ?
C11_19 C12_19 1.3900 . ?
C11_19 C16_19 1.3900 . ?
C12_19 C13_19 1.3900 . ?
C12_19 S2_19 1.789(12) . ?
C13_19 C14_19 1.3900 . ?
C14_19 C15_19 1.3900 . ?
C14_19 C17_19 1.521(14) . ?
C15_19 C16_19 1.3900 . ?
C16_19 S3_19 1.776(13) . ?
C17_19 C20_19 1.517(13) . ?
C17_19 C19_19 1.520(13) . ?
C17_19 C18_19 1.520(13) . ?
C21_19 C22_19 1.3900 . ?
C21_19 C26_19 1.3900 . ?
C21_19 O3_19 1.427(15) . ?
C22_19 C23_19 1.3900 . ?
C22_19 S4_19 1.790(14) . ?
C23_19 C24_19 1.3900 . ?
C24_19 C25_19 1.3900 . ?
C24_19 C27_19 1.531(14) . ?
C25_19 C26_19 1.3900 . ?
C26_19 S3_19 1.773(13) . ?
C27_19 C30_19 1.531(13) . ?
C27_19 C29_19 1.534(13) . ?
C27_19 C28_19 1.540(13) . ?
C31_19 O4_19 1.372(15) . ?
C31_19 C32_19 1.3900 . ?
C31_19 C36_19 1.3900 . ?
C32_19 C33_19 1.3900 . ?
C32_19 S4_19 1.770(13) . ?
C33_19 C34_19 1.3900 . ?
C34_19 C35_19 1.3900 . ?
C34_19 C37_19 1.508(14) . ?
C35_19 C36_19 1.3900 . ?
C37_19 C38_19 1.557(14) . ?
C37_19 C40_19 1.558(14) . ?
C37_19 C39_19 1.561(14) . ?
C1_16 N2_16 1.29(2) . ?
C1_16 N1_16 1.33(2) . ?
C2_16 N2_16 1.38(2) . ?
C2_16 C3_16 1.38(2) . ?
C2_16 C5_16 1.457(13) . ?
C3_16 N1_16 1.40(2) . ?
C3_16 C4_16 1.459(13) . ?
C4_16 O2_16 1.282(10) . ?
C4_16 O1_16 1.282(10) . ?
C5_16 O4_16 1.279(10) . ?
C5_16 O3_16 1.282(10) . ?
C1_23 N2_23 1.30(2) . ?
C1_23 N1_23 1.35(2) . ?
C2_23 C3_23 1.35(2) . ?
C2_23 N2_23 1.41(2) . ?
C2_23 C5_23 1.461(13) . ?
C3_23 N1_23 1.42(2) . ?
C3_23 C4_23 1.456(13) . ?
C4_23 O2_23 1.277(9) . ?
C4_23 O1_23 1.277(9) . ?
C5_23 O3_23 1.274(9) . ?
C5_23 O4_23 1.282(9) . ?
C1_24 O1_24 1.27(2) . ?
C1_24 N1_24 1.33(2) . ?
N1_24 C3_24 1.444(19) . ?
N1_24 C2_24 1.446(18) . ?
C1_22 N2_22 1.29(2) . ?
C1_22 N1_22 1.33(2) . ?
C2_22 C3_22 1.38(2) . ?
C2_22 N2_22 1.40(2) . ?
C2_22 C5_22 1.461(13) . ?
C3_22 N1_22 1.42(2) . ?
C3_22 C4_22 1.458(13) . ?
C4_22 O2_22 1.280(10) . ?
C4_22 O1_22 1.282(10) . ?
C5_22 O4_22 1.275(10) . ?
C5_22 O3_22 1.280(10) . ?
C1_25 N2_25 1.30(2) . ?
C1_25 N1_25 1.32(2) . ?
C2_25 C3_25 1.38(2) . ?
C2_25 N2_25 1.40(2) . ?
C2_25 C5_25 1.458(13) . ?
C3_25 N1_25 1.39(2) . ?
C3_25 C4_25 1.462(13) . ?
C4_25 O2_25 1.283(10) . ?
C4_25 O1_25 1.284(10) . ?
C5_25 O3_25 1.278(10) . ?
C5_25 O4_25 1.280(10) . ?
C1_21 N2_21 1.29(2) . ?
C1_21 N1_21 1.33(2) . ?
C2_21 C3_21 1.37(2) . ?
C2_21 N2_21 1.41(2) . ?
C2_21 C5_21 1.457(13) . ?
C3_21 N1_21 1.44(2) . ?
C3_21 C4_21 1.461(13) . ?
C4_21 O2_21 1.279(10) . ?
C4_21 O1_21 1.281(10) . ?
C5_21 O3_21 1.279(10) . ?
C5_21 O4_21 1.282(10) . ?
C1_26 N2_26 1.29(2) . ?
C1_26 N1_26 1.32(2) . ?
C2_26 C3_26 1.36(2) . ?
C2_26 N2_26 1.40(2) . ?
C2_26 C5_26 1.459(13) . ?
C3_26 N1_26 1.44(2) . ?
C3_26 C4_26 1.460(13) . ?
C4_26 O2_26 1.281(10) . ?
C4_26 O1_26 1.283(10) . ?
C5_26 O3_26 1.278(10) . ?
C5_26 O4_26 1.280(10) . ?
C1_41 O1_41 1.402(12) . ?
C1_41 C3_41 1.530(8) . ?
C1_41 C2_41 1.536(8) . ?
C1_27 O1_27 1.405(13) . ?
C1_27 C3_27 1.534(9) . ?
C1_27 C2_27 1.536(9) . ?
C1_28 O1_28 1.406(13) . ?
C1_28 C3_28 1.536(9) . ?
C1_28 C2_28 1.537(9) . ?
C1_29 O1_29 1.399(13) . ?
C1_29 C3_29 1.534(9) . ?
C1_29 C2_29 1.539(9) . ?
C1_30 O1_30 1.406(13) . ?
C1_30 C3_30 1.534(9) . ?
C1_30 C2_30 1.535(9) . ?
C1_31 O1_31 1.402(13) . ?
C1_31 C3_31 1.535(9) . ?
C1_31 C2_31 1.536(9) . ?
C1_32 O1_32 1.410(13) . ?
C1_32 C3_32 1.536(9) . ?
C1_32 C2_32 1.537(9) . ?
C1_33 O1_33 1.406(13) . ?
C1_33 C2_33 1.534(9) . ?
C1_33 C3_33 1.535(9) . ?
C1_34 O1_34 1.406(13) . ?
C1_34 C3_34 1.535(9) . ?
C1_34 C2_34 1.536(9) . ?
C1_35 O1_35 1.399(13) . ?
C1_35 C3_35 1.531(9) . ?
C1_35 C2_35 1.533(9) . ?

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
O1 Ag1 S2_1 103.73(12) . 3_655 ?
O1 Ag1 S2_1 103.73(12) . . ?
S2_1 Ag1 S2_1 143.02(18) 3_655 . ?
O1 Ag1 S3_3 128.4(4) . . ?
S2_1 Ag1 S3_3 90.99(10) 3_655 . ?
S2_1 Ag1 S3_3 90.99(10) . . ?
O1 Ag2 S1_1 103.72(12) . 3_655 ?
O1 Ag2 S1_1 103.72(12) . . ?
S1_1 Ag2 S1_1 141.88(19) 3_655 . ?
O1 Ag2 S1_2 127.0(3) . . ?
S1_1 Ag2 S1_2 92.10(10) 3_655 . ?
S1_1 Ag2 S1_2 92.11(10) . . ?
O4_1 Ag3 O4_1 78.3(4) . 3_655 ?
O4_1 Ag3 S4_1 142.7(2) . 3_655 ?
O4_1 Ag3 S4_1 66.64(19) 3_655 3_655 ?
O4_1 Ag3 S4_1 66.64(19) . . ?
O4_1 Ag3 S4_1 142.7(2) 3_655 . ?
S4_1 Ag3 S4_1 141.73(15) 3_655 . ?
O4_1 Ag3 S1_2 74.1(2) . . ?
O4_1 Ag3 S1_2 74.1(2) 3_655 . ?
S4_1 Ag3 S1_2 106.30(8) 3_655 . ?
S4_1 Ag3 S1_2 106.30(8) . . ?
O4_1 Ag3 Ti3 132.64(19) . . ?
O4_1 Ag3 Ti3 132.64(19) 3_655 . ?
S4_1 Ag3 Ti3 82.77(7) 3_655 . ?
S4_1 Ag3 Ti3 82.77(7) . . ?
S1_2 Ag3 Ti3 81.48(14) . . ?
O2_1 Ag4 O2_1 78.7(4) . 3_655 ?
O2_1 Ag4 S3_1 144.1(2) . 3_655 ?
O2_1 Ag4 S3_1 67.6(2) 3_655 3_655 ?
O2_1 Ag4 S3_1 67.6(2) . . ?
O2_1 Ag4 S3_1 144.1(2) 3_655 . ?
S3_1 Ag4 S3_1 140.24(16) 3_655 . ?
O2_1 Ag4 Ti2 130.73(18) . . ?
O2_1 Ag4 Ti2 130.73(19) 3_655 . ?
S3_1 Ag4 Ti2 82.66(8) 3_655 . ?
S3_1 Ag4 Ti2 82.66(8) . . ?
N2_4 Ag5 S3_1 130.5(3) . . ?
N2_4 Ag5 S2_3 110.4(3) . . ?
S3_1 Ag5 S2_3 119.07(14) . . ?
N2_5 Ag6 S4_1 127.1(4) . . ?
N2_5 Ag6 S2_2 113.8(4) . . ?
S4_1 Ag6 S2_2 119.06(14) . . ?
Ti1 O1 Ti1 98.2(7) . 3_655 ?
Ti1 O1 Ag1 102.8(5) . . ?
Ti1 O1 Ag1 102.8(5) 3_655 . ?
Ti1 O1 Ag2 103.2(4) . . ?
Ti1 O1 Ag2 103.2(4) 3_655 . ?
Ag1 O1 Ag2 139.9(6) . . ?
Ti1 O2 Ti1 97.8(7) . 3_655 ?
O1 Ti1 O2 82.0(5) . . ?
O1 Ti1 O3_1 176.8(5) . . ?
O2 Ti1 O3_1 94.8(4) . . ?
O1 Ti1 O1_1 88.4(4) . . ?
O2 Ti1 O1_1 170.4(4) . . ?
O3_1 Ti1 O1_1 94.8(3) . . ?
O1 Ti1 O4_1 93.3(5) . . ?
O2 Ti1 O4_1 94.2(5) . . ?
O3_1 Ti1 O4_1 86.9(3) . . ?
O1_1 Ti1 O4_1 85.6(4) . . ?
O1 Ti1 O2_1 93.6(4) . . ?
O2 Ti1 O2_1 94.7(5) . . ?
O3_1 Ti1 O2_1 86.7(3) . . ?
O1_1 Ti1 O2_1 86.6(3) . . ?
O4_1 Ti1 O2_1 169.4(3) . . ?
O1 Ti1 Ti1 40.9(4) . 3_655 ?
O2 Ti1 Ti1 41.1(3) . 3_655 ?
O3_1 Ti1 Ti1 135.9(2) . 3_655 ?
O1_1 Ti1 Ti1 129.3(2) . 3_655 ?
O4_1 Ti1 Ti1 95.6(2) . 3_655 ?
O2_1 Ti1 Ti1 94.9(2) . 3_655 ?
O1_41 Ti2 O1_3 93.9(4) . . ?
O1_41 Ti2 O1_3 93.9(4) . 3_655 ?
O1_3 Ti2 O1_3 93.2(6) . 3_655 ?
O1_41 Ti2 O2_3 96.1(4) . 3_655 ?
O1_3 Ti2 O2_3 169.9(4) . 3_655 ?
O1_3 Ti2 O2_3 87.3(4) 3_655 3_655 ?
O1_41 Ti2 O2_3 96.1(4) . . ?
O1_3 Ti2 O2_3 87.3(4) . . ?
O1_3 Ti2 O2_3 169.9(4) 3_655 . ?
O2_3 Ti2 O2_3 90.4(5) 3_655 . ?
O1_41 Ti2 O1_8 179.1(6) . . ?
O1_3 Ti2 O1_8 86.7(4) . . ?
O1_3 Ti2 O1_8 86.7(4) 3_655 . ?
O2_3 Ti2 O1_8 83.3(4) 3_655 . ?
O2_3 Ti2 O1_8 83.3(4) . . ?
O1_41 Ti2 Ag4 55.2(4) . . ?
O1_3 Ti2 Ag4 126.9(3) . . ?
O1_3 Ti2 Ag4 126.9(3) 3_655 . ?
O2_3 Ti2 Ag4 59.2(3) 3_655 . ?
O2_3 Ti2 Ag4 59.2(3) . . ?
O1_8 Ti2 Ag4 123.9(5) . . ?
O1_15 Ti3 O2_2 93.6(17) . . ?
O1_15 Ti3 O2_2 95.9(17) . 3_655 ?
O2_2 Ti3 O2_2 92.7(6) . 3_655 ?
O1_15 Ti3 O1_2 94.9(17) . . ?
O2_2 Ti3 O1_2 88.2(4) . . ?
O2_2 Ti3 O1_2 169.1(4) 3_655 . ?
O1_15 Ti3 O1_2 97.1(16) . 3_655 ?
O2_2 Ti3 O1_2 169.1(4) . 3_655 ?
O2_2 Ti3 O1_2 88.2(4) 3_655 3_655 ?
O1_2 Ti3 O1_2 88.9(5) . 3_655 ?
O1_15 Ti3 O1_24 176.3(11) . . ?
O2_2 Ti3 O1_24 87.5(4) . . ?
O2_2 Ti3 O1_24 87.5(4) 3_655 . ?
O1_2 Ti3 O1_24 81.7(4) . . ?
O1_2 Ti3 O1_24 81.7(4) 3_655 . ?
O1_15 Ti3 Ag3 55.9(4) . . ?
O2_2 Ti3 Ag3 127.8(3) . . ?
O2_2 Ti3 Ag3 127.8(3) 3_655 . ?
O1_2 Ti3 Ag3 58.3(2) . . ?
O1_2 Ti3 Ag3 58.3(2) 3_655 . ?
O1_24 Ti3 Ag3 120.9(4) . . ?
O1_11 Ti4 O1_10 101.4(7) . . ?
O1_11 Ti4 O1_7 88.3(7) . . ?
O1_10 Ti4 O1_7 166.0(7) . . ?
O1_11 Ti4 O1_4 92.6(6) . . ?
O1_10 Ti4 O1_4 104.3(6) . . ?
O1_7 Ti4 O1_4 85.0(6) . . ?
O1_11 Ti4 N1_7 98.2(7) . . ?
O1_10 Ti4 N1_7 94.4(7) . . ?
O1_7 Ti4 N1_7 74.1(6) . . ?
O1_4 Ti4 N1_7 156.1(6) . . ?
O1_11 Ti4 N1_4 168.1(7) . . ?
O1_10 Ti4 N1_4 88.3(6) . . ?
O1_7 Ti4 N1_4 83.5(6) . . ?
O1_4 Ti4 N1_4 78.1(4) . . ?
N1_7 Ti4 N1_4 87.9(6) . . ?
O1_13 Ti5 O1_12 100.5(6) . . ?
O1_13 Ti5 O1_6 164.8(6) . . ?
O1_12 Ti5 O1_6 90.7(7) . . ?
O1_13 Ti5 O1_5 102.9(6) . . ?
O1_12 Ti5 O1_5 93.5(6) . . ?
O1_6 Ti5 O1_5 86.5(6) . . ?
O1_13 Ti5 N1_6 93.8(6) . . ?
O1_12 Ti5 N1_6 100.1(7) . . ?
O1_6 Ti5 N1_6 74.0(6) . . ?
O1_5 Ti5 N1_6 156.2(5) . . ?
O1_13 Ti5 N1_5 86.1(6) . . ?
O1_12 Ti5 N1_5 169.1(7) . . ?
O1_6 Ti5 N1_5 84.4(6) . . ?
O1_5 Ti5 N1_5 76.6(4) . . ?
N1_6 Ti5 N1_5 87.9(5) . . ?
O2_7 Na2 O2_7 86.5(8) 3_655 . ?
O2_7 Na2 O3 93.5(8) 3_655 . ?
O2_7 Na2 O3 93.5(8) . . ?
O2_7 Na2 O2_6 92.9(5) 3_655 3_655 ?
O2_7 Na2 O2_6 168.5(8) . 3_655 ?
O3 Na2 O2_6 97.9(8) . 3_655 ?
O2_7 Na2 O2_6 168.5(8) 3_655 . ?
O2_7 Na2 O2_6 93.0(5) . . ?
O3 Na2 O2_6 97.9(8) . . ?
O2_6 Na2 O2_6 85.3(8) 3_655 . ?
O3_26 Na1_14 O2_21 99.5(11) . . ?
O3_26 Na1_14 O3_21 165.2(13) . . ?
O2_21 Na1_14 O3_21 81.4(10) . . ?
O3_26 Na1_14 O2_26 83.5(10) . . ?
O2_21 Na1_14 O2_26 167.7(12) . . ?
O3_21 Na1_14 O2_26 92.7(9) . . ?
O5_14 Ag1_14 S1_17 101.5(6) . . ?
O5_14 Ag1_14 S4_9 104.9(6) . . ?
S1_17 Ag1_14 S4_9 143.8(3) . . ?
O5_14 Ag1_14 S1_18 129.5(6) . . ?
S1_17 Ag1_14 S1_18 92.6(3) . . ?
S4_9 Ag1_14 S1_18 89.5(3) . . ?
O11_14 Ag2_14 O4_9 138.4(8) . . ?
O11_14 Ag2_14 O4_17 142.2(8) . . ?
O4_9 Ag2_14 O4_17 78.9(4) . . ?
O11_14 Ag2_14 S4_17 75.0(8) . . ?
O4_9 Ag2_14 S4_17 144.3(4) . . ?
O4_17 Ag2_14 S4_17 67.3(3) . . ?
O11_14 Ag2_14 S1_9 70.9(8) . . ?
O4_9 Ag2_14 S1_9 67.7(3) . . ?
O4_17 Ag2_14 S1_9 144.2(3) . . ?
S4_17 Ag2_14 S1_9 140.0(3) . . ?
O11_14 Ag2_14 Ti4_14 36.9(3) . . ?
O4_9 Ag2_14 Ti4_14 130.2(3) . . ?
O4_17 Ag2_14 Ti4_14 131.5(3) . . ?
S4_17 Ag2_14 Ti4_14 83.1(2) . . ?
S1_9 Ag2_14 Ti4_14 82.1(2) . . ?
O2_17 Ag3_14 O1_35 141.3(8) . . ?
O2_17 Ag3_14 O2_9 77.9(4) . . ?
O1_35 Ag3_14 O2_9 140.8(8) . . ?
O2_17 Ag3_14 S2_9 143.7(4) . . ?
O1_35 Ag3_14 S2_9 73.3(7) . . ?
O2_9 Ag3_14 S2_9 67.9(3) . . ?
O2_17 Ag3_14 S3_17 66.6(3) . . ?
O1_35 Ag3_14 S3_17 75.1(7) . . ?
O2_9 Ag3_14 S3_17 142.4(3) . . ?
S2_9 Ag3_14 S3_17 141.3(3) . . ?
O2_17 Ag3_14 S1_19 72.7(4) . . ?
O1_35 Ag3_14 S1_19 114.1(6) . . ?
O2_9 Ag3_14 S1_19 73.0(4) . . ?
S2_9 Ag3_14 S1_19 106.9(3) . . ?
S3_17 Ag3_14 S1_19 106.1(3) . . ?
O2_17 Ag3_14 Ti3_14 130.8(3) . . ?
O1_35 Ag3_14 Ti3_14 32.6(6) . . ?
O2_9 Ag3_14 Ti3_14 133.1(3) . . ?
S2_9 Ag3_14 Ti3_14 83.4(2) . . ?
S3_17 Ag3_14 Ti3_14 82.0(2) . . ?
S1_19 Ag3_14 Ti3_14 81.5(3) . . ?
O5_14 Ag4_14 S2_17 102.2(6) . . ?
O5_14 Ag4_14 S3_9 103.7(6) . . ?
S2_17 Ag4_14 S3_9 143.0(3) . . ?
O5_14 Ag4_14 S1_19 127.9(6) . . ?
S2_17 Ag4_14 S1_19 91.2(3) . . ?
S3_9 Ag4_14 S1_19 93.2(3) . . ?
N2_16 Ag5_14 S2_9 127.8(9) . . ?
N2_16 Ag5_14 S2_19 113.0(9) . . ?
S2_9 Ag5_14 S2_19 119.1(3) . . ?
N2_22 Ag6_14 S1_9 128.1(12) . . ?
N2_22 Ag6_14 S4_18 113.8(12) . . ?
S1_9 Ag6_14 S4_18 118.1(3) . . ?
N1_25 Ag7_14 S4_19 116.4(9) . . ?
N1_25 Ag7_14 S3_17 125.6(9) . . ?
S4_19 Ag7_14 S3_17 116.9(4) . . ?
N1_23 Ag8_14 S4_17 127.0(6) . . ?
N1_23 Ag8_14 S2_18 113.3(6) . . ?
S4_17 Ag8_14 S2_18 118.5(3) . . ?
Ti2_14 O6_14 Ti1_14 99.5(13) . . ?
Ti4_14 O11_14 Ag2_14 93.5(11) . . ?
Ti2_14 O5_14 Ti1_14 96.2(11) . . ?
Ti2_14 O5_14 Ag1_14 105.2(10) . . ?
Ti1_14 O5_14 Ag1_14 101.9(10) . . ?
Ti2_14 O5_14 Ag4_14 102.4(10) . . ?
Ti1_14 O5_14 Ag4_14 100.7(9) . . ?
Ag1_14 O5_14 Ag4_14 142.0(10) . . ?
O1_9 Ti1_14 O6_14 87.9(11) . . ?
O1_9 Ti1_14 O3_9 103.6(9) . . ?
O6_14 Ti1_14 O3_9 168.5(12) . . ?
O1_9 Ti1_14 O5_14 168.1(11) . . ?
O6_14 Ti1_14 O5_14 80.3(12) . . ?
O3_9 Ti1_14 O5_14 88.3(10) . . ?
O1_9 Ti1_14 O4_9 87.4(6) . . ?
O6_14 Ti1_14 O4_9 94.0(9) . . ?
O3_9 Ti1_14 O4_9 85.4(6) . . ?
O5_14 Ti1_14 O4_9 92.7(8) . . ?
O1_9 Ti1_14 O2_9 89.3(6) . . ?
O6_14 Ti1_14 O2_9 95.2(9) . . ?
O3_9 Ti1_14 O2_9 86.4(6) . . ?
O5_14 Ti1_14 O2_9 92.4(8) . . ?
O4_9 Ti1_14 O2_9 170.1(7) . . ?
O1_9 Ti1_14 Ti2_14 127.9(8) . . ?
O6_14 Ti1_14 Ti2_14 40.0(9) . . ?
O3_9 Ti1_14 Ti2_14 128.6(7) . . ?
O5_14 Ti1_14 Ti2_14 40.3(7) . . ?
O4_9 Ti1_14 Ti2_14 95.6(5) . . ?
O2_9 Ti1_14 Ti2_14 93.7(5) . . ?
O5_14 Ti2_14 O6_14 83.9(12) . . ?
O5_14 Ti2_14 O3_17 173.6(11) . . ?
O6_14 Ti2_14 O3_17 90.0(11) . . ?
O5_14 Ti2_14 O1_17 83.4(10) . . ?
O6_14 Ti2_14 O1_17 167.3(11) . . ?
O3_17 Ti2_14 O1_17 102.6(9) . . ?
O5_14 Ti2_14 O4_17 92.4(8) . . ?
O6_14 Ti2_14 O4_17 93.7(9) . . ?
O3_17 Ti2_14 O4_17 86.0(6) . . ?
O1_17 Ti2_14 O4_17 85.9(6) . . ?
O5_14 Ti2_14 O2_17 95.4(8) . . ?
O6_14 Ti2_14 O2_17 94.9(9) . . ?
O3_17 Ti2_14 O2_17 87.1(6) . . ?
O1_17 Ti2_14 O2_17 87.2(6) . . ?
O4_17 Ti2_14 O2_17 168.9(7) . . ?
O5_14 Ti2_14 Ti1_14 43.5(8) . . ?
O6_14 Ti2_14 Ti1_14 40.5(9) . . ?
O3_17 Ti2_14 Ti1_14 130.5(8) . . ?
O1_17 Ti2_14 Ti1_14 126.8(6) . . ?
O4_17 Ti2_14 Ti1_14 95.5(5) . . ?
O2_17 Ti2_14 Ti1_14 95.6(5) . . ?
O3_19 Ti3_14 O1_35 103.0(13) . . ?
O3_19 Ti3_14 O1_19 163.9(11) . . ?
O1_35 Ti3_14 O1_19 93.1(12) . . ?
O3_19 Ti3_14 O4_19 91.6(10) . . ?
O1_35 Ti3_14 O4_19 94.2(12) . . ?
O1_19 Ti3_14 O4_19 88.1(10) . . ?
O3_19 Ti3_14 O3_14 73.2(11) . . ?
O1_35 Ti3_14 O3_14 176.1(14) . . ?
O1_19 Ti3_14 O3_14 90.7(8) . . ?
O4_19 Ti3_14 O3_14 87.0(7) . . ?
O3_19 Ti3_14 O2_19 90.4(10) . . ?
O1_35 Ti3_14 O2_19 95.2(12) . . ?
O1_19 Ti3_14 O2_19 87.1(10) . . ?
O4_19 Ti3_14 O2_19 169.7(10) . . ?
O3_14 Ti3_14 O2_19 83.9(6) . . ?
O3_19 Ti3_14 Ag3_14 131.4(8) . . ?
O1_35 Ti3_14 Ag3_14 49.1(10) . . ?
O1_19 Ti3_14 Ag3_14 61.2(7) . . ?
O4_19 Ti3_14 Ag3_14 59.0(6) . . ?
O3_14 Ti3_14 Ag3_14 134.3(8) . . ?
O2_19 Ti3_14 Ag3_14 125.7(7) . . ?
O3_18 Ti4_14 O1_18 149.5(10) . . ?
O3_18 Ti4_14 O11_14 108.2(13) . . ?
O1_18 Ti4_14 O11_14 102.0(12) . . ?
O3_18 Ti4_14 O4_18 89.3(8) . . ?
O1_18 Ti4_14 O4_18 87.0(7) . . ?
O11_14 Ti4_14 O4_18 88.9(12) . . ?
O3_18 Ti4_14 O2_18 91.3(7) . . ?
O1_18 Ti4_14 O2_18 88.9(7) . . ?
O11_14 Ti4_14 O2_18 97.5(12) . . ?
O4_18 Ti4_14 O2_18 173.0(8) . . ?
O3_18 Ti4_14 O1_14 74.9(10) . . ?
O1_18 Ti4_14 O1_14 74.7(9) . . ?
O11_14 Ti4_14 O1_14 173.8(14) . . ?
O4_18 Ti4_14 O1_14 85.8(10) . . ?
O2_18 Ti4_14 O1_14 87.7(10) . . ?
O3_18 Ti4_14 Ag2_14 135.2(8) . . ?
O1_18 Ti4_14 Ag2_14 64.8(6) . . ?
O11_14 Ti4_14 Ag2_14 49.6(10) . . ?
O4_18 Ti4_14 Ag2_14 56.8(5) . . ?
O2_18 Ti4_14 Ag2_14 126.0(6) . . ?
O1_14 Ti4_14 Ag2_14 124.4(8) . . ?
O1_31 Ti5_14 O1_32 92.6(14) . . ?
O1_31 Ti5_14 O1_16 99.4(16) . . ?
O1_32 Ti5_14 O1_16 107.1(17) . . ?
O1_31 Ti5_14 O1_21 94.3(15) . . ?
O1_32 Ti5_14 O1_21 164.9(15) . . ?
O1_16 Ti5_14 O1_21 85.0(12) . . ?
O1_31 Ti5_14 N1_21 91.5(19) . . ?
O1_32 Ti5_14 N1_21 91.6(15) . . ?
O1_16 Ti5_14 N1_21 157.7(13) . . ?
O1_21 Ti5_14 N1_21 74.8(10) . . ?
O1_31 Ti5_14 N1_16 177.6(18) . . ?
O1_32 Ti5_14 N1_16 87.0(14) . . ?
O1_16 Ti5_14 N1_16 78.5(10) . . ?
O1_21 Ti5_14 N1_16 86.6(14) . . ?
N1_21 Ti5_14 N1_16 90.8(15) . . ?
O1_28 Ti6_14 O1_27 97.1(18) . . ?
O1_28 Ti6_14 O4_25 104(2) . . ?
O1_27 Ti6_14 O4_25 94.5(13) . . ?
O1_28 Ti6_14 O4_21 167.1(17) . . ?
O1_27 Ti6_14 O4_21 93.0(15) . . ?
O4_25 Ti6_14 O4_21 83.7(15) . . ?
O1_28 Ti6_14 N2_21 94.2(18) . . ?
O1_27 Ti6_14 N2_21 94.1(18) . . ?
O4_25 Ti6_14 N2_21 159.2(15) . . ?
O4_21 Ti6_14 N2_21 77.0(10) . . ?
O1_28 Ti6_14 N2_25 88.4(18) . . ?
O1_27 Ti6_14 N2_25 172.4(15) . . ?
O4_25 Ti6_14 N2_25 79.0(11) . . ?
O4_21 Ti6_14 N2_25 82.3(14) . . ?
N2_21 Ti6_14 N2_25 90.7(15) . . ?
O1_30 Ti7_14 O1_29 90.8(15) . . ?
O1_30 Ti7_14 O4_23 90.3(14) . . ?
O1_29 Ti7_14 O4_23 75.9(14) . . ?
O1_30 Ti7_14 O1_26 100.6(15) . . ?
O1_29 Ti7_14 O1_26 154.4(14) . . ?
O4_23 Ti7_14 O1_26 81.2(10) . . ?
O1_30 Ti7_14 N1_26 101.7(18) . . ?
O1_29 Ti7_14 N1_26 122.0(15) . . ?
O4_23 Ti7_14 N1_26 157.8(13) . . ?
O1_26 Ti7_14 N1_26 78.3(10) . . ?
O1_30 Ti7_14 N2_23 166.8(15) . . ?
O1_29 Ti7_14 N2_23 85.9(11) . . ?
O4_23 Ti7_14 N2_23 76.4(9) . . ?
O1_26 Ti7_14 N2_23 77.8(11) . . ?
N1_26 Ti7_14 N2_23 90.9(14) . . ?
O1_34 Ti8_14 O1_33 94.3(19) . . ?
O1_34 Ti8_14 O1_22 99.7(17) . . ?
O1_33 Ti8_14 O1_22 103.3(19) . . ?
O1_34 Ti8_14 O4_26 94.2(19) . . ?
O1_33 Ti8_14 O4_26 165.3(16) . . ?
O1_22 Ti8_14 O4_26 86.9(14) . . ?
O1_34 Ti8_14 N2_26 93(2) . . ?
O1_33 Ti8_14 N2_26 91.3(16) . . ?
O1_22 Ti8_14 N2_26 159.6(15) . . ?
O4_26 Ti8_14 N2_26 76.3(10) . . ?
O1_34 Ti8_14 N1_22 173.5(18) . . ?
O1_33 Ti8_14 N1_22 90.8(16) . . ?
O1_22 Ti8_14 N1_22 75.1(10) . . ?
O4_26 Ti8_14 N1_22 81.7(16) . . ?
N2_26 Ti8_14 N1_22 90.7(14) . . ?
C1_1 S1_1 C36_1 106.0(4) . . ?
C1_1 S1_1 Ag2 104.2(4) . . ?
C36_1 S1_1 Ag2 105.5(3) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 S1_1 115.5(5) . . ?
C6_1 C1_1 S1_1 122.9(5) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 C7_1 120.9(8) . . ?
C4_1 C3_1 C7_1 119.1(8) . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 S2_1 123.9(5) . . ?
C4_1 C5_1 S2_1 114.8(5) . . ?
O1_1 C6_1 C5_1 119.0(7) . . ?
O1_1 C6_1 C1_1 121.0(7) . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C3_1 C7_1 C9_1 112.0(10) . . ?
C3_1 C7_1 C8_1 111.7(11) . . ?
C9_1 C7_1 C8_1 108.1(8) . . ?
C3_1 C7_1 C10_1 109.6(11) . . ?
C9_1 C7_1 C10_1 107.9(8) . . ?
C8_1 C7_1 C10_1 107.2(8) . . ?
O2_1 C11_1 C12_1 120.8(6) . . ?
O2_1 C11_1 C16_1 119.2(6) . . ?
C12_1 C11_1 C16_1 120.0 . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C13_1 C12_1 S2_1 118.7(4) . . ?
C11_1 C12_1 S2_1 120.9(4) . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C15_1 C14_1 C17_1 121.2(6) . . ?
C13_1 C14_1 C17_1 118.7(6) . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C15_1 C16_1 C11_1 120.0 . . ?
C15_1 C16_1 S3_1 118.7(4) . . ?
C11_1 C16_1 S3_1 120.8(4) . . ?
C18_1 C17_1 C14_1 107.3(9) . . ?
C18_1 C17_1 C20_1 107.9(8) . . ?
C14_1 C17_1 C20_1 113.7(9) . . ?
C18_1 C17_1 C19_1 107.6(8) . . ?
C14_1 C17_1 C19_1 113.6(10) . . ?
C20_1 C17_1 C19_1 106.5(7) . . ?
O3_1 C21_1 C22_1 121.0(6) . . ?
O3_1 C21_1 C26_1 119.0(6) . . ?
C22_1 C21_1 C26_1 120.0 . . ?
C21_1 C22_1 C23_1 120.0 . . ?
C21_1 C22_1 S4_1 119.7(4) . . ?
C23_1 C22_1 S4_1 118.3(4) . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C23_1 C24_1 C27_1 117.7(6) . . ?
C25_1 C24_1 C27_1 122.3(6) . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C25_1 C26_1 C21_1 120.0 . . ?
C25_1 C26_1 S3_1 117.0(4) . . ?
C21_1 C26_1 S3_1 121.9(4) . . ?
C24_1 C27_1 C28_1 112.2(10) . . ?
C24_1 C27_1 C30_1 112.0(9) . . ?
C28_1 C27_1 C30_1 107.7(7) . . ?
C24_1 C27_1 C29_1 110.5(10) . . ?
C28_1 C27_1 C29_1 107.2(8) . . ?
C30_1 C27_1 C29_1 107.0(7) . . ?
O4_1 C31_1 C32_1 119.8(6) . . ?
O4_1 C31_1 C36_1 119.9(6) . . ?
C32_1 C31_1 C36_1 120.0 . . ?
C31_1 C32_1 C33_1 120.0 . . ?
C31_1 C32_1 S4_1 119.9(4) . . ?
C33_1 C32_1 S4_1 119.6(4) . . ?
C34_1 C33_1 C32_1 120.0 . . ?
C33_1 C34_1 C35_1 120.0 . . ?
C33_1 C34_1 C37_1 121.6(7) . . ?
C35_1 C34_1 C37_1 118.4(7) . . ?
C36_1 C35_1 C34_1 120.0 . . ?
C35_1 C36_1 C31_1 120.0 . . ?
C35_1 C36_1 S1_1 118.6(4) . . ?
C31_1 C36_1 S1_1 121.1(5) . . ?
C34_1 C37_1 C38_1 112.2(10) . . ?
C34_1 C37_1 C40_1 116.7(10) . . ?
C38_1 C37_1 C40_1 106.8(8) . . ?
C34_1 C37_1 C39_1 108.5(9) . . ?
C38_1 C37_1 C39_1 106.1(8) . . ?
C40_1 C37_1 C39_1 105.8(8) . . ?
C6_1 O1_1 Ti1 147.0(5) . . ?
C11_1 O2_1 Ti1 121.5(6) . . ?
C11_1 O2_1 Ag4 116.2(6) . . ?
Ti1 O2_1 Ag4 106.5(3) . . ?
C21_1 O3_1 Ti1 146.4(7) . . ?
C31_1 O4_1 Ti1 125.0(6) . . ?
C31_1 O4_1 Ag3 113.8(6) . . ?
Ti1 O4_1 Ag3 106.7(4) . . ?
C12_1 S2_1 C5_1 106.4(4) . . ?
C12_1 S2_1 Ag1 105.5(3) . . ?
C5_1 S2_1 Ag1 102.4(4) . . ?
C16_1 S3_1 C26_1 107.8(4) . . ?
C16_1 S3_1 Ag5 104.7(3) . . ?
C26_1 S3_1 Ag5 111.8(3) . . ?
C16_1 S3_1 Ag4 97.2(3) . . ?
C26_1 S3_1 Ag4 117.5(3) . . ?
Ag5 S3_1 Ag4 115.60(12) . . ?
C32_1 S4_1 C22_1 108.2(4) . . ?
C32_1 S4_1 Ag6 106.1(3) . . ?
C22_1 S4_1 Ag6 109.8(3) . . ?
C32_1 S4_1 Ag3 97.5(3) . . ?
C22_1 S4_1 Ag3 118.8(3) . . ?
Ag6 S4_1 Ag3 114.83(12) . . ?
C1_2 O1_2 Ti3 133.1(7) . . ?
C11_2 O2_2 Ti3 130.8(8) . . ?
O1_2 C1_2 C2_2 119.9(7) . . ?
O1_2 C1_2 C6_2 120.1(7) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 S1_2 121.5(6) . . ?
C3_2 C2_2 S1_2 118.5(6) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 C7_2 121.8(8) . . ?
C3_2 C4_2 C7_2 118.2(8) . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 S2_2 117.0(6) . . ?
C1_2 C6_2 S2_2 122.4(5) . . ?
C9_2 C7_2 C8_2 109.3(9) . . ?
C9_2 C7_2 C10_2 108.5(9) . . ?
C8_2 C7_2 C10_2 108.0(9) . . ?
C9_2 C7_2 C4_2 108.1(12) . . ?
C8_2 C7_2 C4_2 111.1(13) . . ?
C10_2 C7_2 C4_2 111.7(12) . . ?
O2_2 C11_2 C12_2 120.4(7) . . ?
O2_2 C11_2 C16_2 119.5(7) . . ?
C12_2 C11_2 C16_2 120.0 . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 S2_2 123.5(5) . . ?
C13_2 C12_2 S2_2 116.2(5) . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C13_2 C14_2 C17_2 121.3(7) . . ?
C15_2 C14_2 C17_2 118.7(7) . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C15_2 C16_2 C11_2 120.0 . . ?
C15_2 C16_2 S3_2 118.3(5) . . ?
C11_2 C16_2 S3_2 121.6(5) . . ?
C20_2 C17_2 C19_2 108.9(9) . . ?
C20_2 C17_2 C18_2 108.9(9) . . ?
C19_2 C17_2 C18_2 108.3(9) . . ?
C20_2 C17_2 C14_2 104.6(10) . . ?
C19_2 C17_2 C14_2 114.3(13) . . ?
C18_2 C17_2 C14_2 111.7(12) . . ?
C2_2 S1_2 C2_2 101.3(10) 3_655 . ?
C2_2 S1_2 Ag2 127.6(7) 3_655 . ?
C2_2 S1_2 Ag2 127.6(4) . . ?
C2_2 S1_2 Ag3 105.2(7) 3_655 . ?
C2_2 S1_2 Ag3 105.2(4) . . ?
Ag2 S1_2 Ag3 81.57(15) . . ?
C12_2 S2_2 C6_2 107.1(5) . . ?
C12_2 S2_2 Ag6 100.5(4) . . ?
C6_2 S2_2 Ag6 107.2(3) . . ?
C16_2 S3_2 C16_2 97.9(11) 3_655 . ?
O1_3 C1_3 C2_3 119.8(7) . . ?
O1_3 C1_3 C6_3 120.1(7) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C1_3 C2_3 S1_3 121.9(5) . . ?
C3_3 C2_3 S1_3 118.1(5) . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C7_3 117.9(7) . . ?
C5_3 C4_3 C7_3 122.1(7) . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 S2_3 116.8(5) . . ?
C1_3 C6_3 S2_3 123.0(5) . . ?
C8_3 C7_3 C9_3 109.7(8) . . ?
C8_3 C7_3 C10_3 109.4(8) . . ?
C9_3 C7_3 C10_3 108.8(8) . . ?
C8_3 C7_3 C4_3 109.0(10) . . ?
C9_3 C7_3 C4_3 109.1(10) . . ?
C10_3 C7_3 C4_3 110.8(9) . . ?
O2_3 C11_3 C12_3 119.5(7) . . ?
O2_3 C11_3 C16_3 120.4(7) . . ?
C12_3 C11_3 C16_3 120.0 . . ?
C13_3 C12_3 C11_3 120.0 . . ?
C13_3 C12_3 S2_3 117.1(5) . . ?
C11_3 C12_3 S2_3 122.7(5) . . ?
C12_3 C13_3 C14_3 120.0 . . ?
C15_3 C14_3 C13_3 120.0 . . ?
C15_3 C14_3 C17_3 119.4(8) . . ?
C13_3 C14_3 C17_3 120.6(8) . . ?
C16_3 C15_3 C14_3 120.0 . . ?
C15_3 C16_3 C11_3 120.0 . . ?
C15_3 C16_3 S3_3 118.1(5) . . ?
C11_3 C16_3 S3_3 121.9(5) . . ?
C18_3 C17_3 C19_3 109.0(10) . . ?
C18_3 C17_3 C20_3 107.8(10) . . ?
C19_3 C17_3 C20_3 107.9(10) . . ?
C18_3 C17_3 C14_3 112.5(13) . . ?
C19_3 C17_3 C14_3 110.1(13) . . ?
C20_3 C17_3 C14_3 109.5(15) . . ?
C1_3 O1_3 Ti2 130.7(7) . . ?
C11_3 O2_3 Ti2 134.2(7) . . ?
C2_3 S1_3 C2_3 98.0(12) . 3_655 ?
C12_3 S2_3 C6_3 107.2(5) . . ?
C12_3 S2_3 Ag5 107.4(3) . . ?
C6_3 S2_3 Ag5 100.3(3) . . ?
C16_3 S3_3 C16_3 100.8(11) 3_655 . ?
C16_3 S3_3 Ag1 128.2(8) 3_655 . ?
C16_3 S3_3 Ag1 128.2(4) . . ?
N2_4 C1_4 N1_4 119.6(13) . . ?
C3_4 C2_4 N2_4 108.0(9) . . ?
C3_4 C2_4 C5_4 129.0(9) . . ?
N2_4 C2_4 C5_4 122.9(10) . . ?
C2_4 C3_4 N1_4 108.5(9) . . ?
C2_4 C3_4 C4_4 137.4(10) . . ?
N1_4 C3_4 C4_4 114.1(9) . . ?
O1_4 C4_4 O2_4 123.9(10) . . ?
O1_4 C4_4 C3_4 117.7(8) . . ?
O2_4 C4_4 C3_4 118.5(9) . . ?
O4_4 C5_4 O3_4 123.4(10) . . ?
O4_4 C5_4 C2_4 119.2(8) . . ?
O3_4 C5_4 C2_4 117.3(8) . . ?
C1_4 N1_4 C3_4 100.2(11) . . ?
C1_4 N1_4 Ti4 148.9(10) . . ?
C3_4 N1_4 Ti4 110.6(8) . . ?
C1_4 N2_4 C2_4 103.7(12) . . ?
C1_4 N2_4 Ag5 131.8(10) . . ?
C2_4 N2_4 Ag5 124.5(9) . . ?
C4_4 O1_4 Ti4 118.8(8) . . ?
N2_5 C1_5 N1_5 115.9(14) . . ?
N2_5 C2_5 C3_5 106.2(9) . . ?
N2_5 C2_5 C5_5 125.4(10) . . ?
C3_5 C2_5 C5_5 128.2(10) . . ?
C2_5 C3_5 N1_5 108.0(9) . . ?
C2_5 C3_5 C4_5 138.1(10) . . ?
N1_5 C3_5 C4_5 113.9(10) . . ?
O2_5 C4_5 O1_5 123.9(10) . . ?
O2_5 C4_5 C3_5 118.2(9) . . ?
O1_5 C4_5 C3_5 117.8(8) . . ?
O4_5 C5_5 O3_5 122.5(10) . . ?
O4_5 C5_5 C2_5 118.8(8) . . ?
O3_5 C5_5 C2_5 118.1(9) . . ?
C1_5 N1_5 C3_5 103.4(12) . . ?
C1_5 N1_5 Ti5 145.2(11) . . ?
C3_5 N1_5 Ti5 111.4(8) . . ?
C1_5 N2_5 C2_5 106.4(11) . . ?
C1_5 N2_5 Ag6 131.2(10) . . ?
C2_5 N2_5 Ag6 121.9(9) . . ?
C4_5 O1_5 Ti5 120.2(8) . . ?
C1_6 O1_6 Ti5 124.6(12) . . ?
O2_6 C1_6 O1_6 124(2) . . ?
O2_6 C1_6 C2_6 124(2) . . ?
O1_6 C1_6 C2_6 111.6(17) . . ?
N1_6 C2_6 C2_6 107.1(11) . 3_655 ?
N1_6 C2_6 C1_6 116.2(17) . . ?
C2_6 C2_6 C1_6 136.6(11) 3_655 . ?
N1_6 C3_6 N1_6 115(3) . 3_655 ?
C3_6 N1_6 C2_6 105.3(19) . . ?
C3_6 N1_6 Ti5 138.2(14) . . ?
C2_6 N1_6 Ti5 112.9(13) . . ?
C1_6 O2_6 Na2 146.3(15) . . ?
N1_7 C1_7 N1_7 116(3) 3_655 . ?
N1_7 C2_7 C2_7 106.6(12) . 3_655 ?
N1_7 C2_7 C3_7 117.4(19) . . ?
C2_7 C2_7 C3_7 135.8(12) 3_655 . ?
O2_7 C3_7 O1_7 130(2) . . ?
O2_7 C3_7 C2_7 122(2) . . ?
O1_7 C3_7 C2_7 108.1(18) . . ?
C1_7 N1_7 C2_7 106(2) . . ?
C1_7 N1_7 Ti4 139.1(15) . . ?
C2_7 N1_7 Ti4 113.2(14) . . ?
C3_7 O1_7 Ti4 126.5(14) . . ?
C3_7 O2_7 Na2 148.0(15) . . ?
O1_10 C1_10 C3_10 109.8(9) . . ?
O1_10 C1_10 C2_10 109.6(9) . . ?
C3_10 C1_10 C2_10 117.6(13) . . ?
C1_10 O1_10 Ti4 141.0(11) . . ?
O1_11 C1_11 C2_11 109.7(10) . . ?
O1_11 C1_11 C3_11 109.1(10) . . ?
C2_11 C1_11 C3_11 117.0(14) . . ?
C1_11 O1_11 Ti4 142.6(14) . . ?
O1_8 C1_8 N1_8 122.1(19) . . ?
C1_8 O1_8 Ti2 149.0(15) . . ?
C1_8 N1_8 C3_8 122.7(16) . . ?
C1_8 N1_8 C2_8 118.4(17) . . ?
C3_8 N1_8 C2_8 118.8(18) . . ?
O1_12 C1_12 C3_12 109.7(10) . . ?
O1_12 C1_12 C2_12 109.3(10) . . ?
C3_12 C1_12 C2_12 117.8(16) . . ?
C1_12 O1_12 Ti5 136.1(14) . . ?
O1_13 C1_13 C2_13 109.5(8) . . ?
O1_13 C1_13 C3_13 109.2(8) . . ?
C2_13 C1_13 C3_13 118.5(12) . . ?
C1_13 O1_13 Ti5 145.4(10) . . ?
O1_15 C1_15 C3_15 109.9(10) . . ?
O1_15 C1_15 C2_15 109.5(11) . . ?
C3_15 C1_15 C2_15 115.8(15) . . ?
C1_15 O1_15 Ti3 150(3) . . ?
C1_9 S1_9 C36_9 106.2(8) . . ?
C1_9 S1_9 Ag6_14 111.2(5) . . ?
C36_9 S1_9 Ag6_14 103.4(6) . . ?
C1_9 S1_9 Ag2_14 119.9(8) . . ?
C36_9 S1_9 Ag2_14 96.4(6) . . ?
Ag6_14 S1_9 Ag2_14 116.4(3) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C2_9 C1_9 S1_9 116.3(7) . . ?
C6_9 C1_9 S1_9 121.2(7) . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C2_9 C3_9 C7_9 120.6(9) . . ?
C4_9 C3_9 C7_9 119.4(9) . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C6_9 C5_9 C4_9 120.0 . . ?
C6_9 C5_9 S2_9 122.7(7) . . ?
C4_9 C5_9 S2_9 115.7(7) . . ?
O1_9 C6_9 C5_9 118.1(9) . . ?
O1_9 C6_9 C1_9 119.9(9) . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C3_9 C7_9 C9_9 112.9(11) . . ?
C3_9 C7_9 C8_9 110.5(12) . . ?
C9_9 C7_9 C8_9 108.0(8) . . ?
C3_9 C7_9 C10_9 110.0(11) . . ?
C9_9 C7_9 C10_9 107.6(8) . . ?
C8_9 C7_9 C10_9 107.6(8) . . ?
O2_9 C11_9 C12_9 120.6(8) . . ?
O2_9 C11_9 C16_9 119.2(8) . . ?
C12_9 C11_9 C16_9 120.0 . . ?
C13_9 C12_9 C11_9 120.0 . . ?
C13_9 C12_9 S2_9 118.3(6) . . ?
C11_9 C12_9 S2_9 120.9(6) . . ?
C12_9 C13_9 C14_9 120.0 . . ?
C15_9 C14_9 C13_9 120.0 . . ?
C15_9 C14_9 C17_9 120.9(7) . . ?
C13_9 C14_9 C17_9 119.1(7) . . ?
C16_9 C15_9 C14_9 120.0 . . ?
C15_9 C16_9 C11_9 120.0 . . ?
C15_9 C16_9 S3_9 117.6(7) . . ?
C11_9 C16_9 S3_9 121.5(7) . . ?
C14_9 C17_9 C18_9 107.2(11) . . ?
C14_9 C17_9 C19_9 113.5(12) . . ?
C18_9 C17_9 C19_9 107.7(8) . . ?
C14_9 C17_9 C20_9 113.4(12) . . ?
C18_9 C17_9 C20_9 107.5(8) . . ?
C19_9 C17_9 C20_9 107.3(8) . . ?
O3_9 C21_9 C22_9 121.1(8) . . ?
O3_9 C21_9 C26_9 118.9(8) . . ?
C22_9 C21_9 C26_9 120.0 . . ?
C23_9 C22_9 C21_9 120.0 . . ?
C23_9 C22_9 S4_9 117.3(6) . . ?
C21_9 C22_9 S4_9 122.1(6) . . ?
C22_9 C23_9 C24_9 120.0 . . ?
C23_9 C24_9 C25_9 120.0 . . ?
C23_9 C24_9 C27_9 118.2(8) . . ?
C25_9 C24_9 C27_9 121.5(8) . . ?
C24_9 C25_9 C26_9 120.0 . . ?
C25_9 C26_9 C21_9 120.0 . . ?
C25_9 C26_9 S3_9 115.2(6) . . ?
C21_9 C26_9 S3_9 123.7(7) . . ?
C24_9 C27_9 C28_9 112.1(11) . . ?
C24_9 C27_9 C29_9 111.2(11) . . ?
C28_9 C27_9 C29_9 107.4(8) . . ?
C24_9 C27_9 C30_9 111.7(11) . . ?
C28_9 C27_9 C30_9 107.2(8) . . ?
C29_9 C27_9 C30_9 107.1(8) . . ?
O4_9 C31_9 C32_9 120.5(8) . . ?
O4_9 C31_9 C36_9 119.5(8) . . ?
C32_9 C31_9 C36_9 120.0 . . ?
C31_9 C32_9 C33_9 120.0 . . ?
C31_9 C32_9 S4_9 119.5(6) . . ?
C33_9 C32_9 S4_9 119.1(7) . . ?
C34_9 C33_9 C32_9 120.0 . . ?
C33_9 C34_9 C35_9 120.0 . . ?
C33_9 C34_9 C37_9 121.0(8) . . ?
C35_9 C34_9 C37_9 116.0(8) . . ?
C34_9 C35_9 C36_9 120.0 . . ?
C35_9 C36_9 C31_9 120.0 . . ?
C35_9 C36_9 S1_9 118.4(6) . . ?
C31_9 C36_9 S1_9 121.2(6) . . ?
C34_9 C37_9 C38_9 112.6(12) . . ?
C34_9 C37_9 C40_9 116.4(13) . . ?
C38_9 C37_9 C40_9 106.4(9) . . ?
C34_9 C37_9 C39_9 108.2(11) . . ?
C38_9 C37_9 C39_9 106.7(9) . . ?
C40_9 C37_9 C39_9 106.0(9) . . ?
C6_9 O1_9 Ti1_14 167.9(19) . . ?
C11_9 O2_9 Ti1_14 118.0(12) . . ?
C11_9 O2_9 Ag3_14 116.8(10) . . ?
Ti1_14 O2_9 Ag3_14 106.2(6) . . ?
C21_9 O3_9 Ti1_14 146(2) . . ?
C31_9 O4_9 Ti1_14 121.3(13) . . ?
C31_9 O4_9 Ag2_14 116.2(10) . . ?
Ti1_14 O4_9 Ag2_14 106.1(6) . . ?
C12_9 S2_9 C5_9 106.0(8) . . ?
C12_9 S2_9 Ag5_14 106.9(7) . . ?
C5_9 S2_9 Ag5_14 111.0(5) . . ?
C12_9 S2_9 Ag3_14 97.3(6) . . ?
C5_9 S2_9 Ag3_14 117.9(9) . . ?
Ag5_14 S2_9 Ag3_14 115.7(3) . . ?
C16_9 S3_9 C26_9 106.8(8) . . ?
C16_9 S3_9 Ag4_14 105.5(6) . . ?
C26_9 S3_9 Ag4_14 102.3(10) . . ?
C32_9 S4_9 C22_9 108.5(8) . . ?
C32_9 S4_9 Ag1_14 107.7(6) . . ?
C22_9 S4_9 Ag1_14 99.1(10) . . ?
C1_17 S1_17 C36_17 105.8(7) . . ?
C1_17 S1_17 Ag1_14 106.0(8) . . ?
C36_17 S1_17 Ag1_14 105.1(5) . . ?
C2_17 C1_17 C6_17 120.0 . . ?
C2_17 C1_17 S1_17 116.0(6) . . ?
C6_17 C1_17 S1_17 121.9(7) . . ?
C3_17 C2_17 C1_17 120.0 . . ?
C4_17 C3_17 C2_17 120.0 . . ?
C4_17 C3_17 C7_17 120.4(8) . . ?
C2_17 C3_17 C7_17 119.6(8) . . ?
C3_17 C4_17 C5_17 120.0 . . ?
C4_17 C5_17 C6_17 120.0 . . ?
C4_17 C5_17 S2_17 116.7(6) . . ?
C6_17 C5_17 S2_17 122.7(7) . . ?
O1_17 C6_17 C5_17 119.0(9) . . ?
O1_17 C6_17 C1_17 121.0(9) . . ?
C5_17 C6_17 C1_17 120.0 . . ?
C3_17 C7_17 C9_17 113.1(11) . . ?
C3_17 C7_17 C10_17 110.5(11) . . ?
C9_17 C7_17 C10_17 107.9(8) . . ?
C3_17 C7_17 C8_17 110.4(11) . . ?
C9_17 C7_17 C8_17 107.9(8) . . ?
C10_17 C7_17 C8_17 106.7(8) . . ?
O2_17 C11_17 C12_17 120.7(8) . . ?
O2_17 C11_17 C16_17 119.2(8) . . ?
C12_17 C11_17 C16_17 120.0 . . ?
C11_17 C12_17 C13_17 120.0 . . ?
C11_17 C12_17 S2_17 121.2(6) . . ?
C13_17 C12_17 S2_17 118.3(6) . . ?
C12_17 C13_17 C14_17 120.0 . . ?
C15_17 C14_17 C13_17 120.0 . . ?
C15_17 C14_17 C17_17 120.9(8) . . ?
C13_17 C14_17 C17_17 119.1(8) . . ?
C14_17 C15_17 C16_17 120.0 . . ?
C15_17 C16_17 C11_17 120.0 . . ?
C15_17 C16_17 S3_17 118.0(6) . . ?
C11_17 C16_17 S3_17 121.2(6) . . ?
C14_17 C17_17 C18_17 107.2(11) . . ?
C14_17 C17_17 C19_17 113.5(12) . . ?
C18_17 C17_17 C19_17 107.6(8) . . ?
C14_17 C17_17 C20_17 113.7(12) . . ?
C18_17 C17_17 C20_17 107.5(8) . . ?
C19_17 C17_17 C20_17 107.0(8) . . ?
O3_17 C21_17 C22_17 120.8(8) . . ?
O3_17 C21_17 C26_17 117.8(8) . . ?
C22_17 C21_17 C26_17 120.0 . . ?
C21_17 C22_17 C23_17 120.0 . . ?
C21_17 C22_17 S4_17 119.9(7) . . ?
C23_17 C22_17 S4_17 117.5(7) . . ?
C24_17 C23_17 C22_17 120.0 . . ?
C25_17 C24_17 C23_17 120.0 . . ?
C25_17 C24_17 C27_17 121.3(8) . . ?
C23_17 C24_17 C27_17 118.7(8) . . ?
C24_17 C25_17 C26_17 120.0 . . ?
C25_17 C26_17 C21_17 120.0 . . ?
C25_17 C26_17 S3_17 115.8(7) . . ?
C21_17 C26_17 S3_17 123.0(6) . . ?
C24_17 C27_17 C28_17 111.7(11) . . ?
C24_17 C27_17 C29_17 111.2(12) . . ?
C28_17 C27_17 C29_17 107.3(8) . . ?
C24_17 C27_17 C30_17 112.0(11) . . ?
C28_17 C27_17 C30_17 107.2(8) . . ?
C29_17 C27_17 C30_17 107.3(8) . . ?
O4_17 C31_17 C32_17 120.5(8) . . ?
O4_17 C31_17 C36_17 119.3(8) . . ?
C32_17 C31_17 C36_17 120.0 . . ?
C31_17 C32_17 C33_17 120.0 . . ?
C31_17 C32_17 S4_17 119.6(6) . . ?
C33_17 C32_17 S4_17 120.2(6) . . ?
C34_17 C33_17 C32_17 120.0 . . ?
C33_17 C34_17 C35_17 120.0 . . ?
C33_17 C34_17 C37_17 123.3(8) . . ?
C35_17 C34_17 C37_17 116.5(8) . . ?
C36_17 C35_17 C34_17 120.0 . . ?
C35_17 C36_17 C31_17 120.0 . . ?
C35_17 C36_17 S1_17 118.3(6) . . ?
C31_17 C36_17 S1_17 121.2(6) . . ?
C34_17 C37_17 C38_17 113.0(12) . . ?
C34_17 C37_17 C40_17 116.7(13) . . ?
C38_17 C37_17 C40_17 106.6(9) . . ?
C34_17 C37_17 C39_17 107.9(11) . . ?
C38_17 C37_17 C39_17 106.1(9) . . ?
C40_17 C37_17 C39_17 105.8(9) . . ?
C6_17 O1_17 Ti2_14 154.4(9) . . ?
C11_17 O2_17 Ti2_14 118.6(12) . . ?
C11_17 O2_17 Ag3_14 119.0(10) . . ?
Ti2_14 O2_17 Ag3_14 107.1(6) . . ?
C21_17 O3_17 Ti2_14 161.0(19) . . ?
C31_17 O4_17 Ti2_14 126.0(13) . . ?
C31_17 O4_17 Ag2_14 113.1(9) . . ?
Ti2_14 O4_17 Ag2_14 106.2(6) . . ?
C12_17 S2_17 C5_17 105.7(7) . . ?
C12_17 S2_17 Ag4_14 106.3(5) . . ?
C5_17 S2_17 Ag4_14 102.8(7) . . ?
C16_17 S3_17 C26_17 107.0(7) . . ?
C16_17 S3_17 Ag7_14 105.8(6) . . ?
C26_17 S3_17 Ag7_14 110.6(5) . . ?
C16_17 S3_17 Ag3_14 96.7(5) . . ?
C26_17 S3_17 Ag3_14 116.5(9) . . ?
Ag7_14 S3_17 Ag3_14 118.1(4) . . ?
C32_17 S4_17 C22_17 108.5(8) . . ?
C32_17 S4_17 Ag8_14 100.8(6) . . ?
C22_17 S4_17 Ag8_14 108.8(5) . . ?
C32_17 S4_17 Ag2_14 97.3(5) . . ?
C22_17 S4_17 Ag2_14 119.7(9) . . ?
Ag8_14 S4_17 Ag2_14 118.5(4) . . ?
C1_18 S1_18 C36_18 104.2(7) . . ?
C1_18 S1_18 Ag1_14 132.7(8) . . ?
C36_18 S1_18 Ag1_14 120.6(8) . . ?
C2_18 C1_18 C6_18 120.8(6) . . ?
C2_18 C1_18 S1_18 116.6(8) . . ?
C6_18 C1_18 S1_18 122.5(8) . . ?
C1_18 C2_18 C3_18 119.9(6) . . ?
C4_18 C3_18 C2_18 119.4(6) . . ?
C4_18 C3_18 C7_18 121.0(9) . . ?
C2_18 C3_18 C7_18 119.6(9) . . ?
C3_18 C4_18 C5_18 120.8(7) . . ?
C4_18 C5_18 C6_18 119.6(6) . . ?
C4_18 C5_18 S2_18 115.1(8) . . ?
C6_18 C5_18 S2_18 121.6(8) . . ?
O1_18 C6_18 C1_18 121.3(9) . . ?
O1_18 C6_18 C5_18 119.2(9) . . ?
C1_18 C6_18 C5_18 119.5(6) . . ?
C3_18 C7_18 C9_18 113.2(11) . . ?
C3_18 C7_18 C10_18 110.8(11) . . ?
C9_18 C7_18 C10_18 107.9(8) . . ?
C3_18 C7_18 C8_18 109.9(11) . . ?
C9_18 C7_18 C8_18 107.4(8) . . ?
C10_18 C7_18 C8_18 107.3(8) . . ?
O2_18 C11_18 C12_18 121.2(9) . . ?
O2_18 C11_18 C16_18 119.6(9) . . ?
C12_18 C11_18 C16_18 119.3(6) . . ?
C11_18 C12_18 C13_18 120.1(7) . . ?
C11_18 C12_18 S2_18 120.6(7) . . ?
C13_18 C12_18 S2_18 118.5(8) . . ?
C14_18 C13_18 C12_18 120.0(7) . . ?
C15_18 C14_18 C13_18 119.5(6) . . ?
C15_18 C14_18 C17_18 119.7(10) . . ?
C13_18 C14_18 C17_18 119.2(9) . . ?
C14_18 C15_18 C16_18 120.5(7) . . ?
C15_18 C16_18 C11_18 119.0(8) . . ?
C15_18 C16_18 S3_18 115.8(8) . . ?
C11_18 C16_18 S3_18 120.2(8) . . ?
C14_18 C17_18 C18_18 107.5(11) . . ?
C14_18 C17_18 C19_18 113.4(11) . . ?
C18_18 C17_18 C19_18 107.2(8) . . ?
C14_18 C17_18 C20_18 113.2(11) . . ?
C18_18 C17_18 C20_18 108.0(8) . . ?
C19_18 C17_18 C20_18 107.2(8) . . ?
C26_18 C21_18 C22_18 119.9(6) . . ?
C26_18 C21_18 O3_18 118.8(9) . . ?
C22_18 C21_18 O3_18 121.3(9) . . ?
C21_18 C22_18 C23_18 119.5(6) . . ?
C21_18 C22_18 S4_18 119.8(7) . . ?
C23_18 C22_18 S4_18 116.9(7) . . ?
C24_18 C23_18 C22_18 120.7(7) . . ?
C23_18 C24_18 C25_18 119.5(6) . . ?
C23_18 C24_18 C27_18 121.0(9) . . ?
C25_18 C24_18 C27_18 119.5(9) . . ?
C26_18 C25_18 C24_18 120.1(6) . . ?
C25_18 C26_18 C21_18 120.3(6) . . ?
C25_18 C26_18 S3_18 115.3(7) . . ?
C21_18 C26_18 S3_18 124.2(7) . . ?
C24_18 C27_18 C29_18 112.4(11) . . ?
C24_18 C27_18 C30_18 112.2(11) . . ?
C29_18 C27_18 C30_18 108.0(8) . . ?
C24_18 C27_18 C28_18 110.7(11) . . ?
C29_18 C27_18 C28_18 106.4(8) . . ?
C30_18 C27_18 C28_18 106.7(8) . . ?
O4_18 C31_18 C32_18 121.7(9) . . ?
O4_18 C31_18 C36_18 118.1(9) . . ?
C32_18 C31_18 C36_18 119.4(7) . . ?
C31_18 C32_18 C33_18 119.5(7) . . ?
C31_18 C32_18 S4_18 120.8(7) . . ?
C33_18 C32_18 S4_18 119.3(7) . . ?
C34_18 C33_18 C32_18 120.3(7) . . ?
C33_18 C34_18 C35_18 119.7(6) . . ?
C33_18 C34_18 C37_18 122.6(9) . . ?
C35_18 C34_18 C37_18 117.6(9) . . ?
C34_18 C35_18 C36_18 119.7(7) . . ?
C35_18 C36_18 C31_18 119.2(8) . . ?
C35_18 C36_18 S1_18 118.1(8) . . ?
C31_18 C36_18 S1_18 119.3(8) . . ?
C34_18 C37_18 C38_18 113.0(11) . . ?
C34_18 C37_18 C40_18 116.7(13) . . ?
C38_18 C37_18 C40_18 106.3(8) . . ?
C34_18 C37_18 C39_18 108.0(11) . . ?
C38_18 C37_18 C39_18 105.9(9) . . ?
C40_18 C37_18 C39_18 106.2(8) . . ?
C6_18 O1_18 Ti4_14 147.0(11) . . ?
C11_18 O2_18 Ti4_14 131(2) . . ?
C21_18 O3_18 Ti4_14 150.7(12) . . ?
C31_18 O4_18 Ti4_14 131(2) . . ?
C12_18 S2_18 C5_18 106.0(8) . . ?
C12_18 S2_18 Ag8_14 101.4(6) . . ?
C5_18 S2_18 Ag8_14 113.5(7) . . ?
C16_18 S3_18 C26_18 104.4(7) . . ?
C32_18 S4_18 C22_18 107.3(8) . . ?
C32_18 S4_18 Ag6_14 107.3(7) . . ?
C22_18 S4_18 Ag6_14 106.6(7) . . ?
C1_19 S1_19 C36_19 102.4(13) . . ?
C1_19 S1_19 Ag4_14 128.5(10) . . ?
C36_19 S1_19 Ag4_14 125.7(11) . . ?
C1_19 S1_19 Ag3_14 103.3(8) . . ?
C36_19 S1_19 Ag3_14 105.7(8) . . ?
Ag4_14 S1_19 Ag3_14 82.1(3) . . ?
C2_19 C1_19 C6_19 120.0 . . ?
C2_19 C1_19 S1_19 117.1(10) . . ?
C6_19 C1_19 S1_19 122.9(10) . . ?
C1_19 C2_19 C3_19 120.0 . . ?
C4_19 C3_19 C2_19 120.0 . . ?
C4_19 C3_19 C7_19 124.1(12) . . ?
C2_19 C3_19 C7_19 115.4(12) . . ?
C3_19 C4_19 C5_19 120.0 . . ?
C6_19 C5_19 C4_19 120.0 . . ?
C6_19 C5_19 S2_19 121.8(10) . . ?
C4_19 C5_19 S2_19 117.3(10) . . ?
O1_19 C6_19 C5_19 119.2(13) . . ?
O1_19 C6_19 C1_19 120.5(13) . . ?
C5_19 C6_19 C1_19 120.0 . . ?
C3_19 C7_19 C9_19 110.9(19) . . ?
C3_19 C7_19 C10_19 112.6(18) . . ?
C9_19 C7_19 C10_19 107.6(18) . . ?
C3_19 C7_19 C8_19 109.4(14) . . ?
C9_19 C7_19 C8_19 108.1(18) . . ?
C10_19 C7_19 C8_19 108.1(17) . . ?
O2_19 C11_19 C12_19 121.7(13) . . ?
O2_19 C11_19 C16_19 118.1(13) . . ?
C12_19 C11_19 C16_19 120.0 . . ?
C13_19 C12_19 C11_19 120.0 . . ?
C13_19 C12_19 S2_19 120.2(10) . . ?
C11_19 C12_19 S2_19 119.6(10) . . ?
C12_19 C13_19 C14_19 120.0 . . ?
C15_19 C14_19 C13_19 120.0 . . ?
C15_19 C14_19 C17_19 118.1(12) . . ?
C13_19 C14_19 C17_19 121.3(12) . . ?
C14_19 C15_19 C16_19 120.0 . . ?
C15_19 C16_19 C11_19 120.0 . . ?
C15_19 C16_19 S3_19 116.4(10) . . ?
C11_19 C16_19 S3_19 123.0(10) . . ?
C20_19 C17_19 C19_19 106.1(18) . . ?
C20_19 C17_19 C18_19 110.7(19) . . ?
C19_19 C17_19 C18_19 105.0(18) . . ?
C20_19 C17_19 C14_19 112.0(19) . . ?
C19_19 C17_19 C14_19 113(2) . . ?
C18_19 C17_19 C14_19 109.8(18) . . ?
C22_19 C21_19 C26_19 120.0 . . ?
C22_19 C21_19 O3_19 122.5(12) . . ?
C26_19 C21_19 O3_19 117.5(12) . . ?
C23_19 C22_19 C21_19 120.0 . . ?
C23_19 C22_19 S4_19 117.0(10) . . ?
C21_19 C22_19 S4_19 120.5(11) . . ?
C22_19 C23_19 C24_19 120.0 . . ?
C25_19 C24_19 C23_19 120.0 . . ?
C25_19 C24_19 C27_19 120.0(12) . . ?
C23_19 C24_19 C27_19 120.0(12) . . ?
C24_19 C25_19 C26_19 120.0 . . ?
C25_19 C26_19 C21_19 120.0 . . ?
C25_19 C26_19 S3_19 116.2(10) . . ?
C21_19 C26_19 S3_19 123.8(10) . . ?
C24_19 C27_19 C30_19 115.3(16) . . ?
C24_19 C27_19 C29_19 113.3(17) . . ?
C30_19 C27_19 C29_19 110.2(18) . . ?
C24_19 C27_19 C28_19 107.7(17) . . ?
C30_19 C27_19 C28_19 106.2(18) . . ?
C29_19 C27_19 C28_19 103.3(17) . . ?
O4_19 C31_19 C32_19 121.1(13) . . ?
O4_19 C31_19 C36_19 118.7(13) . . ?
C32_19 C31_19 C36_19 120.0 . . ?
C33_19 C32_19 C31_19 120.0 . . ?
C33_19 C32_19 S4_19 120.6(10) . . ?
C31_19 C32_19 S4_19 119.3(10) . . ?
C34_19 C33_19 C32_19 120.0 . . ?
C35_19 C34_19 C33_19 120.0 . . ?
C35_19 C34_19 C37_19 116.1(13) . . ?
C33_19 C34_19 C37_19 123.4(13) . . ?
C36_19 C35_19 C34_19 120.0 . . ?
C35_19 C36_19 C31_19 120.0 . . ?
C35_19 C36_19 S1_19 120.1(10) . . ?
C31_19 C36_19 S1_19 119.9(10) . . ?
C34_19 C37_19 C38_19 113.7(18) . . ?
C34_19 C37_19 C40_19 116(2) . . ?
C38_19 C37_19 C40_19 106.0(17) . . ?
C34_19 C37_19 C39_19 107.1(18) . . ?
C38_19 C37_19 C39_19 105.5(18) . . ?
C40_19 C37_19 C39_19 107.6(18) . . ?
C6_19 O1_19 Ti3_14 143.7(19) . . ?
C11_19 O2_19 Ti3_14 129.3(19) . . ?
C21_19 O3_19 Ti3_14 135.2(11) . . ?
C31_19 O4_19 Ti3_14 140(2) . . ?
C5_19 S2_19 C12_19 108.4(13) . . ?
C5_19 S2_19 Ag5_14 108.3(9) . . ?
C12_19 S2_19 Ag5_14 102.9(8) . . ?
C26_19 S3_19 C16_19 100.8(12) . . ?
C32_19 S4_19 C22_19 106.1(13) . . ?
C32_19 S4_19 Ag7_14 111.4(9) . . ?
C22_19 S4_19 Ag7_14 107.4(9) . . ?
N2_16 C1_16 N1_16 117(2) . . ?
N2_16 C2_16 C3_16 110.0(16) . . ?
N2_16 C2_16 C5_16 120.8(17) . . ?
C3_16 C2_16 C5_16 129.2(17) . . ?
C2_16 C3_16 N1_16 105.5(17) . . ?
C2_16 C3_16 C4_16 138.2(19) . . ?
N1_16 C3_16 C4_16 113.9(16) . . ?
O2_16 C4_16 O1_16 123.5(13) . . ?
O2_16 C4_16 C3_16 117.9(10) . . ?
O1_16 C4_16 C3_16 117.8(10) . . ?
O4_16 C5_16 O3_16 123.3(12) . . ?
O4_16 C5_16 C2_16 118.4(10) . . ?
O3_16 C5_16 C2_16 117.7(10) . . ?
C1_16 N1_16 C3_16 103.2(19) . . ?
C1_16 N1_16 Ti5_14 149(2) . . ?
C3_16 N1_16 Ti5_14 107.5(15) . . ?
C1_16 N2_16 C2_16 103.1(19) . . ?
C1_16 N2_16 Ag5_14 130(2) . . ?
C2_16 N2_16 Ag5_14 127.3(18) . . ?
C4_16 O1_16 Ti5_14 121.1(13) . . ?
N2_23 C1_23 N1_23 116(2) . . ?
C3_23 C2_23 N2_23 110.3(13) . . ?
C3_23 C2_23 C5_23 135.4(11) . . ?
N2_23 C2_23 C5_23 114.3(13) . . ?
C2_23 C3_23 N1_23 106.6(13) . . ?
C2_23 C3_23 C4_23 136.3(10) . . ?
N1_23 C3_23 C4_23 117.1(13) . . ?
O2_23 C4_23 O1_23 123.2(12) . . ?
O2_23 C4_23 C3_23 118.9(9) . . ?
O1_23 C4_23 C3_23 117.9(9) . . ?
O3_23 C5_23 O4_23 124.4(12) . . ?
O3_23 C5_23 C2_23 118.6(9) . . ?
O4_23 C5_23 C2_23 117.0(9) . . ?
C1_23 N1_23 C3_23 103.8(18) . . ?
C1_23 N1_23 Ag8_14 130.9(18) . . ?
C3_23 N1_23 Ag8_14 125.1(15) . . ?
C1_23 N2_23 C2_23 103.6(19) . . ?
C1_23 N2_23 Ti7_14 146(2) . . ?
C2_23 N2_23 Ti7_14 110.0(13) . . ?
C5_23 O4_23 Ti7_14 121.8(11) . . ?
O1_24 C1_24 N1_24 120.1(18) . . ?
C1_24 O1_24 Ti3 144.4(14) . . ?
C1_24 N1_24 C3_24 125.8(14) . . ?
C1_24 N1_24 C2_24 118.2(17) . . ?
C3_24 N1_24 C2_24 116.0(16) . . ?
N2_22 C1_22 N1_22 118(2) . . ?
C3_22 C2_22 N2_22 107.7(18) . . ?
C3_22 C2_22 C5_22 130(2) . . ?
N2_22 C2_22 C5_22 116.7(19) . . ?
C2_22 C3_22 N1_22 107.0(16) . . ?
C2_22 C3_22 C4_22 139(2) . . ?
N1_22 C3_22 C4_22 112.7(14) . . ?
O2_22 C4_22 O1_22 122.8(14) . . ?
O2_22 C4_22 C3_22 118.2(11) . . ?
O1_22 C4_22 C3_22 117.9(11) . . ?
O4_22 C5_22 O3_22 123.5(12) . . ?
O4_22 C5_22 C2_22 118.4(10) . . ?
O3_22 C5_22 C2_22 118.1(10) . . ?
C1_22 N1_22 C3_22 102.0(19) . . ?
C1_22 N1_22 Ti8_14 147(2) . . ?
C3_22 N1_22 Ti8_14 111.1(14) . . ?
C1_22 N2_22 C2_22 103(2) . . ?
C1_22 N2_22 Ag6_14 127(2) . . ?
C2_22 N2_22 Ag6_14 127.3(18) . . ?
C4_22 O1_22 Ti8_14 122.0(16) . . ?
N2_25 C1_25 N1_25 116(2) . . ?
C3_25 C2_25 N2_25 110.3(17) . . ?
C3_25 C2_25 C5_25 130(2) . . ?
N2_25 C2_25 C5_25 115.6(17) . . ?
C2_25 C3_25 N1_25 104.5(15) . . ?
C2_25 C3_25 C4_25 137.5(17) . . ?
N1_25 C3_25 C4_25 118.0(15) . . ?
O2_25 C4_25 O1_25 122.6(14) . . ?
O2_25 C4_25 C3_25 117.7(11) . . ?
O1_25 C4_25 C3_25 117.2(11) . . ?
O3_25 C5_25 O4_25 123.7(12) . . ?
O3_25 C5_25 C2_25 118.5(10) . . ?
O4_25 C5_25 C2_25 117.8(10) . . ?
C1_25 N1_25 C3_25 105.5(18) . . ?
C1_25 N1_25 Ag7_14 129.1(19) . . ?
C3_25 N1_25 Ag7_14 124.8(16) . . ?
C1_25 N2_25 C2_25 102(2) . . ?
C1_25 N2_25 Ti6_14 149(2) . . ?
C2_25 N2_25 Ti6_14 107.6(15) . . ?
C5_25 O4_25 Ti6_14 119.0(14) . . ?
N2_21 C1_21 N1_21 116(3) . . ?
C3_21 C2_21 N2_21 109.1(17) . . ?
C3_21 C2_21 C5_21 135.3(18) . . ?
N2_21 C2_21 C5_21 115.5(16) . . ?
C2_21 C3_21 N1_21 105.4(17) . . ?
C2_21 C3_21 C4_21 140(3) . . ?
N1_21 C3_21 C4_21 111.5(16) . . ?
O2_21 C4_21 O1_21 123.4(13) . . ?
O2_21 C4_21 C3_21 118.1(11) . . ?
O1_21 C4_21 C3_21 117.6(11) . . ?
O3_21 C5_21 O4_21 123.4(13) . . ?
O3_21 C5_21 C2_21 118.3(10) . . ?
O4_21 C5_21 C2_21 117.8(10) . . ?
C1_21 N1_21 C3_21 103(2) . . ?
C1_21 N1_21 Ti5_14 142(2) . . ?
C3_21 N1_21 Ti5_14 114.4(16) . . ?
C1_21 N2_21 C2_21 104(2) . . ?
C1_21 N2_21 Ti6_14 143(2) . . ?
C2_21 N2_21 Ti6_14 112.3(18) . . ?
C4_21 O1_21 Ti5_14 121.0(14) . . ?
C4_21 O2_21 Na1_14 150.9(17) . . ?
C5_21 O3_21 Na1_14 152.8(15) . . ?
C5_21 O4_21 Ti6_14 117.3(13) . . ?
N2_26 C1_26 N1_26 116(2) . . ?
C3_26 C2_26 N2_26 110.7(17) . . ?
C3_26 C2_26 C5_26 133.6(19) . . ?
N2_26 C2_26 C5_26 115.4(16) . . ?
C2_26 C3_26 N1_26 104.3(16) . . ?
C2_26 C3_26 C4_26 143.1(18) . . ?
N1_26 C3_26 C4_26 112.5(15) . . ?
O2_26 C4_26 O1_26 122.6(13) . . ?
O2_26 C4_26 C3_26 118.3(11) . . ?
O1_26 C4_26 C3_26 117.6(11) . . ?
O3_26 C5_26 O4_26 123.9(12) . . ?
O3_26 C5_26 C2_26 117.9(10) . . ?
O4_26 C5_26 C2_26 118.0(10) . . ?
C1_26 N1_26 C3_26 105(2) . . ?
C1_26 N1_26 Ti7_14 141(2) . . ?
C3_26 N1_26 Ti7_14 113.1(16) . . ?
C1_26 N2_26 C2_26 104(2) . . ?
C1_26 N2_26 Ti8_14 142(2) . . ?
C2_26 N2_26 Ti8_14 112.6(17) . . ?
C4_26 O1_26 Ti7_14 116.8(14) . . ?
C4_26 O2_26 Na1_14 145.9(14) . . ?
C5_26 O3_26 Na1_14 152(3) . . ?
C5_26 O4_26 Ti8_14 117.2(14) . . ?
O1_41 C1_41 C3_41 110.5(10) . . ?
O1_41 C1_41 C2_41 109.8(9) . . ?
C3_41 C1_41 C2_41 116.6(14) . . ?
C1_41 O1_41 Ti2 146.2(9) . . ?
O1_27 C1_27 C3_27 109.6(11) . . ?
O1_27 C1_27 C2_27 109.9(11) . . ?
C3_27 C1_27 C2_27 117.2(17) . . ?
C1_27 O1_27 Ti6_14 141(2) . . ?
O1_28 C1_28 C3_28 109.4(11) . . ?
O1_28 C1_28 C2_28 109.5(11) . . ?
C3_28 C1_28 C2_28 118.1(17) . . ?
C1_28 O1_28 Ti6_14 158(3) . . ?
O1_29 C1_29 C3_29 109.8(11) . . ?
O1_29 C1_29 C2_29 109.5(11) . . ?
C3_29 C1_29 C2_29 118.2(17) . . ?
C1_29 O1_29 Ti7_14 150(2) . . ?
O1_30 C1_30 C3_30 109.4(11) . . ?
O1_30 C1_30 C2_30 109.6(11) . . ?
C3_30 C1_30 C2_30 117.9(17) . . ?
C1_30 O1_30 Ti7_14 127(2) . . ?
O1_31 C1_31 C3_31 109.9(11) . . ?
O1_31 C1_31 C2_31 109.8(11) . . ?
C3_31 C1_31 C2_31 118.3(17) . . ?
C1_31 O1_31 Ti5_14 137(2) . . ?
O1_32 C1_32 C3_32 108.9(11) . . ?
O1_32 C1_32 C2_32 109.2(11) . . ?
C3_32 C1_32 C2_32 116.4(17) . . ?
C1_32 O1_32 Ti5_14 167(3) . . ?
O1_33 C1_33 C2_33 109.9(11) . . ?
O1_33 C1_33 C3_33 109.6(11) . . ?
C2_33 C1_33 C3_33 117.3(17) . . ?
C1_33 O1_33 Ti8_14 146(3) . . ?
O1_34 C1_34 C3_34 109.3(11) . . ?
O1_34 C1_34 C2_34 109.5(11) . . ?
C3_34 C1_34 C2_34 117.7(17) . . ?
C1_34 O1_34 Ti8_14 131(3) . . ?
O1_35 C1_35 C3_35 110.2(11) . . ?
O1_35 C1_35 C2_35 109.8(11) . . ?
C3_35 C1_35 C2_35 119.4(17) . . ?
C1_35 O1_35 Ti3_14 140.0(19) . . ?
C1_35 O1_35 Ag3_14 117.6(17) . . ?
Ti3_14 O1_35 Ag3_14 98.3(12) . . ?

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
Ti1 O1 Ti1 O2 -0.9(6) 3_655 . . . ?
Ag1 O1 Ti1 O2 -106.0(6) . . . . ?
Ag2 O1 Ti1 O2 104.8(5) . . . . ?
Ti1 O1 Ti1 O1_1 179.8(5) 3_655 . . . ?
Ag1 O1 Ti1 O1_1 74.7(4) . . . . ?
Ag2 O1 Ti1 O1_1 -74.5(4) . . . . ?
Ti1 O1 Ti1 O4_1 -94.7(5) 3_655 . . . ?
Ag1 O1 Ti1 O4_1 160.2(4) . . . . ?
Ag2 O1 Ti1 O4_1 11.0(4) . . . . ?
Ti1 O1 Ti1 O2_1 93.3(5) 3_655 . . . ?
Ag1 O1 Ti1 O2_1 -11.8(5) . . . . ?
Ag2 O1 Ti1 O2_1 -161.0(4) . . . . ?
Ag1 O1 Ti1 Ti1 -105.2(7) . . . 3_655 ?
Ag2 O1 Ti1 Ti1 105.6(6) . . . 3_655 ?
Ti1 O2 Ti1 O1 0.9(6) 3_655 . . . ?
Ti1 O2 Ti1 O3_1 -179.1(5) 3_655 . . . ?
Ti1 O2 Ti1 O4_1 93.7(5) 3_655 . . . ?
Ti1 O2 Ti1 O2_1 -92.1(5) 3_655 . . . ?
Ti2_14 O6_14 Ti1_14 O1_9 178.7(11) . . . . ?
Ti2_14 O6_14 Ti1_14 O3_9 -8(6) . . . . ?
Ti2_14 O6_14 Ti1_14 O5_14 -2.0(11) . . . . ?
Ti2_14 O6_14 Ti1_14 O4_9 -94.1(11) . . . . ?
Ti2_14 O6_14 Ti1_14 O2_9 89.6(11) . . . . ?
Ti1_14 O5_14 Ti2_14 O6_14 -2.0(11) . . . . ?
Ag1_14 O5_14 Ti2_14 O6_14 102.2(12) . . . . ?
Ag4_14 O5_14 Ti2_14 O6_14 -104.3(11) . . . . ?
Ti1_14 O5_14 Ti2_14 O1_17 179.0(9) . . . . ?
Ag1_14 O5_14 Ti2_14 O1_17 -76.9(9) . . . . ?
Ag4_14 O5_14 Ti2_14 O1_17 76.6(9) . . . . ?
Ti1_14 O5_14 Ti2_14 O4_17 -95.4(9) . . . . ?
Ag1_14 O5_14 Ti2_14 O4_17 8.7(10) . . . . ?
Ag4_14 O5_14 Ti2_14 O4_17 162.2(8) . . . . ?
Ti1_14 O5_14 Ti2_14 O2_17 92.4(9) . . . . ?
Ag1_14 O5_14 Ti2_14 O2_17 -163.4(8) . . . . ?
Ag4_14 O5_14 Ti2_14 O2_17 -10.0(9) . . . . ?
Ag1_14 O5_14 Ti2_14 Ti1_14 104.2(12) . . . . ?
Ag4_14 O5_14 Ti2_14 Ti1_14 -102.4(11) . . . . ?
Ti1_14 O6_14 Ti2_14 O5_14 2.1(11) . . . . ?
Ti1_14 O6_14 Ti2_14 O3_17 -179.9(11) . . . . ?
Ti1_14 O6_14 Ti2_14 O1_17 6(5) . . . . ?
Ti1_14 O6_14 Ti2_14 O4_17 94.1(10) . . . . ?
Ti1_14 O6_14 Ti2_14 O2_17 -92.8(10) . . . . ?
C36_1 S1_1 C1_1 C2_1 -138.4(4) . . . . ?
Ag2 S1_1 C1_1 C2_1 110.6(3) . . . . ?
C36_1 S1_1 C1_1 C6_1 55.9(8) . . . . ?
Ag2 S1_1 C1_1 C6_1 -55.1(7) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
S1_1 C1_1 C2_1 C3_1 -166.1(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C7_1 -179.7(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C7_1 C3_1 C4_1 C5_1 179.7(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C3_1 C4_1 C5_1 S2_1 167.4(8) . . . . ?
C4_1 C5_1 C6_1 O1_1 -178.6(4) . . . . ?
S2_1 C5_1 C6_1 O1_1 15.2(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
S2_1 C5_1 C6_1 C1_1 -166.2(8) . . . . ?
C2_1 C1_1 C6_1 O1_1 178.6(4) . . . . ?
S1_1 C1_1 C6_1 O1_1 -16.4(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
S1_1 C1_1 C6_1 C5_1 165.0(8) . . . . ?
C2_1 C3_1 C7_1 C9_1 -123.5(14) . . . . ?
C4_1 C3_1 C7_1 C9_1 56.8(14) . . . . ?
C2_1 C3_1 C7_1 C8_1 -2.0(13) . . . . ?
C4_1 C3_1 C7_1 C8_1 178.3(13) . . . . ?
C2_1 C3_1 C7_1 C10_1 116.7(14) . . . . ?
C4_1 C3_1 C7_1 C10_1 -63.0(14) . . . . ?
O2_1 C11_1 C12_1 C13_1 178.5(9) . . . . ?
C16_1 C11_1 C12_1 C13_1 0.0 . . . . ?
O2_1 C11_1 C12_1 S2_1 -9.4(8) . . . . ?
C16_1 C11_1 C12_1 S2_1 172.1(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.0 . . . . ?
S2_1 C12_1 C13_1 C14_1 -172.3(7) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.0 . . . . ?
C12_1 C13_1 C14_1 C17_1 178.9(9) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.0 . . . . ?
C17_1 C14_1 C15_1 C16_1 -178.9(9) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.0 . . . . ?
C14_1 C15_1 C16_1 S3_1 171.5(7) . . . . ?
O2_1 C11_1 C16_1 C15_1 -178.5(8) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.0 . . . . ?
O2_1 C11_1 C16_1 S3_1 10.1(8) . . . . ?
C12_1 C11_1 C16_1 S3_1 -171.4(7) . . . . ?
C15_1 C14_1 C17_1 C18_1 -104.6(10) . . . . ?
C13_1 C14_1 C17_1 C18_1 76.5(11) . . . . ?
C15_1 C14_1 C17_1 C20_1 14.6(12) . . . . ?
C13_1 C14_1 C17_1 C20_1 -164.3(10) . . . . ?
C15_1 C14_1 C17_1 C19_1 136.6(10) . . . . ?
C13_1 C14_1 C17_1 C19_1 -42.3(12) . . . . ?
O3_1 C21_1 C22_1 C23_1 -179.9(8) . . . . ?
C26_1 C21_1 C22_1 C23_1 0.0 . . . . ?
O3_1 C21_1 C22_1 S4_1 16.7(8) . . . . ?
C26_1 C21_1 C22_1 S4_1 -163.4(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.0 . . . . ?
S4_1 C22_1 C23_1 C24_1 163.7(7) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.0 . . . . ?
C22_1 C23_1 C24_1 C27_1 179.9(9) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.0 . . . . ?
C27_1 C24_1 C25_1 C26_1 -179.9(9) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.0 . . . . ?
C24_1 C25_1 C26_1 S3_1 -168.5(7) . . . . ?
O3_1 C21_1 C26_1 C25_1 179.9(8) . . . . ?
C22_1 C21_1 C26_1 C25_1 0.0 . . . . ?
O3_1 C21_1 C26_1 S3_1 -12.3(8) . . . . ?
C22_1 C21_1 C26_1 S3_1 167.9(7) . . . . ?
C23_1 C24_1 C27_1 C28_1 164.3(9) . . . . ?
C25_1 C24_1 C27_1 C28_1 -15.8(11) . . . . ?
C23_1 C24_1 C27_1 C30_1 43.1(11) . . . . ?
C25_1 C24_1 C27_1 C30_1 -137.0(9) . . . . ?
C23_1 C24_1 C27_1 C29_1 -76.1(10) . . . . ?
C25_1 C24_1 C27_1 C29_1 103.8(10) . . . . ?
O4_1 C31_1 C32_1 C33_1 173.5(8) . . . . ?
C36_1 C31_1 C32_1 C33_1 0.0 . . . . ?
O4_1 C31_1 C32_1 S4_1 -14.4(8) . . . . ?
C36_1 C31_1 C32_1 S4_1 172.1(7) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.0 . . . . ?
S4_1 C32_1 C33_1 C34_1 -172.1(7) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.0 . . . . ?
C32_1 C33_1 C34_1 C37_1 -179.1(9) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.0 . . . . ?
C37_1 C34_1 C35_1 C36_1 179.2(9) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.0 . . . . ?
C34_1 C35_1 C36_1 S1_1 174.2(7) . . . . ?
O4_1 C31_1 C36_1 C35_1 -173.5(8) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.0 . . . . ?
O4_1 C31_1 C36_1 S1_1 12.4(8) . . . . ?
C32_1 C31_1 C36_1 S1_1 -174.0(7) . . . . ?
C1_1 S1_1 C36_1 C35_1 86.7(6) . . . . ?
Ag2 S1_1 C36_1 C35_1 -163.2(4) . . . . ?
C1_1 S1_1 C36_1 C31_1 -99.1(6) . . . . ?
Ag2 S1_1 C36_1 C31_1 10.9(6) . . . . ?
C33_1 C34_1 C37_1 C38_1 42.4(12) . . . . ?
C35_1 C34_1 C37_1 C38_1 -136.7(10) . . . . ?
C33_1 C34_1 C37_1 C40_1 166.2(10) . . . . ?
C35_1 C34_1 C37_1 C40_1 -13.0(12) . . . . ?
C33_1 C34_1 C37_1 C39_1 -74.5(11) . . . . ?
C35_1 C34_1 C37_1 C39_1 106.3(10) . . . . ?
C5_1 C6_1 O1_1 Ti1 -91.8(12) . . . . ?
C1_1 C6_1 O1_1 Ti1 89.6(12) . . . . ?
C12_1 C11_1 O2_1 Ti1 -89.9(7) . . . . ?
C16_1 C11_1 O2_1 Ti1 88.6(8) . . . . ?
C12_1 C11_1 O2_1 Ag4 137.8(5) . . . . ?
C16_1 C11_1 O2_1 Ag4 -43.7(8) . . . . ?
C22_1 C21_1 O3_1 Ti1 -90.3(11) . . . . ?
C26_1 C21_1 O3_1 Ti1 89.8(11) . . . . ?
C32_1 C31_1 O4_1 Ti1 -85.0(8) . . . . ?
C36_1 C31_1 O4_1 Ti1 88.5(8) . . . . ?
C32_1 C31_1 O4_1 Ag3 48.8(8) . . . . ?
C36_1 C31_1 O4_1 Ag3 -137.6(5) . . . . ?
C13_1 C12_1 S2_1 C5_1 -90.3(6) . . . . ?
C11_1 C12_1 S2_1 C5_1 97.5(6) . . . . ?
C13_1 C12_1 S2_1 Ag1 161.5(4) . . . . ?
C11_1 C12_1 S2_1 Ag1 -10.7(6) . . . . ?
C6_1 C5_1 S2_1 C12_1 -54.2(8) . . . . ?
C4_1 C5_1 S2_1 C12_1 139.0(4) . . . . ?
C6_1 C5_1 S2_1 Ag1 56.2(7) . . . . ?
C4_1 C5_1 S2_1 Ag1 -110.6(3) . . . . ?
C15_1 C16_1 S3_1 C26_1 87.6(6) . . . . ?
C11_1 C16_1 S3_1 C26_1 -101.0(6) . . . . ?
C15_1 C16_1 S3_1 Ag5 -31.6(5) . . . . ?
C11_1 C16_1 S3_1 Ag5 139.9(4) . . . . ?
C15_1 C16_1 S3_1 Ag4 -150.5(4) . . . . ?
C11_1 C16_1 S3_1 Ag4 21.0(5) . . . . ?
C25_1 C26_1 S3_1 C16_1 -137.8(5) . . . . ?
C21_1 C26_1 S3_1 C16_1 54.0(6) . . . . ?
C25_1 C26_1 S3_1 Ag5 -23.3(5) . . . . ?
C21_1 C26_1 S3_1 Ag5 168.5(4) . . . . ?
C25_1 C26_1 S3_1 Ag4 113.8(4) . . . . ?
C21_1 C26_1 S3_1 Ag4 -54.4(6) . . . . ?
C31_1 C32_1 S4_1 C22_1 103.4(5) . . . . ?
C33_1 C32_1 S4_1 C22_1 -84.5(6) . . . . ?
C31_1 C32_1 S4_1 Ag6 -138.9(4) . . . . ?
C33_1 C32_1 S4_1 Ag6 33.2(5) . . . . ?
C31_1 C32_1 S4_1 Ag3 -20.3(5) . . . . ?
C33_1 C32_1 S4_1 Ag3 151.8(4) . . . . ?
C21_1 C22_1 S4_1 C32_1 -58.0(6) . . . . ?
C23_1 C22_1 S4_1 C32_1 138.3(5) . . . . ?
C21_1 C22_1 S4_1 Ag6 -173.3(4) . . . . ?
C23_1 C22_1 S4_1 Ag6 23.0(5) . . . . ?
C21_1 C22_1 S4_1 Ag3 51.7(6) . . . . ?
C23_1 C22_1 S4_1 Ag3 -112.0(4) . . . . ?
Ti3 O1_2 C1_2 C2_2 -93.9(9) . . . . ?
Ti3 O1_2 C1_2 C6_2 86.7(10) . . . . ?
O1_2 C1_2 C2_2 C3_2 -179.4(9) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
O1_2 C1_2 C2_2 S1_2 2.0(9) . . . . ?
C6_2 C1_2 C2_2 S1_2 -178.7(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
S1_2 C2_2 C3_2 C4_2 178.7(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C7_2 178.2(11) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C7_2 C4_2 C5_2 C6_2 -178.1(11) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C4_2 C5_2 C6_2 S2_2 170.9(7) . . . . ?
O1_2 C1_2 C6_2 C5_2 179.4(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
O1_2 C1_2 C6_2 S2_2 9.0(9) . . . . ?
C2_2 C1_2 C6_2 S2_2 -170.4(8) . . . . ?
C5_2 C4_2 C7_2 C9_2 -120.0(11) . . . . ?
C3_2 C4_2 C7_2 C9_2 61.8(12) . . . . ?
C5_2 C4_2 C7_2 C8_2 120.1(11) . . . . ?
C3_2 C4_2 C7_2 C8_2 -58.1(13) . . . . ?
C5_2 C4_2 C7_2 C10_2 -0.6(14) . . . . ?
C3_2 C4_2 C7_2 C10_2 -178.8(10) . . . . ?
Ti3 O2_2 C11_2 C12_2 -86.6(10) . . . . ?
Ti3 O2_2 C11_2 C16_2 89.8(11) . . . . ?
O2_2 C11_2 C12_2 C13_2 176.4(10) . . . . ?
C16_2 C11_2 C12_2 C13_2 0.0 . . . . ?
O2_2 C11_2 C12_2 S2_2 -10.0(10) . . . . ?
C16_2 C11_2 C12_2 S2_2 173.6(8) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.0 . . . . ?
S2_2 C12_2 C13_2 C14_2 -174.0(8) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.0 . . . . ?
C12_2 C13_2 C14_2 C17_2 -179.6(10) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.0 . . . . ?
C17_2 C14_2 C15_2 C16_2 179.6(10) . . . . ?
C14_2 C15_2 C16_2 C11_2 0.0 . . . . ?
C14_2 C15_2 C16_2 S3_2 -178.9(8) . . . . ?
O2_2 C11_2 C16_2 C15_2 -176.4(10) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.0 . . . . ?
O2_2 C11_2 C16_2 S3_2 2.4(10) . . . . ?
C12_2 C11_2 C16_2 S3_2 178.8(8) . . . . ?
C13_2 C14_2 C17_2 C20_2 -65.1(12) . . . . ?
C15_2 C14_2 C17_2 C20_2 115.3(10) . . . . ?
C13_2 C14_2 C17_2 C19_2 175.9(10) . . . . ?
C15_2 C14_2 C17_2 C19_2 -3.7(13) . . . . ?
C13_2 C14_2 C17_2 C18_2 52.5(12) . . . . ?
C15_2 C14_2 C17_2 C18_2 -127.1(10) . . . . ?
C1_2 C2_2 S1_2 C2_2 87.7(8) . . . 3_655 ?
C3_2 C2_2 S1_2 C2_2 -91.0(8) . . . 3_655 ?
C1_2 C2_2 S1_2 Ag2 -112.6(6) . . . . ?
C3_2 C2_2 S1_2 Ag2 68.8(7) . . . . ?
C1_2 C2_2 S1_2 Ag3 -21.6(6) . . . . ?
C3_2 C2_2 S1_2 Ag3 159.7(4) . . . . ?
C11_2 C12_2 S2_2 C6_2 88.0(7) . . . . ?
C13_2 C12_2 S2_2 C6_2 -98.2(6) . . . . ?
C11_2 C12_2 S2_2 Ag6 -23.9(6) . . . . ?
C13_2 C12_2 S2_2 Ag6 149.9(5) . . . . ?
C5_2 C6_2 S2_2 C12_2 104.0(6) . . . . ?
C1_2 C6_2 S2_2 C12_2 -85.4(6) . . . . ?
C5_2 C6_2 S2_2 Ag6 -148.9(4) . . . . ?
C1_2 C6_2 S2_2 Ag6 21.8(7) . . . . ?
C15_2 C16_2 S3_2 C16_2 87.7(7) . . . 3_655 ?
C11_2 C16_2 S3_2 C16_2 -91.2(7) . . . 3_655 ?
O1_3 C1_3 C2_3 C3_3 176.2(10) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
O1_3 C1_3 C2_3 S1_3 -3.9(9) . . . . ?
C6_3 C1_3 C2_3 S1_3 179.9(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
S1_3 C2_3 C3_3 C4_3 -179.9(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C7_3 179.3(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C7_3 C4_3 C5_3 C6_3 -179.3(10) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C4_3 C5_3 C6_3 S2_3 175.0(7) . . . . ?
O1_3 C1_3 C6_3 C5_3 -176.2(10) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
O1_3 C1_3 C6_3 S2_3 9.1(10) . . . . ?
C2_3 C1_3 C6_3 S2_3 -174.6(8) . . . . ?
C3_3 C4_3 C7_3 C8_3 -53.3(10) . . . . ?
C5_3 C4_3 C7_3 C8_3 126.0(9) . . . . ?
C3_3 C4_3 C7_3 C9_3 66.5(11) . . . . ?
C5_3 C4_3 C7_3 C9_3 -114.3(9) . . . . ?
C3_3 C4_3 C7_3 C10_3 -173.8(8) . . . . ?
C5_3 C4_3 C7_3 C10_3 5.5(12) . . . . ?
O2_3 C11_3 C12_3 C13_3 176.1(9) . . . . ?
C16_3 C11_3 C12_3 C13_3 0.0 . . . . ?
O2_3 C11_3 C12_3 S2_3 -10.3(9) . . . . ?
C16_3 C11_3 C12_3 S2_3 173.6(8) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.0 . . . . ?
S2_3 C12_3 C13_3 C14_3 -173.9(8) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.0 . . . . ?
C12_3 C13_3 C14_3 C17_3 -178.4(13) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.0 . . . . ?
C17_3 C14_3 C15_3 C16_3 178.4(13) . . . . ?
C14_3 C15_3 C16_3 C11_3 0.0 . . . . ?
C14_3 C15_3 C16_3 S3_3 -179.4(8) . . . . ?
O2_3 C11_3 C16_3 C15_3 -176.1(10) . . . . ?
C12_3 C11_3 C16_3 C15_3 0.0 . . . . ?
O2_3 C11_3 C16_3 S3_3 3.3(9) . . . . ?
C12_3 C11_3 C16_3 S3_3 179.3(8) . . . . ?
C15_3 C14_3 C17_3 C18_3 -171.0(11) . . . . ?
C13_3 C14_3 C17_3 C18_3 7.5(16) . . . . ?
C15_3 C14_3 C17_3 C19_3 -49.3(15) . . . . ?
C13_3 C14_3 C17_3 C19_3 129.2(12) . . . . ?
C15_3 C14_3 C17_3 C20_3 69.2(14) . . . . ?
C13_3 C14_3 C17_3 C20_3 -112.4(13) . . . . ?
C2_3 C1_3 O1_3 Ti2 -88.4(10) . . . . ?
C6_3 C1_3 O1_3 Ti2 87.8(10) . . . . ?
C12_3 C11_3 O2_3 Ti2 -87.2(10) . . . . ?
C16_3 C11_3 O2_3 Ti2 88.9(10) . . . . ?
C1_3 C2_3 S1_3 C2_3 91.4(7) . . . 3_655 ?
C3_3 C2_3 S1_3 C2_3 -88.7(8) . . . 3_655 ?
C13_3 C12_3 S2_3 C6_3 -99.8(6) . . . . ?
C11_3 C12_3 S2_3 C6_3 86.4(7) . . . . ?
C13_3 C12_3 S2_3 Ag5 153.2(5) . . . . ?
C11_3 C12_3 S2_3 Ag5 -20.6(7) . . . . ?
C5_3 C6_3 S2_3 C12_3 97.8(6) . . . . ?
C1_3 C6_3 S2_3 C12_3 -87.4(7) . . . . ?
C5_3 C6_3 S2_3 Ag5 -150.2(4) . . . . ?
C1_3 C6_3 S2_3 Ag5 24.6(6) . . . . ?
C15_3 C16_3 S3_3 C16_3 89.3(8) . . . 3_655 ?
C11_3 C16_3 S3_3 C16_3 -90.0(7) . . . 3_655 ?
C15_3 C16_3 S3_3 Ag1 -73.0(7) . . . . ?
C11_3 C16_3 S3_3 Ag1 107.7(6) . . . . ?
N2_4 C2_4 C3_4 N1_4 -1.1(16) . . . . ?
C5_4 C2_4 C3_4 N1_4 176.3(14) . . . . ?
N2_4 C2_4 C3_4 C4_4 178.2(18) . . . . ?
C5_4 C2_4 C3_4 C4_4 -4(3) . . . . ?
C2_4 C3_4 C4_4 O1_4 -178.8(18) . . . . ?
N1_4 C3_4 C4_4 O1_4 0(2) . . . . ?
C2_4 C3_4 C4_4 O2_4 1(3) . . . . ?
N1_4 C3_4 C4_4 O2_4 -179.6(16) . . . . ?
C3_4 C2_4 C5_4 O4_4 178.7(14) . . . . ?
N2_4 C2_4 C5_4 O4_4 -4(2) . . . . ?
C3_4 C2_4 C5_4 O3_4 3(2) . . . . ?
N2_4 C2_4 C5_4 O3_4 179.6(13) . . . . ?
N2_4 C1_4 N1_4 C3_4 0.4(18) . . . . ?
N2_4 C1_4 N1_4 Ti4 172.5(14) . . . . ?
C2_4 C3_4 N1_4 C1_4 0.5(16) . . . . ?
C4_4 C3_4 N1_4 C1_4 -179.0(14) . . . . ?
C2_4 C3_4 N1_4 Ti4 -175.2(10) . . . . ?
C4_4 C3_4 N1_4 Ti4 5.3(16) . . . . ?
N1_4 C1_4 N2_4 C2_4 -1.1(18) . . . . ?
N1_4 C1_4 N2_4 Ag5 -179.9(10) . . . . ?
C3_4 C2_4 N2_4 C1_4 1.3(16) . . . . ?
C5_4 C2_4 N2_4 C1_4 -176.3(13) . . . . ?
C3_4 C2_4 N2_4 Ag5 -179.8(9) . . . . ?
C5_4 C2_4 N2_4 Ag5 2.6(18) . . . . ?
O2_4 C4_4 O1_4 Ti4 173.2(15) . . . . ?
C3_4 C4_4 O1_4 Ti4 -7(2) . . . . ?
N2_5 C2_5 C3_5 N1_5 0.3(19) . . . . ?
C5_5 C2_5 C3_5 N1_5 -175.4(17) . . . . ?
N2_5 C2_5 C3_5 C4_5 -179(2) . . . . ?
C5_5 C2_5 C3_5 C4_5 5(4) . . . . ?
C2_5 C3_5 C4_5 O2_5 -3(4) . . . . ?
N1_5 C3_5 C4_5 O2_5 177.6(18) . . . . ?
C2_5 C3_5 C4_5 O1_5 -180(2) . . . . ?
N1_5 C3_5 C4_5 O1_5 1(3) . . . . ?
N2_5 C2_5 C5_5 O4_5 8(3) . . . . ?
C3_5 C2_5 C5_5 O4_5 -177.2(17) . . . . ?
N2_5 C2_5 C5_5 O3_5 179.2(17) . . . . ?
C3_5 C2_5 C5_5 O3_5 -6(3) . . . . ?
N2_5 C1_5 N1_5 C3_5 3(2) . . . . ?
N2_5 C1_5 N1_5 Ti5 -175.8(15) . . . . ?
C2_5 C3_5 N1_5 C1_5 -2.0(19) . . . . ?
C4_5 C3_5 N1_5 C1_5 177.7(16) . . . . ?
C2_5 C3_5 N1_5 Ti5 177.4(11) . . . . ?
C4_5 C3_5 N1_5 Ti5 -2.9(19) . . . . ?
N1_5 C1_5 N2_5 C2_5 -3(2) . . . . ?
N1_5 C1_5 N2_5 Ag6 -175.2(11) . . . . ?
C3_5 C2_5 N2_5 C1_5 1.6(19) . . . . ?
C5_5 C2_5 N2_5 C1_5 177.4(17) . . . . ?
C3_5 C2_5 N2_5 Ag6 174.5(11) . . . . ?
C5_5 C2_5 N2_5 Ag6 -10(2) . . . . ?
O2_5 C4_5 O1_5 Ti5 -174.4(17) . . . . ?
C3_5 C4_5 O1_5 Ti5 3(3) . . . . ?
Ti5 O1_6 C1_6 O2_6 -173.9(15) . . . . ?
Ti5 O1_6 C1_6 C2_6 3(2) . . . . ?
O2_6 C1_6 C2_6 N1_6 -178.7(19) . . . . ?
O1_6 C1_6 C2_6 N1_6 4(3) . . . . ?
O2_6 C1_6 C2_6 C2_6 7(3) . . . 3_655 ?
O1_6 C1_6 C2_6 C2_6 -170.7(10) . . . 3_655 ?
N1_6 C3_6 N1_6 C2_6 -9(3) 3_655 . . . ?
N1_6 C3_6 N1_6 Ti5 -164.6(8) 3_655 . . . ?
C2_6 C2_6 N1_6 C3_6 4.9(17) 3_655 . . . ?
C1_6 C2_6 N1_6 C3_6 -171.4(19) . . . . ?
C2_6 C2_6 N1_6 Ti5 167.7(5) 3_655 . . . ?
C1_6 C2_6 N1_6 Ti5 -9(2) . . . . ?
O1_6 C1_6 O2_6 Na2 173.3(17) . . . . ?
C2_6 C1_6 O2_6 Na2 -4(4) . . . . ?
N1_7 C2_7 C3_7 O2_7 179(2) . . . . ?
C2_7 C2_7 C3_7 O2_7 -7(3) 3_655 . . . ?
N1_7 C2_7 C3_7 O1_7 -2(3) . . . . ?
C2_7 C2_7 C3_7 O1_7 171.8(10) 3_655 . . . ?
N1_7 C1_7 N1_7 C2_7 3(3) 3_655 . . . ?
N1_7 C1_7 N1_7 Ti4 163.5(9) 3_655 . . . ?
C2_7 C2_7 N1_7 C1_7 -1.5(19) 3_655 . . . ?
C3_7 C2_7 N1_7 C1_7 174(2) . . . . ?
C2_7 C2_7 N1_7 Ti4 -168.0(6) 3_655 . . . ?
C3_7 C2_7 N1_7 Ti4 7(2) . . . . ?
O2_7 C3_7 O1_7 Ti4 173.5(18) . . . . ?
C2_7 C3_7 O1_7 Ti4 -6(2) . . . . ?
O1_7 C3_7 O2_7 Na2 -165.2(19) . . . . ?
C2_7 C3_7 O2_7 Na2 14(4) . . . . ?
C3_10 C1_10 O1_10 Ti4 -142.6(16) . . . . ?
C2_10 C1_10 O1_10 Ti4 87(2) . . . . ?
O1_11 Ti4 O1_10 C1_10 166.6(16) . . . . ?
O1_7 Ti4 O1_10 C1_10 33(4) . . . . ?
O1_4 Ti4 O1_10 C1_10 -97.7(16) . . . . ?
N1_7 Ti4 O1_10 C1_10 67.3(17) . . . . ?
N1_4 Ti4 O1_10 C1_10 -20.5(16) . . . . ?
C2_11 C1_11 O1_11 Ti4 99(2) . . . . ?
C3_11 C1_11 O1_11 Ti4 -132(2) . . . . ?
O1_10 Ti4 O1_11 C1_11 169.3(17) . . . . ?
O1_7 Ti4 O1_11 C1_11 -20.8(18) . . . . ?
O1_4 Ti4 O1_11 C1_11 64.1(18) . . . . ?
N1_7 Ti4 O1_11 C1_11 -94.5(18) . . . . ?
N1_4 Ti4 O1_11 C1_11 26(4) . . . . ?
N1_8 C1_8 O1_8 Ti2 180.000(7) . . . . ?
O1_8 C1_8 N1_8 C3_8 0.000(10) . . . . ?
O1_8 C1_8 N1_8 C2_8 180.000(9) . . . . ?
C3_12 C1_12 O1_12 Ti5 -134(2) . . . . ?
C2_12 C1_12 O1_12 Ti5 96(2) . . . . ?
O1_13 Ti5 O1_12 C1_12 -4.4(18) . . . . ?
O1_6 Ti5 O1_12 C1_12 -174.1(17) . . . . ?
O1_5 Ti5 O1_12 C1_12 99.3(17) . . . . ?
N1_6 Ti5 O1_12 C1_12 -100.3(17) . . . . ?
N1_5 Ti5 O1_12 C1_12 123(3) . . . . ?
C2_13 C1_13 O1_13 Ti5 -90.6(19) . . . . ?
C3_13 C1_13 O1_13 Ti5 138.1(15) . . . . ?
O1_12 Ti5 O1_13 C1_13 -164.7(16) . . . . ?
O1_6 Ti5 O1_13 C1_13 -28(3) . . . . ?
O1_5 Ti5 O1_13 C1_13 99.2(15) . . . . ?
N1_6 Ti5 O1_13 C1_13 -63.7(16) . . . . ?
N1_5 Ti5 O1_13 C1_13 23.9(16) . . . . ?
C3_15 C1_15 O1_15 Ti3 -172(8) . . . . ?
C2_15 C1_15 O1_15 Ti3 59(9) . . . . ?
O2_2 Ti3 O1_15 C1_15 17(8) . . . . ?
O2_2 Ti3 O1_15 C1_15 -76(8) 3_655 . . . ?
O1_2 Ti3 O1_15 C1_15 105(8) . . . . ?
O1_2 Ti3 O1_15 C1_15 -165(8) 3_655 . . . ?
Ag3 Ti3 O1_15 C1_15 151(10) . . . . ?
C36_9 S1_9 C1_9 C2_9 -139.2(11) . . . . ?
Ag6_14 S1_9 C1_9 C2_9 -27.4(13) . . . . ?
Ag2_14 S1_9 C1_9 C2_9 113.2(11) . . . . ?
C36_9 S1_9 C1_9 C6_9 58.6(15) . . . . ?
Ag6_14 S1_9 C1_9 C6_9 170.4(11) . . . . ?
Ag2_14 S1_9 C1_9 C6_9 -48.9(16) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.0 . . . . ?
S1_9 C1_9 C2_9 C3_9 -162.4(17) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0 . . . . ?
C1_9 C2_9 C3_9 C7_9 179(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0 . . . . ?
C7_9 C3_9 C4_9 C5_9 -179(2) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.0 . . . . ?
C3_9 C4_9 C5_9 S2_9 165.9(18) . . . . ?
C4_9 C5_9 C6_9 O1_9 164(2) . . . . ?
S2_9 C5_9 C6_9 O1_9 -1(2) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.0 . . . . ?
S2_9 C5_9 C6_9 C1_9 -164.9(19) . . . . ?
C2_9 C1_9 C6_9 O1_9 -164(2) . . . . ?
S1_9 C1_9 C6_9 O1_9 -2(2) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.0 . . . . ?
S1_9 C1_9 C6_9 C5_9 161.5(18) . . . . ?
C2_9 C3_9 C7_9 C9_9 -173(2) . . . . ?
C4_9 C3_9 C7_9 C9_9 6(2) . . . . ?
C2_9 C3_9 C7_9 C8_9 -52(2) . . . . ?
C4_9 C3_9 C7_9 C8_9 127(2) . . . . ?
C2_9 C3_9 C7_9 C10_9 67(2) . . . . ?
C4_9 C3_9 C7_9 C10_9 -114(2) . . . . ?
O2_9 C11_9 C12_9 C13_9 -175(2) . . . . ?
C16_9 C11_9 C12_9 C13_9 0.0 . . . . ?
O2_9 C11_9 C12_9 S2_9 -5(2) . . . . ?
C16_9 C11_9 C12_9 S2_9 170.0(17) . . . . ?
C11_9 C12_9 C13_9 C14_9 0.0 . . . . ?
S2_9 C12_9 C13_9 C14_9 -170.3(16) . . . . ?
C12_9 C13_9 C14_9 C15_9 0.0 . . . . ?
C12_9 C13_9 C14_9 C17_9 -178(2) . . . . ?
C13_9 C14_9 C15_9 C16_9 0.0 . . . . ?
C17_9 C14_9 C15_9 C16_9 178(2) . . . . ?
C14_9 C15_9 C16_9 C11_9 0.0 . . . . ?
C14_9 C15_9 C16_9 S3_9 169.2(16) . . . . ?
O2_9 C11_9 C16_9 C15_9 175(2) . . . . ?
C12_9 C11_9 C16_9 C15_9 0.0 . . . . ?
O2_9 C11_9 C16_9 S3_9 6.7(19) . . . . ?
C12_9 C11_9 C16_9 S3_9 -168.8(17) . . . . ?
C15_9 C14_9 C17_9 C18_9 82(2) . . . . ?
C13_9 C14_9 C17_9 C18_9 -100.1(19) . . . . ?
C15_9 C14_9 C17_9 C19_9 -37(2) . . . . ?
C13_9 C14_9 C17_9 C19_9 141.1(19) . . . . ?
C15_9 C14_9 C17_9 C20_9 -159(2) . . . . ?
C13_9 C14_9 C17_9 C20_9 18(2) . . . . ?
O3_9 C21_9 C22_9 C23_9 -178(3) . . . . ?
C26_9 C21_9 C22_9 C23_9 0.0 . . . . ?
O3_9 C21_9 C22_9 S4_9 11(3) . . . . ?
C26_9 C21_9 C22_9 S4_9 -171(2) . . . . ?
C21_9 C22_9 C23_9 C24_9 0.0 . . . . ?
S4_9 C22_9 C23_9 C24_9 171(2) . . . . ?
C22_9 C23_9 C24_9 C25_9 0.0 . . . . ?
C22_9 C23_9 C24_9 C27_9 -175(2) . . . . ?
C23_9 C24_9 C25_9 C26_9 0.0 . . . . ?
C27_9 C24_9 C25_9 C26_9 175(2) . . . . ?
C24_9 C25_9 C26_9 C21_9 0.0 . . . . ?
C24_9 C25_9 C26_9 S3_9 -168.1(19) . . . . ?
O3_9 C21_9 C26_9 C25_9 178(3) . . . . ?
C22_9 C21_9 C26_9 C25_9 0.0 . . . . ?
O3_9 C21_9 C26_9 S3_9 -15(2) . . . . ?
C22_9 C21_9 C26_9 S3_9 167(2) . . . . ?
C23_9 C24_9 C27_9 C28_9 -162(2) . . . . ?
C25_9 C24_9 C27_9 C28_9 23(2) . . . . ?
C23_9 C24_9 C27_9 C29_9 -42(2) . . . . ?
C25_9 C24_9 C27_9 C29_9 143(2) . . . . ?
C23_9 C24_9 C27_9 C30_9 77(2) . . . . ?
C25_9 C24_9 C27_9 C30_9 -97(2) . . . . ?
O4_9 C31_9 C32_9 C33_9 -178(2) . . . . ?
C36_9 C31_9 C32_9 C33_9 0.0 . . . . ?
O4_9 C31_9 C32_9 S4_9 -11.5(18) . . . . ?
C36_9 C31_9 C32_9 S4_9 166.4(17) . . . . ?
C31_9 C32_9 C33_9 C34_9 0.0 . . . . ?
S4_9 C32_9 C33_9 C34_9 -166.5(16) . . . . ?
C32_9 C33_9 C34_9 C35_9 0.0 . . . . ?
C32_9 C33_9 C34_9 C37_9 -159.8(19) . . . . ?
C33_9 C34_9 C35_9 C36_9 0.0 . . . . ?
C37_9 C34_9 C35_9 C36_9 160.7(19) . . . . ?
C34_9 C35_9 C36_9 C31_9 0.0 . . . . ?
C34_9 C35_9 C36_9 S1_9 173.4(16) . . . . ?
O4_9 C31_9 C36_9 C35_9 178(2) . . . . ?
C32_9 C31_9 C36_9 C35_9 0.0 . . . . ?
O4_9 C31_9 C36_9 S1_9 4.8(19) . . . . ?
C32_9 C31_9 C36_9 S1_9 -173.2(17) . . . . ?
C1_9 S1_9 C36_9 C35_9 88.2(14) . . . . ?
Ag6_14 S1_9 C36_9 C35_9 -28.9(13) . . . . ?
Ag2_14 S1_9 C36_9 C35_9 -148.1(11) . . . . ?
C1_9 S1_9 C36_9 C31_9 -98.5(12) . . . . ?
Ag6_14 S1_9 C36_9 C31_9 144.4(11) . . . . ?
Ag2_14 S1_9 C36_9 C31_9 25.2(13) . . . . ?
C33_9 C34_9 C37_9 C38_9 -16.8(19) . . . . ?
C35_9 C34_9 C37_9 C38_9 -177.3(17) . . . . ?
C33_9 C34_9 C37_9 C40_9 106.5(18) . . . . ?
C35_9 C34_9 C37_9 C40_9 -54.1(18) . . . . ?
C33_9 C34_9 C37_9 C39_9 -134.4(17) . . . . ?
C35_9 C34_9 C37_9 C39_9 65.1(17) . . . . ?
C5_9 C6_9 O1_9 Ti1_14 -82(6) . . . . ?
C1_9 C6_9 O1_9 Ti1_14 82(6) . . . . ?
O6_14 Ti1_14 O1_9 C6_9 0(5) . . . . ?
O3_9 Ti1_14 O1_9 C6_9 -179(100) . . . . ?
O5_14 Ti1_14 O1_9 C6_9 -3(8) . . . . ?
O4_9 Ti1_14 O1_9 C6_9 -94(5) . . . . ?
O2_9 Ti1_14 O1_9 C6_9 95(5) . . . . ?
Ti2_14 Ti1_14 O1_9 C6_9 1(6) . . . . ?
C12_9 C11_9 O2_9 Ti1_14 -90.4(15) . . . . ?
C16_9 C11_9 O2_9 Ti1_14 94.1(15) . . . . ?
C12_9 C11_9 O2_9 Ag3_14 38.1(18) . . . . ?
C16_9 C11_9 O2_9 Ag3_14 -137.4(11) . . . . ?
C22_9 C21_9 O3_9 Ti1_14 -90(2) . . . . ?
C26_9 C21_9 O3_9 Ti1_14 92(2) . . . . ?
C32_9 C31_9 O4_9 Ti1_14 -90.8(15) . . . . ?
C36_9 C31_9 O4_9 Ti1_14 91.2(15) . . . . ?
C32_9 C31_9 O4_9 Ag2_14 137.8(11) . . . . ?
C36_9 C31_9 O4_9 Ag2_14 -40.1(18) . . . . ?
C13_9 C12_9 S2_9 C5_9 -91.0(15) . . . . ?
C11_9 C12_9 S2_9 C5_9 98.8(13) . . . . ?
C13_9 C12_9 S2_9 Ag5_14 27.5(14) . . . . ?
C11_9 C12_9 S2_9 Ag5_14 -142.7(11) . . . . ?
C13_9 C12_9 S2_9 Ag3_14 147.2(12) . . . . ?
C11_9 C12_9 S2_9 Ag3_14 -23.0(13) . . . . ?
C6_9 C5_9 S2_9 C12_9 -54.5(16) . . . . ?
C4_9 C5_9 S2_9 C12_9 139.9(11) . . . . ?
C6_9 C5_9 S2_9 Ag5_14 -170.2(12) . . . . ?
C4_9 C5_9 S2_9 Ag5_14 24.2(14) . . . . ?
C6_9 C5_9 S2_9 Ag3_14 53.0(16) . . . . ?
C4_9 C5_9 S2_9 Ag3_14 -112.5(11) . . . . ?
C15_9 C16_9 S3_9 C26_9 94.1(15) . . . . ?
C11_9 C16_9 S3_9 C26_9 -96.8(13) . . . . ?
C15_9 C16_9 S3_9 Ag4_14 -157.6(11) . . . . ?
C11_9 C16_9 S3_9 Ag4_14 11.5(14) . . . . ?
C25_9 C26_9 S3_9 C16_9 -139.2(12) . . . . ?
C21_9 C26_9 S3_9 C16_9 53.2(17) . . . . ?
C25_9 C26_9 S3_9 Ag4_14 110.2(13) . . . . ?
C21_9 C26_9 S3_9 Ag4_14 -57.4(16) . . . . ?
C31_9 C32_9 S4_9 C22_9 98.1(12) . . . . ?
C33_9 C32_9 S4_9 C22_9 -95.3(15) . . . . ?
C31_9 C32_9 S4_9 Ag1_14 -8.2(13) . . . . ?
C33_9 C32_9 S4_9 Ag1_14 158.3(11) . . . . ?
C23_9 C22_9 S4_9 C32_9 138.0(13) . . . . ?
C21_9 C22_9 S4_9 C32_9 -50.8(18) . . . . ?
C23_9 C22_9 S4_9 Ag1_14 -109.8(13) . . . . ?
C21_9 C22_9 S4_9 Ag1_14 61.5(16) . . . . ?
C36_17 S1_17 C1_17 C2_17 -135.2(6) . . . . ?
Ag1_14 S1_17 C1_17 C2_17 113.5(6) . . . . ?
C36_17 S1_17 C1_17 C6_17 61.4(14) . . . . ?
Ag1_14 S1_17 C1_17 C6_17 -49.9(13) . . . . ?
C6_17 C1_17 C2_17 C3_17 0.0 . . . . ?
S1_17 C1_17 C2_17 C3_17 -163.7(15) . . . . ?
C1_17 C2_17 C3_17 C4_17 0.0 . . . . ?
C1_17 C2_17 C3_17 C7_17 -179.9(4) . . . . ?
C2_17 C3_17 C4_17 C5_17 0.0 . . . . ?
C7_17 C3_17 C4_17 C5_17 179.9(4) . . . . ?
C3_17 C4_17 C5_17 C6_17 0.0 . . . . ?
C3_17 C4_17 C5_17 S2_17 171.6(16) . . . . ?
C4_17 C5_17 C6_17 O1_17 -179.7(4) . . . . ?
S2_17 C5_17 C6_17 O1_17 9.3(17) . . . . ?
C4_17 C5_17 C6_17 C1_17 0.0 . . . . ?
S2_17 C5_17 C6_17 C1_17 -171.0(16) . . . . ?
C2_17 C1_17 C6_17 O1_17 179.7(4) . . . . ?
S1_17 C1_17 C6_17 O1_17 -17.6(16) . . . . ?
C2_17 C1_17 C6_17 C5_17 0.0 . . . . ?
S1_17 C1_17 C6_17 C5_17 162.7(16) . . . . ?
C4_17 C3_17 C7_17 C9_17 33.8(15) . . . . ?
C2_17 C3_17 C7_17 C9_17 -146.3(15) . . . . ?
C4_17 C3_17 C7_17 C10_17 -87.3(15) . . . . ?
C2_17 C3_17 C7_17 C10_17 92.5(15) . . . . ?
C4_17 C3_17 C7_17 C8_17 154.9(15) . . . . ?
C2_17 C3_17 C7_17 C8_17 -25.3(15) . . . . ?
O2_17 C11_17 C12_17 C13_17 -178(2) . . . . ?
C16_17 C11_17 C12_17 C13_17 0.0 . . . . ?
O2_17 C11_17 C12_17 S2_17 -6.8(18) . . . . ?
C16_17 C11_17 C12_17 S2_17 171.2(16) . . . . ?
C11_17 C12_17 C13_17 C14_17 0.0 . . . . ?
S2_17 C12_17 C13_17 C14_17 -171.5(15) . . . . ?
C12_17 C13_17 C14_17 C15_17 0.0 . . . . ?
C12_17 C13_17 C14_17 C17_17 179(2) . . . . ?
C13_17 C14_17 C15_17 C16_17 0.0 . . . . ?
C17_17 C14_17 C15_17 C16_17 -179(2) . . . . ?
C14_17 C15_17 C16_17 C11_17 0.0 . . . . ?
C14_17 C15_17 C16_17 S3_17 169.7(15) . . . . ?
O2_17 C11_17 C16_17 C15_17 178(2) . . . . ?
C12_17 C11_17 C16_17 C15_17 0.0 . . . . ?
O2_17 C11_17 C16_17 S3_17 8.6(18) . . . . ?
C12_17 C11_17 C16_17 S3_17 -169.4(16) . . . . ?
C15_17 C14_17 C17_17 C18_17 -29(2) . . . . ?
C13_17 C14_17 C17_17 C18_17 152(2) . . . . ?
C15_17 C14_17 C17_17 C19_17 -148(2) . . . . ?
C13_17 C14_17 C17_17 C19_17 34(2) . . . . ?
C15_17 C14_17 C17_17 C20_17 90(2) . . . . ?
C13_17 C14_17 C17_17 C20_17 -89(2) . . . . ?
O3_17 C21_17 C22_17 C23_17 166(2) . . . . ?
C26_17 C21_17 C22_17 C23_17 0.0 . . . . ?
O3_17 C21_17 C22_17 S4_17 5(2) . . . . ?
C26_17 C21_17 C22_17 S4_17 -161.3(19) . . . . ?
C21_17 C22_17 C23_17 C24_17 0.0 . . . . ?
S4_17 C22_17 C23_17 C24_17 161.7(18) . . . . ?
C22_17 C23_17 C24_17 C25_17 0.0 . . . . ?
C22_17 C23_17 C24_17 C27_17 -179(3) . . . . ?
C23_17 C24_17 C25_17 C26_17 0.0 . . . . ?
C27_17 C24_17 C25_17 C26_17 179(3) . . . . ?
C24_17 C25_17 C26_17 C21_17 0.0 . . . . ?
C24_17 C25_17 C26_17 S3_17 -167.7(19) . . . . ?
O3_17 C21_17 C26_17 C25_17 -167(2) . . . . ?
C22_17 C21_17 C26_17 C25_17 0.0 . . . . ?
O3_17 C21_17 C26_17 S3_17 0(2) . . . . ?
C22_17 C21_17 C26_17 S3_17 167(2) . . . . ?
C25_17 C24_17 C27_17 C28_17 -32(2) . . . . ?
C23_17 C24_17 C27_17 C28_17 147(2) . . . . ?
C25_17 C24_17 C27_17 C29_17 88(2) . . . . ?
C23_17 C24_17 C27_17 C29_17 -93(2) . . . . ?
C25_17 C24_17 C27_17 C30_17 -152(2) . . . . ?
C23_17 C24_17 C27_17 C30_17 27(2) . . . . ?
O4_17 C31_17 C32_17 C33_17 174(2) . . . . ?
C36_17 C31_17 C32_17 C33_17 0.0 . . . . ?
O4_17 C31_17 C32_17 S4_17 -10.5(18) . . . . ?
C36_17 C31_17 C32_17 S4_17 175.0(15) . . . . ?
C31_17 C32_17 C33_17 C34_17 0.0 . . . . ?
S4_17 C32_17 C33_17 C34_17 -175.0(15) . . . . ?
C32_17 C33_17 C34_17 C35_17 0.0 . . . . ?
C32_17 C33_17 C34_17 C37_17 174(2) . . . . ?
C33_17 C34_17 C35_17 C36_17 0.0 . . . . ?
C37_17 C34_17 C35_17 C36_17 -174(2) . . . . ?
C34_17 C35_17 C36_17 C31_17 0.0 . . . . ?
C34_17 C35_17 C36_17 S1_17 172.3(15) . . . . ?
O4_17 C31_17 C36_17 C35_17 -175(2) . . . . ?
C32_17 C31_17 C36_17 C35_17 0.0 . . . . ?
O4_17 C31_17 C36_17 S1_17 13.4(18) . . . . ?
C32_17 C31_17 C36_17 S1_17 -172.0(15) . . . . ?
C1_17 S1_17 C36_17 C35_17 87.1(13) . . . . ?
Ag1_14 S1_17 C36_17 C35_17 -161.0(10) . . . . ?
C1_17 S1_17 C36_17 C31_17 -100.8(11) . . . . ?
Ag1_14 S1_17 C36_17 C31_17 11.2(12) . . . . ?
C33_17 C34_17 C37_17 C38_17 -7(2) . . . . ?
C35_17 C34_17 C37_17 C38_17 167.1(19) . . . . ?
C33_17 C34_17 C37_17 C40_17 117(2) . . . . ?
C35_17 C34_17 C37_17 C40_17 -69(2) . . . . ?
C33_17 C34_17 C37_17 C39_17 -124(2) . . . . ?
C35_17 C34_17 C37_17 C39_17 50(2) . . . . ?
C5_17 C6_17 O1_17 Ti2_14 -90(3) . . . . ?
C1_17 C6_17 O1_17 Ti2_14 90(3) . . . . ?
C12_17 C11_17 O2_17 Ti2_14 -90.8(15) . . . . ?
C16_17 C11_17 O2_17 Ti2_14 91.1(14) . . . . ?
C12_17 C11_17 O2_17 Ag3_14 135.8(11) . . . . ?
C16_17 C11_17 O2_17 Ag3_14 -42.2(18) . . . . ?
C22_17 C21_17 O3_17 Ti2_14 -83(4) . . . . ?
C26_17 C21_17 O3_17 Ti2_14 84(4) . . . . ?
O6_14 Ti2_14 O3_17 C21_17 0(3) . . . . ?
O1_17 Ti2_14 O3_17 C21_17 178(100) . . . . ?
O4_17 Ti2_14 O3_17 C21_17 93(3) . . . . ?
O2_17 Ti2_14 O3_17 C21_17 -95(3) . . . . ?
Ti1_14 Ti2_14 O3_17 C21_17 0(4) . . . . ?
C32_17 C31_17 O4_17 Ti2_14 -87.3(15) . . . . ?
C36_17 C31_17 O4_17 Ti2_14 87.2(15) . . . . ?
C32_17 C31_17 O4_17 Ag2_14 45.9(16) . . . . ?
C36_17 C31_17 O4_17 Ag2_14 -139.6(10) . . . . ?
C11_17 C12_17 S2_17 C5_17 98.6(12) . . . . ?
C13_17 C12_17 S2_17 C5_17 -90.0(14) . . . . ?
C11_17 C12_17 S2_17 Ag4_14 -10.2(13) . . . . ?
C13_17 C12_17 S2_17 Ag4_14 161.2(11) . . . . ?
C4_17 C5_17 S2_17 C12_17 134.4(6) . . . . ?
C6_17 C5_17 S2_17 C12_17 -54.3(15) . . . . ?
C4_17 C5_17 S2_17 Ag4_14 -114.3(6) . . . . ?
C6_17 C5_17 S2_17 Ag4_14 57.0(13) . . . . ?
C15_17 C16_17 S3_17 C26_17 90.1(15) . . . . ?
C11_17 C16_17 S3_17 C26_17 -100.3(12) . . . . ?
C15_17 C16_17 S3_17 Ag7_14 -27.8(13) . . . . ?
C11_17 C16_17 S3_17 Ag7_14 141.8(11) . . . . ?
C15_17 C16_17 S3_17 Ag3_14 -149.5(11) . . . . ?
C11_17 C16_17 S3_17 Ag3_14 20.1(12) . . . . ?
C25_17 C26_17 S3_17 C16_17 -141.9(13) . . . . ?
C21_17 C26_17 S3_17 C16_17 50.9(18) . . . . ?
C25_17 C26_17 S3_17 Ag7_14 -27.1(15) . . . . ?
C21_17 C26_17 S3_17 Ag7_14 165.6(13) . . . . ?
C25_17 C26_17 S3_17 Ag3_14 111.3(13) . . . . ?
C21_17 C26_17 S3_17 Ag3_14 -56.0(17) . . . . ?
C31_17 C32_17 S4_17 C22_17 101.1(11) . . . . ?
C33_17 C32_17 S4_17 C22_17 -83.8(15) . . . . ?
C31_17 C32_17 S4_17 Ag8_14 -144.6(10) . . . . ?
C33_17 C32_17 S4_17 Ag8_14 30.4(13) . . . . ?
C31_17 C32_17 S4_17 Ag2_14 -23.6(12) . . . . ?
C33_17 C32_17 S4_17 Ag2_14 151.4(11) . . . . ?
C21_17 C22_17 S4_17 C32_17 -58.3(17) . . . . ?
C23_17 C22_17 S4_17 C32_17 140.0(13) . . . . ?
C21_17 C22_17 S4_17 Ag8_14 -167.2(13) . . . . ?
C23_17 C22_17 S4_17 Ag8_14 31.1(15) . . . . ?
C21_17 C22_17 S4_17 Ag2_14 51.9(17) . . . . ?
C23_17 C22_17 S4_17 Ag2_14 -109.8(13) . . . . ?
C36_18 S1_18 C1_18 C2_18 -98.4(8) . . . . ?
Ag1_14 S1_18 C1_18 C2_18 63.0(11) . . . . ?
C36_18 S1_18 C1_18 C6_18 85.8(15) . . . . ?
Ag1_14 S1_18 C1_18 C6_18 -112.9(13) . . . . ?
C6_18 C1_18 C2_18 C3_18 -0.2(4) . . . . ?
S1_18 C1_18 C2_18 C3_18 -176.1(16) . . . . ?
C1_18 C2_18 C3_18 C4_18 0.1(4) . . . . ?
C1_18 C2_18 C3_18 C7_18 -179.4(4) . . . . ?
C2_18 C3_18 C4_18 C5_18 0.4(9) . . . . ?
C7_18 C3_18 C4_18 C5_18 179.8(7) . . . . ?
C3_18 C4_18 C5_18 C6_18 -0.8(13) . . . . ?
C3_18 C4_18 C5_18 S2_18 158.0(16) . . . . ?
C2_18 C1_18 C6_18 O1_18 178.8(6) . . . . ?
S1_18 C1_18 C6_18 O1_18 -6(2) . . . . ?
C2_18 C1_18 C6_18 C5_18 -0.2(9) . . . . ?
S1_18 C1_18 C6_18 C5_18 175.5(18) . . . . ?
C4_18 C5_18 C6_18 O1_18 -178.3(9) . . . . ?
S2_18 C5_18 C6_18 O1_18 24.3(19) . . . . ?
C4_18 C5_18 C6_18 C1_18 0.7(12) . . . . ?
S2_18 C5_18 C6_18 C1_18 -156.6(17) . . . . ?
C4_18 C3_18 C7_18 C9_18 120(2) . . . . ?
C2_18 C3_18 C7_18 C9_18 -61(2) . . . . ?
C4_18 C3_18 C7_18 C10_18 -1(2) . . . . ?
C2_18 C3_18 C7_18 C10_18 178(2) . . . . ?
C4_18 C3_18 C7_18 C8_18 -120(2) . . . . ?
C2_18 C3_18 C7_18 C8_18 59(2) . . . . ?
O2_18 C11_18 C12_18 C13_18 168(3) . . . . ?
C16_18 C11_18 C12_18 C13_18 -12(5) . . . . ?
O2_18 C11_18 C12_18 S2_18 -2(5) . . . . ?
C16_18 C11_18 C12_18 S2_18 178(2) . . . . ?
C11_18 C12_18 C13_18 C14_18 4(5) . . . . ?
S2_18 C12_18 C13_18 C14_18 174(3) . . . . ?
C12_18 C13_18 C14_18 C15_18 1(5) . . . . ?
C12_18 C13_18 C14_18 C17_18 166(3) . . . . ?
C13_18 C14_18 C15_18 C16_18 3(5) . . . . ?
C17_18 C14_18 C15_18 C16_18 -162(3) . . . . ?
C14_18 C15_18 C16_18 C11_18 -11(4) . . . . ?
C14_18 C15_18 C16_18 S3_18 -167(3) . . . . ?
O2_18 C11_18 C16_18 C15_18 -164(3) . . . . ?
C12_18 C11_18 C16_18 C15_18 16(4) . . . . ?
O2_18 C11_18 C16_18 S3_18 -10(4) . . . . ?
C12_18 C11_18 C16_18 S3_18 170(2) . . . . ?
C15_18 C14_18 C17_18 C18_18 -74(3) . . . . ?
C13_18 C14_18 C17_18 C18_18 120(3) . . . . ?
C15_18 C14_18 C17_18 C19_18 167(3) . . . . ?
C13_18 C14_18 C17_18 C19_18 2(3) . . . . ?
C15_18 C14_18 C17_18 C20_18 45(3) . . . . ?
C13_18 C14_18 C17_18 C20_18 -120(3) . . . . ?
C26_18 C21_18 C22_18 C23_18 0.7(4) . . . . ?
O3_18 C21_18 C22_18 C23_18 -179.0(4) . . . . ?
C26_18 C21_18 C22_18 S4_18 -156.6(17) . . . . ?
O3_18 C21_18 C22_18 S4_18 23.7(17) . . . . ?
C21_18 C22_18 C23_18 C24_18 0.2(4) . . . . ?
S4_18 C22_18 C23_18 C24_18 158.1(18) . . . . ?
C22_18 C23_18 C24_18 C25_18 -0.3(9) . . . . ?
C22_18 C23_18 C24_18 C27_18 179.7(5) . . . . ?
C23_18 C24_18 C25_18 C26_18 -0.4(13) . . . . ?
C27_18 C24_18 C25_18 C26_18 179.6(8) . . . . ?
C24_18 C25_18 C26_18 C21_18 1.2(13) . . . . ?
C24_18 C25_18 C26_18 S3_18 -174.4(18) . . . . ?
C22_18 C21_18 C26_18 C25_18 -1.4(9) . . . . ?
O3_18 C21_18 C26_18 C25_18 178.3(7) . . . . ?
C22_18 C21_18 C26_18 S3_18 173.9(19) . . . . ?
O3_18 C21_18 C26_18 S3_18 -6.4(19) . . . . ?
C23_18 C24_18 C27_18 C29_18 2(2) . . . . ?
C25_18 C24_18 C27_18 C29_18 -178(2) . . . . ?
C23_18 C24_18 C27_18 C30_18 124(2) . . . . ?
C25_18 C24_18 C27_18 C30_18 -56(2) . . . . ?
C23_18 C24_18 C27_18 C28_18 -117(2) . . . . ?
C25_18 C24_18 C27_18 C28_18 63(2) . . . . ?
O4_18 C31_18 C32_18 C33_18 177(3) . . . . ?
C36_18 C31_18 C32_18 C33_18 -13(5) . . . . ?
O4_18 C31_18 C32_18 S4_18 5(5) . . . . ?
C36_18 C31_18 C32_18 S4_18 174(2) . . . . ?
C31_18 C32_18 C33_18 C34_18 8(5) . . . . ?
S4_18 C32_18 C33_18 C34_18 -180(3) . . . . ?
C32_18 C33_18 C34_18 C35_18 -6(6) . . . . ?
C32_18 C33_18 C34_18 C37_18 179(3) . . . . ?
C33_18 C34_18 C35_18 C36_18 9(6) . . . . ?
C37_18 C34_18 C35_18 C36_18 -175(3) . . . . ?
C34_18 C35_18 C36_18 C31_18 -14(5) . . . . ?
C34_18 C35_18 C36_18 S1_18 -173(3) . . . . ?
O4_18 C31_18 C36_18 C35_18 -173(3) . . . . ?
C32_18 C31_18 C36_18 C35_18 17(4) . . . . ?
O4_18 C31_18 C36_18 S1_18 -15(4) . . . . ?
C32_18 C31_18 C36_18 S1_18 175(2) . . . . ?
C1_18 S1_18 C36_18 C35_18 82(2) . . . . ?
Ag1_14 S1_18 C36_18 C35_18 -82(2) . . . . ?
C1_18 S1_18 C36_18 C31_18 -77(2) . . . . ?
Ag1_14 S1_18 C36_18 C31_18 119(2) . . . . ?
C33_18 C34_18 C37_18 C38_18 -5(4) . . . . ?
C35_18 C34_18 C37_18 C38_18 179(3) . . . . ?
C33_18 C34_18 C37_18 C40_18 119(4) . . . . ?
C35_18 C34_18 C37_18 C40_18 -57(3) . . . . ?
C33_18 C34_18 C37_18 C39_18 -122(4) . . . . ?
C35_18 C34_18 C37_18 C39_18 63(3) . . . . ?
C1_18 C6_18 O1_18 Ti4_14 -95(2) . . . . ?
C5_18 C6_18 O1_18 Ti4_14 84(2) . . . . ?
O3_18 Ti4_14 O1_18 C6_18 -2(4) . . . . ?
O11_14 Ti4_14 O1_18 C6_18 169(2) . . . . ?
O4_18 Ti4_14 O1_18 C6_18 81(2) . . . . ?
O2_18 Ti4_14 O1_18 C6_18 -93(2) . . . . ?
O1_14 Ti4_14 O1_18 C6_18 -5(2) . . . . ?
Ag2_14 Ti4_14 O1_18 C6_18 136(2) . . . . ?
C12_18 C11_18 O2_18 Ti4_14 -87(4) . . . . ?
C16_18 C11_18 O2_18 Ti4_14 93(3) . . . . ?
C26_18 C21_18 O3_18 Ti4_14 -94(3) . . . . ?
C22_18 C21_18 O3_18 Ti4_14 86(3) . . . . ?
O1_18 Ti4_14 O3_18 C21_18 -8(4) . . . . ?
O11_14 Ti4_14 O3_18 C21_18 -180(100) . . . . ?
O4_18 Ti4_14 O3_18 C21_18 -91(3) . . . . ?
O2_18 Ti4_14 O3_18 C21_18 82(3) . . . . ?
O1_14 Ti4_14 O3_18 C21_18 -5(2) . . . . ?
Ag2_14 Ti4_14 O3_18 C21_18 -129(2) . . . . ?
C32_18 C31_18 O4_18 Ti4_14 -88(4) . . . . ?
C36_18 C31_18 O4_18 Ti4_14 102(3) . . . . ?
C11_18 C12_18 S2_18 C5_18 84(3) . . . . ?
C13_18 C12_18 S2_18 C5_18 -86(3) . . . . ?
C11_18 C12_18 S2_18 Ag8_14 -35(3) . . . . ?
C13_18 C12_18 S2_18 Ag8_14 155(2) . . . . ?
C4_18 C5_18 S2_18 C12_18 109.1(9) . . . . ?
C6_18 C5_18 S2_18 C12_18 -92.6(15) . . . . ?
C4_18 C5_18 S2_18 Ag8_14 -140.5(9) . . . . ?
C6_18 C5_18 S2_18 Ag8_14 17.8(17) . . . . ?
C15_18 C16_18 S3_18 C26_18 74(2) . . . . ?
C11_18 C16_18 S3_18 C26_18 -80(2) . . . . ?
C25_18 C26_18 S3_18 C16_18 -100.3(10) . . . . ?
C21_18 C26_18 S3_18 C16_18 84.2(17) . . . . ?
C31_18 C32_18 S4_18 C22_18 80(3) . . . . ?
C33_18 C32_18 S4_18 C22_18 -92(3) . . . . ?
C31_18 C32_18 S4_18 Ag6_14 -34(3) . . . . ?
C33_18 C32_18 S4_18 Ag6_14 154(3) . . . . ?
C21_18 C22_18 S4_18 C32_18 -90.9(14) . . . . ?
C23_18 C22_18 S4_18 C32_18 111.2(8) . . . . ?
C21_18 C22_18 S4_18 Ag6_14 23.8(15) . . . . ?
C23_18 C22_18 S4_18 Ag6_14 -134.1(6) . . . . ?
C36_19 S1_19 C1_19 C2_19 -92.4(16) . . . . ?
Ag4_14 S1_19 C1_19 C2_19 67.4(18) . . . . ?
Ag3_14 S1_19 C1_19 C2_19 157.9(13) . . . . ?
C36_19 S1_19 C1_19 C6_19 88.0(17) . . . . ?
Ag4_14 S1_19 C1_19 C6_19 -112.2(16) . . . . ?
Ag3_14 S1_19 C1_19 C6_19 -21.7(17) . . . . ?
C6_19 C1_19 C2_19 C3_19 0.0 . . . . ?
S1_19 C1_19 C2_19 C3_19 -180(2) . . . . ?
C1_19 C2_19 C3_19 C4_19 0.0 . . . . ?
C1_19 C2_19 C3_19 C7_19 -172(2) . . . . ?
C2_19 C3_19 C4_19 C5_19 0.0 . . . . ?
C7_19 C3_19 C4_19 C5_19 171(3) . . . . ?
C3_19 C4_19 C5_19 C6_19 0.0 . . . . ?
C3_19 C4_19 C5_19 S2_19 169(2) . . . . ?
C4_19 C5_19 C6_19 O1_19 -174(3) . . . . ?
S2_19 C5_19 C6_19 O1_19 17(2) . . . . ?
C4_19 C5_19 C6_19 C1_19 0.0 . . . . ?
S2_19 C5_19 C6_19 C1_19 -169(2) . . . . ?
C2_19 C1_19 C6_19 O1_19 174(3) . . . . ?
S1_19 C1_19 C6_19 O1_19 -6(3) . . . . ?
C2_19 C1_19 C6_19 C5_19 0.0 . . . . ?
S1_19 C1_19 C6_19 C5_19 180(2) . . . . ?
C4_19 C3_19 C7_19 C9_19 115(2) . . . . ?
C2_19 C3_19 C7_19 C9_19 -73(2) . . . . ?
C4_19 C3_19 C7_19 C10_19 -5(3) . . . . ?
C2_19 C3_19 C7_19 C10_19 166(2) . . . . ?
C4_19 C3_19 C7_19 C8_19 -125.7(19) . . . . ?
C2_19 C3_19 C7_19 C8_19 46(2) . . . . ?
O2_19 C11_19 C12_19 C13_19 174(3) . . . . ?
C16_19 C11_19 C12_19 C13_19 0.0 . . . . ?
O2_19 C11_19 C12_19 S2_19 -11(3) . . . . ?
C16_19 C11_19 C12_19 S2_19 175(2) . . . . ?
C11_19 C12_19 C13_19 C14_19 0.0 . . . . ?
S2_19 C12_19 C13_19 C14_19 -175(2) . . . . ?
C12_19 C13_19 C14_19 C15_19 0.0 . . . . ?
C12_19 C13_19 C14_19 C17_19 -171(3) . . . . ?
C13_19 C14_19 C15_19 C16_19 0.0 . . . . ?
C17_19 C14_19 C15_19 C16_19 171(3) . . . . ?
C14_19 C15_19 C16_19 C11_19 0.0 . . . . ?
C14_19 C15_19 C16_19 S3_19 -171(2) . . . . ?
O2_19 C11_19 C16_19 C15_19 -174(3) . . . . ?
C12_19 C11_19 C16_19 C15_19 0.0 . . . . ?
O2_19 C11_19 C16_19 S3_19 -4(3) . . . . ?
C12_19 C11_19 C16_19 S3_19 171(2) . . . . ?
C15_19 C14_19 C17_19 C20_19 136(2) . . . . ?
C13_19 C14_19 C17_19 C20_19 -53(3) . . . . ?
C15_19 C14_19 C17_19 C19_19 -104(3) . . . . ?
C13_19 C14_19 C17_19 C19_19 67(3) . . . . ?
C15_19 C14_19 C17_19 C18_19 13(3) . . . . ?
C13_19 C14_19 C17_19 C18_19 -176(2) . . . . ?
C26_19 C21_19 C22_19 C23_19 0.0 . . . . ?
O3_19 C21_19 C22_19 C23_19 -179.5(4) . . . . ?
C26_19 C21_19 C22_19 S4_19 -161(2) . . . . ?
O3_19 C21_19 C22_19 S4_19 19(2) . . . . ?
C21_19 C22_19 C23_19 C24_19 0.0 . . . . ?
S4_19 C22_19 C23_19 C24_19 162.1(19) . . . . ?
C22_19 C23_19 C24_19 C25_19 0.0 . . . . ?
C22_19 C23_19 C24_19 C27_19 179.6(4) . . . . ?
C23_19 C24_19 C25_19 C26_19 0.0 . . . . ?
C27_19 C24_19 C25_19 C26_19 -179.6(4) . . . . ?
C24_19 C25_19 C26_19 C21_19 0.0 . . . . ?
C24_19 C25_19 C26_19 S3_19 -179(2) . . . . ?
C22_19 C21_19 C26_19 C25_19 0.0 . . . . ?
O3_19 C21_19 C26_19 C25_19 179.5(4) . . . . ?
C22_19 C21_19 C26_19 S3_19 179(2) . . . . ?
O3_19 C21_19 C26_19 S3_19 -2(2) . . . . ?
C25_19 C24_19 C27_19 C30_19 -58(2) . . . . ?
C23_19 C24_19 C27_19 C30_19 122(2) . . . . ?
C25_19 C24_19 C27_19 C29_19 174(2) . . . . ?
C23_19 C24_19 C27_19 C29_19 -6(2) . . . . ?
C25_19 C24_19 C27_19 C28_19 60(2) . . . . ?
C23_19 C24_19 C27_19 C28_19 -119(2) . . . . ?
O4_19 C31_19 C32_19 C33_19 175(3) . . . . ?
C36_19 C31_19 C32_19 C33_19 0.0 . . . . ?
O4_19 C31_19 C32_19 S4_19 -8(3) . . . . ?
C36_19 C31_19 C32_19 S4_19 177(2) . . . . ?
C31_19 C32_19 C33_19 C34_19 0.0 . . . . ?
S4_19 C32_19 C33_19 C34_19 -176(2) . . . . ?
C32_19 C33_19 C34_19 C35_19 0.0 . . . . ?
C32_19 C33_19 C34_19 C37_19 -171(3) . . . . ?
C33_19 C34_19 C35_19 C36_19 0.0 . . . . ?
C37_19 C34_19 C35_19 C36_19 172(3) . . . . ?
C34_19 C35_19 C36_19 C31_19 0.0 . . . . ?
C34_19 C35_19 C36_19 S1_19 -179(2) . . . . ?
O4_19 C31_19 C36_19 C35_19 -175(3) . . . . ?
C32_19 C31_19 C36_19 C35_19 0.0 . . . . ?
O4_19 C31_19 C36_19 S1_19 4(3) . . . . ?
C32_19 C31_19 C36_19 S1_19 179(2) . . . . ?
C1_19 S1_19 C36_19 C35_19 92.6(18) . . . . ?
Ag4_14 S1_19 C36_19 C35_19 -68(2) . . . . ?
Ag3_14 S1_19 C36_19 C35_19 -159.6(14) . . . . ?
C1_19 S1_19 C36_19 C31_19 -86.6(17) . . . . ?
Ag4_14 S1_19 C36_19 C31_19 112.8(15) . . . . ?
Ag3_14 S1_19 C36_19 C31_19 21.3(18) . . . . ?
C35_19 C34_19 C37_19 C38_19 -176(2) . . . . ?
C33_19 C34_19 C37_19 C38_19 -5(3) . . . . ?
C35_19 C34_19 C37_19 C40_19 -53(3) . . . . ?
C33_19 C34_19 C37_19 C40_19 118(3) . . . . ?
C35_19 C34_19 C37_19 C39_19 67(3) . . . . ?
C33_19 C34_19 C37_19 C39_19 -121(2) . . . . ?
C5_19 C6_19 O1_19 Ti3_14 86(3) . . . . ?
C1_19 C6_19 O1_19 Ti3_14 -88(3) . . . . ?
O3_19 Ti3_14 O1_19 C6_19 -14(6) . . . . ?
O1_35 Ti3_14 O1_19 C6_19 170(3) . . . . ?
O4_19 Ti3_14 O1_19 C6_19 75(3) . . . . ?
O3_14 Ti3_14 O1_19 C6_19 -12(3) . . . . ?
O2_19 Ti3_14 O1_19 C6_19 -95(3) . . . . ?
Ag3_14 Ti3_14 O1_19 C6_19 131(3) . . . . ?
C12_19 C11_19 O2_19 Ti3_14 -83(3) . . . . ?
C16_19 C11_19 O2_19 Ti3_14 91(2) . . . . ?
C22_19 C21_19 O3_19 Ti3_14 80(2) . . . . ?
C26_19 C21_19 O3_19 Ti3_14 -99(2) . . . . ?
O1_35 Ti3_14 O3_19 C21_19 -178(2) . . . . ?
O1_19 Ti3_14 O3_19 C21_19 5(6) . . . . ?
O4_19 Ti3_14 O3_19 C21_19 -83(2) . . . . ?
O3_14 Ti3_14 O3_19 C21_19 3(2) . . . . ?
O2_19 Ti3_14 O3_19 C21_19 87(2) . . . . ?
Ag3_14 Ti3_14 O3_19 C21_19 -131.9(18) . . . . ?
C32_19 C31_19 O4_19 Ti3_14 -82(3) . . . . ?
C36_19 C31_19 O4_19 Ti3_14 93(3) . . . . ?
C6_19 C5_19 S2_19 C12_19 -87.7(17) . . . . ?
C4_19 C5_19 S2_19 C12_19 103.2(16) . . . . ?
C6_19 C5_19 S2_19 Ag5_14 23.3(18) . . . . ?
C4_19 C5_19 S2_19 Ag5_14 -145.7(13) . . . . ?
C13_19 C12_19 S2_19 C5_19 -94.3(18) . . . . ?
C11_19 C12_19 S2_19 C5_19 90.8(17) . . . . ?
C13_19 C12_19 S2_19 Ag5_14 151.1(16) . . . . ?
C11_19 C12_19 S2_19 Ag5_14 -23.9(18) . . . . ?
C25_19 C26_19 S3_19 C16_19 -95.3(10) . . . . ?
C21_19 C26_19 S3_19 C16_19 85.9(18) . . . . ?
C15_19 C16_19 S3_19 C26_19 85.8(17) . . . . ?
C11_19 C16_19 S3_19 C26_19 -85.2(18) . . . . ?
C33_19 C32_19 S4_19 C22_19 -99.2(18) . . . . ?
C31_19 C32_19 S4_19 C22_19 84.3(17) . . . . ?
C33_19 C32_19 S4_19 Ag7_14 144.2(16) . . . . ?
C31_19 C32_19 S4_19 Ag7_14 -32(2) . . . . ?
C23_19 C22_19 S4_19 C32_19 102.7(11) . . . . ?
C21_19 C22_19 S4_19 C32_19 -95.3(17) . . . . ?
C23_19 C22_19 S4_19 Ag7_14 -138.0(8) . . . . ?
C21_19 C22_19 S4_19 Ag7_14 24.0(18) . . . . ?
N2_16 C2_16 C3_16 N1_16 -8(5) . . . . ?
C5_16 C2_16 C3_16 N1_16 173(4) . . . . ?
N2_16 C2_16 C3_16 C4_16 -168(5) . . . . ?
C5_16 C2_16 C3_16 C4_16 13(9) . . . . ?
C2_16 C3_16 C4_16 O2_16 -2(9) . . . . ?
N1_16 C3_16 C4_16 O2_16 -161(4) . . . . ?
C2_16 C3_16 C4_16 O1_16 167(5) . . . . ?
N1_16 C3_16 C4_16 O1_16 9(6) . . . . ?
N2_16 C2_16 C5_16 O4_16 -5(6) . . . . ?
C3_16 C2_16 C5_16 O4_16 173(4) . . . . ?
N2_16 C2_16 C5_16 O3_16 -176(4) . . . . ?
C3_16 C2_16 C5_16 O3_16 2(7) . . . . ?
N2_16 C1_16 N1_16 C3_16 -8(5) . . . . ?
N2_16 C1_16 N1_16 Ti5_14 -176(4) . . . . ?
C2_16 C3_16 N1_16 C1_16 9(5) . . . . ?
C4_16 C3_16 N1_16 C1_16 175(4) . . . . ?
C2_16 C3_16 N1_16 Ti5_14 -177(3) . . . . ?
C4_16 C3_16 N1_16 Ti5_14 -12(5) . . . . ?
N1_16 C1_16 N2_16 C2_16 3(5) . . . . ?
N1_16 C1_16 N2_16 Ag5_14 -176(3) . . . . ?
C3_16 C2_16 N2_16 C1_16 4(5) . . . . ?
C5_16 C2_16 N2_16 C1_16 -178(4) . . . . ?
C3_16 C2_16 N2_16 Ag5_14 -177(3) . . . . ?
C5_16 C2_16 N2_16 Ag5_14 1(6) . . . . ?
O2_16 C4_16 O1_16 Ti5_14 170(4) . . . . ?
C3_16 C4_16 O1_16 Ti5_14 1(6) . . . . ?
N2_23 C2_23 C3_23 N1_23 0.0(3) . . . . ?
C5_23 C2_23 C3_23 N1_23 -180.0(4) . . . . ?
N2_23 C2_23 C3_23 C4_23 180.0(4) . . . . ?
C5_23 C2_23 C3_23 C4_23 0.0(4) . . . . ?
C2_23 C3_23 C4_23 O2_23 0.1(7) . . . . ?
N1_23 C3_23 C4_23 O2_23 -180.0(5) . . . . ?
C2_23 C3_23 C4_23 O1_23 180.0(3) . . . . ?
N1_23 C3_23 C4_23 O1_23 -0.1(6) . . . . ?
C3_23 C2_23 C5_23 O3_23 -0.1(7) . . . . ?
N2_23 C2_23 C5_23 O3_23 179.9(5) . . . . ?
C3_23 C2_23 C5_23 O4_23 -180.0(3) . . . . ?
N2_23 C2_23 C5_23 O4_23 0.1(6) . . . . ?
N2_23 C1_23 N1_23 C3_23 0.0(5) . . . . ?
N2_23 C1_23 N1_23 Ag8_14 -176.6(12) . . . . ?
C2_23 C3_23 N1_23 C1_23 0.0(4) . . . . ?
C4_23 C3_23 N1_23 C1_23 -180.0(3) . . . . ?
C2_23 C3_23 N1_23 Ag8_14 176.8(11) . . . . ?
C4_23 C3_23 N1_23 Ag8_14 -3.1(11) . . . . ?
N1_23 C1_23 N2_23 C2_23 0.1(5) . . . . ?
N1_23 C1_23 N2_23 Ti7_14 -172.4(15) . . . . ?
C3_23 C2_23 N2_23 C1_23 -0.1(4) . . . . ?
C5_23 C2_23 N2_23 C1_23 179.9(3) . . . . ?
C3_23 C2_23 N2_23 Ti7_14 175.5(9) . . . . ?
C5_23 C2_23 N2_23 Ti7_14 -4.5(9) . . . . ?
O3_23 C5_23 O4_23 Ti7_14 -174.3(12) . . . . ?
C2_23 C5_23 O4_23 Ti7_14 5.5(13) . . . . ?
N1_24 C1_24 O1_24 Ti3 180.000(8) . . . . ?
O1_24 C1_24 N1_24 C3_24 0.000(13) . . . . ?
O1_24 C1_24 N1_24 C2_24 180.000(11) . . . . ?
N2_22 C2_22 C3_22 N1_22 14(6) . . . . ?
C5_22 C2_22 C3_22 N1_22 167(5) . . . . ?
N2_22 C2_22 C3_22 C4_22 179(6) . . . . ?
C5_22 C2_22 C3_22 C4_22 -28(10) . . . . ?
C2_22 C3_22 C4_22 O2_22 28(10) . . . . ?
N1_22 C3_22 C4_22 O2_22 -168(5) . . . . ?
C2_22 C3_22 C4_22 O1_22 -164(6) . . . . ?
N1_22 C3_22 C4_22 O1_22 0(7) . . . . ?
C3_22 C2_22 C5_22 O4_22 -170(5) . . . . ?
N2_22 C2_22 C5_22 O4_22 -19(7) . . . . ?
C3_22 C2_22 C5_22 O3_22 14(8) . . . . ?
N2_22 C2_22 C5_22 O3_22 164(4) . . . . ?
N2_22 C1_22 N1_22 C3_22 -7(6) . . . . ?
N2_22 C1_22 N1_22 Ti8_14 170(5) . . . . ?
C2_22 C3_22 N1_22 C1_22 -5(5) . . . . ?
C4_22 C3_22 N1_22 C1_22 -174(4) . . . . ?
C2_22 C3_22 N1_22 Ti8_14 177(3) . . . . ?
C4_22 C3_22 N1_22 Ti8_14 8(5) . . . . ?
N1_22 C1_22 N2_22 C2_22 16(6) . . . . ?
N1_22 C1_22 N2_22 Ag6_14 178(3) . . . . ?
C3_22 C2_22 N2_22 C1_22 -18(5) . . . . ?
C5_22 C2_22 N2_22 C1_22 -174(4) . . . . ?
C3_22 C2_22 N2_22 Ag6_14 -180(3) . . . . ?
C5_22 C2_22 N2_22 Ag6_14 24(6) . . . . ?
O2_22 C4_22 O1_22 Ti8_14 158(4) . . . . ?
C3_22 C4_22 O1_22 Ti8_14 -9(7) . . . . ?
N2_25 C2_25 C3_25 N1_25 7(5) . . . . ?
C5_25 C2_25 C3_25 N1_25 164(5) . . . . ?
N2_25 C2_25 C3_25 C4_25 -176(5) . . . . ?
C5_25 C2_25 C3_25 C4_25 -19(10) . . . . ?
C2_25 C3_25 C4_25 O2_25 -8(8) . . . . ?
N1_25 C3_25 C4_25 O2_25 168(4) . . . . ?
C2_25 C3_25 C4_25 O1_25 -171(6) . . . . ?
N1_25 C3_25 C4_25 O1_25 6(6) . . . . ?
C3_25 C2_25 C5_25 O3_25 11(9) . . . . ?
N2_25 C2_25 C5_25 O3_25 167(5) . . . . ?
C3_25 C2_25 C5_25 O4_25 -167(5) . . . . ?
N2_25 C2_25 C5_25 O4_25 -11(8) . . . . ?
N2_25 C1_25 N1_25 C3_25 9(6) . . . . ?
N2_25 C1_25 N1_25 Ag7_14 -179(3) . . . . ?
C2_25 C3_25 N1_25 C1_25 -9(5) . . . . ?
C4_25 C3_25 N1_25 C1_25 173(4) . . . . ?
C2_25 C3_25 N1_25 Ag7_14 179(3) . . . . ?
C4_25 C3_25 N1_25 Ag7_14 1(6) . . . . ?
N1_25 C1_25 N2_25 C2_25 -4(6) . . . . ?
N1_25 C1_25 N2_25 Ti6_14 -170(4) . . . . ?
C3_25 C2_25 N2_25 C1_25 -2(5) . . . . ?
C5_25 C2_25 N2_25 C1_25 -163(4) . . . . ?
C3_25 C2_25 N2_25 Ti6_14 170(3) . . . . ?
C5_25 C2_25 N2_25 Ti6_14 10(5) . . . . ?
O3_25 C5_25 O4_25 Ti6_14 -171(5) . . . . ?
C2_25 C5_25 O4_25 Ti6_14 6(7) . . . . ?
N2_21 C2_21 C3_21 N1_21 5(6) . . . . ?
C5_21 C2_21 C3_21 N1_21 -178(6) . . . . ?
N2_21 C2_21 C3_21 C4_21 161(6) . . . . ?
C5_21 C2_21 C3_21 C4_21 -22(12) . . . . ?
C2_21 C3_21 C4_21 O2_21 26(10) . . . . ?
N1_21 C3_21 C4_21 O2_21 -179(5) . . . . ?
C2_21 C3_21 C4_21 O1_21 -164(6) . . . . ?
N1_21 C3_21 C4_21 O1_21 -9(7) . . . . ?
C3_21 C2_21 C5_21 O3_21 7(10) . . . . ?
N2_21 C2_21 C5_21 O3_21 -177(5) . . . . ?
C3_21 C2_21 C5_21 O4_21 179(6) . . . . ?
N2_21 C2_21 C5_21 O4_21 -4(7) . . . . ?
N2_21 C1_21 N1_21 C3_21 16(7) . . . . ?
N2_21 C1_21 N1_21 Ti5_14 -164(4) . . . . ?
C2_21 C3_21 N1_21 C1_21 -12(6) . . . . ?
C4_21 C3_21 N1_21 C1_21 -176(5) . . . . ?
C2_21 C3_21 N1_21 Ti5_14 168(4) . . . . ?
C4_21 C3_21 N1_21 Ti5_14 4(5) . . . . ?
N1_21 C1_21 N2_21 C2_21 -13(7) . . . . ?
N1_21 C1_21 N2_21 Ti6_14 172(4) . . . . ?
C3_21 C2_21 N2_21 C1_21 4(6) . . . . ?
C5_21 C2_21 N2_21 C1_21 -173(5) . . . . ?
C3_21 C2_21 N2_21 Ti6_14 -179(4) . . . . ?
C5_21 C2_21 N2_21 Ti6_14 3(6) . . . . ?
O2_21 C4_21 O1_21 Ti5_14 179(4) . . . . ?
C3_21 C4_21 O1_21 Ti5_14 10(7) . . . . ?
O1_21 C4_21 O2_21 Na1_14 173(4) . . . . ?
C3_21 C4_21 O2_21 Na1_14 -18(10) . . . . ?
O4_21 C5_21 O3_21 Na1_14 -177(4) . . . . ?
C2_21 C5_21 O3_21 Na1_14 -5(10) . . . . ?
O3_21 C5_21 O4_21 Ti6_14 175(4) . . . . ?
C2_21 C5_21 O4_21 Ti6_14 2(6) . . . . ?
N2_26 C2_26 C3_26 N1_26 0(6) . . . . ?
C5_26 C2_26 C3_26 N1_26 -174(6) . . . . ?
N2_26 C2_26 C3_26 C4_26 -177(6) . . . . ?
C5_26 C2_26 C3_26 C4_26 9(12) . . . . ?
C2_26 C3_26 C4_26 O2_26 -14(10) . . . . ?
N1_26 C3_26 C4_26 O2_26 169(4) . . . . ?
C2_26 C3_26 C4_26 O1_26 180(100) . . . . ?
N1_26 C3_26 C4_26 O1_26 3(6) . . . . ?
C3_26 C2_26 C5_26 O3_26 -12(10) . . . . ?
N2_26 C2_26 C5_26 O3_26 175(5) . . . . ?
C3_26 C2_26 C5_26 O4_26 172(6) . . . . ?
N2_26 C2_26 C5_26 O4_26 -1(8) . . . . ?
N2_26 C1_26 N1_26 C3_26 3(6) . . . . ?
N2_26 C1_26 N1_26 Ti7_14 -165(4) . . . . ?
C2_26 C3_26 N1_26 C1_26 -2(6) . . . . ?
C4_26 C3_26 N1_26 C1_26 176(4) . . . . ?
C2_26 C3_26 N1_26 Ti7_14 171(3) . . . . ?
C4_26 C3_26 N1_26 Ti7_14 -11(5) . . . . ?
N1_26 C1_26 N2_26 C2_26 -4(6) . . . . ?
N1_26 C1_26 N2_26 Ti8_14 163(4) . . . . ?
C3_26 C2_26 N2_26 C1_26 2(6) . . . . ?
C5_26 C2_26 N2_26 C1_26 177(5) . . . . ?
C3_26 C2_26 N2_26 Ti8_14 -169(3) . . . . ?
C5_26 C2_26 N2_26 Ti8_14 6(6) . . . . ?
O2_26 C4_26 O1_26 Ti7_14 -159(3) . . . . ?
C3_26 C4_26 O1_26 Ti7_14 7(5) . . . . ?
O1_26 C4_26 O2_26 Na1_14 176(4) . . . . ?
C3_26 C4_26 O2_26 Na1_14 11(8) . . . . ?
O4_26 C5_26 O3_26 Na1_14 -146(5) . . . . ?
C2_26 C5_26 O3_26 Na1_14 38(11) . . . . ?
O3_26 C5_26 O4_26 Ti8_14 180(4) . . . . ?
C2_26 C5_26 O4_26 Ti8_14 -4(7) . . . . ?
C3_41 C1_41 O1_41 Ti2 -169.0(19) . . . . ?
C2_41 C1_41 O1_41 Ti2 61(2) . . . . ?
O1_3 Ti2 O1_41 C1_41 -77.5(14) . . . . ?
O1_3 Ti2 O1_41 C1_41 16.0(14) 3_655 . . . ?
O2_3 Ti2 O1_41 C1_41 103.7(14) 3_655 . . . ?
O2_3 Ti2 O1_41 C1_41 -165.2(14) . . . . ?
Ag4 Ti2 O1_41 C1_41 149.2(14) . . . . ?
C3_27 C1_27 O1_27 Ti6_14 -137(4) . . . . ?
C2_27 C1_27 O1_27 Ti6_14 -7(5) . . . . ?
O1_28 Ti6_14 O1_27 C1_27 163(4) . . . . ?
O4_25 Ti6_14 O1_27 C1_27 58(4) . . . . ?
O4_21 Ti6_14 O1_27 C1_27 -26(4) . . . . ?
N2_21 Ti6_14 O1_27 C1_27 -103(4) . . . . ?
C3_28 C1_28 O1_28 Ti6_14 -165(8) . . . . ?
C2_28 C1_28 O1_28 Ti6_14 64(8) . . . . ?
O1_27 Ti6_14 O1_28 C1_28 -86(8) . . . . ?
O4_25 Ti6_14 O1_28 C1_28 10(8) . . . . ?
O4_21 Ti6_14 O1_28 C1_28 133(8) . . . . ?
N2_21 Ti6_14 O1_28 C1_28 179(100) . . . . ?
N2_25 Ti6_14 O1_28 C1_28 88(8) . . . . ?
C3_29 C1_29 O1_29 Ti7_14 -156(5) . . . . ?
C2_29 C1_29 O1_29 Ti7_14 72(5) . . . . ?
C3_30 C1_30 O1_30 Ti7_14 -105(3) . . . . ?
C2_30 C1_30 O1_30 Ti7_14 124(3) . . . . ?
O1_29 Ti7_14 O1_30 C1_30 -161(3) . . . . ?
O4_23 Ti7_14 O1_30 C1_30 -85(3) . . . . ?
O1_26 Ti7_14 O1_30 C1_30 -4(3) . . . . ?
N1_26 Ti7_14 O1_30 C1_30 76(3) . . . . ?
N2_23 Ti7_14 O1_30 C1_30 -86(6) . . . . ?
C3_31 C1_31 O1_31 Ti5_14 121(5) . . . . ?
C2_31 C1_31 O1_31 Ti5_14 -10(5) . . . . ?
O1_32 Ti5_14 O1_31 C1_31 177(4) . . . . ?
O1_16 Ti5_14 O1_31 C1_31 -75(4) . . . . ?
O1_21 Ti5_14 O1_31 C1_31 11(4) . . . . ?
N1_21 Ti5_14 O1_31 C1_31 86(4) . . . . ?
C3_32 C1_32 O1_32 Ti5_14 63(9) . . . . ?
C2_32 C1_32 O1_32 Ti5_14 -65(9) . . . . ?
C2_33 C1_33 O1_33 Ti8_14 104(5) . . . . ?
C3_33 C1_33 O1_33 Ti8_14 -126(5) . . . . ?
O1_34 Ti8_14 O1_33 C1_33 152(5) . . . . ?
O1_22 Ti8_14 O1_33 C1_33 -107(5) . . . . ?
O4_26 Ti8_14 O1_33 C1_33 27(10) . . . . ?
N2_26 Ti8_14 O1_33 C1_33 59(5) . . . . ?
N1_22 Ti8_14 O1_33 C1_33 -32(5) . . . . ?
C3_34 C1_34 O1_34 Ti8_14 -144(4) . . . . ?
C2_34 C1_34 O1_34 Ti8_14 86(4) . . . . ?
O1_33 Ti8_14 O1_34 C1_34 -105(4) . . . . ?
O1_22 Ti8_14 O1_34 C1_34 151(3) . . . . ?
O4_26 Ti8_14 O1_34 C1_34 63(3) . . . . ?
N2_26 Ti8_14 O1_34 C1_34 -13(4) . . . . ?
C3_35 C1_35 O1_35 Ti3_14 169(3) . . . . ?
C2_35 C1_35 O1_35 Ti3_14 36(4) . . . . ?
C3_35 C1_35 O1_35 Ag3_14 18(3) . . . . ?
C2_35 C1_35 O1_35 Ag3_14 -116(3) . . . . ?
O3_19 Ti3_14 O1_35 C1_35 -20(4) . . . . ?
O1_19 Ti3_14 O1_35 C1_35 159(4) . . . . ?
O4_19 Ti3_14 O1_35 C1_35 -113(4) . . . . ?
O2_19 Ti3_14 O1_35 C1_35 71(4) . . . . ?
Ag3_14 Ti3_14 O1_35 C1_35 -155(4) . . . . ?
O3_19 Ti3_14 O1_35 Ag3_14 134.2(11) . . . . ?
O1_19 Ti3_14 O1_35 Ag3_14 -46.7(12) . . . . ?
O4_19 Ti3_14 O1_35 Ag3_14 41.6(12) . . . . ?
O2_19 Ti3_14 O1_35 Ag3_14 -134.1(11) . . . . ?

_refine_diff_density_max         1.772
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.141



