#------------------------------------------------------------------------------
#$Date: 2023-11-17 02:03:51 +0200 (Fri, 17 Nov 2023) $
#$Revision: 287662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714489
loop_
_publ_author_name
'Yang, Shuyi'
'Fu, Yaomei'
'Tian, Yiran'
'Zhao, Liang'
'Wang, Xinlong'
'Li, Baoli'
_publ_section_title
;
 Design and oxidative desulfurization of Ag/Ti heterometallic clusters
 based on Hard-Soft Acid-Base principle.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02387g
_journal_year                    2023
_chemical_formula_moiety         '2(C70 H60 Ag2 O18 P2 Ti2)'
_chemical_formula_sum            'C140 H120 Ag4 O36 P4 Ti4'
_chemical_formula_weight         3125.326
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.505(9)
_cell_angle_beta                 101.189(8)
_cell_angle_gamma                101.414(8)
_cell_formula_units_Z            1
_cell_length_a                   12.4087(19)
_cell_length_b                   14.508(3)
_cell_length_c                   20.709(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.951
_cell_measurement_theta_min      2.706
_cell_volume                     3438.6(11)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.9850
_diffrn_reflns_Laue_measured_fraction_max 0.9850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50748
_diffrn_reflns_point_group_measured_fraction_full 0.9850
_diffrn_reflns_point_group_measured_fraction_max 0.9850
_diffrn_reflns_theta_full        25.0779
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1583.044
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.8763
_refine_diff_density_min         -0.6826
_refine_diff_density_rms         0.1410
_refine_ls_d_res_high            0.8384
_refine_ls_d_res_low             7.9635
_refine_ls_goodness_of_fit_ref   1.1873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.1860
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+11.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8279
_reflns_number_total             12042
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02387g2.cif
_cod_data_source_block           2277824
_cod_database_code               7714489
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Ag1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.03 within 2A
Ag2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.03 within 2A
Uanis(C61) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C64)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C23(H23), C30(H30), C31(H31), C32(H32),
 C34(H34), C36(H36), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49),
  C50(H50), C51(H51), C56(H56), C60(H60), C61(H61), C21(H21), C24(H24),
 C25(H25), C28(H28), C35(H35), C37(H37), C39(H39), C40(H40), C45(H45), C48(H48),
  C53(H53), C55(H55), C57(H57), C59(H59), C63(H63), C65(H65), C66(H66),
 C67(H67), C68(H68), C70(H70), C71(H71)
2.b Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C62(H62a,H62b,H62c), C64(H64a,H64b,H64c), C44(H44a,H44b,
 H44c), C52(H52a,H52b,H52c), C69(H69a,H69b,H69c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ag2 Ag 0.62180(9) -0.24310(10) 0.47403(7) 0.0619(5) Uani 1.000000 . . .
Ti1 Ti 0.47661(9) -0.01573(7) 0.41888(5) 0.0358(3) Uani 1.000000 . . .
P1 P 0.80677(13) -0.25346(11) 0.51655(8) 0.0389(4) Uani 1.000000 . . .
O2 O 0.3981(3) -0.0218(3) 0.4945(2) 0.0360(9) Uani 1.000000 . . .
O3 O 0.4577(3) 0.1176(3) 0.4303(2) 0.0408(10) Uani 1.000000 . . .
O4 O 0.5003(3) -0.1500(3) 0.4064(2) 0.0397(10) Uani 1.000000 . . .
O7 O 0.3466(3) -0.0747(3) 0.3491(2) 0.0429(10) Uani 1.000000 . . .
O10 O 0.5814(4) 0.0168(3) 0.3693(2) 0.0442(10) Uani 1.000000 . . .
O11 O 0.4717(4) -0.3086(3) 0.3788(2) 0.0491(11) Uani 1.000000 . . .
O14 O 0.5051(4) 0.2773(3) 0.4533(3) 0.0618(14) Uani 1.000000 . . .
O15 O 0.8545(4) 0.3604(4) 0.3623(3) 0.0705(15) Uani 1.000000 . . .
O16 O 0.1357(4) -0.4469(3) 0.1821(3) 0.0733(17) Uani 1.000000 . . .
C1 C 0.2942(5) -0.1663(4) 0.3086(3) 0.0348(13) Uani 1.000000 . . .
C2 C 0.3387(4) -0.2464(4) 0.3154(3) 0.0314(12) Uani 1.000000 . . .
C3 C 0.5241(5) 0.1982(4) 0.4282(3) 0.0378(13) Uani 1.000000 . . .
C4 C 0.2832(5) -0.3386(4) 0.2713(3) 0.0379(13) Uani 1.000000 . . .
H4 H 0.3130(5) -0.3917(4) 0.2749(3) 0.0455(16) Uiso 1.000000 R . .
C5 C 0.4414(5) -0.2366(4) 0.3684(3) 0.0336(13) Uani 1.000000 . . .
C6 C 0.8933(5) -0.1437(4) 0.5825(3) 0.0358(13) Uani 1.000000 . . .
C8 C 0.1962(5) -0.1812(4) 0.2592(3) 0.0405(14) Uani 1.000000 . . .
H8 H 0.1666(5) -0.1282(4) 0.2549(3) 0.0486(17) Uiso 1.000000 R . .
C9 C 0.1840(5) -0.3527(4) 0.2222(3) 0.0439(15) Uani 1.000000 . . .
C10 C 0.1405(5) -0.2736(4) 0.2154(3) 0.0427(15) Uani 1.000000 . . .
H10 H 0.0746(5) -0.2824(4) 0.1819(3) 0.0512(18) Uiso 1.000000 R . .
C11 C 0.7377(5) 0.1040(5) 0.3398(3) 0.0452(15) Uani 1.000000 . . .
H11 H 0.7545(5) 0.0452(5) 0.3215(3) 0.0543(18) Uiso 1.000000 R . .
C12 C 0.6450(5) 0.1032(4) 0.3685(3) 0.0381(13) Uani 1.000000 . . .
C19 C 0.6196(5) 0.1920(4) 0.3967(3) 0.0363(13) Uani 1.000000 . . .
C20 C 0.8957(5) -0.2773(4) 0.4574(3) 0.0397(14) Uani 1.000000 . . .
C23 C 0.9688(6) -0.0727(5) 0.5670(3) 0.0501(16) Uani 1.000000 . . .
H23 H 0.9812(6) -0.0840(5) 0.5233(3) 0.060(2) Uiso 1.000000 R . .
C26 C 0.7978(5) -0.3530(4) 0.5560(3) 0.0451(15) Uani 1.000000 . . .
C29 C 0.2835(5) -0.0183(5) 0.4890(4) 0.0577(19) Uani 1.000000 . . .
H29a H 0.2382(9) -0.0817(11) 0.486(3) 0.087(3) Uiso 1.000000 GR . .
H29b H 0.2787(8) 0.029(3) 0.5287(13) 0.087(3) Uiso 1.000000 GR . .
H29c H 0.2559(14) 0.000(4) 0.4486(14) 0.087(3) Uiso 1.000000 GR . .
C30 C 0.8043(5) 0.1904(5) 0.3384(3) 0.0502(16) Uani 1.000000 . . .
H30 H 0.8656(5) 0.1899(5) 0.3187(3) 0.060(2) Uiso 1.000000 R . .
C31 C 1.0258(6) 0.0149(5) 0.6165(4) 0.0603(19) Uani 1.000000 . . .
H31 H 1.0764(6) 0.0620(5) 0.6058(4) 0.072(2) Uiso 1.000000 R . .
C32 C 1.0082(7) 0.0323(5) 0.6804(4) 0.062(2) Uani 1.000000 . . .
H32 H 1.0453(7) 0.0917(5) 0.7132(4) 0.074(2) Uiso 1.000000 R . .
C33 C 0.7805(5) 0.2793(5) 0.3662(3) 0.0478(16) Uani 1.000000 . . .
C34 C 0.6902(5) 0.2803(4) 0.3954(3) 0.0429(15) Uani 1.000000 . . .
H34 H 0.6755(5) 0.3398(4) 0.4146(3) 0.0515(18) Uiso 1.000000 R . .
C36 C 0.8779(7) -0.1235(5) 0.6481(4) 0.0607(19) Uani 1.000000 . . .
H36 H 0.8271(7) -0.1694(5) 0.6598(4) 0.073(2) Uiso 1.000000 R . .
C41 C 0.9362(7) -0.0373(6) 0.6961(4) 0.069(2) Uani 1.000000 . . .
H41 H 0.9264(7) -0.0260(6) 0.7404(4) 0.083(3) Uiso 1.000000 R . .
C42 C 0.7003(7) -0.4298(5) 0.5312(4) 0.070(2) Uani 1.000000 . . .
H42 H 0.6416(7) -0.4279(5) 0.4964(4) 0.085(3) Uiso 1.000000 R . .
C43 C 0.8549(7) -0.2872(5) 0.3890(4) 0.063(2) Uani 1.000000 . . .
H43 H 0.7812(7) -0.2833(5) 0.3726(4) 0.075(2) Uiso 1.000000 R . .
C46 C 1.0061(6) -0.2822(6) 0.4788(4) 0.062(2) Uani 1.000000 . . .
H46 H 1.0356(6) -0.2747(6) 0.5251(4) 0.074(2) Uiso 1.000000 R . .
C47 C 1.0749(7) -0.2977(6) 0.4345(5) 0.076(2) Uani 1.000000 . . .
H47 H 1.1487(7) -0.3015(6) 0.4507(5) 0.091(3) Uiso 1.000000 R . .
C49 C 1.0333(9) -0.3071(6) 0.3678(5) 0.081(3) Uani 1.000000 . . .
H49 H 1.0792(9) -0.3165(6) 0.3376(5) 0.097(3) Uiso 1.000000 R . .
C50 C 0.6898(10) -0.5082(6) 0.5575(6) 0.093(3) Uani 1.000000 . . .
H50 H 0.6253(10) -0.5603(6) 0.5390(6) 0.112(4) Uiso 1.000000 R . .
C51 C 0.8802(7) -0.3569(6) 0.6086(5) 0.075(2) Uani 1.000000 . . .
H51 H 0.9458(7) -0.3058(6) 0.6261(5) 0.089(3) Uiso 1.000000 R . .
C56 C 0.9245(10) -0.3032(7) 0.3439(5) 0.089(3) Uani 1.000000 . . .
H56 H 0.8962(10) -0.3111(7) 0.2974(5) 0.106(4) Uiso 1.000000 R . .
C60 C 0.8685(9) -0.4366(8) 0.6371(6) 0.108(4) Uani 1.000000 . . .
H60 H 0.9247(9) -0.4384(8) 0.6733(6) 0.130(4) Uiso 1.000000 R . .
C61 C 0.7712(10) -0.5110(7) 0.6095(6) 0.093(3) Uani 1.000000 . U .
H61 H 0.7615(10) -0.5645(7) 0.6272(6) 0.111(3) Uiso 1.000000 R . .
C62 C 0.8453(8) 0.4530(6) 0.3991(6) 0.103(4) Uani 1.000000 . . .
H62a H 0.771(2) 0.461(2) 0.382(3) 0.154(5) Uiso 1.000000 GR . .
H62b H 0.858(6) 0.457(2) 0.4470(8) 0.154(5) Uiso 1.000000 GR . .
H62c H 0.901(5) 0.5041(6) 0.393(3) 0.154(5) Uiso 1.000000 GR . .
C64 C 0.0328(8) -0.4646(6) 0.1343(5) 0.098(3) Uani 1.000000 . U .
H64a H 0.0436(15) -0.429(4) 0.101(2) 0.147(5) Uiso 1.000000 GR . .
H64b H 0.006(3) -0.5335(9) 0.111(3) 0.147(5) Uiso 1.000000 GR . .
H64c H -0.0218(19) -0.443(5) 0.1574(7) 0.147(5) Uiso 1.000000 GR . .
Ag1 Ag 0.09476(10) -0.26103(9) 0.00480(7) 0.0621(5) Uani 1.000000 . . 1
Ti2 Ti 0.00705(9) 0.02118(7) 0.08036(6) 0.0384(3) Uani 1.000000 . . .
P2 P 0.28509(15) -0.26497(14) 0.01381(9) 0.0480(4) Uani 1.000000 . . .
O1 O 0.1028(3) 0.0162(3) 0.0120(2) 0.0372(9) Uani 1.000000 . . .
O5 O 0.1341(3) 0.0749(3) 0.1535(2) 0.0439(10) Uani 1.000000 . . .
O6 O 0.0132(3) -0.1159(3) 0.0765(2) 0.0417(10) Uani 1.000000 . . .
O8 O -0.0002(3) 0.1567(3) 0.0862(2) 0.0434(10) Uani 1.000000 . . .
O9 O -0.0351(4) -0.2708(3) 0.0724(2) 0.0486(11) Uani 1.000000 . . .
O12 O -0.1080(4) -0.0013(3) 0.1248(2) 0.0496(11) Uani 1.000000 . . .
O13 O 0.0612(4) 0.3105(3) 0.0903(3) 0.0628(14) Uani 1.000000 . . .
O0AA O 0.4059(4) 0.4484(4) 0.2818(3) 0.0737(16) Uani 1.000000 . . .
C7 C 0.2007(5) 0.1666(4) 0.1847(3) 0.0394(14) Uani 1.000000 . . .
C13 C -0.0504(5) -0.1874(4) 0.0907(3) 0.0402(14) Uani 1.000000 . . .
C14 C 0.3412(6) 0.3535(5) 0.2520(3) 0.0500(16) Uani 1.000000 . . .
C15 C 0.1755(5) 0.2476(4) 0.1654(3) 0.0403(14) Uani 1.000000 . . .
C16 C -0.1624(5) -0.0770(5) 0.1423(3) 0.0457(15) Uani 1.000000 . . .
O17 O -0.3238(5) -0.3036(5) 0.2086(3) 0.094(2) Uani 1.000000 . . .
C18 C 0.0752(5) 0.2396(4) 0.1112(3) 0.0417(14) Uani 1.000000 . . .
C21 C 0.2953(5) 0.1803(5) 0.2371(3) 0.0465(16) Uani 1.000000 . . .
H21 H 0.3125(5) 0.1263(5) 0.2497(3) 0.0558(19) Uiso 1.000000 R . .
C22 C -0.1358(5) -0.1675(5) 0.1285(3) 0.0419(14) Uani 1.000000 . . .
C24 C 0.2476(5) 0.3405(5) 0.1996(3) 0.0483(16) Uani 1.000000 . . .
H24 H 0.2320(5) 0.3947(5) 0.1867(3) 0.0579(19) Uiso 1.000000 R . .
C25 C 0.3649(5) 0.2731(5) 0.2712(3) 0.0491(16) Uani 1.000000 . . .
H25 H 0.4276(5) 0.2813(5) 0.3069(3) 0.0589(19) Uiso 1.000000 R . .
C27 C 0.3807(5) -0.1557(5) 0.0769(3) 0.0448(15) Uani 1.000000 . . .
C28 C 0.4524(6) -0.0838(6) 0.0615(4) 0.062(2) Uani 1.000000 . . .
H28 H 0.4626(6) -0.0938(6) 0.0173(4) 0.075(2) Uiso 1.000000 R . .
C35 C -0.2467(6) -0.0639(6) 0.1778(4) 0.061(2) Uani 1.000000 . . .
H35 H -0.2656(6) -0.0040(6) 0.1862(4) 0.073(2) Uiso 1.000000 R . .
C37 C 0.3699(6) -0.1390(6) 0.1434(4) 0.0602(19) Uani 1.000000 . . .
H37 H 0.3214(6) -0.1866(6) 0.1550(4) 0.072(2) Uiso 1.000000 R . .
C38 C 0.3232(6) -0.3686(5) 0.0382(4) 0.0526(17) Uani 1.000000 . . .
C39 C 0.5091(7) 0.0026(6) 0.1105(5) 0.073(2) Uani 1.000000 . . .
H39 H 0.5557(7) 0.0515(6) 0.0989(5) 0.087(3) Uiso 1.000000 R . .
C40 C 0.4977(6) 0.0175(6) 0.1760(4) 0.068(2) Uani 1.000000 . . .
H40 H 0.5369(6) 0.0762(6) 0.2090(4) 0.082(3) Uiso 1.000000 R . .
C44 C 0.2163(6) 0.0093(6) 0.0246(4) 0.068(2) Uani 1.000000 . . .
H44a H 0.2656(7) 0.0711(13) 0.028(3) 0.102(3) Uiso 1.000000 GR . .
H44b H 0.2360(16) -0.007(4) 0.0669(15) 0.102(3) Uiso 1.000000 GR . .
H44c H 0.2245(12) -0.041(3) -0.0123(14) 0.102(3) Uiso 1.000000 GR . .
C45 C 0.4299(7) -0.0529(6) 0.1931(4) 0.068(2) Uani 1.000000 . . .
H45 H 0.4235(7) -0.0434(6) 0.2380(4) 0.081(3) Uiso 1.000000 R . .
C48 C -0.1944(6) -0.2434(6) 0.1506(4) 0.0568(18) Uani 1.000000 . . .
H48 H -0.1793(6) -0.3047(6) 0.1410(4) 0.068(2) Uiso 1.000000 R . .
C52 C 0.5033(7) 0.4637(6) 0.3344(4) 0.078(3) Uani 1.000000 . . .
H52a H 0.557(2) 0.434(4) 0.3159(7) 0.116(4) Uiso 1.000000 GR . .
H52b H 0.537(3) 0.5328(6) 0.354(2) 0.116(4) Uiso 1.000000 GR . .
H52c H 0.4829(10) 0.435(4) 0.3692(15) 0.116(4) Uiso 1.000000 GR . .
C53 C -0.3006(6) -0.1360(7) 0.1999(4) 0.073(2) Uani 1.000000 . . .
H53 H -0.3551(6) -0.1253(7) 0.2239(4) 0.088(3) Uiso 1.000000 R . .
C54 C 0.3235(7) -0.2706(6) -0.0672(4) 0.064(2) Uani 1.000000 . . .
C55 C 0.4299(7) -0.3688(6) 0.0687(5) 0.083(3) Uani 1.000000 . . .
H55 H 0.4882(7) -0.3120(6) 0.0800(5) 0.100(3) Uiso 1.000000 R . .
C57 C 0.2399(7) -0.4544(7) 0.0199(5) 0.088(3) Uani 1.000000 . . .
H57 H 0.1664(7) -0.4567(7) -0.0027(5) 0.106(3) Uiso 1.000000 R . .
C58 C -0.2749(6) -0.2255(7) 0.1870(4) 0.068(2) Uani 1.000000 . . .
C59 C 0.2518(8) -0.2562(8) -0.1197(4) 0.086(3) Uani 1.000000 . . .
H59 H 0.1837(8) -0.2432(8) -0.1131(4) 0.103(3) Uiso 1.000000 R . .
C63 C 0.2641(9) -0.5392(7) 0.0347(7) 0.115(4) Uani 1.000000 . . .
H63 H 0.2071(9) -0.5973(7) 0.0209(7) 0.139(5) Uiso 1.000000 R . .
C65 C 0.3670(11) -0.5368(7) 0.0679(6) 0.114(4) Uani 1.000000 . . .
H65 H 0.3812(11) -0.5913(7) 0.0808(6) 0.136(5) Uiso 1.000000 R . .
C66 C 0.3740(12) -0.2785(8) -0.1927(5) 0.111(4) Uani 1.000000 . . .
H66 H 0.3868(12) -0.2872(8) -0.2362(5) 0.133(5) Uiso 1.000000 R . .
C67 C 0.4543(10) -0.4525(8) 0.0836(6) 0.112(4) Uani 1.000000 . . .
H67 H 0.5284(10) -0.4518(8) 0.1038(6) 0.134(5) Uiso 1.000000 R . .
C68 C 0.4250(10) -0.2837(9) -0.0767(6) 0.110(3) Uani 1.000000 . U .
H68 H 0.4767(10) -0.2922(9) -0.0409(6) 0.132(4) Uiso 1.000000 R . .
C69 C -0.4063(9) -0.2855(10) 0.2498(6) 0.127(4) Uani 1.000000 . . .
H69a H -0.474(3) -0.281(7) 0.2209(11) 0.190(7) Uiso 1.000000 GR . .
H69b H -0.424(6) -0.338(3) 0.270(4) 0.190(7) Uiso 1.000000 GR . .
H69c H -0.374(3) -0.225(4) 0.286(3) 0.190(7) Uiso 1.000000 GR . .
C70 C 0.2746(11) -0.2598(10) -0.1819(5) 0.121(4) Uani 1.000000 . . .
H70 H 0.2227(11) -0.2495(10) -0.2167(5) 0.145(5) Uiso 1.000000 R . .
C71 C 0.4552(12) -0.2847(9) -0.1397(7) 0.121(4) Uani 1.000000 . U .
H71 H 0.5270(12) -0.2895(9) -0.1447(7) 0.145(4) Uiso 1.000000 R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87490 1.10631 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ti 0.28060 0.44884 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380
116.10500 1.28070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
O11 Ag2 P1 140.96(13) . . y
O14 Ag2 P1 113.56(14) 2_656 . y
O14 Ag2 O11 89.95(18) 2_656 . y
O3 Ti1 O2 86.91(16) . . y
O3 Ti1 O2 94.14(16) . 2_656 y
O4 Ti1 O2 94.58(17) . . y
O4 Ti1 O2 85.34(15) . 2_656 y
O4 Ti1 O3 178.22(18) . . y
O7 Ti1 O2 165.26(18) . 2_656 y
O7 Ti1 O2 94.78(18) . . y
O7 Ti1 O3 95.31(17) . . y
O7 Ti1 O4 85.53(16) . . y
O10 Ti1 O2 163.47(17) . . y
O10 Ti1 O2 90.89(17) . 2_656 y
O10 Ti1 O3 86.57(17) . . y
O10 Ti1 O4 91.73(18) . . y
O10 Ti1 O7 100.94(19) . . y
C6 P1 Ag2 113.08(19) . . ?
C20 P1 Ag2 119.2(2) . . ?
C20 P1 C6 103.7(3) . . ?
C26 P1 Ag2 108.0(2) . . ?
C26 P1 C6 106.7(3) . . ?
C26 P1 C20 105.2(3) . . ?
C29 O2 Ti1 127.2(4) . 2_656 ?
C29 O2 Ti1 123.7(4) . . ?
C3 O3 Ti1 132.0(4) . . ?
C5 O4 Ti1 134.2(3) . . ?
C1 O7 Ti1 136.6(3) . . ?
C12 O10 Ti1 132.6(4) . . ?
C5 O11 Ag2 103.6(3) . . ?
C3 O14 Ag2 105.5(4) . 2_656 ?
C62 O15 C33 116.7(6) . . ?
C64 O16 C9 117.4(6) . . ?
C2 C1 O7 121.4(5) . . ?
C8 C1 O7 119.2(5) . . ?
C8 C1 C2 119.4(5) . . ?
C4 C2 C1 119.1(5) . . ?
C5 C2 C1 122.6(5) . . ?
C5 C2 C4 118.3(5) . . ?
O14 C3 O3 118.9(5) . . ?
C19 C3 O3 119.1(5) . . ?
C19 C3 O14 122.0(5) . . ?
H4 C4 C2 119.6(3) . . ?
C9 C4 C2 120.8(5) . . ?
C9 C4 H4 119.6(3) . . ?
O11 C5 O4 118.8(5) . . ?
C2 C5 O4 119.4(5) . . ?
C2 C5 O11 121.7(5) . . ?
C23 C6 P1 121.1(5) . . ?
C36 C6 P1 120.9(5) . . ?
C36 C6 C23 117.7(6) . . ?
H8 C8 C1 119.3(3) . . ?
C10 C8 C1 121.4(5) . . ?
C10 C8 H8 119.3(3) . . ?
C4 C9 O16 115.9(5) . . ?
C10 C9 O16 124.2(5) . . ?
C10 C9 C4 119.9(5) . . ?
C9 C10 C8 119.3(5) . . ?
H10 C10 C8 120.4(3) . . ?
H10 C10 C9 120.4(3) . . ?
C12 C11 H11 119.7(4) . . ?
C30 C11 H11 119.7(4) . . ?
C30 C11 C12 120.7(6) . . ?
C11 C12 O10 119.1(5) . . ?
C19 C12 O10 121.1(5) . . ?
C19 C12 C11 119.8(5) . . ?
C12 C19 C3 123.6(5) . . ?
C34 C19 C3 117.8(5) . . ?
C34 C19 C12 118.6(5) . . ?
C43 C20 P1 120.0(5) . . ?
C46 C20 P1 122.6(5) . . ?
C46 C20 C43 117.3(6) . . ?
H23 C23 C6 119.9(4) . . ?
C31 C23 C6 120.3(6) . . ?
C31 C23 H23 119.9(4) . . ?
C42 C26 P1 117.8(6) . . ?
C51 C26 P1 124.2(5) . . ?
C51 C26 C42 118.0(7) . . ?
H29a C29 O2 109.5 . . ?
H29b C29 O2 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 O2 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30 C30 C11 119.9(4) . . ?
C33 C30 C11 120.3(6) . . ?
C33 C30 H30 119.9(4) . . ?
H31 C31 C23 119.8(4) . . ?
C32 C31 C23 120.3(7) . . ?
C32 C31 H31 119.8(4) . . ?
H32 C32 C31 120.2(4) . . ?
C41 C32 C31 119.7(7) . . ?
C41 C32 H32 120.2(4) . . ?
C30 C33 O15 114.5(6) . . ?
C34 C33 O15 125.4(6) . . ?
C34 C33 C30 120.1(6) . . ?
C33 C34 C19 120.5(6) . . ?
H34 C34 C19 119.7(3) . . ?
H34 C34 C33 119.7(4) . . ?
H36 C36 C6 119.6(4) . . ?
C41 C36 C6 120.8(7) . . ?
C41 C36 H36 119.6(5) . . ?
C36 C41 C32 121.2(7) . . ?
H41 C41 C32 119.4(4) . . ?
H41 C41 C36 119.4(5) . . ?
H42 C42 C26 119.7(5) . . ?
C50 C42 C26 120.6(9) . . ?
C50 C42 H42 119.7(6) . . ?
H43 C43 C20 120.0(4) . . ?
C56 C43 C20 119.9(8) . . ?
C56 C43 H43 120.0(6) . . ?
H46 C46 C20 118.5(4) . . ?
C47 C46 C20 122.9(8) . . ?
C47 C46 H46 118.5(5) . . ?
H47 C47 C46 120.6(5) . . ?
C49 C47 C46 118.8(8) . . ?
C49 C47 H47 120.6(5) . . ?
H49 C49 C47 119.7(5) . . ?
C56 C49 C47 120.7(8) . . ?
C56 C49 H49 119.7(5) . . ?
H50 C50 C42 119.6(6) . . ?
C61 C50 C42 120.9(9) . . ?
C61 C50 H50 119.6(6) . . ?
H51 C51 C26 119.2(4) . . ?
C60 C51 C26 121.6(8) . . ?
C60 C51 H51 119.2(6) . . ?
C49 C56 C43 120.3(8) . . ?
H56 C56 C43 119.8(6) . . ?
H56 C56 C49 119.8(5) . . ?
H60 C60 C51 121.2(6) . . ?
C61 C60 C51 117.6(10) . . ?
C61 C60 H60 121.2(6) . . ?
C60 C61 C50 121.3(9) . . ?
H61 C61 C50 119.4(6) . . ?
H61 C61 C60 119.4(6) . . ?
H62a C62 O15 109.5 . . ?
H62b C62 O15 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 O15 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
H64a C64 O16 109.5 . . ?
H64b C64 O16 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 O16 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
O9 Ag1 P2 137.63(13) . . y
O13 Ag1 P2 131.18(16) 2 . y
O13 Ag1 O9 87.27(18) 2 . y
O5 Ti2 O1 91.89(18) . . y
O5 Ti2 O1 163.86(18) . 2 y
O6 Ti2 O1 87.16(16) . . y
O6 Ti2 O1 94.19(16) . 2 y
O6 Ti2 O5 93.44(17) . . y
O8 Ti2 O1 86.51(16) . 2 y
O8 Ti2 O1 94.12(17) . . y
O8 Ti2 O5 86.16(17) . . y
O8 Ti2 O6 178.67(18) . . y
O12 Ti2 O1 164.81(18) . . y
O12 Ti2 O1 93.00(18) . 2 y
O12 Ti2 O5 101.8(2) . . y
O12 Ti2 O6 85.43(18) . . y
O12 Ti2 O8 93.41(19) . . y
C27 P2 Ag1 111.1(2) . . ?
C38 P2 Ag1 115.5(2) . . ?
C38 P2 C27 106.2(3) . . ?
C54 P2 Ag1 111.9(3) . . ?
C54 P2 C27 107.1(3) . . ?
C54 P2 C38 104.4(3) . . ?
C44 O1 Ti2 125.9(4) . 2 ?
C44 O1 Ti2 125.6(4) . . ?
C7 O5 Ti2 134.3(4) . . ?
C13 O6 Ti2 133.6(4) . . ?
C18 O8 Ti2 132.6(4) . . ?
C13 O9 Ag1 106.6(4) . . ?
C16 O12 Ti2 136.0(4) . . ?
C18 O13 Ag1 110.1(4) . 2 ?
C52 O0AA C14 117.3(6) . . ?
C15 C7 O5 121.5(5) . . ?
C21 C7 O5 119.0(5) . . ?
C21 C7 C15 119.5(5) . . ?
O9 C13 O6 118.2(6) . . ?
C22 C13 O6 119.7(5) . . ?
C22 C13 O9 122.1(6) . . ?
C24 C14 O0AA 116.0(6) . . ?
C25 C14 O0AA 124.5(6) . . ?
C25 C14 C24 119.5(6) . . ?
C18 C15 C7 122.8(5) . . ?
C24 C15 C7 118.8(5) . . ?
C24 C15 C18 118.3(5) . . ?
C22 C16 O12 122.1(6) . . ?
C35 C16 O12 118.7(6) . . ?
C35 C16 C22 119.2(6) . . ?
C69 O17 C58 115.9(8) . . ?
O13 C18 O8 119.9(5) . . ?
C15 C18 O8 118.7(5) . . ?
C15 C18 O13 121.4(5) . . ?
H21 C21 C7 119.5(4) . . ?
C25 C21 C7 121.0(6) . . ?
C25 C21 H21 119.5(4) . . ?
C16 C22 C13 122.3(6) . . ?
C48 C22 C13 118.7(6) . . ?
C48 C22 C16 119.0(6) . . ?
C15 C24 C14 121.3(6) . . ?
H24 C24 C14 119.3(4) . . ?
H24 C24 C15 119.3(3) . . ?
C21 C25 C14 119.9(6) . . ?
H25 C25 C14 120.0(4) . . ?
H25 C25 C21 120.0(4) . . ?
C28 C27 P2 124.6(5) . . ?
C37 C27 P2 117.1(5) . . ?
C37 C27 C28 117.9(7) . . ?
H28 C28 C27 119.6(4) . . ?
C39 C28 C27 120.8(7) . . ?
C39 C28 H28 119.6(5) . . ?
H35 C35 C16 119.3(4) . . ?
C53 C35 C16 121.5(8) . . ?
C53 C35 H35 119.3(5) . . ?
H37 C37 C27 119.4(4) . . ?
C45 C37 C27 121.2(7) . . ?
C45 C37 H37 119.4(4) . . ?
C55 C38 P2 124.2(6) . . ?
C57 C38 P2 117.6(6) . . ?
C57 C38 C55 118.0(7) . . ?
H39 C39 C28 119.8(5) . . ?
C40 C39 C28 120.4(7) . . ?
C40 C39 H39 119.8(5) . . ?
H40 C40 C39 119.9(5) . . ?
C45 C40 C39 120.2(8) . . ?
C45 C40 H40 119.9(5) . . ?
H44a C44 O1 109.5 . . ?
H44b C44 O1 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 O1 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C40 C45 C37 119.6(7) . . ?
H45 C45 C37 120.2(4) . . ?
H45 C45 C40 120.2(5) . . ?
H48 C48 C22 120.3(4) . . ?
C58 C48 C22 119.4(7) . . ?
C58 C48 H48 120.3(5) . . ?
H52a C52 O0AA 109.5 . . ?
H52b C52 O0AA 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 O0AA 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
H53 C53 C35 120.0(5) . . ?
C58 C53 C35 120.0(7) . . ?
C58 C53 H53 120.0(5) . . ?
C59 C54 P2 119.8(6) . . ?
C68 C54 P2 122.8(7) . . ?
C68 C54 C59 117.3(8) . . ?
H55 C55 C38 119.3(5) . . ?
C67 C55 C38 121.4(9) . . ?
C67 C55 H55 119.3(6) . . ?
H57 C57 C38 119.6(5) . . ?
C63 C57 C38 120.8(8) . . ?
C63 C57 H57 119.6(5) . . ?
C48 C58 O17 114.7(8) . . ?
C53 C58 O17 124.4(8) . . ?
C53 C58 C48 120.9(7) . . ?
H59 C59 C54 118.5(5) . . ?
C70 C59 C54 123.1(10) . . ?
C70 C59 H59 118.5(7) . . ?
H63 C63 C57 119.8(5) . . ?
C65 C63 C57 120.4(9) . . ?
C65 C63 H63 119.8(6) . . ?
H65 C65 C63 120.1(6) . . ?
C67 C65 C63 119.8(9) . . ?
C67 C65 H65 120.1(6) . . ?
C70 C66 H66 119.8(6) . . ?
C71 C66 H66 119.8(7) . . ?
C71 C66 C70 120.4(10) . . ?
C65 C67 C55 119.3(10) . . ?
H67 C67 C55 120.3(6) . . ?
H67 C67 C65 120.3(6) . . ?
H68 C68 C54 118.9(6) . . ?
C71 C68 C54 122.1(11) . . ?
C71 C68 H68 118.9(7) . . ?
H69a C69 O17 109.5 . . ?
H69b C69 O17 109.5 . . ?
H69b C69 H69a 109.5 . . ?
H69c C69 O17 109.5 . . ?
H69c C69 H69a 109.5 . . ?
H69c C69 H69b 109.5 . . ?
C66 C70 C59 119.5(11) . . ?
H70 C70 C59 120.3(7) . . ?
H70 C70 C66 120.3(6) . . ?
C68 C71 C66 117.2(11) . . ?
H71 C71 C66 121.4(7) . . ?
H71 C71 C68 121.4(7) . . ?
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 P1 2.3410(19) . y
Ag2 O11 2.293(4) . y
Ag2 O14 2.439(5) 2_656 y
Ti1 Ti1 3.202(2) 2_656 y
Ti1 O2 2.014(4) 2_656 y
Ti1 O2 2.007(4) . y
Ti1 O3 1.959(4) . y
Ti1 O4 1.992(4) . y
Ti1 O7 1.842(4) . y
Ti1 O10 1.863(4) . y
P1 C6 1.814(6) . ?
P1 C20 1.821(6) . ?
P1 C26 1.812(7) . ?
O2 C29 1.417(7) . ?
O3 C3 1.307(7) . ?
O4 C5 1.298(6) . ?
O7 C1 1.348(6) . ?
O10 C12 1.348(7) . ?
O11 C5 1.227(6) . ?
O14 C3 1.233(7) . ?
O15 C33 1.371(7) . ?
O15 C62 1.420(10) . ?
O16 C9 1.367(7) . ?
O16 C64 1.391(9) . ?
C1 C2 1.405(7) . ?
C1 C8 1.372(8) . ?
C2 C4 1.385(7) . ?
C2 C5 1.471(7) . ?
C3 C19 1.468(8) . ?
C4 H4 0.9300 . ?
C4 C9 1.382(8) . ?
C6 C23 1.390(8) . ?
C6 C36 1.380(9) . ?
C8 H8 0.9300 . ?
C8 C10 1.385(8) . ?
C9 C10 1.386(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.394(8) . ?
C11 C30 1.368(9) . ?
C12 C19 1.406(8) . ?
C19 C34 1.411(8) . ?
C20 C43 1.372(9) . ?
C20 C46 1.376(9) . ?
C23 H23 0.9300 . ?
C23 C31 1.385(9) . ?
C26 C42 1.389(9) . ?
C26 C51 1.362(10) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C30 H30 0.9300 . ?
C30 C33 1.397(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(10) . ?
C32 H32 0.9300 . ?
C32 C41 1.353(10) . ?
C33 C34 1.374(9) . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C36 C41 1.364(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C50 1.365(12) . ?
C43 H43 0.9300 . ?
C43 C56 1.401(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(11) . ?
C47 H47 0.9300 . ?
C47 C49 1.343(12) . ?
C49 H49 0.9300 . ?
C49 C56 1.362(13) . ?
C50 H50 0.9300 . ?
C50 C61 1.341(14) . ?
C51 H51 0.9300 . ?
C51 C60 1.411(11) . ?
C56 H56 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.370(14) . ?
C61 H61 0.9300 . ?
C62 H62a 0.9600 . ?
C62 H62b 0.9600 . ?
C62 H62c 0.9600 . ?
C64 H64a 0.9600 . ?
C64 H64b 0.9600 . ?
C64 H64c 0.9600 . ?
Ag1 P2 2.346(2) . y
Ag1 O9 2.336(5) . y
Ag1 O13 2.335(4) 2 y
Ti2 Ti2 3.203(2) 2 y
Ti2 O1 2.014(4) . y
Ti2 O1 2.006(4) 2 y
Ti2 O5 1.851(4) . y
Ti2 O6 1.989(4) . y
Ti2 O8 1.963(4) . y
Ti2 O12 1.859(4) . y
P2 C27 1.821(7) . ?
P2 C38 1.812(7) . ?
P2 C54 1.820(8) . ?
O1 C44 1.410(7) . ?
O5 C7 1.352(7) . ?
O6 C13 1.301(7) . ?
O8 C18 1.291(7) . ?
O9 C13 1.244(7) . ?
O12 C16 1.335(8) . ?
O13 C18 1.234(7) . ?
O0AA C14 1.377(8) . ?
O0AA C52 1.402(8) . ?
C7 C15 1.399(8) . ?
C7 C21 1.381(8) . ?
C13 C22 1.469(9) . ?
C14 C24 1.375(8) . ?
C14 C25 1.382(9) . ?
C15 C18 1.470(8) . ?
C15 C24 1.396(8) . ?
C16 C22 1.395(9) . ?
C16 C35 1.408(9) . ?
O17 C58 1.387(9) . ?
O17 C69 1.478(11) . ?
C21 H21 0.9300 . ?
C21 C25 1.384(9) . ?
C22 C48 1.414(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.371(9) . ?
C27 C37 1.378(9) . ?
C28 H28 0.9300 . ?
C28 C39 1.369(11) . ?
C35 H35 0.9300 . ?
C35 C53 1.349(11) . ?
C37 H37 0.9300 . ?
C37 C45 1.382(10) . ?
C38 C55 1.354(10) . ?
C38 C57 1.371(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(11) . ?
C40 H40 0.9300 . ?
C40 C45 1.349(11) . ?
C44 H44a 0.9600 . ?
C44 H44b 0.9600 . ?
C44 H44c 0.9600 . ?
C45 H45 0.9300 . ?
C48 H48 0.9300 . ?
C48 C58 1.390(11) . ?
C52 H52a 0.9600 . ?
C52 H52b 0.9600 . ?
C52 H52c 0.9600 . ?
C53 H53 0.9300 . ?
C53 C58 1.376(12) . ?
C54 C59 1.349(11) . ?
C54 C68 1.354(12) . ?
C55 H55 0.9300 . ?
C55 C67 1.393(12) . ?
C57 H57 0.9300 . ?
C57 C63 1.409(12) . ?
C59 H59 0.9300 . ?
C59 C70 1.364(13) . ?
C63 H63 0.9300 . ?
C63 C65 1.317(14) . ?
C65 H65 0.9300 . ?
C65 C67 1.389(14) . ?
C66 H66 0.9300 . ?
C66 C70 1.362(15) . ?
C66 C71 1.372(15) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C68 C71 1.422(14) . ?
C69 H69a 0.9600 . ?
C69 H69b 0.9600 . ?
C69 H69c 0.9600 . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
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 O11 C5 O4 4.5(4) . . . . ?
Ag2 O11 C5 C2 -173.7(3) . . . . ?
Ag2 O14 C3 O3 16.3(4) 2_656 . . . ?
Ag2 O14 C3 C19 -163.1(3) 2_656 . . . ?
Ti1 O3 C3 O14 -162.4(6) . . . . ?
Ti1 O3 C3 C19 17.0(5) . . . . ?
Ti1 O4 C5 O11 -170.1(6) . . . . ?
Ti1 O4 C5 C2 8.2(5) . . . . ?
Ti1 O7 C1 C2 1.0(6) . . . . ?
Ti1 O7 C1 C8 -178.1(6) . . . . ?
Ti1 O10 C12 C11 163.0(5) . . . . ?
Ti1 O10 C12 C19 -16.5(5) . . . . ?
P1 C6 C23 C31 173.6(5) . . . . ?
P1 C6 C36 C41 -174.5(6) . . . . ?
P1 C20 C43 C56 178.4(6) . . . . ?
P1 C20 C46 C47 -178.3(6) . . . . ?
P1 C26 C42 C50 178.2(6) . . . . ?
P1 C26 C51 C60 -179.9(8) . . . . ?
O3 C3 C19 C12 -0.4(7) . . . . ?
O3 C3 C19 C34 -179.7(5) . . . . ?
O4 C5 C2 C1 -6.9(7) . . . . ?
O4 C5 C2 C4 174.2(5) . . . . ?
O7 C1 C2 C4 -178.4(5) . . . . ?
O7 C1 C2 C5 2.7(7) . . . . ?
O7 C1 C8 C10 178.8(6) . . . . ?
O10 C12 C11 C30 -179.8(6) . . . . ?
O10 C12 C19 C3 -0.3(7) . . . . ?
O10 C12 C19 C34 178.9(5) . . . . ?
O11 C5 C2 C1 171.3(6) . . . . ?
O11 C5 C2 C4 -7.5(7) . . . . ?
O14 C3 C19 C12 178.9(6) . . . . ?
O14 C3 C19 C34 -0.3(7) . . . . ?
O15 C33 C30 C11 179.2(6) . . . . ?
O15 C33 C34 C19 -179.9(6) . . . . ?
O16 C9 C4 C2 -179.3(6) . . . . ?
O16 C9 C10 C8 179.7(7) . . . . ?
C1 C2 C4 C9 -1.3(7) . . . . ?
C1 C8 C10 C9 0.6(7) . . . . ?
C2 C4 C9 C10 1.6(7) . . . . ?
C3 C19 C12 C11 -179.7(6) . . . . ?
C3 C19 C34 C33 -179.6(5) . . . . ?
C4 C9 C10 C8 -1.2(8) . . . . ?
C6 C23 C31 C32 -0.2(8) . . . . ?
C6 C36 C41 C32 2.1(9) . . . . ?
C11 C12 C19 C34 -0.5(7) . . . . ?
C11 C30 C33 C34 0.2(8) . . . . ?
C12 C19 C34 C33 1.2(7) . . . . ?
C19 C34 C33 C30 -1.0(7) . . . . ?
C20 C43 C56 C49 -1.2(9) . . . . ?
C20 C46 C47 C49 1.0(9) . . . . ?
C23 C31 C32 C41 1.3(9) . . . . ?
C26 C42 C50 C61 2.7(10) . . . . ?
C26 C51 C60 C61 0.7(10) . . . . ?
C31 C32 C41 C36 -2.3(9) . . . . ?
C42 C50 C61 C60 -1.4(11) . . . . ?
C43 C56 C49 C47 1.2(11) . . . . ?
C46 C47 C49 C56 -1.1(10) . . . . ?
C50 C61 C60 C51 -0.3(12) . . . . ?
Ag1 O9 C13 O6 -7.3(4) . . . . ?
Ag1 O9 C13 C22 173.8(3) . . . . ?
Ag1 O13 C18 O8 -8.6(5) 2 . . . ?
Ag1 O13 C18 C15 172.6(4) 2 . . . ?
Ti2 O5 C7 C15 4.2(6) . . . . ?
Ti2 O5 C7 C21 -176.3(6) . . . . ?
Ti2 O6 C13 O9 168.4(5) . . . . ?
Ti2 O6 C13 C22 -12.7(5) . . . . ?
Ti2 O8 C18 O13 156.8(6) . . . . ?
Ti2 O8 C18 C15 -24.4(5) . . . . ?
Ti2 O12 C16 C22 1.1(6) . . . . ?
Ti2 O12 C16 C35 179.1(6) . . . . ?
P2 C27 C28 C39 170.3(6) . . . . ?
P2 C27 C37 C45 -172.8(6) . . . . ?
P2 C38 C55 C67 -177.2(9) . . . . ?
P2 C38 C57 C63 177.5(9) . . . . ?
P2 C54 C59 C70 -179.7(9) . . . . ?
P2 C54 C68 C71 -177.9(9) . . . . ?
O5 C7 C15 C18 0.9(7) . . . . ?
O5 C7 C15 C24 179.9(6) . . . . ?
O5 C7 C21 C25 -179.0(6) . . . . ?
O6 C13 C22 C16 8.6(7) . . . . ?
O6 C13 C22 C48 -172.4(5) . . . . ?
O8 C18 C15 C7 8.8(7) . . . . ?
O8 C18 C15 C24 -170.3(6) . . . . ?
O9 C13 C22 C16 -172.6(6) . . . . ?
O9 C13 C22 C48 6.4(7) . . . . ?
O12 C16 C22 C13 -3.2(7) . . . . ?
O12 C16 C22 C48 177.9(6) . . . . ?
O12 C16 C35 C53 -176.6(7) . . . . ?
O13 C18 C15 C7 -172.4(6) . . . . ?
O13 C18 C15 C24 8.5(8) . . . . ?
O0AA C14 C24 C15 179.9(6) . . . . ?
O0AA C14 C25 C21 -178.9(7) . . . . ?
C7 C15 C24 C14 -0.8(7) . . . . ?
C7 C21 C25 C14 -1.1(8) . . . . ?
C13 C22 C16 C35 178.9(6) . . . . ?
C13 C22 C48 C58 179.5(6) . . . . ?
C14 C24 C15 C18 178.3(7) . . . . ?
C16 C22 C48 C58 -1.5(7) . . . . ?
C16 C35 C53 C58 -1.0(9) . . . . ?
O17 C58 C48 C22 -177.5(6) . . . . ?
O17 C58 C53 C35 178.7(8) . . . . ?
C22 C48 C58 C53 1.9(8) . . . . ?
C27 C28 C39 C40 1.9(9) . . . . ?
C27 C37 C45 C40 1.9(9) . . . . ?
C28 C39 C40 C45 -0.4(10) . . . . ?
C35 C53 C58 C48 -0.6(9) . . . . ?
C37 C45 C40 C39 -1.5(10) . . . . ?
C38 C55 C67 C65 -1.1(12) . . . . ?
C38 C57 C63 C65 1.5(13) . . . . ?
C54 C59 C70 C66 -0.1(13) . . . . ?
C54 C68 C71 C66 -4.3(14) . . . . ?
C55 C67 C65 C63 5.0(15) . . . . ?
C57 C63 C65 C67 -5.2(16) . . . . ?
C59 C70 C66 C71 -6.1(15) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C61 0.0100
C64 0.0100
C68 0.0100
C71 0.0100
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_123
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_333
Ag2 -0.00000004(16) 0.00000030(9) 0.00000022(6) 0.00000080(9) 0.00000014(4)
-0.00000010(4) 0.00000332(18) 0.00000045(7) -0.00000010(5) 0.00000022(5)
Ag1 0.00000085(19) -0.00000009(10) -0.00000077(7) 0.00000052(9) -0.00000015(5)
0.00000067(4) 0.00000207(16) -0.00000024(6) 0.00000014(4) -0.00000041(5)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_3333
Ag2 -0.000000034(13) -0.000000043(7) -0.000000012(4) -0.000000021(5)
-0.000000012(3) 0.000000003(2) 0.000000014(7) -0.000000011(3) -0.0000000074(18)
-0.000000007(2) 0.000000046(14) 0.000000000(5) -0.000000006(3) -0.000000004(2)
0.000000007(3)
Ag1 0.000000010(17) -0.000000042(8) -0.000000021(5) -0.000000022(6)
-0.000000010(3) 0.000000013(3) 0.000000004(7) -0.000000016(3) -0.0000000056(18)
-0.000000006(2) 0.000000025(12) -0.000000022(4) -0.000000005(2) -0.000000003(2)
0.000000007(3)
