#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:51:18 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714898.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_7714898
loop_
_publ_author_name
'Rong, Li-Jun'
'Ye, Yu-Ting'
'Lin, Xin'
'Sun, Xiaohui'
'Chen, Shumei'
'Zhang, Jian'
'Zhang, Lei'
_publ_section_title
;
 Structure and optical limiting effects of heterometallic
 Ag₆@Ti₁₂ and Ag₈@Ti₁₂ oxo
 clusters regulated by alkynyl ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1947
_journal_page_last               1950
_journal_paper_doi               10.1039/d3dt03941b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C100 H78 Ag8 Cl2 N12 O56 Ti12'
_chemical_formula_sum            'C100 H78 Ag8 Cl2 N12 O56 Ti12'
_chemical_formula_weight         3852.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.7980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3284(2)
_cell_length_b                   30.6769(3)
_cell_length_c                   15.5639(2)
_cell_measurement_reflns_used    27928
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      60.1260
_cell_measurement_theta_min      2.8100
_cell_volume                     7238.60(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 133.00   0.50    0.42    --   76.57-160.00-151.00   98
  2  ω     30.00  70.00   0.50    0.42    --   76.57 -38.00 -60.00   80
  3  ω     94.00 119.00   0.50    0.42    --   76.57 118.00  86.00   50
  4  ω     79.00 104.00   0.50    0.42    --   76.57 160.00-121.00   50
  5  ω     -6.00  25.00   0.50    0.10    --   -0.78 -99.00-120.00   62
  6  ω      2.00  28.00   0.50    0.10    --   -0.78 -99.00 -90.00   52
  7  ω     -3.00  23.00   0.50    0.10    --   -0.78 -99.00 -60.00   52
  8  ω     -8.00  17.00   0.50    0.10    --   -0.78 -99.00  90.00   50
  9  ω    -73.00  15.00   0.50    0.10    --   -0.78 -57.00  60.00  176
 10  ω   -120.00 -94.00   0.50    0.42    --  -78.14 -99.00  60.00   52
 11  ω   -150.00 -90.00   0.50    0.42    --  -78.14 -99.00  30.00  120
 12  ω   -119.00 -94.00   0.50    0.42    --  -78.14-118.00   0.00   50
 13  ω   -152.00 -55.00   0.50    0.42    --  -78.14-160.00-151.00  194
 14  ω   -131.00 -80.00   0.50    0.42    --  -78.14-125.00-120.00  102
 15  ω    -59.00  -1.00   0.50    0.42    --  -78.14  38.00  90.00  116
 16  ω    -70.00  -2.00   0.50    0.42    --  -78.14  38.00 150.00  136
 17  ω    -96.00 -29.00   0.50    0.42    --  -78.14  57.00  90.00  134
 18  ω    -69.00 -13.00   0.50    0.42    --  -78.14  38.00-150.00  112
 19  ω   -123.00 -98.00   0.50    0.42    --  -78.14 160.00-121.00   50
 20  ω   -108.00 -75.00   0.50    0.42    --  -78.14 125.00-180.00   66
 21  ω    -51.00 -25.00   0.50    0.42    --  -78.14 125.00-180.00   52
 22  ω    -80.00 -55.00   0.50    0.42    --  -78.14 118.00  86.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315046000
_diffrn_orient_matrix_UB_12      -0.0314481000
_diffrn_orient_matrix_UB_13      -0.0388592000
_diffrn_orient_matrix_UB_21      -0.0471752000
_diffrn_orient_matrix_UB_22      -0.0296791000
_diffrn_orient_matrix_UB_23      0.0249801000
_diffrn_orient_matrix_UB_31      -0.0677446000
_diffrn_orient_matrix_UB_32      0.0059920000
_diffrn_orient_matrix_UB_33      -0.0802885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.827
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    10.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.155
_refine_diff_density_min         -2.861
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12768
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0870
_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)+(0.1485P)²+67.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10993
_reflns_number_total             12768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03941b2.cif
_cod_data_source_block           PTC-350
_cod_depositor_comments
'Adding full bibliography for 7714898--7714899.cif.'
_cod_original_cell_volume        7238.60(15)
_cod_database_code               7714898
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ag Ti C N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.432
_shelx_estimated_absorpt_t_min   0.432
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02O)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02I) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02E) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O027) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C02P)
\\sim Ueq, Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O027) \\sim Ueq, Uanis(O01S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O017) \\sim Ueq, Uanis(O027) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: Ag2A(0.9) Ag1A(0.7) Ag4A(0.6) Ag4B(0.4) Ag1B(0.3) Ag2B(0.1)
 H1BC(0.7) H1BD(0.7) H1AA(0.3) H1AB(0.3)
3.a Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01I(H01I), C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O),
 C01Q(H01Q), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C025(H025), C028(H028), C02A(H02G),
 C02D(H02H), C02H(H02I), C02K(H02K), C02L(H02L), C02N(H02O), C02O(H02P),
 C02P(H02Q), C02I(H02R), C02T(H02T), C23(H23)
3.b Fitted hexagon refined as free rotating group:
 C02P(C02I,N01A,C02F,C02T,C23)
3.c X=CH2 refined with riding coordinates:
 O1(H1BC,H1BD), O1(H1AA,H1AB)
3.d Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C023(H02D,H02E,H02F), C02M(H02J,H02M,H02N)
;
_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 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.632
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2A Ag 0.37277(5) 0.53997(3) 0.17660(8) 0.0486(2) Uani 0.9 1 d . . P A 2
Ag3 Ag 0.48240(5) 0.62088(3) 0.28770(6) 0.0645(3) Uani 1 1 d . . . . .
Ag1A Ag 0.30726(8) 0.60156(5) 0.29162(8) 0.0658(4) Uani 0.7 1 d . . P A 2
Ti04 Ti 0.66293(8) 0.55717(5) 0.72954(8) 0.0274(3) Uani 1 1 d . . . . .
Ti05 Ti 0.76025(8) 0.48844(5) 0.60244(9) 0.0293(3) Uani 1 1 d . . . B 1
Ti06 Ti 0.35683(8) 0.59968(5) 0.52717(9) 0.0293(3) Uani 1 1 d . . . . .
Ti07 Ti 0.57837(8) 0.62277(5) 0.53698(9) 0.0298(3) Uani 1 1 d . . . . .
Ti08 Ti 0.45107(8) 0.53376(5) 0.72106(8) 0.0293(3) Uani 1 1 d . . . . .
Ti09 Ti 0.67374(8) 0.55693(5) 0.41526(9) 0.0306(3) Uani 1 1 d . . . . .
Ag4A Ag 0.45762(8) 0.53452(5) 0.40391(9) 0.0563(3) Uani 0.6 1 d . . P A 2
Cl2 Cl 0.0920(2) 0.69037(12) -0.1739(3) 0.0894(10) Uani 1 1 d . . . . .
O00E O 0.6054(3) 0.51331(18) 0.3480(3) 0.0304(11) Uani 1 1 d . . . . .
O00F O 0.3260(3) 0.55311(18) 0.4464(4) 0.0330(11) Uani 1 1 d . . . . .
O00G O 0.7061(3) 0.52187(18) 0.6623(3) 0.0325(11) Uani 1 1 d . . . . .
O00H O 0.3892(3) 0.57598(19) 0.6408(3) 0.0360(12) Uani 1 1 d . . . . .
O00I O 0.4993(3) 0.58411(19) 0.8189(4) 0.0368(12) Uani 1 1 d . . . . .
O00J O 0.5069(3) 0.49443(19) 0.8377(4) 0.0370(12) Uani 1 1 d . . . . .
O00K O 0.6337(3) 0.60439(18) 0.6551(3) 0.0324(11) Uani 1 1 d . . . . .
O00L O 0.5567(3) 0.52819(19) 0.7039(4) 0.0342(12) Uani 1 1 d . . . . .
O00M O 0.5961(3) 0.57873(19) 0.4648(4) 0.0366(12) Uani 1 1 d . . . . .
O00N O 0.4654(3) 0.61034(17) 0.5234(4) 0.0331(11) Uani 1 1 d . . . . .
O00O O 0.7269(3) 0.5184(2) 0.8452(4) 0.0392(13) Uani 1 1 d . . . . .
O00P O 0.8523(3) 0.4526(2) 0.5623(4) 0.0405(13) Uani 1 1 d . . . . .
O00Q O 0.7745(3) 0.3986(2) 0.4727(4) 0.0384(13) Uani 1 1 d . . . . .
O00R O 0.8143(4) 0.4471(2) 0.7179(4) 0.0400(13) Uani 1 1 d . . . . .
O00S O 0.7512(3) 0.52486(19) 0.5079(4) 0.0353(12) Uani 1 1 d . . . . .
O00T O 0.3012(4) 0.6420(2) 0.4147(4) 0.0411(13) Uani 1 1 d . . . . .
O00U O 0.7017(4) 0.6518(2) 0.5505(4) 0.0427(14) Uani 1 1 d . . . . .
O00V O 0.6227(4) 0.5988(2) 0.3026(4) 0.0424(14) Uani 1 1 d . . . . .
O00W O 0.6394(4) 0.5941(2) 0.8334(4) 0.0382(13) Uani 1 1 d . . . . .
O00X O 0.4847(4) 0.4543(2) 0.9467(4) 0.0471(15) Uani 1 1 d . . . . .
O00Y O 0.7599(4) 0.6104(2) 0.4694(4) 0.0440(14) Uani 1 1 d . . . . .
O00Z O 0.5346(4) 0.6624(3) 0.4205(4) 0.0553(18) Uani 1 1 d . . . . .
N010 N 0.7909(4) 0.5896(2) 0.8093(4) 0.0324(14) Uani 1 1 d . . . . .
N011 N 0.8858(4) 0.5185(2) 0.6931(5) 0.0359(15) Uani 1 1 d . . . . .
O012 O 0.8402(4) 0.5074(3) 0.9779(4) 0.061(2) Uani 1 1 d . . . . .
N013 N 0.3571(4) 0.5336(2) 0.7921(4) 0.0342(14) Uani 1 1 d . . . . .
N014 N 0.7652(4) 0.5545(2) 0.3380(5) 0.0377(15) Uani 1 1 d . . . . .
O015 O 0.6307(5) 0.6298(2) 0.1768(5) 0.0582(18) Uani 1 1 d . . . . .
N016 N 0.3540(4) 0.6659(2) 0.5852(5) 0.0409(16) Uani 1 1 d . . . . .
O017 O 0.9259(6) 0.4325(3) 0.8508(5) 0.079(3) Uani 1 1 d . U . . .
C018 C 0.4629(5) 0.4825(3) 0.8885(5) 0.0359(18) Uani 1 1 d . . . . .
C019 C 0.8350(5) 0.5726(3) 0.8912(5) 0.0344(17) Uani 1 1 d . . . . .
C01B C 0.3785(5) 0.5084(3) 0.8672(5) 0.0348(17) Uani 1 1 d . . . . .
C01C C 0.7989(5) 0.5292(3) 0.9087(5) 0.0380(19) Uani 1 1 d . . . . .
C01D C 0.5756(5) 0.5997(3) 0.8576(5) 0.0349(17) Uani 1 1 d . . . . .
C01E C 0.9265(5) 0.4992(3) 0.7738(6) 0.0396(19) Uani 1 1 d . . . . .
C01F C 0.7434(6) 0.5807(3) 0.2641(6) 0.0392(18) Uani 1 1 d . . . . .
C01G C 0.8154(5) 0.6288(3) 0.7880(6) 0.0403(19) Uani 1 1 d . . . . .
H01G H 0.782625 0.641472 0.729575 0.048 Uiso 1 1 calc R U . . .
C01H C 0.8418(5) 0.4214(3) 0.5076(6) 0.0378(18) Uani 1 1 d . . . . .
C01I C 0.2842(5) 0.5576(3) 0.7671(6) 0.042(2) Uani 1 1 d . . . . .
H01I H 0.269062 0.575256 0.713337 0.051 Uiso 1 1 calc R U . . .
C01J C 0.6590(6) 0.6057(3) 0.2424(6) 0.0413(19) Uani 1 1 d . . . . .
C01K C 0.3275(6) 0.5062(3) 0.9204(6) 0.047(2) Uani 1 1 d . . . . .
H01K H 0.343528 0.487543 0.972752 0.057 Uiso 1 1 calc R U . . .
C01L C 0.9081(5) 0.5925(4) 0.9558(6) 0.047(2) Uani 1 1 d . . . . .
H01L H 0.939548 0.578708 1.013326 0.056 Uiso 1 1 calc R U . . .
C01N C 0.2293(6) 0.5575(4) 0.8172(7) 0.052(2) Uani 1 1 d . . . . .
H01N H 0.177241 0.574742 0.797980 0.062 Uiso 1 1 calc R U . . .
C01O C 0.9160(5) 0.5573(3) 0.6777(6) 0.047(2) Uani 1 1 d . . . . .
H01O H 0.888046 0.570933 0.619278 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7625(6) 0.6421(3) 0.5213(7) 0.046(2) Uani 1 1 d . . . . .
C01Q C 0.8413(6) 0.5317(3) 0.3636(7) 0.047(2) Uani 1 1 d . . . . .
H01Q H 0.858510 0.513516 0.416806 0.056 Uiso 1 1 calc R U . . .
C01R C 0.8879(6) 0.4562(3) 0.7846(7) 0.053(2) Uani 1 1 d . . . . .
O01S O 0.2889(9) 0.7098(3) 0.3626(6) 0.105(4) Uani 1 1 d . U . . .
C01T C 0.3268(7) 0.6984(3) 0.5238(7) 0.054(2) Uani 1 1 d . . . . .
C01U C 0.9954(6) 0.5174(4) 0.8448(7) 0.052(2) Uani 1 1 d . . . . .
H01U H 1.022331 0.502773 0.902220 0.062 Uiso 1 1 calc R U . . .
C01V C 0.7961(7) 0.5844(3) 0.2110(8) 0.057(3) Uani 1 1 d . . . . .
H01V H 0.779261 0.602528 0.157788 0.068 Uiso 1 1 calc R U . . .
C01W C 0.8877(6) 0.6515(4) 0.8497(7) 0.053(2) Uani 1 1 d . . . . .
H01W H 0.904514 0.679049 0.833932 0.064 Uiso 1 1 calc R U . . .
C01X C 0.2522(7) 0.5318(4) 0.8960(7) 0.056(3) Uani 1 1 d . . . . .
H01X H 0.216918 0.531689 0.932632 0.068 Uiso 1 1 calc R U . . .
C01Y C 0.3770(7) 0.6751(4) 0.6746(7) 0.056(2) Uani 1 1 d . . . . .
H01Y H 0.398186 0.652418 0.718812 0.068 Uiso 1 1 calc R U . . .
C01Z C 0.8940(7) 0.5350(4) 0.3119(8) 0.058(3) Uani 1 1 d . . . . .
H01Z H 0.946680 0.518250 0.329099 0.070 Uiso 1 1 calc R U . . .
C020 C 0.9868(6) 0.5779(4) 0.7443(7) 0.054(3) Uani 1 1 d . . . . .
H020 H 1.008466 0.604882 0.731462 0.065 Uiso 1 1 calc R U . . .
C021 C 0.9216(6) 0.4096(3) 0.4819(8) 0.052(2) Uani 1 1 d . . . . .
H02A H 0.933218 0.433445 0.446035 0.078 Uiso 1 1 calc R U . . .
H02B H 0.908888 0.382854 0.444778 0.078 Uiso 1 1 calc R U . . .
H02C H 0.973586 0.405016 0.538486 0.078 Uiso 1 1 calc R U . . .
C022 C 1.0245(5) 0.5585(4) 0.8292(7) 0.055(3) Uani 1 1 d . . . . .
H022 H 1.070480 0.572892 0.877365 0.066 Uiso 1 1 calc R U . . .
C023 C 0.5900(7) 0.6279(4) 0.9404(7) 0.058(3) Uani 1 1 d . . . . .
H02D H 0.587900 0.609945 0.991638 0.087 Uiso 1 1 calc R U . . .
H02E H 0.543672 0.650175 0.925123 0.087 Uiso 1 1 calc R U . . .
H02F H 0.647723 0.642119 0.958770 0.087 Uiso 1 1 calc R U . . .
C024 C 0.3038(8) 0.6838(3) 0.4244(7) 0.062(3) Uani 1 1 d . . . . .
C025 C 0.9345(6) 0.6321(4) 0.9356(7) 0.058(3) Uani 1 1 d . . . . .
H025 H 0.984162 0.646426 0.979256 0.070 Uiso 1 1 calc R U . . .
O027 O 0.5062(9) 0.7277(4) 0.3565(9) 0.125(4) Uani 1 1 d . U . . .
C028 C 0.2176(7) 0.6547(4) -0.0289(10) 0.069(3) Uani 1 1 d . . . . .
H028 H 0.175885 0.654733 0.000344 0.082 Uiso 1 1 calc R U . . .
C029 C 0.3049(7) 0.6381(4) 0.0177(8) 0.061(3) Uani 1 1 d . . . . .
C02A C 0.8726(8) 0.5609(4) 0.2390(9) 0.063(3) Uani 1 1 d . . . . .
H02G H 0.910797 0.563237 0.205738 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3300(8) 0.6222(4) 0.1081(10) 0.069(3) Uani 1 1 d . . . . .
C1 C 0.3535(8) 0.6080(4) 0.1896(11) 0.073(4) Uani 1 1 d . . . . .
C02D C 0.3709(9) 0.7168(4) 0.7048(9) 0.071(3) Uani 1 1 d . . . . .
H02H H 0.386660 0.722486 0.769003 0.085 Uiso 1 1 calc R U . . .
C02E C 0.1965(9) 0.6700(4) -0.1148(10) 0.072(3) Uani 1 1 d . U . . .
C02G C 0.5253(8) 0.7032(4) 0.4233(9) 0.072(4) Uani 1 1 d . . . . .
C02H C 0.3650(9) 0.6377(5) -0.0243(10) 0.076(3) Uani 1 1 d . U . . .
H02I H 0.422584 0.626339 0.007173 0.091 Uiso 1 1 calc R U . . .
C02K C 0.3237(9) 0.7404(4) 0.5503(9) 0.077(3) Uani 1 1 d . U . . .
H02K H 0.308840 0.763107 0.505675 0.092 Uiso 1 1 calc R U . . .
C02L C 0.2592(8) 0.6710(5) -0.1580(10) 0.079(4) Uani 1 1 d . . . . .
H02L H 0.244393 0.683530 -0.217769 0.094 Uiso 1 1 calc R U . . .
C02M C 0.8441(9) 0.6702(5) 0.5525(11) 0.086(4) Uani 1 1 d . U . . .
H02J H 0.848448 0.685445 0.499071 0.129 Uiso 1 1 calc R U . . .
H02M H 0.896306 0.651759 0.580887 0.129 Uiso 1 1 calc R U . . .
H02N H 0.840679 0.691517 0.597888 0.129 Uiso 1 1 calc R U . . .
C02N C 0.3411(9) 0.6538(6) -0.1125(10) 0.092(5) Uani 1 1 d . . . . .
H02O H 0.382337 0.653039 -0.142467 0.111 Uiso 1 1 calc R U . . .
C02O C 0.3422(10) 0.7498(5) 0.6424(10) 0.086(4) Uani 1 1 d . U . . .
H02P H 0.335155 0.778498 0.661578 0.103 Uiso 1 1 calc R U . . .
C02P C 0.5745(8) 0.7435(3) 0.6974(6) 0.104(5) Uani 1 1 d G U . . .
H02Q H 0.585856 0.751760 0.759598 0.125 Uiso 1 1 calc R U . . .
C02I C 0.5827(6) 0.7002(2) 0.6758(4) 0.070(3) Uani 1 1 d G U . . .
H02R H 0.599769 0.678797 0.723315 0.084 Uiso 1 1 calc R U . . .
N01A N 0.5660(5) 0.68818(16) 0.5848(5) 0.053(2) Uani 1 1 d G . . . .
C02F C 0.5411(6) 0.7195(2) 0.5152(5) 0.080(4) Uani 1 1 d G . . . .
C02T C 0.5328(8) 0.7628(2) 0.5368(7) 0.113(5) Uani 1 1 d G U . . .
H02T H 0.515784 0.784248 0.489288 0.135 Uiso 1 1 calc R U . . .
C23 C 0.5495(9) 0.77486(19) 0.6279(8) 0.124(6) Uani 1 1 d G U . . .
H23 H 0.543863 0.804486 0.642583 0.149 Uiso 1 1 calc R U . . .
Ag4B Ag 0.39690(18) 0.56282(11) 0.34177(19) 0.0982(10) Uani 0.4 1 d . . P A 1
Ag1B Ag 0.2491(3) 0.62148(11) 0.2597(2) 0.0717(8) Uani 0.3 1 d . . P A 1
Ag2B Ag 0.3592(5) 0.5298(2) 0.1186(7) 0.0449(16) Uani 0.1 1 d . . P A 1
O1 O 0.2624(5) 0.6721(3) 0.2239(5) 0.068(2) Uani 1 1 d . . . . .
H1BC H 0.278073 0.681399 0.173798 0.102 Uiso 0.7 1 calc R U P A 2
H1BD H 0.228950 0.690728 0.247123 0.102 Uiso 0.7 1 calc R U P A 2
H1AA H 0.284925 0.694838 0.267796 0.102 Uiso 0.3 1 calc R U P A 1
H1AB H 0.247346 0.677800 0.159832 0.102 Uiso 0.3 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag3 Ag2A Ag4A 61.73(3) . . ?
Ag1A Ag2A Ag3 56.38(3) . . ?
Ag1A Ag2A Ag4A 60.05(4) . . ?
O00J Ag2A Ag3 94.69(15) 3_666 . ?
O00J Ag2A Ag1A 146.41(14) 3_666 . ?
O00J Ag2A Ag4A 92.66(13) 3_666 . ?
O00J Ag2A O00O 101.8(2) 3_666 3_666 ?
O00O Ag2A Ag3 153.20(15) 3_666 . ?
O00O Ag2A Ag1A 100.42(15) 3_666 . ?
O00O Ag2A Ag4A 96.24(13) 3_666 . ?
C1 Ag2A Ag3 41.9(4) . . ?
C1 Ag2A Ag1A 40.8(4) . . ?
C1 Ag2A Ag4A 88.0(4) . . ?
C1 Ag2A O00J 128.1(4) . 3_666 ?
C1 Ag2A O00O 129.7(4) . 3_666 ?
Ag2A Ag3 Ag4A 60.90(3) . . ?
Ag1A Ag3 Ag2A 59.84(3) . . ?
Ag1A Ag3 Ag4A 60.76(4) . . ?
O00V Ag3 Ag2A 99.36(17) . . ?
O00V Ag3 Ag1A 150.61(16) . . ?
O00V Ag3 Ag4A 91.61(15) . . ?
O00V Ag3 Ag4B 113.50(17) . . ?
O00Z Ag3 Ag2A 150.17(16) . . ?
O00Z Ag3 Ag1A 97.54(16) . . ?
O00Z Ag3 Ag4A 91.83(16) . . ?
O00Z Ag3 O00V 92.8(2) . . ?
O00Z Ag3 Ag4B 98.82(18) . . ?
C1 Ag3 Ag2A 41.9(3) . . ?
C1 Ag3 Ag1A 42.9(4) . . ?
C1 Ag3 Ag4A 87.4(4) . . ?
C1 Ag3 O00V 134.0(4) . . ?
C1 Ag3 O00Z 133.1(4) . . ?
C1 Ag3 Ag4B 66.2(5) . . ?
Ag2A Ag1A Ag4A 63.62(4) . . ?
Ag3 Ag1A Ag2A 63.78(3) . . ?
Ag3 Ag1A Ag4A 65.42(4) . . ?
O00R Ag1A Ag2A 92.29(15) 3_666 . ?
O00R Ag1A Ag3 153.56(15) 3_666 . ?
O00R Ag1A Ag4A 94.72(14) 3_666 . ?
O00T Ag1A Ag2A 161.39(14) . . ?
O00T Ag1A Ag3 104.45(16) . . ?
O00T Ag1A Ag4A 98.80(14) . . ?
O00T Ag1A O00R 95.4(2) . 3_666 ?
O00T Ag1A O1 77.3(2) . . ?
C1 Ag1A Ag2A 44.0(4) . . ?
C1 Ag1A Ag3 46.3(4) . . ?
C1 Ag1A Ag4A 93.3(4) . . ?
C1 Ag1A O00R 123.2(4) . 3_666 ?
C1 Ag1A O00T 138.4(4) . . ?
C1 Ag1A O1 73.0(4) . . ?
O1 Ag1A Ag2A 114.60(19) . . ?
O1 Ag1A Ag3 87.1(2) . . ?
O1 Ag1A Ag4A 150.6(2) . . ?
O1 Ag1A O00R 114.6(3) . 3_666 ?
O00G Ti04 O00L 97.0(2) . . ?
O00G Ti04 O00O 88.9(2) . . ?
O00G Ti04 O00W 166.8(2) . . ?
O00G Ti04 N010 95.9(2) . . ?
O00K Ti04 O00G 100.1(2) . . ?
O00K Ti04 O00L 104.1(2) . . ?
O00K Ti04 O00O 160.0(2) . . ?
O00K Ti04 O00W 88.9(2) . . ?
O00K Ti04 N010 88.2(2) . . ?
O00L Ti04 O00O 92.4(2) . . ?
O00L Ti04 O00W 90.0(2) . . ?
O00L Ti04 N010 160.3(2) . . ?
O00O Ti04 O00W 79.7(2) . . ?
O00O Ti04 N010 73.0(2) . . ?
O00W Ti04 N010 74.6(2) . . ?
O00F Ti05 O00P 92.1(2) 3_666 . ?
O00F Ti05 O00R 87.1(2) 3_666 . ?
O00F Ti05 N011 159.6(3) 3_666 . ?
O00F Ti05 Ag4B 41.25(18) 3_666 3_666 ?
O00G Ti05 O00F 99.1(2) . 3_666 ?
O00G Ti05 O00P 165.6(2) . . ?
O00G Ti05 O00R 91.8(2) . . ?
O00G Ti05 N011 87.1(2) . . ?
O00G Ti05 Ag4B 64.66(19) . 3_666 ?
O00P Ti05 N011 79.3(2) . . ?
O00P Ti05 Ag4B 121.28(19) . 3_666 ?
O00R Ti05 O00P 79.8(2) . . ?
O00R Ti05 N011 73.2(3) . . ?
O00R Ti05 Ag4B 67.62(17) . 3_666 ?
O00S Ti05 O00F 105.8(2) . 3_666 ?
O00S Ti05 O00G 99.2(3) . . ?
O00S Ti05 O00P 86.2(2) . . ?
O00S Ti05 O00R 161.3(2) . . ?
O00S Ti05 N011 92.2(3) . . ?
O00S Ti05 Ag4B 130.86(17) . 3_666 ?
N011 Ti05 Ag4B 129.83(19) . 3_666 ?
O00F Ti06 O00Q 90.0(2) . 3_666 ?
O00F Ti06 O00T 89.2(2) . . ?
O00F Ti06 N016 160.0(2) . . ?
O00H Ti06 O00F 105.2(3) . . ?
O00H Ti06 O00N 99.7(2) . . ?
O00H Ti06 O00Q 86.5(2) . 3_666 ?
O00H Ti06 O00T 161.6(3) . . ?
O00H Ti06 N016 90.7(3) . . ?
O00N Ti06 O00F 98.0(2) . . ?
O00N Ti06 O00Q 168.1(2) . 3_666 ?
O00N Ti06 O00T 89.3(2) . . ?
O00N Ti06 N016 90.9(3) . . ?
O00Q Ti06 N016 78.8(2) 3_666 . ?
O00T Ti06 O00Q 82.1(2) . 3_666 ?
O00T Ti06 N016 72.9(3) . . ?
O00K Ti07 O00M 105.0(2) . . ?
O00K Ti07 O00N 98.9(2) . . ?
O00K Ti07 O00U 86.2(2) . . ?
O00K Ti07 O00Z 161.5(3) . . ?
O00K Ti07 N01A 90.8(3) . . ?
O00M Ti07 O00U 90.6(2) . . ?
O00M Ti07 O00Z 88.8(3) . . ?
O00M Ti07 N01A 159.7(2) . . ?
O00N Ti07 O00M 99.0(2) . . ?
O00N Ti07 O00U 167.5(3) . . ?
O00N Ti07 O00Z 90.9(2) . . ?
O00N Ti07 N01A 90.8(3) . . ?
O00U Ti07 N01A 77.6(2) . . ?
O00Z Ti07 O00U 81.3(2) . . ?
O00Z Ti07 N01A 73.3(3) . . ?
O00E Ti08 O00I 167.0(2) 3_666 . ?
O00E Ti08 O00J 91.0(2) 3_666 . ?
O00E Ti08 O00L 97.8(2) 3_666 . ?
O00E Ti08 N013 90.0(2) 3_666 . ?
O00H Ti08 O00E 97.3(2) . 3_666 ?
O00H Ti08 O00I 86.4(2) . . ?
O00H Ti08 O00J 163.6(2) . . ?
O00H Ti08 O00L 106.0(2) . . ?
O00H Ti08 N013 91.9(2) . . ?
O00I Ti08 N013 77.3(2) . . ?
O00J Ti08 O00I 82.5(2) . . ?
O00J Ti08 N013 73.9(2) . . ?
O00L Ti08 O00I 93.1(2) . . ?
O00L Ti08 O00J 86.7(2) . . ?
O00L Ti08 N013 159.2(2) . . ?
O00E Ti09 O00M 98.0(2) . . ?
O00E Ti09 O00S 99.0(2) . . ?
O00E Ti09 O00V 90.1(2) . . ?
O00E Ti09 O00Y 168.2(2) . . ?
O00E Ti09 N014 93.2(2) . . ?
O00M Ti09 O00V 90.3(2) . . ?
O00M Ti09 O00Y 90.7(3) . . ?
O00M Ti09 N014 159.9(3) . . ?
O00S Ti09 O00M 104.5(2) . . ?
O00S Ti09 O00V 161.2(2) . . ?
O00S Ti09 O00Y 86.6(3) . . ?
O00S Ti09 N014 90.1(3) . . ?
O00V Ti09 O00Y 81.7(3) . . ?
O00V Ti09 N014 72.9(2) . . ?
O00Y Ti09 N014 76.3(2) . . ?
Ag2A Ag4A Ag3 57.37(3) . . ?
Ag1A Ag4A Ag2A 56.33(3) . . ?
Ag1A Ag4A Ag3 53.82(3) . . ?
O00F Ag4A Ag2A 102.11(12) . . ?
O00F Ag4A Ag3 104.44(13) . . ?
O00F Ag4A Ag1A 56.11(12) . . ?
O00L Ag4A Ag2A 54.67(13) 3_666 . ?
O00L Ag4A Ag3 104.37(13) 3_666 . ?
O00L Ag4A Ag1A 105.50(13) 3_666 . ?
O00L Ag4A O00F 118.01(18) 3_666 . ?
O00M Ag4A Ag2A 109.88(13) . . ?
O00M Ag4A Ag3 59.82(13) . . ?
O00M Ag4A Ag1A 105.20(14) . . ?
O00M Ag4A O00F 120.88(19) . . ?
O00M Ag4A O00L 121.09(18) . 3_666 ?
Ti09 O00E Ti08 172.7(3) . 3_666 ?
Ti05 O00F Ti06 142.2(3) 3_666 . ?
Ti05 O00F Ag4B 107.5(3) 3_666 . ?
Ti06 O00F Ag4A 108.0(2) . . ?
Ti06 O00F Ag4B 107.2(3) . . ?
Ti05 O00G Ti04 174.2(3) . . ?
Ti06 O00H Ti08 147.8(3) . . ?
C01D O00I Ti08 131.4(5) . . ?
Ti08 O00J Ag2A 107.0(2) . 3_666 ?
Ti08 O00J Ag2B 122.4(3) . 3_666 ?
C018 O00J Ag2A 127.6(5) . 3_666 ?
C018 O00J Ti08 122.0(5) . . ?
C018 O00J Ag2B 115.6(5) . 3_666 ?
Ag2B O00J Ag2A 22.9(3) 3_666 3_666 ?
Ti04 O00K Ti07 144.6(3) . . ?
Ti04 O00L Ag4A 111.1(2) . 3_666 ?
Ti08 O00L Ti04 140.5(3) . . ?
Ti08 O00L Ag4A 107.9(2) . 3_666 ?
Ti07 O00M Ag4A 107.6(2) . . ?
Ti09 O00M Ti07 144.1(3) . . ?
Ti09 O00M Ag4A 108.1(3) . . ?
Ti07 O00N Ti06 171.9(3) . . ?
Ti04 O00O Ag2A 102.2(2) . 3_666 ?
Ti04 O00O Ag2B 115.6(3) . 3_666 ?
C01C O00O Ag2A 134.6(5) . 3_666 ?
C01C O00O Ti04 123.1(5) . . ?
C01C O00O Ag2B 117.5(6) . 3_666 ?
Ag2B O00O Ag2A 22.4(3) 3_666 3_666 ?
C01H O00P Ti05 131.3(5) . . ?
C01H O00Q Ti06 135.0(6) . 3_666 ?
Ti05 O00R Ag1A 104.0(2) . 3_666 ?
Ti05 O00R Ag1B 125.3(3) . 3_666 ?
C01R O00R Ag1A 132.2(6) . 3_666 ?
C01R O00R Ti05 121.6(6) . . ?
C01R O00R Ag1B 113.0(6) . 3_666 ?
Ag1B O00R Ag1A 25.69(11) 3_666 3_666 ?
Ti05 O00S Ti09 143.5(3) . . ?
Ti06 O00T Ag1A 102.8(3) . . ?
Ti06 O00T Ag1B 125.2(3) . . ?
C024 O00T Ag1A 128.3(6) . . ?
C024 O00T Ti06 122.2(6) . . ?
C024 O00T Ag1B 111.9(6) . . ?
C3 O00U Ti07 134.3(6) . . ?
Ti09 O00V Ag3 109.7(2) . . ?
C01J O00V Ag3 125.4(5) . . ?
C01J O00V Ti09 124.1(5) . . ?
C01D O00W Ti04 135.5(5) . . ?
C3 O00Y Ti09 135.5(5) . . ?
Ti07 O00Z Ag3 110.6(3) . . ?
C02G O00Z Ag3 124.7(7) . . ?
C02G O00Z Ti07 123.8(8) . . ?
C019 N010 Ti04 115.2(5) . . ?
C019 N010 C01G 119.0(7) . . ?
C01G N010 Ti04 124.3(5) . . ?
C01E N011 Ti05 116.1(6) . . ?
C01E N011 C01O 118.5(8) . . ?
C01O N011 Ti05 124.7(6) . . ?
C01B N013 Ti08 115.8(5) . . ?
C01I N013 Ti08 124.6(5) . . ?
C01I N013 C01B 119.5(7) . . ?
C01F N014 Ti09 115.1(6) . . ?
C01F N014 C01Q 119.1(7) . . ?
C01Q N014 Ti09 125.6(6) . . ?
C01T N016 Ti06 116.2(6) . . ?
C01Y N016 Ti06 125.3(7) . . ?
C01Y N016 C01T 118.5(9) . . ?
O00J C018 C01B 112.4(7) . . ?
O00X C018 O00J 125.5(8) . . ?
O00X C018 C01B 122.1(8) . . ?
N010 C019 C01C 114.2(7) . . ?
N010 C019 C01L 122.9(8) . . ?
C01L C019 C01C 122.9(8) . . ?
N013 C01B C018 114.6(7) . . ?
N013 C01B C01K 122.3(8) . . ?
C01K C01B C018 123.1(8) . . ?
O00O C01C C019 113.5(7) . . ?
O012 C01C O00O 125.9(9) . . ?
O012 C01C C019 120.6(7) . . ?
O00I C01D C023 116.2(7) . . ?
O00W C01D O00I 126.3(7) . . ?
O00W C01D C023 117.4(7) . . ?
N011 C01E C01R 114.5(7) . . ?
N011 C01E C01U 123.9(9) . . ?
C01U C01E C01R 121.5(8) . . ?
N014 C01F C01J 115.4(7) . . ?
N014 C01F C01V 122.0(9) . . ?
C01V C01F C01J 122.6(8) . . ?
N010 C01G H01G 119.1 . . ?
N010 C01G C01W 121.8(8) . . ?
C01W C01G H01G 119.1 . . ?
O00P C01H C021 116.1(7) . . ?
O00Q C01H O00P 127.1(8) . . ?
O00Q C01H C021 116.8(8) . . ?
N013 C01I H01I 119.0 . . ?
N013 C01I C01N 122.0(8) . . ?
C01N C01I H01I 119.0 . . ?
O00V C01J C01F 112.4(7) . . ?
O015 C01J O00V 125.2(9) . . ?
O015 C01J C01F 122.4(8) . . ?
C01B C01K H01K 120.7 . . ?
C01B C01K C01X 118.7(9) . . ?
C01X C01K H01K 120.7 . . ?
C019 C01L H01L 120.4 . . ?
C025 C01L C019 119.1(9) . . ?
C025 C01L H01L 120.4 . . ?
C01I C01N H01N 120.7 . . ?
C01X C01N C01I 118.6(9) . . ?
C01X C01N H01N 120.7 . . ?
N011 C01O H01O 119.0 . . ?
N011 C01O C020 122.0(9) . . ?
C020 C01O H01O 119.0 . . ?
O00U C3 C02M 117.8(9) . . ?
O00Y C3 O00U 124.6(8) . . ?
O00Y C3 C02M 117.6(9) . . ?
N014 C01Q H01Q 120.2 . . ?
N014 C01Q C01Z 119.6(9) . . ?
C01Z C01Q H01Q 120.2 . . ?
O00R C01R C01E 113.9(8) . . ?
O017 C01R O00R 125.2(10) . . ?
O017 C01R C01E 120.9(9) . . ?
N016 C01T C024 113.5(8) . . ?
N016 C01T C02K 122.0(10) . . ?
C02K C01T C024 124.4(10) . . ?
C01E C01U H01U 121.4 . . ?
C01E C01U C022 117.2(9) . . ?
C022 C01U H01U 121.4 . . ?
C01F C01V H01V 121.4 . . ?
C02A C01V C01F 117.3(9) . . ?
C02A C01V H01V 121.4 . . ?
C01G C01W H01W 121.1 . . ?
C01G C01W C025 117.9(10) . . ?
C025 C01W H01W 121.1 . . ?
C01K C01X C01N 119.0(9) . . ?
C01K C01X H01X 120.5 . . ?
C01N C01X H01X 120.5 . . ?
N016 C01Y H01Y 119.1 . . ?
N016 C01Y C02D 121.8(11) . . ?
C02D C01Y H01Y 119.1 . . ?
C01Q C01Z H01Z 119.4 . . ?
C02A C01Z C01Q 121.3(10) . . ?
C02A C01Z H01Z 119.4 . . ?
C01O C020 H020 120.8 . . ?
C022 C020 C01O 118.3(11) . . ?
C022 C020 H020 120.8 . . ?
C01H C021 H02A 109.5 . . ?
C01H C021 H02B 109.5 . . ?
C01H C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01U C022 H022 120.0 . . ?
C020 C022 C01U 119.9(9) . . ?
C020 C022 H022 120.0 . . ?
C01D C023 H02D 109.5 . . ?
C01D C023 H02E 109.5 . . ?
C01D C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
O00T C024 C01T 113.4(8) . . ?
O01S C024 O00T 125.4(11) . . ?
O01S C024 C01T 121.3(10) . . ?
C01L C025 C01W 119.3(9) . . ?
C01L C025 H025 120.3 . . ?
C01W C025 H025 120.3 . . ?
C029 C028 H028 120.9 . . ?
C02E C028 H028 120.9 . . ?
C02E C028 C029 118.1(12) . . ?
C2 C029 C028 119.9(11) . . ?
C02H C029 C028 121.2(12) . . ?
C02H C029 C2 118.9(12) . . ?
C01V C02A H02G 119.6 . . ?
C01Z C02A C01V 120.7(9) . . ?
C01Z C02A H02G 119.6 . . ?
C1 C2 C029 179.3(13) . . ?
Ag3 C1 Ag2A 96.3(5) . . ?
Ag3 C1 Ag4B 65.4(4) . . ?
Ag3 C1 Ag1B 109.0(6) . . ?
Ag3 C1 Ag2B 106.8(5) . . ?
Ag1A C1 Ag2A 95.3(7) . . ?
Ag1A C1 Ag3 90.7(6) . . ?
C2 C1 Ag2A 104.1(9) . . ?
C2 C1 Ag3 120.6(10) . . ?
C2 C1 Ag1A 140.2(10) . . ?
C2 C1 Ag4B 168.1(10) . . ?
C2 C1 Ag1B 113.5(9) . . ?
C2 C1 Ag2B 86.5(8) . . ?
Ag4B C1 Ag2B 81.9(5) . . ?
Ag1B C1 Ag4B 71.0(4) . . ?
Ag1B C1 Ag2B 119.3(6) . . ?
C01Y C02D H02H 120.2 . . ?
C02O C02D C01Y 119.7(12) . . ?
C02O C02D H02H 120.2 . . ?
C028 C02E Cl2 119.9(10) . . ?
C028 C02E C02L 121.2(12) . . ?
C02L C02E Cl2 118.9(11) . . ?
O00Z C02G C02F 113.4(8) . . ?
O027 C02G O00Z 125.1(15) . . ?
O027 C02G C02F 121.5(13) . . ?
C029 C02H H02I 120.4 . . ?
C029 C02H C02N 119.2(13) . . ?
C02N C02H H02I 120.4 . . ?
C01T C02K H02K 120.2 . . ?
C01T C02K C02O 119.7(12) . . ?
C02O C02K H02K 120.2 . . ?
C02E C02L H02L 120.5 . . ?
C02N C02L C02E 119.1(13) . . ?
C02N C02L H02L 120.5 . . ?
C3 C02M H02J 109.5 . . ?
C3 C02M H02M 109.5 . . ?
C3 C02M H02N 109.5 . . ?
H02J C02M H02M 109.5 . . ?
H02J C02M H02N 109.5 . . ?
H02M C02M H02N 109.5 . . ?
C02H C02N H02O 119.4 . . ?
C02L C02N C02H 121.1(13) . . ?
C02L C02N H02O 119.4 . . ?
C02D C02O C02K 118.1(13) . . ?
C02D C02O H02P 121.0 . . ?
C02K C02O H02P 121.0 . . ?
C02I C02P H02Q 120.0 . . ?
C02I C02P C23 120.0 . . ?
C23 C02P H02Q 120.0 . . ?
C02P C02I H02R 120.0 . . ?
C02P C02I N01A 120.0 . . ?
N01A C02I H02R 120.0 . . ?
C02I N01A Ti07 125.8(4) . . ?
C02F N01A Ti07 114.2(4) . . ?
C02F N01A C02I 120.0 . . ?
N01A C02F C02G 115.1(6) . . ?
N01A C02F C02T 120.0 . . ?
C02T C02F C02G 124.9(6) . . ?
C02F C02T H02T 120.0 . . ?
C23 C02T C02F 120.0 . . ?
C23 C02T H02T 120.0 . . ?
C02P C23 H23 120.0 . . ?
C02T C23 C02P 120.0 . . ?
C02T C23 H23 120.0 . . ?
Ag3 Ag4B C1 48.4(3) . . ?
Ag3 Ag4B Ag1B 83.74(10) . . ?
O00F Ag4B Ag3 141.2(2) . . ?
O00F Ag4B C1 131.5(3) . . ?
O00F Ag4B Ag1B 80.78(17) . . ?
C1 Ag4B Ag1B 50.8(3) . . ?
O00R Ag1B Ag4B 74.24(17) 3_666 . ?
O00T Ag1B O00R 95.5(2) . 3_666 ?
O00T Ag1B C1 118.3(4) . . ?
O00T Ag1B Ag4B 77.68(18) . . ?
C1 Ag1B O00R 109.4(4) . 3_666 ?
C1 Ag1B Ag4B 58.1(4) . . ?
O1 Ag1B O00R 163.3(4) . 3_666 ?
O1 Ag1B O00T 92.9(3) . . ?
O1 Ag1B C1 78.9(5) . . ?
O1 Ag1B Ag4B 121.8(3) . . ?
O00J Ag2B O00O 110.3(4) 3_666 3_666 ?
O00J Ag2B C1 111.5(5) 3_666 . ?
O00O Ag2B C1 111.6(5) 3_666 . ?
Ag1A O1 H1BC 120.0 . . ?
Ag1A O1 H1BD 120.0 . . ?
Ag1B O1 H1AA 120.0 . . ?
Ag1B O1 H1AB 120.0 . . ?
H1BC O1 H1BD 120.0 . . ?
H1AA O1 H1AB 120.0 . . ?
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
Ag2A Ag3 3.1711(14) . ?
Ag2A Ag1A 3.0562(17) . ?
Ag2A Ag4A 3.2899(16) . ?
Ag2A O00J 2.313(5) 3_666 ?
Ag2A O00O 2.358(6) 3_666 ?
Ag2A C1 2.130(13) . ?
Ag3 Ag1A 2.9433(14) . ?
Ag3 Ag4A 3.3162(16) . ?
Ag3 O00V 2.317(6) . ?
Ag3 O00Z 2.305(8) . ?
Ag3 C1 2.129(13) . ?
Ag3 Ag4B 2.589(3) . ?
Ag1A Ag4A 3.182(2) . ?
Ag1A O00R 2.444(6) 3_666 ?
Ag1A O00T 2.315(6) . ?
Ag1A C1 2.005(15) . ?
Ag1A O1 2.400(8) . ?
Ti04 O00G 1.821(5) . ?
Ti04 O00K 1.805(5) . ?
Ti04 O00L 1.855(5) . ?
Ti04 O00O 2.085(5) . ?
Ti04 O00W 2.121(6) . ?
Ti04 N010 2.228(6) . ?
Ti05 O00F 1.842(6) 3_666 ?
Ti05 O00G 1.820(5) . ?
Ti05 O00P 2.134(6) . ?
Ti05 O00R 2.107(6) . ?
Ti05 O00S 1.809(5) . ?
Ti05 N011 2.212(7) . ?
Ti05 Ag4B 3.386(3) 3_666 ?
Ti06 O00F 1.845(6) . ?
Ti06 O00H 1.800(5) . ?
Ti06 O00N 1.825(5) . ?
Ti06 O00Q 2.145(5) 3_666 ?
Ti06 O00T 2.095(5) . ?
Ti06 N016 2.230(8) . ?
Ti07 O00K 1.811(5) . ?
Ti07 O00M 1.848(6) . ?
Ti07 O00N 1.818(5) . ?
Ti07 O00U 2.140(6) . ?
Ti07 O00Z 2.077(6) . ?
Ti07 N01A 2.175(5) . ?
Ti08 O00E 1.832(6) 3_666 ?
Ti08 O00H 1.823(5) . ?
Ti08 O00I 2.106(6) . ?
Ti08 O00J 2.086(5) . ?
Ti08 O00L 1.849(5) . ?
Ti08 N013 2.200(7) . ?
Ti09 O00E 1.807(5) . ?
Ti09 O00M 1.837(5) . ?
Ti09 O00S 1.814(5) . ?
Ti09 O00V 2.081(6) . ?
Ti09 O00Y 2.121(6) . ?
Ti09 N014 2.239(7) . ?
Ag4A O00F 2.537(5) . ?
Ag4A O00L 2.506(6) 3_666 ?
Ag4A O00M 2.501(6) . ?
Cl2 C02E 1.727(14) . ?
O00F Ag4B 2.341(6) . ?
O00I C01D 1.261(10) . ?
O00J C018 1.303(10) . ?
O00J Ag2B 2.168(9) 3_666 ?
O00O C01C 1.267(10) . ?
O00O Ag2B 2.252(9) 3_666 ?
O00P C01H 1.252(11) . ?
O00Q C01H 1.244(10) . ?
O00R C01R 1.293(11) . ?
O00R Ag1B 2.426(7) 3_666 ?
O00T C024 1.291(12) . ?
O00T Ag1B 2.328(6) . ?
O00U C3 1.271(11) . ?
O00V C01J 1.299(10) . ?
O00W C01D 1.245(10) . ?
O00X C018 1.207(10) . ?
O00Y C3 1.256(12) . ?
O00Z C02G 1.262(15) . ?
N010 C019 1.318(10) . ?
N010 C01G 1.348(11) . ?
N011 C01E 1.322(11) . ?
N011 C01O 1.344(13) . ?
O012 C01C 1.235(10) . ?
N013 C01B 1.336(10) . ?
N013 C01I 1.328(11) . ?
N014 C01F 1.338(11) . ?
N014 C01Q 1.351(12) . ?
O015 C01J 1.206(11) . ?
N016 C01T 1.338(12) . ?
N016 C01Y 1.330(12) . ?
O017 C01R 1.224(12) . ?
C018 C01B 1.516(12) . ?
C019 C01C 1.519(12) . ?
C019 C01L 1.384(12) . ?
C01B C01K 1.376(12) . ?
C01D C023 1.497(12) . ?
C01E C01R 1.499(15) . ?
C01E C01U 1.369(13) . ?
C01F C01J 1.502(13) . ?
C01F C01V 1.400(13) . ?
C01G H01G 0.9500 . ?
C01G C01W 1.399(13) . ?
C01H C021 1.542(11) . ?
C01I H01I 0.9500 . ?
C01I C01N 1.388(12) . ?
C01K H01K 0.9500 . ?
C01K C01X 1.387(14) . ?
C01L H01L 0.9500 . ?
C01L C025 1.366(16) . ?
C01N H01N 0.9500 . ?
C01N C01X 1.388(15) . ?
C01O H01O 0.9500 . ?
C01O C020 1.387(13) . ?
C3 C02M 1.507(15) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.383(13) . ?
O01S C024 1.203(13) . ?
C01T C024 1.519(15) . ?
C01T C02K 1.358(16) . ?
C01U H01U 0.9500 . ?
C01U C022 1.400(16) . ?
C01V H01V 0.9500 . ?
C01V C02A 1.366(16) . ?
C01W H01W 0.9500 . ?
C01W C025 1.401(15) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02D 1.379(16) . ?
C01Z H01Z 0.9500 . ?
C01Z C02A 1.322(16) . ?
C020 H020 0.9500 . ?
C020 C022 1.369(16) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H022 0.9500 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C025 H025 0.9500 . ?
O027 C02G 1.226(13) . ?
C028 H028 0.9500 . ?
C028 C029 1.431(16) . ?
C028 C02E 1.335(19) . ?
C029 C2 1.399(19) . ?
C029 C02H 1.366(17) . ?
C02A H02G 0.9500 . ?
C2 C1 1.26(2) . ?
C1 Ag4B 2.604(17) . ?
C1 Ag1B 2.377(13) . ?
C1 Ag2B 2.655(14) . ?
C02D H02H 0.9500 . ?
C02D C02O 1.360(19) . ?
C02E C02L 1.419(19) . ?
C02G C02F 1.446(16) . ?
C02H H02I 0.9500 . ?
C02H C02N 1.37(2) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.382(19) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.366(19) . ?
C02M H02J 0.9800 . ?
C02M H02M 0.9800 . ?
C02M H02N 0.9800 . ?
C02N H02O 0.9500 . ?
C02O H02P 0.9500 . ?
C02P H02Q 0.9500 . ?
C02P C02I 1.3900 . ?
C02P C23 1.3900 . ?
C02I H02R 0.9500 . ?
C02I N01A 1.3900 . ?
N01A C02F 1.3900 . ?
C02F C02T 1.3900 . ?
C02T H02T 0.9500 . ?
C02T C23 1.3900 . ?
C23 H23 0.9500 . ?
Ag4B Ag1B 2.900(5) . ?
Ag1B O1 1.691(9) . ?
O1 H1BC 0.9500 . ?
O1 H1BD 0.9500 . ?
O1 H1AA 0.9500 . ?
O1 H1AB 0.9500 . ?
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
Ag2A O00J C018 O00X 10.3(11) 3_666 . . . ?
Ag2A O00J C018 C01B -169.7(5) 3_666 . . . ?
Ag2A O00O C01C O012 6.1(14) 3_666 . . . ?
Ag2A O00O C01C C019 -176.3(5) 3_666 . . . ?
Ag3 O00V C01J O015 11.4(13) . . . . ?
Ag3 O00V C01J C01F -169.9(5) . . . . ?
Ag3 O00Z C02G O027 -17.6(17) . . . . ?
Ag3 O00Z C02G C02F 163.4(6) . . . . ?
Ag1A O00R C01R O017 24.2(16) 3_666 . . . ?
Ag1A O00R C01R C01E -157.4(6) 3_666 . . . ?
Ag1A O00T C024 O01S 18.8(19) . . . . ?
Ag1A O00T C024 C01T -162.0(6) . . . . ?
Ti04 O00O C01C O012 -178.9(7) . . . . ?
Ti04 O00O C01C C019 -1.3(10) . . . . ?
Ti04 O00W C01D O00I -3.3(14) . . . . ?
Ti04 O00W C01D C023 177.0(7) . . . . ?
Ti04 N010 C019 C01C 10.7(8) . . . . ?
Ti04 N010 C019 C01L -169.5(7) . . . . ?
Ti04 N010 C01G C01W 167.2(7) . . . . ?
Ti05 O00P C01H O00Q -12.3(13) . . . . ?
Ti05 O00P C01H C021 168.6(6) . . . . ?
Ti05 O00R C01R O017 -175.2(9) . . . . ?
Ti05 O00R C01R C01E 3.2(11) . . . . ?
Ti05 N011 C01E C01R 8.9(9) . . . . ?
Ti05 N011 C01E C01U -167.7(7) . . . . ?
Ti05 N011 C01O C020 168.5(6) . . . . ?
Ti06 O00Q C01H O00P 5.9(14) 3_666 . . . ?
Ti06 O00Q C01H C021 -175.1(6) 3_666 . . . ?
Ti06 O00T C024 O01S 164.9(12) . . . . ?
Ti06 O00T C024 C01T -15.9(13) . . . . ?
Ti06 N016 C01T C024 -0.9(11) . . . . ?
Ti06 N016 C01T C02K -178.7(10) . . . . ?
Ti06 N016 C01Y C02D -178.0(9) . . . . ?
Ti07 O00U C3 O00Y 3.2(15) . . . . ?
Ti07 O00U C3 C02M -175.7(9) . . . . ?
Ti07 O00Z C02G O027 174.1(11) . . . . ?
Ti07 O00Z C02G C02F -4.9(13) . . . . ?
Ti07 N01A C02F C02G 1.6(8) . . . . ?
Ti07 N01A C02F C02T -178.5(5) . . . . ?
Ti08 O00I C01D O00W 14.8(13) . . . . ?
Ti08 O00I C01D C023 -165.6(7) . . . . ?
Ti08 O00J C018 O00X 166.6(6) . . . . ?
Ti08 O00J C018 C01B -13.4(9) . . . . ?
Ti08 N013 C01B C018 -2.4(9) . . . . ?
Ti08 N013 C01B C01K 177.8(7) . . . . ?
Ti08 N013 C01I C01N -177.1(7) . . . . ?
Ti09 O00V C01J O015 -179.9(7) . . . . ?
Ti09 O00V C01J C01F -1.1(10) . . . . ?
Ti09 O00Y C3 O00U -6.6(15) . . . . ?
Ti09 O00Y C3 C02M 172.3(9) . . . . ?
Ti09 N014 C01F C01J -2.9(9) . . . . ?
Ti09 N014 C01F C01V 177.0(8) . . . . ?
Ti09 N014 C01Q C01Z -176.5(7) . . . . ?
Cl2 C02E C02L C02N -178.2(12) . . . . ?
O00E Ti08 O00H Ti06 -59.7(7) 3_666 . . . ?
O00E Ti08 O00L Ti04 173.8(5) 3_666 . . . ?
O00E Ti08 O00L Ag4A 3.0(3) 3_666 . . 3_666 ?
O00E Ti09 O00M Ti07 -175.4(5) . . . . ?
O00E Ti09 O00M Ag4A -0.7(3) . . . . ?
O00E Ti09 O00S Ti05 -63.1(6) . . . . ?
O00F Ti05 O00S Ti09 49.4(6) 3_666 . . . ?
O00F Ti06 O00H Ti08 44.9(7) . . . . ?
O00G Ti04 O00K Ti07 47.2(6) . . . . ?
O00G Ti04 O00L Ti08 -172.6(5) . . . . ?
O00G Ti04 O00L Ag4A -1.9(3) . . . 3_666 ?
O00G Ti05 O00S Ti09 -52.9(6) . . . . ?
O00H Ti06 O00F Ti05 72.2(5) . . . 3_666 ?
O00H Ti06 O00F Ag4A -97.3(3) . . . . ?
O00H Ti06 O00F Ag4B -132.0(2) . . . . ?
O00H Ti08 O00L Ti04 73.8(5) . . . . ?
O00H Ti08 O00L Ag4A -97.0(3) . . . 3_666 ?
O00I Ti08 O00H Ti06 132.8(7) . . . . ?
O00I Ti08 O00L Ti04 -13.3(5) . . . . ?
O00I Ti08 O00L Ag4A 175.8(2) . . . 3_666 ?
O00J Ti08 O00H Ti06 -179.5(6) . . . . ?
O00J Ti08 O00L Ti04 -95.7(5) . . . . ?
O00J Ti08 O00L Ag4A 93.5(3) . . . 3_666 ?
O00J C018 C01B N013 9.7(10) . . . . ?
O00J C018 C01B C01K -170.5(8) . . . . ?
O00K Ti04 O00L Ti08 -70.3(5) . . . . ?
O00K Ti04 O00L Ag4A 100.4(3) . . . 3_666 ?
O00K Ti07 O00M Ti09 -84.1(6) . . . . ?
O00K Ti07 O00M Ag4A 101.1(3) . . . . ?
O00L Ti04 O00K Ti07 -52.7(6) . . . . ?
O00L Ti08 O00H Ti06 40.6(7) . . . . ?
O00M Ti07 O00K Ti04 -32.8(6) . . . . ?
O00M Ti09 O00S Ti05 37.6(6) . . . . ?
O00N Ti06 O00F Ti05 174.6(5) . . . 3_666 ?
O00N Ti06 O00F Ag4A 5.2(3) . . . . ?
O00N Ti06 O00F Ag4B -29.5(3) . . . . ?
O00N Ti06 O00H Ti08 -56.2(7) . . . . ?
O00N Ti07 O00K Ti04 69.1(6) . . . . ?
O00N Ti07 O00M Ti09 174.1(5) . . . . ?
O00N Ti07 O00M Ag4A -0.7(3) . . . . ?
O00O Ti04 O00K Ti07 162.8(5) . . . . ?
O00O Ti04 O00L Ti08 98.2(5) . . . . ?
O00O Ti04 O00L Ag4A -91.1(3) . . . 3_666 ?
O00P Ti05 O00S Ti09 140.6(6) . . . . ?
O00Q Ti06 O00F Ti05 -14.2(5) 3_666 . . 3_666 ?
O00Q Ti06 O00F Ag4A 176.4(2) 3_666 . . . ?
O00Q Ti06 O00F Ag4B 141.7(2) 3_666 . . . ?
O00Q Ti06 O00H Ti08 133.9(7) 3_666 . . . ?
O00R Ti05 O00S Ti09 -178.2(5) . . . . ?
O00S Ti09 O00M Ti07 83.1(6) . . . . ?
O00S Ti09 O00M Ag4A -102.2(3) . . . . ?
O00T Ti06 O00F Ti05 -96.2(5) . . . 3_666 ?
O00T Ti06 O00F Ag4A 94.3(2) . . . . ?
O00T Ti06 O00F Ag4B 59.6(2) . . . . ?
O00T Ti06 O00H Ti08 -174.5(6) . . . . ?
O00U Ti07 O00K Ti04 -122.4(6) . . . . ?
O00U Ti07 O00M Ti09 2.1(6) . . . . ?
O00U Ti07 O00M Ag4A -172.7(2) . . . . ?
O00V Ti09 O00M Ti07 -85.3(6) . . . . ?
O00V Ti09 O00M Ag4A 89.4(3) . . . . ?
O00V Ti09 O00S Ti05 178.8(6) . . . . ?
O00W Ti04 O00K Ti07 -142.5(6) . . . . ?
O00W Ti04 O00L Ti08 18.6(5) . . . . ?
O00W Ti04 O00L Ag4A -170.8(3) . . . 3_666 ?
O00X C018 C01B N013 -170.3(8) . . . . ?
O00X C018 C01B C01K 9.5(13) . . . . ?
O00Y Ti09 O00M Ti07 -3.6(6) . . . . ?
O00Y Ti09 O00M Ag4A 171.2(3) . . . . ?
O00Y Ti09 O00S Ti05 127.4(6) . . . . ?
O00Z Ti07 O00K Ti04 -169.6(6) . . . . ?
O00Z Ti07 O00M Ti09 83.3(6) . . . . ?
O00Z Ti07 O00M Ag4A -91.4(3) . . . . ?
O00Z C02G C02F N01A 1.8(13) . . . . ?
O00Z C02G C02F C02T -178.1(7) . . . . ?
N010 Ti04 O00K Ti07 142.9(6) . . . . ?
N010 Ti04 O00L Ti08 57.0(10) . . . . ?
N010 Ti04 O00L Ag4A -132.4(7) . . . 3_666 ?
N010 C019 C01C O00O -6.6(10) . . . . ?
N010 C019 C01C O012 171.1(8) . . . . ?
N010 C019 C01L C025 2.2(14) . . . . ?
N010 C01G C01W C025 -0.3(14) . . . . ?
N011 Ti05 O00S Ti09 -140.3(6) . . . . ?
N011 C01E C01R O00R -8.0(12) . . . . ?
N011 C01E C01R O017 170.4(10) . . . . ?
N011 C01E C01U C022 -1.1(13) . . . . ?
N011 C01O C020 C022 -2.1(13) . . . . ?
N013 Ti08 O00H Ti06 -150.0(7) . . . . ?
N013 Ti08 O00L Ti04 -74.9(10) . . . . ?
N013 Ti08 O00L Ag4A 114.3(7) . . . 3_666 ?
N013 C01B C01K C01X -1.4(14) . . . . ?
N013 C01I C01N C01X 0.4(16) . . . . ?
N014 Ti09 O00M Ti07 -52.3(10) . . . . ?
N014 Ti09 O00M Ag4A 122.4(7) . . . . ?
N014 Ti09 O00S Ti05 -156.3(6) . . . . ?
N014 C01F C01J O00V 2.7(11) . . . . ?
N014 C01F C01J O015 -178.5(9) . . . . ?
N014 C01F C01V C02A -1.7(15) . . . . ?
N014 C01Q C01Z C02A 1.8(17) . . . . ?
N016 Ti06 O00F Ti05 -69.7(10) . . . 3_666 ?
N016 Ti06 O00F Ag4A 120.9(7) . . . . ?
N016 Ti06 O00F Ag4B 86.2(8) . . . . ?
N016 Ti06 O00H Ti08 -147.3(7) . . . . ?
N016 C01T C024 O00T 10.2(14) . . . . ?
N016 C01T C024 O01S -170.7(13) . . . . ?
N016 C01T C02K C02O -5(2) . . . . ?
N016 C01Y C02D C02O -1.2(19) . . . . ?
C018 C01B C01K C01X 178.9(9) . . . . ?
C019 N010 C01G C01W 1.7(12) . . . . ?
C019 C01L C025 C01W -0.7(15) . . . . ?
C01B N013 C01I C01N 0.5(14) . . . . ?
C01B C01K C01X C01N 2.2(15) . . . . ?
C01C C019 C01L C025 -177.9(9) . . . . ?
C01E N011 C01O C020 -1.6(12) . . . . ?
C01E C01U C022 C020 -2.7(13) . . . . ?
C01F N014 C01Q C01Z -1.6(13) . . . . ?
C01F C01V C02A C01Z 1.7(18) . . . . ?
C01G N010 C019 C01C 177.5(7) . . . . ?
C01G N010 C019 C01L -2.7(12) . . . . ?
C01G C01W C025 C01L -0.2(15) . . . . ?
C01I N013 C01B C018 179.8(7) . . . . ?
C01I N013 C01B C01K 0.0(13) . . . . ?
C01I C01N C01X C01K -1.7(16) . . . . ?
C01J C01F C01V C02A 178.3(10) . . . . ?
C01L C019 C01C O00O 173.6(8) . . . . ?
C01L C019 C01C O012 -8.7(13) . . . . ?
C01O N011 C01E C01R 179.8(7) . . . . ?
C01O N011 C01E C01U 3.3(12) . . . . ?
C01O C020 C022 C01U 4.2(13) . . . . ?
C01Q N014 C01F C01J -178.3(8) . . . . ?
C01Q N014 C01F C01V 1.6(13) . . . . ?
C01Q C01Z C02A C01V -1.9(19) . . . . ?
C01R C01E C01U C022 -177.5(8) . . . . ?
C01T N016 C01Y C02D 2.0(15) . . . . ?
C01T C02K C02O C02D 6(2) . . . . ?
C01U C01E C01R O00R 168.6(8) . . . . ?
C01U C01E C01R O017 -12.9(15) . . . . ?
C01V C01F C01J O00V -177.3(9) . . . . ?
C01V C01F C01J O015 1.6(14) . . . . ?
C01Y N016 C01T C024 179.1(9) . . . . ?
C01Y N016 C01T C02K 1.3(16) . . . . ?
C01Y C02D C02O C02K -3(2) . . . . ?
C024 C01T C02K C02O 177.1(13) . . . . ?
O027 C02G C02F N01A -177.2(11) . . . . ?
O027 C02G C02F C02T 2.9(16) . . . . ?
C028 C029 C02H C02N 0.6(19) . . . . ?
C028 C02E C02L C02N 4(2) . . . . ?
C029 C028 C02E Cl2 -180.0(8) . . . . ?
C029 C028 C02E C02L -1.7(18) . . . . ?
C029 C02H C02N C02L 1(2) . . . . ?
C2 C029 C02H C02N -179.1(13) . . . . ?
C02E C028 C029 C2 179.3(11) . . . . ?
C02E C028 C029 C02H -0.4(17) . . . . ?
C02E C02L C02N C02H -3(2) . . . . ?
C02G C02F C02T C23 179.9(10) . . . . ?
C02K C01T C024 O00T -172.1(12) . . . . ?
C02K C01T C024 O01S 7(2) . . . . ?
C02P C02I N01A Ti07 178.3(6) . . . . ?
C02P C02I N01A C02F 0.0 . . . . ?
C02I C02P C23 C02T 0.0 . . . . ?
C02I N01A C02F C02G -179.9(9) . . . . ?
C02I N01A C02F C02T 0.0 . . . . ?
N01A Ti07 O00K Ti04 160.1(6) . . . . ?
N01A Ti07 O00M Ti09 55.9(10) . . . . ?
N01A Ti07 O00M Ag4A -118.9(7) . . . . ?
N01A C02F C02T C23 0.0 . . . . ?
C02F C02T C23 C02P 0.0 . . . . ?
C23 C02P C02I N01A 0.0 . . . . ?
Ag4B Ti05 O00S Ti09 11.5(7) 3_666 . . . ?
Ag1B O00R C01R O017 3.7(14) 3_666 . . . ?
Ag1B O00R C01R C01E -177.9(6) 3_666 . . . ?
Ag1B O00T C024 O01S -6.2(17) . . . . ?
Ag1B O00T C024 C01T 173.0(7) . . . . ?
Ag2B O00J C018 O00X -12.8(11) 3_666 . . . ?
Ag2B O00J C018 C01B 167.2(5) 3_666 . . . ?
Ag2B O00O C01C O012 24.2(12) 3_666 . . . ?
Ag2B O00O C01C C019 -158.3(5) 3_666 . . . ?
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 0.073 0.250 -0.474 744.7 176.2 ?
2 -0.073 0.750 -0.482 744.7 167.0 ?
