#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:17:30 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133387.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_7133387
loop_
_publ_author_name
'Yuan, Yuan'
'Zhang, Dong-Hui'
'Li, Qiao-Hong'
'Chen, Shu-Mei'
'He, Yan-Ping'
'Zhang, Jian'
_publ_section_title
;
 Combining Ti₄(embonate)₆ anionic cages and
 π-conjugated coordination cations for highly effective optical
 limiting.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8748
_journal_page_last               8751
_journal_paper_doi               10.1039/d4cc02938k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C294 H224 Ag8 N8 O36 P8 Ti4'
_chemical_formula_sum            'C294 H224 Ag8 N8 O36 P8 Ti4'
_chemical_formula_weight         5747.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.6145(4)
_cell_length_b                   22.6414(2)
_cell_length_c                   47.7519(7)
_cell_measurement_reflns_used    91548
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      55.6710
_cell_measurement_theta_min      1.8120
_cell_volume                     36146.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00 140.76   0.38    0.23    --   67.52  49.00  -2.00  252
  2  ω     79.00 137.90   0.38    0.23    --   67.52 125.00-150.00  155
  3  ω     39.00  98.28   0.38    0.23    --   67.52  77.00 -90.00  156
  4  ω   -144.00 -42.16   0.38    0.23    --  -69.71 -77.00 150.00  268
  5  ω   -144.00 -42.16   0.38    0.23    --  -69.71 -77.00  90.00  268
  6  ω   -144.00 -42.16   0.38    0.23    --  -69.71 -77.00  90.00  268
  7  ω    -76.00  19.76   0.38    0.06    --   -1.09 -49.00-150.00  252
  8  ω   -144.00 -48.24   0.38    0.23    --  -69.71 -49.00-150.00  252
  9  ω   -143.00 -89.04   0.38    0.23    --  -69.71 -99.00-180.00  142
 10  ω   -141.00 -80.20   0.38    0.23    --  -69.71-125.00 -30.00  160
 11  ω   -141.00 -80.20   0.38    0.23    --  -69.71-125.00   0.00  160
 12  ω    -71.00   6.90   0.38    0.23    --  -69.71  38.00 -90.00  205
 13  ω    -82.00   3.88   0.38    0.23    --  -69.71  49.00  -2.00  226
 14  ω   -111.00 -21.32   0.38    0.23    --  -69.71 125.00 -30.00  236
 15  ω   -111.00 -21.32   0.38    0.23    --  -69.71 125.00  90.00  236
 16  ω    -23.00  72.76   0.38    0.06    --   -1.09  49.00  -2.00  252
 17  ω     -8.00  35.70   0.38    0.06    --   -1.09 -99.00-180.00  115
 18  ω     -8.00  35.70   0.38    0.06    --   -1.09 -99.00-150.00  115
 19  ω     -8.00  35.70   0.38    0.06    --   -1.09 -99.00-120.00  115
 20  ω     -8.00  35.70   0.38    0.06    --   -1.09 -99.00 -90.00  115
 21  ω     -8.00  35.70   0.38    0.06    --   -1.09 -99.00   0.00  115
 22  ω     20.00 109.68   0.38    0.23    --   67.52-125.00 -30.00  236
 23  ω     20.00 109.68   0.38    0.23    --   67.52-125.00 -30.00  236
 24  ω     20.00 109.68   0.38    0.23    --   67.52-125.00  90.00  236
 25  ω     -7.00  95.98   0.38    0.23    --   67.52 -77.00-150.00  271
 26  ω     -6.00 104.96   0.38    0.23    --   67.52 -99.00-180.00  292
 27  ω     -7.00  80.78   0.38    0.23    --   67.52 -49.00-150.00  231
;
_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      0.0082273000
_diffrn_orient_matrix_UB_12      0.0154122000
_diffrn_orient_matrix_UB_13      -0.0243425000
_diffrn_orient_matrix_UB_21      -0.0268057000
_diffrn_orient_matrix_UB_22      0.0438925000
_diffrn_orient_matrix_UB_23      -0.0052238000
_diffrn_orient_matrix_UB_31      0.0286101000
_diffrn_orient_matrix_UB_32      0.0365137000
_diffrn_orient_matrix_UB_33      0.0165164000
_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  0.1501
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            281738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.362
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             11664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.438
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         35521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.1090
_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)+(0.1672P)²+372.0801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26485
_reflns_number_total             35521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02938k2.cif
_cod_data_source_block           PTC-381
_cod_depositor_comments
'Adding full bibliography for 7133385--7133387.cif.'
_cod_original_cell_volume        36146.2(9)
_cod_database_code               7133387
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ti Ag C H O N P'
_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   0.734
_shelx_estimated_absorpt_t_min   0.438
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 Ag1-O1
 2.45 with sigma of 0.02
3. Others
 Fixed Sof: H89a(0.5) H89b(0.5) H43a(0.5) H43b(0.5)
4.a Ternary CH refined with riding coordinates:
 C87(H87), C99(H99), C80(H80), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4a,H4b), N3(H3a,H3b), C19(H19a,H19b), C37(H37a,H37b),
 C89(H89a,H89b), C122(H12a,H12b), C43(H43a,H43b), C101(H10a,H10b)
4.c Aromatic/amide H refined with riding coordinates:
 C67(H67), C29(H29), C68(H68), C116(H116), C20(H20), C118(H118), C60(H60),
 C75(H75), C15(H15), C11(H11), C13(H13), C81(H81), C84(H84), C5(H5), C93(H93),
 C96(H96), C55(H55), C102(H102), C105(H105), C108(H108), C2(H2), C111(H111),
 C131(H131), C8(H8), C98(H98), C16(H16), C132(H132), C57(H57), C30(H30),
 C133(H133), C21(H21), C47(H47), C42(H42), C134(H134), C31(H31), C54(H54),
 C135(H135), C61(H61), C18(H18), C136(H136), C44(H44), C59(H59), C25(H25),
 C137(H137), C76(H76), C24(H24), C82(H82), C138(H138), C17(H17), C94(H94),
 C139(H139), C100(H100), C104(H104), C106(H106), C140(H140), C4(H4), C40(H40),
 C14(H14), C141(H141), C34(H34), C26(H26), C46(H46), C142(H142), C58(H58),
 C33(H33), C32(H32), C143(H143), C51(H51), C107(H107), C144(H144), C97(H97),
 C62(H62), C109(H109), C145(H145), C27(H27), C83(H83), C119(H119), C146(H146),
 C56(H56), C9(H9), C91(H91), C147(H147), C12(H12), C110(H110), C65(H65),
 C148(H148), C103(H103), C64(H64), C79(H79), C149(H149)
4.d Fitted hexagon refined as free rotating group:
 C33(C32,C143,C51,C107,C85)
4.e X=CH2 refined with riding coordinates:
 N5(H5a,H5b)
;
_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 8.898
_oxdiff_exptl_absorpt_empirical_full_min 0.333
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Ag1 Ag 0.10836(2) 0.47365(3) 0.56228(2) 0.04639(16) Uani 1 1 d D . . . .
Ag4 Ag 0.16447(2) 0.44545(3) 0.62645(2) 0.04799(16) Uani 1 1 d . . . . .
Ag2 Ag 0.45176(2) 0.94446(2) 0.64458(2) 0.04989(17) Uani 1 1 d . . . . .
Ag3 Ag 0.45805(2) 1.05296(3) 0.60680(2) 0.04986(17) Uani 1 1 d . . . . .
Ti1 Ti 0.17051(3) 0.60562(5) 0.55205(3) 0.0334(3) Uani 1 1 d . . . . .
Ti2 Ti 0.35295(4) 0.89044(5) 0.58575(3) 0.0366(3) Uani 1 1 d . . . . .
P2 P 0.10533(6) 0.37034(9) 0.55482(4) 0.0410(4) Uani 1 1 d . . . . .
P4 P 0.14967(6) 0.34387(9) 0.62016(4) 0.0447(4) Uani 1 1 d . . . . .
P3 P 0.52042(6) 0.93082(9) 0.65141(5) 0.0483(5) Uani 1 1 d . . . . .
P5 P 0.52771(7) 1.05045(10) 0.62458(5) 0.0529(5) Uani 1 1 d . . . . .
O9 O 0.20802(13) 0.5706(2) 0.53817(10) 0.0345(10) Uani 1 1 d . . . . .
O11 O 0.20331(14) 0.6650(2) 0.57474(10) 0.0363(10) Uani 1 1 d . . . . .
O7 O 0.32573(14) 0.8313(2) 0.59744(10) 0.0382(11) Uani 1 1 d . . . . .
O16 O 0.35423(13) 0.6529(2) 0.48097(10) 0.0350(10) Uani 1 1 d . . . . .
O10 O 0.37355(14) 0.5466(2) 0.46807(11) 0.0373(10) Uani 1 1 d . . . . .
O6 O 0.36816(14) 0.8448(2) 0.55891(10) 0.0376(10) Uani 1 1 d . . . . .
O12 O 0.34180(15) 0.9530(2) 0.61167(11) 0.0406(11) Uani 1 1 d . . . . .
O17 O 0.18742(14) 0.5405(2) 0.58384(11) 0.0397(11) Uani 1 1 d . . . . .
O15 O 0.10197(14) 0.6787(2) 0.59823(12) 0.0438(12) Uani 1 1 d . . . . .
O4 O 0.30913(15) 0.9232(2) 0.55610(10) 0.0383(11) Uani 1 1 d . . . . .
O8 O 0.39838(15) 0.8696(2) 0.62359(11) 0.0418(11) Uani 1 1 d . . . . .
O18 O 0.39378(16) 0.9484(2) 0.58210(11) 0.0440(12) Uani 1 1 d . . . . .
O13 O 0.42937(17) 1.0015(2) 0.56105(11) 0.0473(13) Uani 1 1 d . . . . .
O3 O 0.22221(15) 0.4723(3) 0.61428(12) 0.0497(14) Uani 1 1 d . . . . .
O2 O 0.31034(18) 1.0160(3) 0.63094(12) 0.0540(14) Uani 1 1 d . . . . .
O19 O 0.42821(17) 0.8445(3) 0.67086(12) 0.0584(16) Uani 1 1 d . . . . .
N2 N 0.07611(19) 0.5387(3) 0.58193(13) 0.0406(13) Uani 1 1 d . . . . .
H2A H 0.087867 0.574610 0.582514 0.049 Uiso 1 1 calc R U . . .
H2B H 0.050566 0.541888 0.568956 0.049 Uiso 1 1 calc R U . . .
O5 O 0.43284(17) 0.5143(3) 0.49495(15) 0.0657(18) Uani 1 1 d . . . . .
N4 N 0.39808(19) 1.0704(3) 0.60823(14) 0.0459(15) Uani 1 1 d . . . . .
H4A H 0.385815 1.094943 0.592680 0.055 Uiso 1 1 calc R U . . .
H4B H 0.384606 1.035493 0.604077 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1307(2) 0.6727(3) 0.58927(16) 0.0386(15) Uani 1 1 d . . . . .
N3 N 0.1474(2) 0.5379(3) 0.63212(15) 0.0476(15) Uani 1 1 d . . . . .
H3A H 0.167375 0.552850 0.648057 0.057 Uiso 1 1 calc R U . . .
H3B H 0.147979 0.558210 0.615838 0.057 Uiso 1 1 calc R U . . .
N5 N 0.4120(2) 1.0027(3) 0.66202(14) 0.0465(15) Uani 1 1 d . . . . .
H5A H 0.394884 0.986275 0.645989 0.056 Uiso 1 1 calc R U . . .
H5B H 0.425882 0.980471 0.677200 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3329(2) 0.7905(3) 0.61897(15) 0.0361(14) Uani 1 1 d . . . . .
C35 C 0.38654(19) 0.6513(3) 0.50639(15) 0.0358(14) Uani 1 1 d . . . . .
C112 C 0.2165(2) 1.0060(3) 0.52476(15) 0.0395(16) Uani 1 1 d . . . . .
C66 C 0.3934(2) 0.6984(3) 0.52616(16) 0.0386(15) Uani 1 1 d . . . . .
C77 C 0.2790(2) 0.9930(3) 0.57962(16) 0.0435(17) Uani 1 1 d . . . . .
C19 C 0.2650(2) 0.7485(3) 0.58956(16) 0.0369(15) Uani 1 1 d . . . . .
H19A H 0.266877 0.780527 0.575997 0.044 Uiso 1 1 calc R U . . .
H19B H 0.263025 0.710667 0.578737 0.044 Uiso 1 1 calc R U . . .
C113 C 0.2159(2) 0.5040(3) 0.59148(15) 0.0363(15) Uani 1 1 d . . . . .
C22 C 0.30365(19) 0.7479(3) 0.61676(15) 0.0336(14) Uani 1 1 d . . . . .
C7 C 0.2272(2) 0.7570(3) 0.59655(16) 0.0393(15) Uani 1 1 d . . . . .
C36 C 0.3857(2) 0.8103(3) 0.51850(15) 0.0346(14) Uani 1 1 d . . . . .
C114 C 0.1626(2) 0.7190(3) 0.59619(16) 0.0378(15) Uani 1 1 d . . . . .
C67 C 0.2483(2) 1.0308(3) 0.57708(16) 0.0455(18) Uani 1 1 d . . . . .
H67 H 0.248309 1.051620 0.594346 0.055 Uiso 1 1 calc R U . . .
C86 C 0.2168(2) 1.0404(3) 0.55031(16) 0.0413(16) Uani 1 1 d . . . . .
C29 C 0.2713(2) 0.4540(3) 0.58188(17) 0.0416(17) Uani 1 1 d . . . . .
H29 H 0.274833 0.432293 0.599637 0.050 Uiso 1 1 calc R U . . .
C115 C 0.19779(19) 0.7138(3) 0.58907(15) 0.0344(14) Uani 1 1 d . . . . .
C68 C 0.4264(2) 0.9170(3) 0.51943(17) 0.0449(17) Uani 1 1 d . . . . .
H68 H 0.440637 0.952721 0.519879 0.054 Uiso 1 1 calc R U . . .
C50 C 0.3690(2) 0.7929(3) 0.64391(15) 0.0380(15) Uani 1 1 d . . . . .
C37 C 0.3659(2) 0.7514(3) 0.51943(16) 0.0391(15) Uani 1 1 d . . . . .
H37A H 0.352978 0.753654 0.534726 0.047 Uiso 1 1 calc R U . . .
H37B H 0.344534 0.745024 0.499911 0.047 Uiso 1 1 calc R U . . .
C116 C 0.1830(2) 1.0129(3) 0.49867(16) 0.0436(17) Uani 1 1 d . . . . .
H116 H 0.181603 0.990113 0.481631 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4258(2) 0.8741(3) 0.49849(17) 0.0452(17) Uani 1 1 d . . . . .
C45 C 0.2799(2) 0.9603(3) 0.55406(15) 0.0371(15) Uani 1 1 d . . . . .
C41 C 0.2197(2) 0.8097(3) 0.61030(17) 0.0435(17) Uani 1 1 d . . . . .
C117 C 0.2362(2) 0.5278(3) 0.54650(16) 0.0365(15) Uani 1 1 d . . . . .
C20 C 0.4218(2) 0.7916(4) 0.45399(18) 0.0460(17) Uani 1 1 d . . . . .
H20 H 0.419246 0.764413 0.438283 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4068(2) 0.9090(3) 0.53972(16) 0.0397(16) Uani 1 1 d . . . . .
C48 C 0.4008(2) 0.8386(3) 0.64663(17) 0.0436(17) Uani 1 1 d . . . . .
C118 C 0.4026(2) 0.7808(3) 0.47399(16) 0.0411(16) Uani 1 1 d . . . . .
H118 H 0.387338 0.745627 0.472067 0.049 Uiso 1 1 calc R U . . .
C70 C 0.2964(2) 0.4414(4) 0.56551(17) 0.0444(17) Uani 1 1 d . . . . .
C89 C 0.250000 0.5499(4) 0.500000 0.041(2) Uani 1 2 d S T P . .
H89A H 0.273283 0.575834 0.502380 0.049 Uiso 0.5 1 calc R U P . .
H89B H 0.226716 0.575832 0.497620 0.049 Uiso 0.5 1 calc R U P . .
C53 C 0.4129(2) 0.6021(3) 0.51195(17) 0.0413(16) Uani 1 1 d . . . . .
C120 C 0.4048(2) 0.8205(3) 0.49726(16) 0.0370(15) Uani 1 1 d . . . . .
C71 C 0.25838(19) 0.5148(3) 0.52868(15) 0.0350(14) Uani 1 1 d . . . . .
C52 C 0.2425(2) 0.4953(3) 0.57363(15) 0.0376(15) Uani 1 1 d . . . . .
C60 C 0.4459(3) 0.6009(4) 0.53729(19) 0.052(2) Uani 1 1 d . . . . .
H60 H 0.464081 0.568810 0.540412 0.062 Uiso 1 1 calc R U . . .
C121 C 0.1847(2) 0.8159(3) 0.61790(19) 0.0471(19) Uani 1 1 d . . . . .
C72 C 0.4096(2) 0.9556(3) 0.56129(16) 0.0408(16) Uani 1 1 d . . . . .
C75 C 0.1567(2) 0.7696(3) 0.61080(18) 0.0438(17) Uani 1 1 d . . . . .
H75 H 0.133389 0.772833 0.616049 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1448(2) 0.3388(4) 0.54331(17) 0.0461(18) Uani 1 1 d . . . . .
C122 C 0.1061(2) 0.3260(4) 0.58731(17) 0.0444(17) Uani 1 1 d . . . . .
H12A H 0.081327 0.333599 0.591776 0.053 Uiso 1 1 calc R U . . .
H12B H 0.106651 0.283529 0.582558 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3109(2) 0.7035(3) 0.63885(17) 0.0436(17) Uani 1 1 d . . . . .
C15 C 0.2850(2) 0.6556(4) 0.63703(19) 0.0501(19) Uani 1 1 d . . . . .
H15 H 0.261119 0.652674 0.620224 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3120(3) 0.9870(4) 0.60920(16) 0.0467(18) Uani 1 1 d . . . . .
C123 C 0.2900(2) 0.4733(3) 0.53861(17) 0.0424(17) Uani 1 1 d . . . . .
C73 C 0.5471(2) 0.8913(4) 0.68612(18) 0.0493(19) Uani 1 1 d . . . . .
C92 C 0.3859(2) 0.8541(3) 0.53910(16) 0.0398(16) Uani 1 1 d . . . . .
C63 C 0.1390(2) 0.3113(4) 0.65127(18) 0.0502(19) Uani 1 1 d . . . . .
C124 C 0.3469(2) 0.7068(4) 0.66424(18) 0.0502(19) Uani 1 1 d . . . . .
C74 C 0.4065(2) 0.5516(3) 0.49108(17) 0.0421(17) Uani 1 1 d . . . . .
C11 C 0.3755(2) 0.7519(4) 0.66642(17) 0.0474(18) Uani 1 1 d . . . . .
H11 H 0.399127 0.753853 0.683470 0.057 Uiso 1 1 calc R U . . .
C43 C 0.250000 0.9326(4) 0.500000 0.035(2) Uani 1 2 d S T P . .
H43A H 0.226158 0.906662 0.493339 0.042 Uiso 0.5 1 calc R U P . .
H43B H 0.273845 0.906668 0.506662 0.042 Uiso 0.5 1 calc R U P . .
C125 C 0.4263(3) 0.6945(3) 0.55380(18) 0.0487(19) Uani 1 1 d . . . . .
C78 C 0.2488(2) 0.9679(3) 0.52667(15) 0.0369(15) Uani 1 1 d . . . . .
C13 C 0.1854(3) 1.0790(4) 0.54835(18) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.185673 1.100412 0.565521 0.063 Uiso 1 1 calc R U . . .
C81 C 0.4454(3) 0.8429(4) 0.45667(19) 0.056(2) Uani 1 1 d . . . . .
H81 H 0.460114 0.849231 0.443715 0.067 Uiso 1 1 calc R U . . .
C126 C 0.3959(3) 1.1624(3) 0.63588(19) 0.051(2) Uani 1 1 d . . . . .
C84 C 0.4303(3) 1.1874(4) 0.6342(2) 0.063(2) Uani 1 1 d . . . . .
H84 H 0.451422 1.163221 0.632824 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3172(2) 0.4634(4) 0.52311(19) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.314242 0.485057 0.505452 0.065 Uiso 1 1 calc R U . . .
C87 C 0.4176(3) 1.0676(3) 0.66344(18) 0.0477(18) Uani 1 1 d . . . . .
H87 H 0.446075 1.076483 0.665834 0.057 Uiso 1 1 calc R U . . .
C127 C 0.0594(2) 0.3498(3) 0.52555(16) 0.0413(16) Uani 1 1 d . . . . .
C90 C 0.4086(3) 1.0937(4) 0.69004(19) 0.062(2) Uani 1 1 d . . . . .
C95 C 0.1891(2) 0.2968(4) 0.61630(18) 0.0510(19) Uani 1 1 d . . . . .
C93 C 0.1528(3) 1.0506(4) 0.49669(19) 0.054(2) Uani 1 1 d . . . . .
H93 H 0.130575 1.053519 0.478646 0.064 Uiso 1 1 calc R U . . .
C128 C 0.0351(3) 0.5484(4) 0.61432(19) 0.0503(19) Uani 1 1 d . . . . .
C96 C 0.1460(3) 0.2780(4) 0.5377(2) 0.060(2) Uani 1 1 d . . . . .
H96 H 0.126043 0.252302 0.539728 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1738(2) 0.3760(4) 0.54014(18) 0.0463(18) Uani 1 1 d . . . . .
H55 H 0.172964 0.417045 0.544052 0.056 Uiso 1 1 calc R U . . .
C99 C 0.1100(2) 0.5538(4) 0.63626(17) 0.0485(19) Uani 1 1 d . . . . .
H99 H 0.107334 0.597801 0.634722 0.058 Uiso 1 1 calc R U . . .
C129 C 0.5317(3) 0.8906(4) 0.6221(2) 0.057(2) Uani 1 1 d . . . . .
C102 C 0.2452(2) 0.8610(3) 0.61540(18) 0.0469(18) Uani 1 1 d . . . . .
H102 H 0.267868 0.860416 0.609177 0.056 Uiso 1 1 calc R U . . .
C80 C 0.0740(2) 0.5273(3) 0.61226(17) 0.0435(17) Uani 1 1 d . . . . .
H80 H 0.075221 0.483532 0.615338 0.052 Uiso 1 1 calc R U . . .
C105 C 0.1543(3) 1.0864(4) 0.5220(2) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.134013 1.114740 0.520472 0.072 Uiso 1 1 calc R U . . .
C130 C 0.1100(3) 0.5360(5) 0.6669(2) 0.062(2) Uani 1 1 d . . . . .
C108 C 0.5270(3) 0.8457(5) 0.6941(2) 0.067(3) Uani 1 1 d . . . . .
H108 H 0.501016 0.834413 0.681329 0.081 Uiso 1 1 calc R U . . .
C2 C 0.0168(3) 0.3651(4) 0.4749(2) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.012174 0.383884 0.456259 0.076 Uiso 1 1 calc R U . . .
C111 C 0.3477(3) 0.4226(5) 0.5334(2) 0.065(3) Uani 1 1 d . . . . .
H111 H 0.365975 0.417370 0.523056 0.078 Uiso 1 1 calc R U . . .
C131 C 0.3743(4) 1.0811(4) 0.6952(2) 0.073(3) Uani 1 1 d . . . . .
H131 H 0.355750 1.053737 0.682696 0.088 Uiso 1 1 calc R U . . .
C8 C 0.1769(3) 0.2560(4) 0.5290(2) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.178128 0.214953 0.525315 0.077 Uiso 1 1 calc R U . . .
C98 C 0.5826(3) 0.8308(5) 0.7392(2) 0.073(3) Uani 1 1 d . . . . .
H98 H 0.594498 0.810627 0.757556 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3271(2) 0.3990(4) 0.5745(2) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.330344 0.376740 0.592008 0.066 Uiso 1 1 calc R U . . .
C132 C 0.4466(3) 0.8825(4) 0.4777(2) 0.062(2) Uani 1 1 d . . . . .
H132 H 0.461751 0.917548 0.479058 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3907(3) 1.0957(3) 0.63481(16) 0.0471(18) Uani 1 1 d . . . . .
H23 H 0.362325 1.086850 0.632778 0.057 Uiso 1 1 calc R U . . .
C57 C 0.4319(3) 0.7355(4) 0.57708(19) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.413301 0.766809 0.574844 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2041(2) 0.3536(4) 0.5313(2) 0.057(2) Uani 1 1 d . . . . .
H30 H 0.223881 0.379316 0.528891 0.069 Uiso 1 1 calc R U . . .
C133 C 0.2377(3) 0.9099(4) 0.6288(2) 0.057(2) Uani 1 1 d . . . . .
H133 H 0.255836 0.942165 0.632643 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1783(3) 0.8680(4) 0.6323(2) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.155747 0.870373 0.638535 0.077 Uiso 1 1 calc R U . . .
C47 C 0.0105(3) 0.5106(5) 0.6228(2) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.018670 0.470897 0.627893 0.075 Uiso 1 1 calc R U . . .
C42 C 0.0515(3) 0.3744(4) 0.49765(19) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.071257 0.398845 0.494306 0.066 Uiso 1 1 calc R U . . .
C134 C 0.3548(3) 0.6620(4) 0.6863(2) 0.069(3) Uani 1 1 d . . . . .
H134 H 0.378696 0.663681 0.703170 0.083 Uiso 1 1 calc R U . . .
C49 C 0.4536(3) 0.6455(4) 0.55870(19) 0.054(2) Uani 1 1 d . . . . .
C31 C 0.0308(2) 0.3134(5) 0.52944(19) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.035449 0.295653 0.548368 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4993(3) 0.8690(4) 0.5987(2) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.472762 0.873251 0.598796 0.069 Uiso 1 1 calc R U . . .
C135 C -0.0121(3) 0.3283(5) 0.4788(2) 0.062(2) Uani 1 1 d . . . . .
H135 H -0.036447 0.321309 0.462794 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2478(4) 0.2261(5) 0.6097(3) 0.090(4) Uani 1 1 d . . . . .
H61 H 0.268256 0.201459 0.607653 0.107 Uiso 1 1 calc R U . . .
C101 C 0.5495(3) 0.9995(4) 0.6567(2) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.577480 0.990128 0.658692 0.069 Uiso 1 1 calc R U . . .
H10B H 0.549799 1.019097 0.675279 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3652(3) 1.1981(4) 0.6381(2) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.341601 1.180351 0.639298 0.078 Uiso 1 1 calc R U . . .
C136 C 0.0226(3) 0.6073(5) 0.6069(2) 0.061(2) Uani 1 1 d . . . . .
H136 H 0.039047 0.633929 0.601028 0.073 Uiso 1 1 calc R U . . .
C44 C 0.4357(4) 1.1341(4) 0.7082(2) 0.080(3) Uani 1 1 d . . . . .
H44 H 0.459830 1.142762 0.704771 0.096 Uiso 1 1 calc R U . . .
C59 C 0.5284(3) 1.0011(5) 0.5720(2) 0.067(3) Uani 1 1 d . . . . .
H59 H 0.500322 0.997769 0.567580 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2212(2) 0.3218(4) 0.6116(2) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.223260 0.363632 0.611089 0.073 Uiso 1 1 calc R U . . .
C137 C 0.1156(3) 0.4787(5) 0.6765(2) 0.073(3) Uani 1 1 d . . . . .
H137 H 0.119052 0.449445 0.663371 0.087 Uiso 1 1 calc R U . . .
C76 C -0.0049(2) 0.3018(5) 0.5061(2) 0.062(2) Uani 1 1 d . . . . .
H76 H -0.024157 0.275870 0.509117 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5454(3) 0.8164(5) 0.7212(2) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.531326 0.785828 0.726973 0.094 Uiso 1 1 calc R U . . .
C82 C 0.3523(3) 0.3882(5) 0.5594(2) 0.064(3) Uani 1 1 d . . . . .
H82 H 0.372408 0.358735 0.565928 0.076 Uiso 1 1 calc R U . . .
C138 C 0.2932(3) 0.6133(4) 0.6586(2) 0.066(3) Uani 1 1 d . . . . .
H138 H 0.274852 0.581755 0.656708 0.079 Uiso 1 1 calc R U . . .
C88 C 0.5508(3) 1.0283(4) 0.5980(2) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.4641(4) 0.7301(4) 0.6030(2) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.467678 0.757996 0.618570 0.091 Uiso 1 1 calc R U . . .
C94 C 0.1867(3) 0.2355(4) 0.6177(2) 0.063(2) Uani 1 1 d . . . . .
H94 H 0.164417 0.217373 0.620869 0.075 Uiso 1 1 calc R U . . .
C139 C 0.5925(3) 1.0339(6) 0.6041(3) 0.080(3) Uani 1 1 d . . . . .
H139 H 0.608918 1.051669 0.622231 0.096 Uiso 1 1 calc R U . . .
C100 C 0.2056(3) 0.2935(5) 0.5258(2) 0.064(2) Uani 1 1 d . . . . .
H100 H 0.226471 0.278211 0.519863 0.077 Uiso 1 1 calc R U . . .
C104 C 0.5694(3) 0.8844(5) 0.6218(2) 0.067(3) Uani 1 1 d . . . . .
H104 H 0.591397 0.899319 0.637928 0.080 Uiso 1 1 calc R U . . .
C106 C 0.2035(3) 0.9138(4) 0.6372(3) 0.074(3) Uani 1 1 d . . . . .
H106 H 0.198370 0.948784 0.646325 0.088 Uiso 1 1 calc R U . . .
C140 C 0.6032(3) 0.8743(5) 0.7309(2) 0.074(3) Uani 1 1 d . . . . .
H140 H 0.629634 0.884254 0.743348 0.089 Uiso 1 1 calc R U . . .
C4 C 0.1083(3) 0.2737(5) 0.6498(2) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.088808 0.264644 0.630955 0.086 Uiso 1 1 calc R U . . .
C40 C -0.0260(3) 0.5296(6) 0.6241(2) 0.076(3) Uani 1 1 d . . . . .
H40 H -0.042594 0.503235 0.630144 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4337(4) 1.2493(5) 0.6346(3) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.456831 1.267500 0.632767 0.094 Uiso 1 1 calc R U . . .
C141 C 0.3284(3) 0.6160(5) 0.6838(3) 0.076(3) Uani 1 1 d . . . . .
H141 H 0.333897 0.586482 0.698835 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1318(5) 0.2623(6) 0.7020(3) 0.095(4) Uani 1 1 d . . . . .
H34 H 0.129501 0.244975 0.719463 0.114 Uiso 1 1 calc R U . . .
C26 C -0.0139(3) 0.6262(5) 0.6083(2) 0.070(3) Uani 1 1 d . . . . .
H26 H -0.022233 0.665905 0.603556 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2512(3) 0.2866(5) 0.6077(3) 0.079(3) Uani 1 1 d . . . . .
H46 H 0.273228 0.303699 0.603686 0.095 Uiso 1 1 calc R U . . .
C142 C 0.5852(3) 0.9039(4) 0.7041(2) 0.068(3) Uani 1 1 d . . . . .
H142 H 0.599792 0.933524 0.698142 0.082 Uiso 1 1 calc R U . . .
C58 C 0.5448(4) 0.9785(5) 0.5521(3) 0.078(3) Uani 1 1 d . . . . .
H58 H 0.529131 0.957661 0.534712 0.094 Uiso 1 1 calc R U . . .
C33 C 0.5583(3) 1.1660(3) 0.62527(17) 0.101(5) Uani 1 1 d G . . . .
H33 H 0.562220 1.154854 0.607313 0.121 Uiso 1 1 calc R U . . .
C32 C 0.5654(3) 1.2239(3) 0.6355(2) 0.104(5) Uani 1 1 d G . . . .
H32 H 0.574269 1.252264 0.624444 0.125 Uiso 1 1 calc R U . . .
C143 C 0.5596(3) 1.2402(3) 0.6617(2) 0.147(8) Uani 1 1 d G . . . .
H143 H 0.564536 1.279758 0.668686 0.176 Uiso 1 1 calc R U . . .
C51 C 0.5467(3) 1.1987(4) 0.67783(18) 0.106(4) Uani 1 1 d G . . . .
H51 H 0.542753 1.209844 0.695795 0.127 Uiso 1 1 calc R U . . .
C107 C 0.5395(3) 1.1408(3) 0.66766(17) 0.098(4) Uani 1 1 d G . . . .
H107 H 0.530704 1.112435 0.678663 0.117 Uiso 1 1 calc R U . . .
C85 C 0.5453(3) 1.1245(2) 0.64138(17) 0.071(3) Uani 1 1 d G . . . .
C144 C 0.4870(3) 0.6439(4) 0.5856(2) 0.073(3) Uani 1 1 d . . . . .
H144 H 0.506423 0.613595 0.588656 0.087 Uiso 1 1 calc R U . . .
C97 C -0.0379(3) 0.5874(6) 0.6165(3) 0.076(3) Uani 1 1 d . . . . .
H97 H -0.063025 0.600429 0.617027 0.091 Uiso 1 1 calc R U . . .
C62 C 0.2168(3) 0.2016(5) 0.6145(3) 0.080(3) Uani 1 1 d . . . . .
H62 H 0.215451 0.159849 0.615653 0.096 Uiso 1 1 calc R U . . .
C109 C 0.5761(4) 0.8565(5) 0.5983(2) 0.076(3) Uani 1 1 d . . . . .
H109 H 0.602688 0.853000 0.598266 0.091 Uiso 1 1 calc R U . . .
C145 C 0.4272(5) 1.1616(6) 0.7312(3) 0.097(4) Uani 1 1 d . . . . .
H145 H 0.445269 1.190008 0.743160 0.116 Uiso 1 1 calc R U . . .
C27 C 0.6092(4) 1.0140(7) 0.5842(4) 0.097(4) Uani 1 1 d . . . . .
H27 H 0.637022 1.018587 0.588070 0.117 Uiso 1 1 calc R U . . .
C83 C 0.3663(5) 1.1080(6) 0.7186(3) 0.103(5) Uani 1 1 d . . . . .
H83 H 0.342484 1.099313 0.722414 0.123 Uiso 1 1 calc R U . . .
C119 C 0.4914(4) 0.6849(5) 0.6068(2) 0.089(4) Uani 1 1 d . . . . .
H119 H 0.513727 0.682709 0.624758 0.107 Uiso 1 1 calc R U . . .
C146 C 0.5066(4) 0.8406(5) 0.5748(2) 0.075(3) Uani 1 1 d . . . . .
H146 H 0.484873 0.826092 0.558450 0.090 Uiso 1 1 calc R U . . .
C56 C 0.5454(4) 0.8338(6) 0.5751(3) 0.083(3) Uani 1 1 d . . . . .
H56 H 0.550416 0.813628 0.559315 0.100 Uiso 1 1 calc R U . . .
C9 C 0.4031(5) 1.2836(5) 0.6376(3) 0.092(4) Uani 1 1 d . . . . .
H9 H 0.406354 1.325220 0.639011 0.110 Uiso 1 1 calc R U . . .
C91 C 0.3946(6) 1.1490(6) 0.7367(3) 0.112(6) Uani 1 1 d . . . . .
H91 H 0.389777 1.167461 0.752987 0.134 Uiso 1 1 calc R U . . .
C147 C 0.5856(4) 0.9877(7) 0.5589(3) 0.103(5) Uani 1 1 d . . . . .
H147 H 0.597547 0.974862 0.544944 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3685(4) 1.2596(5) 0.6386(3) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.347313 1.284025 0.639611 0.094 Uiso 1 1 calc R U . . .
C110 C 0.1659(4) 0.3256(6) 0.6797(2) 0.080(3) Uani 1 1 d . . . . .
H110 H 0.186931 0.352672 0.681454 0.095 Uiso 1 1 calc R U . . .
C65 C 0.1166(4) 0.4609(6) 0.7049(3) 0.090(4) Uani 1 1 d . . . . .
H65 H 0.120070 0.420740 0.710971 0.108 Uiso 1 1 calc R U . . .
C148 C 0.1054(4) 0.2483(6) 0.6758(3) 0.094(4) Uani 1 1 d . . . . .
H148 H 0.084578 0.221057 0.674459 0.112 Uiso 1 1 calc R U . . .
C103 C 0.1623(4) 0.3011(6) 0.7049(2) 0.095(4) Uani 1 1 d . . . . .
H103 H 0.180728 0.310877 0.724007 0.114 Uiso 1 1 calc R U . . .
C64 C 0.1068(5) 0.5804(7) 0.6867(3) 0.116(6) Uani 1 1 d . . . . .
H64 H 0.103630 0.620699 0.680757 0.139 Uiso 1 1 calc R U . . .
C79 C 0.1121(6) 0.5062(10) 0.7242(3) 0.147(8) Uani 1 1 d . . . . .
H79 H 0.111503 0.496898 0.743443 0.176 Uiso 1 1 calc R U . . .
C149 C 0.1084(7) 0.5645(9) 0.7143(3) 0.153(9) Uani 1 1 d . . . . .
H149 H 0.107046 0.594734 0.727694 0.183 Uiso 1 1 calc R U . . .
O1 O 0.13282(14) 0.6234(2) 0.57356(12) 0.0424(11) Uani 1 1 d D . . . .
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'
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'
P P 0.2543 0.3332 '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
P2 Ag1 Ag4 85.72(5) . . ?
P2 Ag1 O10 126.28(13) . 2_556 ?
O10 Ag1 Ag4 121.21(11) 2_556 . ?
N2 Ag1 Ag4 88.31(16) . . ?
N2 Ag1 P2 134.77(17) . . ?
N2 Ag1 O10 94.7(2) . 2_556 ?
P4 Ag4 Ag1 92.03(5) . . ?
P4 Ag4 O3 112.88(16) . . ?
O3 Ag4 Ag1 91.30(12) . . ?
N3 Ag4 Ag1 79.38(17) . . ?
N3 Ag4 P4 151.21(19) . . ?
N3 Ag4 O3 94.9(2) . . ?
P3 Ag2 O8 125.11(14) . . ?
N5 Ag2 P3 139.58(18) . . ?
N5 Ag2 O8 93.3(2) . . ?
P5 Ag3 O13 112.95(16) . . ?
N4 Ag3 P5 156.63(18) . . ?
N4 Ag3 O13 90.1(2) . . ?
O9 Ti1 O11 97.6(2) . . ?
O9 Ti1 O10 94.8(2) . 2_556 ?
O9 Ti1 O17 83.9(2) . . ?
O9 Ti1 O1 164.5(2) . . ?
O11 Ti1 O10 167.4(2) . 2_556 ?
O11 Ti1 O17 97.1(2) . . ?
O11 Ti1 O1 87.3(2) . . ?
O16 Ti1 O9 97.6(2) 2_556 . ?
O16 Ti1 O11 95.5(2) 2_556 . ?
O16 Ti1 O10 85.1(2) 2_556 2_556 ?
O16 Ti1 O17 167.0(2) 2_556 . ?
O16 Ti1 O1 96.6(2) 2_556 . ?
O10 Ti1 O17 81.9(2) 2_556 . ?
O1 Ti1 O10 80.2(2) . 2_556 ?
O1 Ti1 O17 80.9(2) . . ?
O7 Ti2 O6 96.5(2) . . ?
O7 Ti2 O12 95.1(2) . . ?
O7 Ti2 O4 97.4(2) . . ?
O7 Ti2 O8 84.4(2) . . ?
O7 Ti2 O18 165.7(2) . . ?
O6 Ti2 O12 168.4(2) . . ?
O6 Ti2 O8 98.7(2) . . ?
O6 Ti2 O18 85.0(2) . . ?
O12 Ti2 O8 83.2(2) . . ?
O4 Ti2 O6 93.7(2) . . ?
O4 Ti2 O12 84.0(2) . . ?
O4 Ti2 O8 167.2(2) . . ?
O4 Ti2 O18 96.7(2) . . ?
O18 Ti2 O12 84.0(2) . . ?
O18 Ti2 O8 81.4(2) . . ?
C10 P2 Ag1 115.6(3) . . ?
C10 P2 C122 104.6(4) . . ?
C122 P2 Ag1 115.2(3) . . ?
C127 P2 Ag1 110.7(3) . . ?
C127 P2 C10 104.6(3) . . ?
C127 P2 C122 104.9(3) . . ?
C122 P4 Ag4 114.3(3) . . ?
C63 P4 Ag4 113.2(3) . . ?
C63 P4 C122 104.9(4) . . ?
C63 P4 C95 103.4(4) . . ?
C95 P4 Ag4 116.0(3) . . ?
C95 P4 C122 103.9(4) . . ?
C73 P3 Ag2 112.1(3) . . ?
C73 P3 C101 101.4(4) . . ?
C129 P3 Ag2 116.6(3) . . ?
C129 P3 C73 105.5(4) . . ?
C129 P3 C101 105.3(4) . . ?
C101 P3 Ag2 114.5(3) . . ?
C101 P5 Ag3 113.9(3) . . ?
C101 P5 C85 102.7(4) . . ?
C88 P5 Ag3 115.8(3) . . ?
C88 P5 C101 104.2(5) . . ?
C88 P5 C85 112.5(4) . . ?
C85 P5 Ag3 107.0(3) . . ?
C117 O9 Ti1 138.7(5) . . ?
C115 O11 Ti1 135.6(4) . . ?
C38 O7 Ti2 138.7(4) . . ?
C35 O16 Ti1 138.8(4) . 2_556 ?
Ti1 O10 Ag1 119.1(2) 2_556 2_556 ?
C74 O10 Ag1 102.4(4) . 2_556 ?
C74 O10 Ti1 131.6(5) . 2_556 ?
C92 O6 Ti2 136.6(5) . . ?
C6 O12 Ti2 134.4(5) . . ?
C113 O17 Ti1 133.3(5) . . ?
C45 O4 Ti2 138.2(4) . . ?
Ti2 O8 Ag2 117.8(2) . . ?
C48 O8 Ag2 102.2(4) . . ?
C48 O8 Ti2 133.7(5) . . ?
C72 O18 Ti2 131.3(5) . . ?
C72 O13 Ag3 117.5(5) . . ?
C113 O3 Ag4 116.2(4) . . ?
Ag1 N2 H2A 107.5 . . ?
Ag1 N2 H2B 107.5 . . ?
H2A N2 H2B 107.0 . . ?
C80 N2 Ag1 119.3(4) . . ?
C80 N2 H2A 107.5 . . ?
C80 N2 H2B 107.5 . . ?
Ag3 N4 H4A 106.4 . . ?
Ag3 N4 H4B 106.4 . . ?
H4A N4 H4B 106.5 . . ?
C23 N4 Ag3 123.6(5) . . ?
C23 N4 H4A 106.4 . . ?
C23 N4 H4B 106.4 . . ?
O15 C39 C114 120.0(7) . . ?
O15 C39 O1 119.2(6) . . ?
O1 C39 C114 120.8(6) . . ?
Ag4 N3 H3A 106.5 . . ?
Ag4 N3 H3B 106.5 . . ?
H3A N3 H3B 106.5 . . ?
C99 N3 Ag4 123.5(5) . . ?
C99 N3 H3A 106.5 . . ?
C99 N3 H3B 106.5 . . ?
Ag2 N5 H5A 76.8 . . ?
Ag2 N5 H5B 74.4 . . ?
H5A N5 H5B 120.0 . . ?
C87 N5 Ag2 119.8(5) . . ?
C87 N5 H5A 120.0 . . ?
C87 N5 H5B 120.0 . . ?
O7 C38 C22 118.6(6) . . ?
O7 C38 C50 119.6(6) . . ?
C22 C38 C50 121.7(6) . . ?
O16 C35 C66 118.9(6) . . ?
O16 C35 C53 119.4(6) . . ?
C66 C35 C53 121.7(6) . . ?
C116 C112 C86 116.4(7) . . ?
C116 C112 C78 123.2(6) . . ?
C78 C112 C86 120.4(6) . . ?
C35 C66 C37 121.1(6) . . ?
C35 C66 C125 118.3(7) . . ?
C125 C66 C37 120.5(7) . . ?
C67 C77 C45 120.0(7) . . ?
C67 C77 C6 119.0(7) . . ?
C45 C77 C6 121.0(7) . . ?
H19A C19 H19B 107.5 . . ?
C22 C19 H19A 108.5 . . ?
C22 C19 H19B 108.5 . . ?
C7 C19 H19A 108.5 . . ?
C7 C19 H19B 108.5 . . ?
C7 C19 C22 115.1(6) . . ?
O17 C113 C52 121.9(6) . . ?
O3 C113 O17 120.7(7) . . ?
O3 C113 C52 117.5(7) . . ?
C38 C22 C19 119.1(6) . . ?
C38 C22 C3 119.6(6) . . ?
C3 C22 C19 121.2(6) . . ?
C115 C7 C19 120.4(7) . . ?
C115 C7 C41 117.6(7) . . ?
C41 C7 C19 122.0(6) . . ?
C120 C36 C37 120.3(6) . . ?
C92 C36 C37 119.7(6) . . ?
C92 C36 C120 120.0(6) . . ?
C115 C114 C39 123.9(6) . . ?
C75 C114 C39 116.9(6) . . ?
C75 C114 C115 119.2(7) . . ?
C77 C67 H67 118.4 . . ?
C77 C67 C86 123.2(7) . . ?
C86 C67 H67 118.4 . . ?
C67 C86 C112 117.2(7) . . ?
C67 C86 C13 122.1(7) . . ?
C13 C86 C112 120.6(7) . . ?
C70 C29 H29 118.4 . . ?
C52 C29 H29 118.4 . . ?
C52 C29 C70 123.2(7) . . ?
O11 C115 C7 118.6(6) . . ?
O11 C115 C114 119.1(6) . . ?
C7 C115 C114 122.2(7) . . ?
C69 C68 H68 119.2 . . ?
C28 C68 H68 119.2 . . ?
C28 C68 C69 121.6(7) . . ?
C38 C50 C48 122.3(6) . . ?
C11 C50 C38 119.2(7) . . ?
C11 C50 C48 118.5(6) . . ?
C66 C37 C36 115.6(6) . . ?
C66 C37 H37A 108.4 . . ?
C66 C37 H37B 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C112 C116 H116 118.5 . . ?
C93 C116 C112 123.0(7) . . ?
C93 C116 H116 118.5 . . ?
C68 C69 C120 120.5(7) . . ?
C68 C69 C132 121.3(7) . . ?
C120 C69 C132 118.3(7) . . ?
O4 C45 C77 120.9(6) . . ?
O4 C45 C78 119.8(6) . . ?
C78 C45 C77 119.2(7) . . ?
C7 C41 C102 122.9(7) . . ?
C121 C41 C7 121.1(7) . . ?
C121 C41 C102 115.8(7) . . ?
O9 C117 C71 119.8(6) . . ?
O9 C117 C52 120.0(6) . . ?
C71 C117 C52 120.2(6) . . ?
C118 C20 H20 119.8 . . ?
C118 C20 C81 120.4(8) . . ?
C81 C20 H20 119.8 . . ?
C68 C28 C72 118.2(6) . . ?
C68 C28 C92 118.6(7) . . ?
C92 C28 C72 123.2(7) . . ?
O8 C48 C50 118.4(6) . . ?
O19 C48 O8 122.8(7) . . ?
O19 C48 C50 118.8(7) . . ?
C20 C118 H118 119.1 . . ?
C20 C118 C120 121.8(7) . . ?
C120 C118 H118 119.1 . . ?
C29 C70 C123 117.6(7) . . ?
C16 C70 C29 123.2(8) . . ?
C16 C70 C123 119.2(8) . . ?
H89A C89 H89B 107.3 . . ?
C71 C89 H89A 108.1 2_556 . ?
C71 C89 H89A 108.1 . . ?
C71 C89 H89B 108.1 . . ?
C71 C89 H89B 108.1 2_556 . ?
C71 C89 C71 117.0(8) . 2_556 ?
C35 C53 C74 122.7(6) . . ?
C60 C53 C35 119.5(7) . . ?
C60 C53 C74 117.7(7) . . ?
C69 C120 C36 119.0(7) . . ?
C118 C120 C36 123.2(7) . . ?
C118 C120 C69 117.7(7) . . ?
C117 C71 C89 117.9(6) . . ?
C117 C71 C123 119.6(7) . . ?
C123 C71 C89 122.3(6) . . ?
C29 C52 C113 119.7(7) . . ?
C29 C52 C117 119.1(7) . . ?
C117 C52 C113 121.1(6) . . ?
C53 C60 H60 119.1 . . ?
C53 C60 C49 121.7(8) . . ?
C49 C60 H60 119.1 . . ?
C41 C121 C21 120.3(7) . . ?
C75 C121 C41 118.5(7) . . ?
C75 C121 C21 121.2(7) . . ?
O18 C72 C28 120.3(6) . . ?
O13 C72 O18 120.0(7) . . ?
O13 C72 C28 119.6(7) . . ?
C114 C75 C121 121.2(7) . . ?
C114 C75 H75 119.4 . . ?
C121 C75 H75 119.4 . . ?
C96 C10 P2 121.2(7) . . ?
C55 C10 P2 118.6(6) . . ?
C55 C10 C96 120.2(8) . . ?
P2 C122 H12A 109.4 . . ?
P2 C122 H12B 109.4 . . ?
P4 C122 P2 111.3(4) . . ?
P4 C122 H12A 109.4 . . ?
P4 C122 H12B 109.4 . . ?
H12A C122 H12B 108.0 . . ?
C22 C3 C124 118.3(7) . . ?
C15 C3 C22 123.6(7) . . ?
C15 C3 C124 118.1(7) . . ?
C3 C15 H15 119.0 . . ?
C138 C15 C3 122.0(8) . . ?
C138 C15 H15 119.0 . . ?
O12 C6 C77 119.7(7) . . ?
O2 C6 O12 121.0(7) . . ?
O2 C6 C77 119.3(8) . . ?
C70 C123 C5 117.6(7) . . ?
C71 C123 C70 120.1(7) . . ?
C71 C123 C5 122.3(8) . . ?
C108 C73 P3 117.2(6) . . ?
C142 C73 P3 124.1(7) . . ?
C142 C73 C108 118.7(8) . . ?
O6 C92 C36 120.2(6) . . ?
O6 C92 C28 119.5(7) . . ?
C36 C92 C28 120.3(7) . . ?
C4 C63 P4 126.9(7) . . ?
C4 C63 C110 117.5(8) . . ?
C110 C63 P4 115.6(7) . . ?
C11 C124 C3 120.7(7) . . ?
C11 C124 C134 120.4(7) . . ?
C134 C124 C3 118.7(8) . . ?
O10 C74 C53 121.1(6) . . ?
O5 C74 O10 119.0(7) . . ?
O5 C74 C53 119.9(7) . . ?
C50 C11 C124 120.3(7) . . ?
C50 C11 H11 119.8 . . ?
C124 C11 H11 119.8 . . ?
H43A C43 H43B 107.3 . . ?
C78 C43 H43A 108.2 . . ?
C78 C43 H43A 108.2 2_556 . ?
C78 C43 H43B 108.2 2_556 . ?
C78 C43 H43B 108.2 . . ?
C78 C43 C78 116.4(8) . 2_556 ?
C66 C125 C49 119.3(7) . . ?
C57 C125 C66 122.2(8) . . ?
C57 C125 C49 118.4(8) . . ?
C112 C78 C43 121.7(5) . . ?
C45 C78 C112 119.8(6) . . ?
C45 C78 C43 118.5(6) . . ?
C86 C13 H13 119.5 . . ?
C105 C13 C86 120.9(8) . . ?
C105 C13 H13 119.5 . . ?
C20 C81 H81 120.5 . . ?
C132 C81 C20 118.9(8) . . ?
C132 C81 H81 120.5 . . ?
C84 C126 C23 120.4(8) . . ?
C84 C126 C18 120.3(8) . . ?
C18 C126 C23 119.3(8) . . ?
C126 C84 H84 120.6 . . ?
C126 C84 C14 118.8(10) . . ?
C14 C84 H84 120.6 . . ?
C123 C5 H5 119.6 . . ?
C111 C5 C123 120.8(9) . . ?
C111 C5 H5 119.6 . . ?
N5 C87 H87 108.7 . . ?
N5 C87 C90 111.0(7) . . ?
N5 C87 C23 110.0(6) . . ?
C90 C87 H87 108.7 . . ?
C23 C87 H87 108.7 . . ?
C23 C87 C90 109.7(7) . . ?
C42 C127 P2 118.1(6) . . ?
C31 C127 P2 124.5(6) . . ?
C31 C127 C42 117.4(7) . . ?
C131 C90 C87 121.8(8) . . ?
C131 C90 C44 120.0(10) . . ?
C44 C90 C87 118.1(10) . . ?
C25 C95 P4 119.5(7) . . ?
C25 C95 C94 119.5(9) . . ?
C94 C95 P4 121.0(7) . . ?
C116 C93 H93 120.1 . . ?
C116 C93 C105 119.8(8) . . ?
C105 C93 H93 120.1 . . ?
C47 C128 C80 121.0(8) . . ?
C47 C128 C136 118.8(9) . . ?
C136 C128 C80 120.2(8) . . ?
C10 C96 H96 120.5 . . ?
C8 C96 C10 119.1(9) . . ?
C8 C96 H96 120.5 . . ?
C10 C55 H55 120.0 . . ?
C10 C55 C30 120.1(8) . . ?
C30 C55 H55 120.0 . . ?
N3 C99 H99 107.7 . . ?
N3 C99 C80 111.9(7) . . ?
N3 C99 C130 111.6(7) . . ?
C80 C99 H99 107.7 . . ?
C130 C99 H99 107.7 . . ?
C130 C99 C80 110.0(7) . . ?
C54 C129 P3 116.8(8) . . ?
C104 C129 P3 122.6(7) . . ?
C104 C129 C54 120.5(9) . . ?
C41 C102 H102 119.2 . . ?
C133 C102 C41 121.6(8) . . ?
C133 C102 H102 119.2 . . ?
N2 C80 C128 111.3(6) . . ?
N2 C80 C99 110.5(6) . . ?
N2 C80 H80 107.4 . . ?
C128 C80 C99 112.5(7) . . ?
C128 C80 H80 107.4 . . ?
C99 C80 H80 107.4 . . ?
C13 C105 C93 119.1(8) . . ?
C13 C105 H105 120.5 . . ?
C93 C105 H105 120.5 . . ?
C137 C130 C99 122.0(9) . . ?
C137 C130 C64 118.9(10) . . ?
C64 C130 C99 118.9(10) . . ?
C73 C108 H108 120.4 . . ?
C73 C108 C24 119.1(9) . . ?
C24 C108 H108 120.4 . . ?
C42 C2 H2 119.9 . . ?
C42 C2 C135 120.3(9) . . ?
C135 C2 H2 119.9 . . ?
C5 C111 H111 119.5 . . ?
C5 C111 C82 120.9(9) . . ?
C82 C111 H111 119.5 . . ?
C90 C131 H131 120.0 . . ?
C90 C131 C83 120.0(12) . . ?
C83 C131 H131 120.0 . . ?
C96 C8 H8 119.9 . . ?
C100 C8 C96 120.2(9) . . ?
C100 C8 H8 119.9 . . ?
C24 C98 H98 120.0 . . ?
C24 C98 C140 119.9(9) . . ?
C140 C98 H98 120.0 . . ?
C70 C16 H16 118.3 . . ?
C82 C16 C70 123.4(9) . . ?
C82 C16 H16 118.3 . . ?
C69 C132 H132 118.7 . . ?
C81 C132 C69 122.6(8) . . ?
C81 C132 H132 118.7 . . ?
N4 C23 C126 110.7(7) . . ?
N4 C23 C87 111.3(7) . . ?
N4 C23 H23 108.0 . . ?
C126 C23 H23 108.0 . . ?
C87 C23 C126 110.8(7) . . ?
C87 C23 H23 108.0 . . ?
C125 C57 H57 120.0 . . ?
C17 C57 C125 120.0(10) . . ?
C17 C57 H57 120.0 . . ?
C55 C30 H30 120.0 . . ?
C55 C30 C100 119.9(9) . . ?
C100 C30 H30 120.0 . . ?
C102 C133 H133 119.4 . . ?
C102 C133 C106 121.3(8) . . ?
C106 C133 H133 119.4 . . ?
C121 C21 H21 119.3 . . ?
C106 C21 C121 121.3(9) . . ?
C106 C21 H21 119.3 . . ?
C128 C47 H47 119.4 . . ?
C128 C47 C40 121.3(10) . . ?
C40 C47 H47 119.4 . . ?
C127 C42 H42 118.8 . . ?
C2 C42 C127 122.5(9) . . ?
C2 C42 H42 118.8 . . ?
C124 C134 H134 119.3 . . ?
C141 C134 C124 121.4(9) . . ?
C141 C134 H134 119.3 . . ?
C60 C49 C125 119.2(7) . . ?
C60 C49 C144 122.5(8) . . ?
C144 C49 C125 118.4(8) . . ?
C127 C31 H31 119.3 . . ?
C127 C31 C76 121.3(8) . . ?
C76 C31 H31 119.3 . . ?
C129 C54 H54 120.8 . . ?
C129 C54 C146 118.4(10) . . ?
C146 C54 H54 120.8 . . ?
C2 C135 H135 120.6 . . ?
C76 C135 C2 118.9(8) . . ?
C76 C135 H135 120.6 . . ?
C46 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C62 C61 C46 121.8(11) . . ?
P3 C101 P5 110.9(4) . . ?
P3 C101 H10A 109.5 . . ?
P3 C101 H10B 109.5 . . ?
P5 C101 H10A 109.5 . . ?
P5 C101 H10B 109.5 . . ?
H10A C101 H10B 108.1 . . ?
C126 C18 H18 119.5 . . ?
C126 C18 C12 121.0(11) . . ?
C12 C18 H18 119.5 . . ?
C128 C136 H136 120.1 . . ?
C26 C136 C128 119.9(10) . . ?
C26 C136 H136 120.1 . . ?
C90 C44 H44 120.2 . . ?
C145 C44 C90 119.7(14) . . ?
C145 C44 H44 120.2 . . ?
C88 C59 H59 118.7 . . ?
C88 C59 C58 122.7(10) . . ?
C58 C59 H59 118.7 . . ?
C95 C25 H25 119.7 . . ?
C95 C25 C46 120.6(9) . . ?
C46 C25 H25 119.7 . . ?
C130 C137 H137 118.3 . . ?
C130 C137 C65 123.4(12) . . ?
C65 C137 H137 118.3 . . ?
C31 C76 H76 120.2 . . ?
C135 C76 C31 119.6(9) . . ?
C135 C76 H76 120.2 . . ?
C108 C24 H24 119.4 . . ?
C98 C24 C108 121.3(11) . . ?
C98 C24 H24 119.4 . . ?
C111 C82 H82 121.0 . . ?
C16 C82 C111 117.9(8) . . ?
C16 C82 H82 121.0 . . ?
C15 C138 H138 119.7 . . ?
C15 C138 C141 120.7(9) . . ?
C141 C138 H138 119.7 . . ?
C59 C88 P5 119.8(7) . . ?
C59 C88 C139 118.1(11) . . ?
C139 C88 P5 121.9(9) . . ?
C57 C17 H17 119.5 . . ?
C57 C17 C119 121.1(9) . . ?
C119 C17 H17 119.5 . . ?
C95 C94 H94 120.4 . . ?
C62 C94 C95 119.2(10) . . ?
C62 C94 H94 120.4 . . ?
C88 C139 H139 119.9 . . ?
C27 C139 C88 120.3(13) . . ?
C27 C139 H139 119.9 . . ?
C8 C100 C30 120.4(9) . . ?
C8 C100 H100 119.8 . . ?
C30 C100 H100 119.8 . . ?
C129 C104 H104 119.8 . . ?
C129 C104 C109 120.4(10) . . ?
C109 C104 H104 119.8 . . ?
C133 C106 H106 120.2 . . ?
C21 C106 C133 119.5(9) . . ?
C21 C106 H106 120.2 . . ?
C98 C140 H140 120.3 . . ?
C98 C140 C142 119.3(9) . . ?
C142 C140 H140 120.3 . . ?
C63 C4 H4 119.7 . . ?
C63 C4 C148 120.7(10) . . ?
C148 C4 H4 119.7 . . ?
C47 C40 H40 120.5 . . ?
C97 C40 C47 119.1(10) . . ?
C97 C40 H40 120.5 . . ?
C84 C14 H14 120.3 . . ?
C9 C14 C84 119.4(11) . . ?
C9 C14 H14 120.3 . . ?
C134 C141 C138 119.1(9) . . ?
C134 C141 H141 120.4 . . ?
C138 C141 H141 120.4 . . ?
C148 C34 H34 119.0 . . ?
C148 C34 C103 122.0(10) . . ?
C103 C34 H34 119.0 . . ?
C136 C26 H26 120.0 . . ?
C97 C26 C136 120.0(10) . . ?
C97 C26 H26 120.0 . . ?
C61 C46 C25 117.8(10) . . ?
C61 C46 H46 121.1 . . ?
C25 C46 H46 121.1 . . ?
C73 C142 C140 121.5(10) . . ?
C73 C142 H142 119.2 . . ?
C140 C142 H142 119.2 . . ?
C59 C58 H58 121.9 . . ?
C59 C58 C147 116.2(13) . . ?
C147 C58 H58 121.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C85 120.0 . . ?
C85 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C143 120.0 . . ?
C143 C32 H32 120.0 . . ?
C32 C143 H143 120.0 . . ?
C51 C143 C32 120.0 . . ?
C51 C143 H143 120.0 . . ?
C143 C51 H51 120.0 . . ?
C143 C51 C107 120.0 . . ?
C107 C51 H51 120.0 . . ?
C51 C107 H107 120.0 . . ?
C85 C107 C51 120.0 . . ?
C85 C107 H107 120.0 . . ?
C33 C85 P5 119.7(4) . . ?
C107 C85 P5 119.5(5) . . ?
C107 C85 C33 120.0 . . ?
C49 C144 H144 119.7 . . ?
C119 C144 C49 120.6(10) . . ?
C119 C144 H144 119.7 . . ?
C40 C97 H97 119.5 . . ?
C26 C97 C40 121.0(9) . . ?
C26 C97 H97 119.5 . . ?
C61 C62 C94 121.1(11) . . ?
C61 C62 H62 119.4 . . ?
C94 C62 H62 119.4 . . ?
C104 C109 H109 119.4 . . ?
C56 C109 C104 121.3(11) . . ?
C56 C109 H109 119.4 . . ?
C44 C145 H145 119.5 . . ?
C91 C145 C44 120.9(13) . . ?
C91 C145 H145 119.5 . . ?
C139 C27 H27 120.4 . . ?
C147 C27 C139 119.2(12) . . ?
C147 C27 H27 120.4 . . ?
C131 C83 H83 120.7 . . ?
C131 C83 C91 118.6(14) . . ?
C91 C83 H83 120.7 . . ?
C17 C119 H119 119.3 . . ?
C144 C119 C17 121.4(9) . . ?
C144 C119 H119 119.3 . . ?
C54 C146 H146 119.8 . . ?
C56 C146 C54 120.4(11) . . ?
C56 C146 H146 119.8 . . ?
C109 C56 C146 119.0(11) . . ?
C109 C56 H56 120.5 . . ?
C146 C56 H56 120.5 . . ?
C14 C9 H9 118.8 . . ?
C12 C9 C14 122.4(10) . . ?
C12 C9 H9 118.8 . . ?
C145 C91 C83 120.8(11) . . ?
C145 C91 H91 119.6 . . ?
C83 C91 H91 119.6 . . ?
C58 C147 H147 118.3 . . ?
C27 C147 C58 123.4(13) . . ?
C27 C147 H147 118.3 . . ?
C18 C12 H12 121.0 . . ?
C9 C12 C18 117.9(11) . . ?
C9 C12 H12 121.0 . . ?
C63 C110 H110 119.4 . . ?
C103 C110 C63 121.1(11) . . ?
C103 C110 H110 119.4 . . ?
C137 C65 H65 121.7 . . ?
C137 C65 C79 116.6(13) . . ?
C79 C65 H65 121.7 . . ?
C4 C148 H148 120.2 . . ?
C34 C148 C4 119.7(11) . . ?
C34 C148 H148 120.2 . . ?
C34 C103 C110 118.9(11) . . ?
C34 C103 H103 120.5 . . ?
C110 C103 H103 120.5 . . ?
C130 C64 H64 120.7 . . ?
C149 C64 C130 118.6(15) . . ?
C149 C64 H64 120.7 . . ?
C65 C79 H79 120.6 . . ?
C149 C79 C65 118.7(13) . . ?
C149 C79 H79 120.6 . . ?
C64 C149 C79 123.6(16) . . ?
C64 C149 H149 118.2 . . ?
C79 C149 H149 118.2 . . ?
C39 O1 Ti1 128.7(4) . . ?
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 Ag4 3.0936(8) . ?
Ag1 P2 2.363(2) . ?
Ag1 O10 2.427(5) 2_556 ?
Ag1 N2 2.261(6) . ?
Ag4 P4 2.356(2) . ?
Ag4 O3 2.400(5) . ?
Ag4 N3 2.223(7) . ?
Ag2 P3 2.373(2) . ?
Ag2 O8 2.486(5) . ?
Ag2 N5 2.290(7) . ?
Ag3 P5 2.329(2) . ?
Ag3 O13 2.374(5) . ?
Ag3 N4 2.196(7) . ?
Ti1 O9 1.861(5) . ?
Ti1 O11 1.864(5) . ?
Ti1 O16 1.858(5) 2_556 ?
Ti1 O10 2.032(5) 2_556 ?
Ti1 O17 2.052(5) . ?
Ti1 O1 1.992(5) . ?
Ti2 O7 1.849(5) . ?
Ti2 O6 1.866(5) . ?
Ti2 O12 2.009(5) . ?
Ti2 O4 1.862(5) . ?
Ti2 O8 2.023(5) . ?
Ti2 O18 2.011(5) . ?
P2 C10 1.823(9) . ?
P2 C122 1.841(8) . ?
P2 C127 1.808(8) . ?
P4 C122 1.833(8) . ?
P4 C63 1.812(8) . ?
P4 C95 1.823(9) . ?
P3 C73 1.834(8) . ?
P3 C129 1.826(10) . ?
P3 C101 1.837(9) . ?
P5 C101 1.861(9) . ?
P5 C88 1.807(11) . ?
P5 C85 1.871(6) . ?
O9 C117 1.352(8) . ?
O11 C115 1.350(8) . ?
O7 C38 1.339(8) . ?
O16 C35 1.355(8) . ?
O10 C74 1.308(9) . ?
O6 C92 1.323(9) . ?
O12 C6 1.282(10) . ?
O17 C113 1.262(9) . ?
O15 C39 1.244(9) . ?
O4 C45 1.316(9) . ?
O8 C48 1.282(9) . ?
O18 C72 1.310(9) . ?
O13 C72 1.256(9) . ?
O3 C113 1.258(8) . ?
O2 C6 1.247(9) . ?
O19 C48 1.237(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C80 1.499(9) . ?
O5 C74 1.228(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C23 1.496(10) . ?
C39 C114 1.498(10) . ?
C39 O1 1.362(9) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C99 1.456(11) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C87 1.481(9) . ?
C38 C22 1.395(10) . ?
C38 C50 1.422(9) . ?
C35 C66 1.389(10) . ?
C35 C53 1.421(10) . ?
C112 C86 1.446(10) . ?
C112 C116 1.406(10) . ?
C112 C78 1.413(11) . ?
C66 C37 1.511(10) . ?
C66 C125 1.435(10) . ?
C77 C67 1.361(11) . ?
C77 C45 1.436(10) . ?
C77 C6 1.500(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C22 1.532(9) . ?
C19 C7 1.508(10) . ?
C113 C52 1.488(10) . ?
C22 C3 1.416(10) . ?
C7 C115 1.386(10) . ?
C7 C41 1.431(11) . ?
C36 C37 1.515(10) . ?
C36 C120 1.423(10) . ?
C36 C92 1.394(10) . ?
C114 C115 1.412(10) . ?
C114 C75 1.394(10) . ?
C67 H67 0.9500 . ?
C67 C86 1.397(11) . ?
C86 C13 1.395(11) . ?
C29 H29 0.9500 . ?
C29 C70 1.407(12) . ?
C29 C52 1.342(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.389(11) . ?
C68 C28 1.387(11) . ?
C50 C48 1.507(10) . ?
C50 C11 1.377(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C116 H116 0.9500 . ?
C116 C93 1.352(12) . ?
C69 C120 1.416(10) . ?
C69 C132 1.439(12) . ?
C45 C78 1.403(9) . ?
C41 C121 1.422(11) . ?
C41 C102 1.443(11) . ?
C117 C71 1.378(10) . ?
C117 C52 1.439(10) . ?
C20 H20 0.9500 . ?
C20 C118 1.376(11) . ?
C20 C81 1.413(12) . ?
C28 C72 1.455(11) . ?
C28 C92 1.445(10) . ?
C118 H118 0.9500 . ?
C118 C120 1.409(10) . ?
C70 C123 1.422(11) . ?
C70 C16 1.407(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C71 1.522(9) 2_556 ?
C89 C71 1.522(9) . ?
C53 C60 1.366(11) . ?
C53 C74 1.482(11) . ?
C71 C123 1.417(10) . ?
C60 H60 0.9500 . ?
C60 C49 1.396(12) . ?
C121 C75 1.404(11) . ?
C121 C21 1.424(11) . ?
C75 H75 0.9500 . ?
C10 C96 1.407(12) . ?
C10 C55 1.380(11) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C3 C15 1.406(11) . ?
C3 C124 1.430(10) . ?
C15 H15 0.9500 . ?
C15 C138 1.364(12) . ?
C123 C5 1.424(12) . ?
C73 C108 1.383(13) . ?
C73 C142 1.363(12) . ?
C63 C4 1.367(13) . ?
C63 C110 1.401(13) . ?
C124 C11 1.419(12) . ?
C124 C134 1.421(11) . ?
C11 H11 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C78 1.517(8) 2_556 ?
C43 C78 1.517(8) . ?
C125 C57 1.409(12) . ?
C125 C49 1.439(12) . ?
C13 H13 0.9500 . ?
C13 C105 1.371(12) . ?
C81 H81 0.9500 . ?
C81 C132 1.336(13) . ?
C126 C84 1.378(13) . ?
C126 C23 1.522(11) . ?
C126 C18 1.392(13) . ?
C84 H84 0.9500 . ?
C84 C14 1.406(13) . ?
C5 H5 0.9500 . ?
C5 C111 1.383(13) . ?
C87 H87 1.0000 . ?
C87 C90 1.533(13) . ?
C87 C23 1.514(11) . ?
C127 C42 1.381(11) . ?
C127 C31 1.371(11) . ?
C90 C131 1.356(16) . ?
C90 C44 1.393(14) . ?
C95 C25 1.362(12) . ?
C95 C94 1.393(13) . ?
C93 H93 0.9500 . ?
C93 C105 1.441(12) . ?
C128 C80 1.502(12) . ?
C128 C47 1.382(12) . ?
C128 C136 1.411(13) . ?
C96 H96 0.9500 . ?
C96 C8 1.392(14) . ?
C55 H55 0.9500 . ?
C55 C30 1.384(12) . ?
C99 H99 1.0000 . ?
C99 C80 1.518(11) . ?
C99 C130 1.516(12) . ?
C129 C54 1.390(12) . ?
C129 C104 1.357(14) . ?
C102 H102 0.9500 . ?
C102 C133 1.349(11) . ?
C80 H80 1.0000 . ?
C105 H105 0.9500 . ?
C130 C137 1.369(15) . ?
C130 C64 1.414(16) . ?
C108 H108 0.9500 . ?
C108 C24 1.399(14) . ?
C2 H2 0.9500 . ?
C2 C42 1.352(12) . ?
C2 C135 1.384(14) . ?
C111 H111 0.9500 . ?
C111 C82 1.425(15) . ?
C131 H131 0.9500 . ?
C131 C83 1.386(15) . ?
C8 H8 0.9500 . ?
C8 C100 1.377(14) . ?
C98 H98 0.9500 . ?
C98 C24 1.349(15) . ?
C98 C140 1.366(15) . ?
C16 H16 0.9500 . ?
C16 C82 1.350(14) . ?
C132 H132 0.9500 . ?
C23 H23 1.0000 . ?
C57 H57 0.9500 . ?
C57 C17 1.373(12) . ?
C30 H30 0.9500 . ?
C30 C100 1.390(14) . ?
C133 H133 0.9500 . ?
C133 C106 1.413(14) . ?
C21 H21 0.9500 . ?
C21 C106 1.337(14) . ?
C47 H47 0.9500 . ?
C47 C40 1.391(15) . ?
C42 H42 0.9500 . ?
C134 H134 0.9500 . ?
C134 C141 1.381(14) . ?
C49 C144 1.419(12) . ?
C31 H31 0.9500 . ?
C31 C76 1.397(11) . ?
C54 H54 0.9500 . ?
C54 C146 1.410(14) . ?
C135 H135 0.9500 . ?
C135 C76 1.379(13) . ?
C61 H61 0.9500 . ?
C61 C46 1.381(16) . ?
C61 C62 1.322(16) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C12 1.398(14) . ?
C136 H136 0.9500 . ?
C136 C26 1.391(13) . ?
C44 H44 0.9500 . ?
C44 C145 1.384(17) . ?
C59 H59 0.9500 . ?
C59 C88 1.367(15) . ?
C59 C58 1.376(15) . ?
C25 H25 0.9500 . ?
C25 C46 1.397(14) . ?
C137 H137 0.9500 . ?
C137 C65 1.402(14) . ?
C76 H76 0.9500 . ?
C24 H24 0.9500 . ?
C82 H82 0.9500 . ?
C138 H138 0.9500 . ?
C138 C141 1.407(14) . ?
C88 C139 1.418(14) . ?
C17 H17 0.9500 . ?
C17 C119 1.380(17) . ?
C94 H94 0.9500 . ?
C94 C62 1.370(15) . ?
C139 H139 0.9500 . ?
C139 C27 1.359(19) . ?
C100 H100 0.9500 . ?
C104 H104 0.9500 . ?
C104 C109 1.380(15) . ?
C106 H106 0.9500 . ?
C140 H140 0.9500 . ?
C140 C142 1.391(13) . ?
C4 H4 0.9500 . ?
C4 C148 1.404(14) . ?
C40 H40 0.9500 . ?
C40 C97 1.385(17) . ?
C14 H14 0.9500 . ?
C14 C9 1.386(17) . ?
C141 H141 0.9500 . ?
C34 H34 0.9500 . ?
C34 C148 1.321(17) . ?
C34 C103 1.366(18) . ?
C26 H26 0.9500 . ?
C26 C97 1.374(16) . ?
C46 H46 0.9500 . ?
C142 H142 0.9500 . ?
C58 H58 0.9500 . ?
C58 C147 1.394(19) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C85 1.3900 . ?
C32 H32 0.9500 . ?
C32 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C85 1.3900 . ?
C144 H144 0.9500 . ?
C144 C119 1.340(16) . ?
C97 H97 0.9500 . ?
C62 H62 0.9500 . ?
C109 H109 0.9500 . ?
C109 C56 1.362(17) . ?
C145 H145 0.9500 . ?
C145 C91 1.30(2) . ?
C27 H27 0.9500 . ?
C27 C147 1.35(2) . ?
C83 H83 0.9500 . ?
C83 C91 1.42(2) . ?
C119 H119 0.9500 . ?
C146 H146 0.9500 . ?
C146 C56 1.383(17) . ?
C56 H56 0.9500 . ?
C9 H9 0.9500 . ?
C9 C12 1.361(18) . ?
C91 H91 0.9500 . ?
C147 H147 0.9500 . ?
C12 H12 0.9500 . ?
C110 H110 0.9500 . ?
C110 C103 1.371(14) . ?
C65 H65 0.9500 . ?
C65 C79 1.42(2) . ?
C148 H148 0.9500 . ?
C103 H103 0.9500 . ?
C64 H64 0.9500 . ?
C64 C149 1.35(2) . ?
C79 H79 0.9500 . ?
C79 C149 1.39(3) . ?
C149 H149 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
Ag1 P2 C10 C96 -178.9(6) . . . . ?
Ag1 P2 C10 C55 0.9(7) . . . . ?
Ag1 P2 C122 P4 -55.0(5) . . . . ?
Ag1 P2 C127 C42 58.0(7) . . . . ?
Ag1 P2 C127 C31 -118.8(7) . . . . ?
Ag1 O10 C74 O5 -14.1(9) 2_556 . . . ?
Ag1 O10 C74 C53 164.5(6) 2_556 . . . ?
Ag1 N2 C80 C128 -145.5(5) . . . . ?
Ag1 N2 C80 C99 88.7(7) . . . . ?
Ag4 P4 C122 P2 41.5(5) . . . . ?
Ag4 P4 C63 C4 134.8(9) . . . . ?
Ag4 P4 C63 C110 -46.8(9) . . . . ?
Ag4 P4 C95 C25 -12.1(8) . . . . ?
Ag4 P4 C95 C94 168.7(6) . . . . ?
Ag4 O3 C113 O17 31.1(8) . . . . ?
Ag4 O3 C113 C52 -147.0(5) . . . . ?
Ag4 N3 C99 C80 -52.2(8) . . . . ?
Ag4 N3 C99 C130 71.5(8) . . . . ?
Ag2 P3 C73 C108 38.7(8) . . . . ?
Ag2 P3 C73 C142 -142.0(8) . . . . ?
Ag2 P3 C129 C54 -2.6(8) . . . . ?
Ag2 P3 C129 C104 173.8(7) . . . . ?
Ag2 P3 C101 P5 -57.3(6) . . . . ?
Ag2 O8 C48 O19 -8.8(9) . . . . ?
Ag2 O8 C48 C50 171.6(6) . . . . ?
Ag2 N5 C87 C90 -146.8(6) . . . . ?
Ag2 N5 C87 C23 91.6(7) . . . . ?
Ag3 P5 C101 P3 40.1(6) . . . . ?
Ag3 P5 C88 C59 -15.6(9) . . . . ?
Ag3 P5 C88 C139 169.6(7) . . . . ?
Ag3 P5 C85 C33 -100.5(5) . . . . ?
Ag3 P5 C85 C107 69.5(5) . . . . ?
Ag3 O13 C72 O18 23.3(9) . . . . ?
Ag3 O13 C72 C28 -152.2(5) . . . . ?
Ag3 N4 C23 C126 80.8(8) . . . . ?
Ag3 N4 C23 C87 -42.9(9) . . . . ?
Ti1 O9 C117 C71 179.4(5) . . . . ?
Ti1 O9 C117 C52 0.7(10) . . . . ?
Ti1 O11 C115 C7 -161.5(5) . . . . ?
Ti1 O11 C115 C114 19.1(10) . . . . ?
Ti1 O16 C35 C66 -178.2(5) 2_556 . . . ?
Ti1 O16 C35 C53 2.8(11) 2_556 . . . ?
Ti1 O10 C74 O5 -163.4(6) 2_556 . . . ?
Ti1 O10 C74 C53 15.2(11) 2_556 . . . ?
Ti1 O17 C113 O3 172.1(5) . . . . ?
Ti1 O17 C113 C52 -9.9(10) . . . . ?
Ti2 O7 C38 C22 -171.1(5) . . . . ?
Ti2 O7 C38 C50 11.3(11) . . . . ?
Ti2 O6 C92 C36 -167.5(5) . . . . ?
Ti2 O6 C92 C28 14.8(11) . . . . ?
Ti2 O12 C6 O2 168.6(5) . . . . ?
Ti2 O12 C6 C77 -12.6(11) . . . . ?
Ti2 O4 C45 C77 7.6(11) . . . . ?
Ti2 O4 C45 C78 -171.7(5) . . . . ?
Ti2 O8 C48 O19 -158.7(6) . . . . ?
Ti2 O8 C48 C50 21.7(11) . . . . ?
Ti2 O18 C72 O13 167.3(5) . . . . ?
Ti2 O18 C72 C28 -17.2(11) . . . . ?
P2 C10 C96 C8 -179.8(7) . . . . ?
P2 C10 C55 C30 -179.6(6) . . . . ?
P2 C127 C42 C2 -175.2(8) . . . . ?
P2 C127 C31 C76 176.6(8) . . . . ?
P4 C63 C4 C148 175.1(10) . . . . ?
P4 C63 C110 C103 -176.3(11) . . . . ?
P4 C95 C25 C46 -178.0(8) . . . . ?
P4 C95 C94 C62 179.5(8) . . . . ?
P3 C73 C108 C24 -176.7(8) . . . . ?
P3 C73 C142 C140 176.9(9) . . . . ?
P3 C129 C54 C146 176.5(7) . . . . ?
P3 C129 C104 C109 -176.3(8) . . . . ?
P5 C88 C139 C27 176.6(9) . . . . ?
O9 Ti1 O11 C115 170.0(6) . . . . ?
O9 C117 C71 C89 0.2(9) . . . . ?
O9 C117 C71 C123 175.1(6) . . . . ?
O9 C117 C52 C113 5.6(10) . . . . ?
O9 C117 C52 C29 -178.4(6) . . . . ?
O11 Ti1 O9 C117 89.4(6) . . . . ?
O7 Ti2 O6 C92 173.4(7) . . . . ?
O7 Ti2 O4 C45 81.8(7) . . . . ?
O7 C38 C22 C19 1.3(10) . . . . ?
O7 C38 C22 C3 178.4(7) . . . . ?
O7 C38 C50 C48 -2.4(11) . . . . ?
O7 C38 C50 C11 177.9(7) . . . . ?
O16 Ti1 O9 C117 -173.9(6) 2_556 . . . ?
O16 Ti1 O11 C115 71.6(6) 2_556 . . . ?
O16 C35 C66 C37 -1.2(10) . . . . ?
O16 C35 C66 C125 176.4(7) . . . . ?
O16 C35 C53 C60 178.8(7) . . . . ?
O16 C35 C53 C74 -0.3(11) . . . . ?
O10 Ti1 O9 C117 -88.2(6) 2_556 . . . ?
O10 Ti1 O11 C115 -20.6(14) 2_556 . . . ?
O6 Ti2 O7 C38 93.3(7) . . . . ?
O6 Ti2 O4 C45 178.8(7) . . . . ?
O12 Ti2 O7 C38 -87.5(7) . . . . ?
O12 Ti2 O6 C92 -2.5(15) . . . . ?
O12 Ti2 O4 C45 -12.6(7) . . . . ?
O17 Ti1 O9 C117 -6.9(6) . . . . ?
O17 Ti1 O11 C115 -105.2(6) . . . . ?
O17 C113 C52 C29 -177.0(6) . . . . ?
O17 C113 C52 C117 -0.9(10) . . . . ?
O15 C39 C114 C115 174.7(7) . . . . ?
O15 C39 C114 C75 -4.6(10) . . . . ?
O15 C39 O1 Ti1 171.5(5) . . . . ?
O4 Ti2 O7 C38 -172.1(7) . . . . ?
O4 Ti2 O6 C92 75.6(7) . . . . ?
O4 C45 C78 C112 177.5(6) . . . . ?
O4 C45 C78 C43 -0.2(10) . . . . ?
O8 Ti2 O7 C38 -4.9(7) . . . . ?
O8 Ti2 O6 C92 -101.3(7) . . . . ?
O8 Ti2 O4 C45 -15.4(14) . . . . ?
O18 Ti2 O7 C38 -1.7(14) . . . . ?
O18 Ti2 O6 C92 -20.8(7) . . . . ?
O18 Ti2 O4 C45 -95.9(7) . . . . ?
O3 C113 C52 C29 1.1(10) . . . . ?
O3 C113 C52 C117 177.2(6) . . . . ?
C39 C114 C115 O11 1.1(10) . . . . ?
C39 C114 C115 C7 -178.3(7) . . . . ?
C39 C114 C75 C121 -179.1(7) . . . . ?
N3 C99 C80 N2 -48.9(8) . . . . ?
N3 C99 C80 C128 -174.0(7) . . . . ?
N3 C99 C130 C137 -58.0(12) . . . . ?
N3 C99 C130 C64 117.6(12) . . . . ?
N5 C87 C90 C131 -50.5(11) . . . . ?
N5 C87 C90 C44 133.3(8) . . . . ?
N5 C87 C23 N4 -56.6(9) . . . . ?
N5 C87 C23 C126 179.8(7) . . . . ?
C38 C22 C3 C15 -173.7(8) . . . . ?
C38 C22 C3 C124 5.4(11) . . . . ?
C38 C50 C48 O8 -12.4(11) . . . . ?
C38 C50 C48 O19 168.0(8) . . . . ?
C38 C50 C11 C124 2.0(12) . . . . ?
C35 C66 C37 C36 -121.8(7) . . . . ?
C35 C66 C125 C57 -169.9(8) . . . . ?
C35 C66 C125 C49 6.8(11) . . . . ?
C35 C53 C60 C49 3.0(13) . . . . ?
C35 C53 C74 O10 -8.3(12) . . . . ?
C35 C53 C74 O5 170.2(8) . . . . ?
C112 C86 C13 C105 -1.9(13) . . . . ?
C112 C116 C93 C105 0.8(13) . . . . ?
C66 C35 C53 C60 -0.2(11) . . . . ?
C66 C35 C53 C74 -179.3(7) . . . . ?
C66 C125 C57 C17 -179.4(9) . . . . ?
C66 C125 C49 C60 -4.2(13) . . . . ?
C66 C125 C49 C144 177.2(9) . . . . ?
C77 C67 C86 C112 3.0(12) . . . . ?
C77 C67 C86 C13 179.3(8) . . . . ?
C77 C45 C78 C112 -1.8(10) . . . . ?
C77 C45 C78 C43 -179.5(6) . . . . ?
C19 C22 C3 C15 3.3(12) . . . . ?
C19 C22 C3 C124 -177.6(7) . . . . ?
C19 C7 C115 O11 -1.8(10) . . . . ?
C19 C7 C115 C114 177.6(6) . . . . ?
C19 C7 C41 C121 -177.2(7) . . . . ?
C19 C7 C41 C102 7.3(11) . . . . ?
C22 C38 C50 C48 -179.9(7) . . . . ?
C22 C38 C50 C11 0.3(11) . . . . ?
C22 C19 C7 C115 -118.8(7) . . . . ?
C22 C19 C7 C41 62.7(9) . . . . ?
C22 C3 C15 C138 179.5(9) . . . . ?
C22 C3 C124 C11 -3.2(13) . . . . ?
C22 C3 C124 C134 -179.1(9) . . . . ?
C7 C19 C22 C38 -119.4(7) . . . . ?
C7 C19 C22 C3 63.6(9) . . . . ?
C7 C41 C121 C75 -1.9(12) . . . . ?
C7 C41 C121 C21 178.3(8) . . . . ?
C7 C41 C102 C133 -179.1(8) . . . . ?
C114 C39 O1 Ti1 -9.3(9) . . . . ?
C67 C77 C45 O4 -179.4(7) . . . . ?
C67 C77 C45 C78 -0.1(11) . . . . ?
C67 C77 C6 O12 -177.7(7) . . . . ?
C67 C77 C6 O2 1.2(11) . . . . ?
C67 C86 C13 C105 -178.1(9) . . . . ?
C86 C112 C116 C93 1.7(12) . . . . ?
C86 C112 C78 C45 4.4(10) . . . . ?
C86 C112 C78 C43 -178.0(6) . . . . ?
C86 C13 C105 C93 4.4(15) . . . . ?
C29 C70 C123 C71 -1.8(10) . . . . ?
C29 C70 C123 C5 175.8(7) . . . . ?
C29 C70 C16 C82 -177.5(8) . . . . ?
C115 C7 C41 C121 4.3(11) . . . . ?
C115 C7 C41 C102 -171.2(7) . . . . ?
C115 C114 C75 C121 1.5(11) . . . . ?
C68 C69 C120 C36 -2.3(11) . . . . ?
C68 C69 C120 C118 174.9(7) . . . . ?
C68 C69 C132 C81 -177.6(9) . . . . ?
C68 C28 C72 O18 -175.5(7) . . . . ?
C68 C28 C72 O13 0.0(11) . . . . ?
C68 C28 C92 O6 177.8(7) . . . . ?
C68 C28 C92 C36 0.1(11) . . . . ?
C50 C38 C22 C19 178.9(7) . . . . ?
C50 C38 C22 C3 -4.0(11) . . . . ?
C37 C66 C125 C57 7.7(12) . . . . ?
C37 C66 C125 C49 -175.6(7) . . . . ?
C37 C36 C120 C69 -175.0(7) . . . . ?
C37 C36 C120 C118 8.0(10) . . . . ?
C37 C36 C92 O6 -1.6(10) . . . . ?
C37 C36 C92 C28 176.0(6) . . . . ?
C116 C112 C86 C67 175.2(7) . . . . ?
C116 C112 C86 C13 -1.1(11) . . . . ?
C116 C112 C78 C45 -175.8(7) . . . . ?
C116 C112 C78 C43 1.8(11) . . . . ?
C116 C93 C105 C13 -3.9(14) . . . . ?
C69 C68 C28 C72 178.9(7) . . . . ?
C69 C68 C28 C92 1.0(12) . . . . ?
C45 C77 C67 C86 -0.5(12) . . . . ?
C45 C77 C6 O12 1.1(11) . . . . ?
C45 C77 C6 O2 180.0(7) . . . . ?
C41 C7 C115 O11 176.7(6) . . . . ?
C41 C7 C115 C114 -3.9(10) . . . . ?
C41 C121 C75 C114 -1.0(12) . . . . ?
C41 C121 C21 C106 4.5(16) . . . . ?
C41 C102 C133 C106 -2.9(15) . . . . ?
C117 C71 C123 C70 5.6(10) . . . . ?
C117 C71 C123 C5 -171.9(7) . . . . ?
C20 C118 C120 C36 -179.3(7) . . . . ?
C20 C118 C120 C69 3.6(11) . . . . ?
C20 C81 C132 C69 2.0(15) . . . . ?
C28 C68 C69 C120 0.1(12) . . . . ?
C28 C68 C69 C132 -179.3(8) . . . . ?
C48 C50 C11 C124 -177.8(8) . . . . ?
C118 C20 C81 C132 -4.2(13) . . . . ?
C70 C29 C52 C113 177.2(7) . . . . ?
C70 C29 C52 C117 1.1(11) . . . . ?
C70 C123 C5 C111 2.3(12) . . . . ?
C70 C16 C82 C111 1.1(14) . . . . ?
C89 C71 C123 C70 -179.7(7) . . . . ?
C89 C71 C123 C5 2.8(11) . . . . ?
C53 C35 C66 C37 177.8(7) . . . . ?
C53 C35 C66 C125 -4.6(11) . . . . ?
C53 C60 C49 C125 -0.8(14) . . . . ?
C53 C60 C49 C144 177.8(9) . . . . ?
C120 C36 C37 C66 61.4(9) . . . . ?
C120 C36 C92 O6 -180.0(6) . . . . ?
C120 C36 C92 C28 -2.3(10) . . . . ?
C120 C69 C132 C81 3.0(14) . . . . ?
C71 C117 C52 C113 -173.2(6) . . . . ?
C71 C117 C52 C29 2.9(10) . . . . ?
C71 C89 C71 C117 -127.5(6) 2_556 . . . ?
C71 C89 C71 C123 57.8(6) 2_556 . . . ?
C71 C123 C5 C111 179.9(8) . . . . ?
C52 C29 C70 C123 -1.6(11) . . . . ?
C52 C29 C70 C16 178.7(7) . . . . ?
C52 C117 C71 C89 179.0(6) . . . . ?
C52 C117 C71 C123 -6.2(10) . . . . ?
C60 C53 C74 O10 172.6(7) . . . . ?
C60 C53 C74 O5 -8.9(12) . . . . ?
C60 C49 C144 C119 -174.0(11) . . . . ?
C121 C41 C102 C133 5.2(12) . . . . ?
C121 C21 C106 C133 -1.9(18) . . . . ?
C72 C28 C92 O6 0.0(11) . . . . ?
C72 C28 C92 C36 -177.7(7) . . . . ?
C75 C114 C115 O11 -179.6(6) . . . . ?
C75 C114 C115 C7 1.1(11) . . . . ?
C75 C121 C21 C106 -175.3(10) . . . . ?
C10 P2 C122 P4 73.1(5) . . . . ?
C10 P2 C127 C42 -67.3(7) . . . . ?
C10 P2 C127 C31 115.9(8) . . . . ?
C10 C96 C8 C100 -0.5(15) . . . . ?
C10 C55 C30 C100 -0.6(13) . . . . ?
C122 P2 C10 C96 53.2(8) . . . . ?
C122 P2 C10 C55 -126.9(6) . . . . ?
C122 P2 C127 C42 -177.1(7) . . . . ?
C122 P2 C127 C31 6.1(9) . . . . ?
C122 P4 C63 C4 9.6(10) . . . . ?
C122 P4 C63 C110 -172.0(8) . . . . ?
C122 P4 C95 C25 114.2(7) . . . . ?
C122 P4 C95 C94 -65.1(8) . . . . ?
C3 C15 C138 C141 -0.4(17) . . . . ?
C3 C124 C11 C50 -0.5(13) . . . . ?
C3 C124 C134 C141 -0.5(16) . . . . ?
C15 C3 C124 C11 175.9(8) . . . . ?
C15 C3 C124 C134 0.0(13) . . . . ?
C15 C138 C141 C134 -0.2(18) . . . . ?
C6 C77 C67 C86 178.3(7) . . . . ?
C6 C77 C45 O4 1.7(11) . . . . ?
C6 C77 C45 C78 -179.0(7) . . . . ?
C123 C70 C16 C82 2.8(13) . . . . ?
C123 C5 C111 C82 1.6(15) . . . . ?
C73 P3 C129 C54 122.5(7) . . . . ?
C73 P3 C129 C104 -61.1(9) . . . . ?
C73 P3 C101 P5 -178.1(5) . . . . ?
C73 C108 C24 C98 -1.8(18) . . . . ?
C92 C36 C37 C66 -116.9(7) . . . . ?
C92 C36 C120 C69 3.4(10) . . . . ?
C92 C36 C120 C118 -173.7(7) . . . . ?
C92 C28 C72 O18 2.3(11) . . . . ?
C92 C28 C72 O13 177.7(7) . . . . ?
C63 P4 C122 P2 166.0(4) . . . . ?
C63 P4 C95 C25 -136.5(7) . . . . ?
C63 P4 C95 C94 44.2(8) . . . . ?
C63 C4 C148 C34 2(2) . . . . ?
C63 C110 C103 C34 0(2) . . . . ?
C124 C3 C15 C138 0.4(14) . . . . ?
C124 C134 C141 C138 0.6(18) . . . . ?
C74 C53 C60 C49 -177.8(8) . . . . ?
C11 C50 C48 O8 167.4(7) . . . . ?
C11 C50 C48 O19 -12.2(11) . . . . ?
C11 C124 C134 C141 -176.5(10) . . . . ?
C125 C66 C37 C36 60.7(9) . . . . ?
C125 C57 C17 C119 -0.2(17) . . . . ?
C125 C49 C144 C119 4.6(16) . . . . ?
C78 C112 C86 C67 -4.9(11) . . . . ?
C78 C112 C86 C13 178.7(7) . . . . ?
C78 C112 C116 C93 -178.2(8) . . . . ?
C78 C43 C78 C112 62.5(6) 2_556 . . . ?
C78 C43 C78 C45 -119.9(6) 2_556 . . . ?
C81 C20 C118 C120 1.3(12) . . . . ?
C126 C84 C14 C9 2.1(17) . . . . ?
C126 C18 C12 C9 -1.6(17) . . . . ?
C84 C126 C23 N4 -52.4(10) . . . . ?
C84 C126 C23 C87 71.5(11) . . . . ?
C84 C126 C18 C12 0.2(15) . . . . ?
C84 C14 C9 C12 -3.7(19) . . . . ?
C5 C111 C82 C16 -3.4(15) . . . . ?
C87 C90 C131 C83 -176.6(10) . . . . ?
C87 C90 C44 C145 175.7(10) . . . . ?
C127 P2 C10 C96 -56.9(8) . . . . ?
C127 P2 C10 C55 123.0(6) . . . . ?
C127 P2 C122 P4 -177.0(4) . . . . ?
C127 C31 C76 C135 -1.2(16) . . . . ?
C90 C87 C23 N4 -178.9(7) . . . . ?
C90 C87 C23 C126 57.5(10) . . . . ?
C90 C131 C83 C91 0.4(18) . . . . ?
C90 C44 C145 C91 1.9(19) . . . . ?
C95 P4 C122 P2 -85.8(5) . . . . ?
C95 P4 C63 C4 -98.9(10) . . . . ?
C95 P4 C63 C110 79.4(9) . . . . ?
C95 C25 C46 C61 -2.3(17) . . . . ?
C95 C94 C62 C61 -0.8(17) . . . . ?
C128 C47 C40 C97 0.4(16) . . . . ?
C128 C136 C26 C97 -0.7(15) . . . . ?
C96 C10 C55 C30 0.3(12) . . . . ?
C96 C8 C100 C30 0.2(15) . . . . ?
C55 C10 C96 C8 0.3(13) . . . . ?
C55 C30 C100 C8 0.4(14) . . . . ?
C99 C130 C137 C65 178.7(11) . . . . ?
C99 C130 C64 C149 -177.4(16) . . . . ?
C129 P3 C73 C108 -89.1(8) . . . . ?
C129 P3 C73 C142 90.1(9) . . . . ?
C129 P3 C101 P5 72.1(6) . . . . ?
C129 C54 C146 C56 1.0(15) . . . . ?
C129 C104 C109 C56 -1.0(17) . . . . ?
C102 C41 C121 C75 173.9(8) . . . . ?
C102 C41 C121 C21 -5.9(12) . . . . ?
C102 C133 C106 C21 1.1(17) . . . . ?
C80 C128 C47 C40 -178.6(9) . . . . ?
C80 C128 C136 C26 178.7(8) . . . . ?
C80 C99 C130 C137 66.8(12) . . . . ?
C80 C99 C130 C64 -117.6(12) . . . . ?
C130 C99 C80 N2 -173.5(7) . . . . ?
C130 C99 C80 C128 61.4(9) . . . . ?
C130 C137 C65 C79 -1(2) . . . . ?
C130 C64 C149 C79 -2(3) . . . . ?
C108 C73 C142 C140 -3.9(16) . . . . ?
C2 C135 C76 C31 1.0(15) . . . . ?
C131 C90 C44 C145 -0.6(16) . . . . ?
C131 C83 C91 C145 1(2) . . . . ?
C98 C140 C142 C73 1.4(18) . . . . ?
C16 C70 C123 C71 177.9(7) . . . . ?
C16 C70 C123 C5 -4.5(11) . . . . ?
C132 C69 C120 C36 177.1(7) . . . . ?
C132 C69 C120 C118 -5.6(11) . . . . ?
C23 C126 C84 C14 178.6(9) . . . . ?
C23 C126 C18 C12 -178.8(9) . . . . ?
C23 C87 C90 C131 71.3(11) . . . . ?
C23 C87 C90 C44 -104.9(10) . . . . ?
C57 C125 C49 C60 172.6(9) . . . . ?
C57 C125 C49 C144 -6.0(13) . . . . ?
C57 C17 C119 C144 -1.4(19) . . . . ?
C21 C121 C75 C114 178.7(8) . . . . ?
C47 C128 C80 N2 124.5(9) . . . . ?
C47 C128 C80 C99 -110.8(9) . . . . ?
C47 C128 C136 C26 0.0(14) . . . . ?
C47 C40 C97 C26 -1.1(17) . . . . ?
C42 C127 C31 C76 -0.2(14) . . . . ?
C42 C2 C135 C76 0.5(15) . . . . ?
C134 C124 C11 C50 175.3(9) . . . . ?
C49 C125 C57 C17 3.9(14) . . . . ?
C49 C144 C119 C17 -0.9(19) . . . . ?
C31 C127 C42 C2 1.8(14) . . . . ?
C54 C129 C104 C109 0.0(15) . . . . ?
C54 C146 C56 C109 -2.0(17) . . . . ?
C135 C2 C42 C127 -2.0(15) . . . . ?
C101 P3 C73 C108 161.3(8) . . . . ?
C101 P3 C73 C142 -19.5(10) . . . . ?
C101 P3 C129 C54 -130.7(7) . . . . ?
C101 P3 C129 C104 45.6(9) . . . . ?
C101 P5 C88 C59 110.3(8) . . . . ?
C101 P5 C88 C139 -64.4(9) . . . . ?
C101 P5 C85 C33 139.3(5) . . . . ?
C101 P5 C85 C107 -50.7(6) . . . . ?
C18 C126 C84 C14 -0.4(14) . . . . ?
C18 C126 C23 N4 126.6(8) . . . . ?
C18 C126 C23 C87 -109.5(9) . . . . ?
C136 C128 C80 N2 -54.2(10) . . . . ?
C136 C128 C80 C99 70.5(10) . . . . ?
C136 C128 C47 C40 0.2(14) . . . . ?
C136 C26 C97 C40 1.3(17) . . . . ?
C44 C90 C131 C83 -0.5(16) . . . . ?
C44 C145 C91 C83 -2(2) . . . . ?
C59 C88 C139 C27 1.7(16) . . . . ?
C59 C58 C147 C27 4(2) . . . . ?
C25 C95 C94 C62 0.2(14) . . . . ?
C137 C130 C64 C149 -2(2) . . . . ?
C137 C65 C79 C149 -2(3) . . . . ?
C24 C98 C140 C142 0.9(18) . . . . ?
C88 P5 C101 P3 -87.1(6) . . . . ?
C88 P5 C85 C33 27.8(7) . . . . ?
C88 P5 C85 C107 -162.2(6) . . . . ?
C88 C59 C58 C147 -3.7(16) . . . . ?
C88 C139 C27 C147 -1.5(19) . . . . ?
C94 C95 C25 C46 1.3(15) . . . . ?
C139 C27 C147 C58 -1(2) . . . . ?
C104 C129 C54 C146 0.0(13) . . . . ?
C104 C109 C56 C146 2.0(18) . . . . ?
C140 C98 C24 C108 -0.6(19) . . . . ?
C4 C63 C110 C103 2.2(18) . . . . ?
C14 C9 C12 C18 3.4(19) . . . . ?
C46 C61 C62 C94 0(2) . . . . ?
C142 C73 C108 C24 4.0(16) . . . . ?
C58 C59 C88 P5 -174.0(8) . . . . ?
C58 C59 C88 C139 1.0(16) . . . . ?
C33 C32 C143 C51 0.0 . . . . ?
C32 C33 C85 P5 169.9(7) . . . . ?
C32 C33 C85 C107 0.0 . . . . ?
C32 C143 C51 C107 0.0 . . . . ?
C143 C51 C107 C85 0.0 . . . . ?
C51 C107 C85 P5 -169.9(7) . . . . ?
C51 C107 C85 C33 0.0 . . . . ?
C85 P5 C101 P3 155.4(5) . . . . ?
C85 P5 C88 C59 -139.2(8) . . . . ?
C85 P5 C88 C139 46.1(10) . . . . ?
C85 C33 C32 C143 0.0 . . . . ?
C62 C61 C46 C25 2(2) . . . . ?
C110 C63 C4 C148 -3.2(17) . . . . ?
C65 C79 C149 C64 4(4) . . . . ?
C148 C34 C103 C110 -1(2) . . . . ?
C103 C34 C148 C4 0(2) . . . . ?
C64 C130 C137 C65 3.1(19) . . . . ?
O1 Ti1 O9 C117 -18.1(12) . . . . ?
O1 Ti1 O11 C115 -24.7(6) . . . . ?
O1 C39 C114 C115 -4.4(11) . . . . ?
O1 C39 C114 C75 176.2(7) . . . . ?
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 -0.362 -0.231 -0.453 12859.0 3669.3 ?
2 0.250 0.187 0.500 567.7 48.6 ?
3 0.250 0.313 1.000 567.7 54.5 ?
4 -0.250 0.687 0.000 567.7 48.6 ?
5 -0.250 0.813 0.500 567.7 54.5 ?
