# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_PTC-202_sq
_database_code_depnum_ccdc_archive 'CCDC 1909872'
loop_
_audit_author_name
_audit_author_address
'Yan-Ping He'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Ag H6 N2), 1(C138 H72 O36 Ti4)'
_chemical_formula_sum            'C138 H90 Ag3 N6 O36 Ti4'
_chemical_formula_weight         2923.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Ag O N C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   25.8813(8)
_cell_length_b                   25.8813(8)
_cell_length_c                   71.8067(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41655(3)
_cell_formula_units_Z            11.99988
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      61.4010
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17724
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            22070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -61.50   0.75    0.82    --    0.00 178.00   0.00   34
  2  ω    -83.00 -38.00   0.75    0.82    --    0.00 178.00 -60.00   60
  3  ω    123.00 149.25   0.75    9.79    --   81.82 105.00 -86.00   35
  4  ω    120.00 154.50   0.75    9.79    --   81.82 125.00 -30.00   46
  5  ω     97.00 144.25   0.75    9.79    --   81.82 125.00 120.00   63
  6  ω     94.00 131.50   0.75    9.79    --   81.82 125.00-120.00   50
  7  ω     29.00 109.25   0.75    9.79    --   81.82 -94.00 -30.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422031000
_diffrn_orient_matrix_UB_12      -0.0056181000
_diffrn_orient_matrix_UB_13      0.0139509000
_diffrn_orient_matrix_UB_21      -0.0129115000
_diffrn_orient_matrix_UB_22      -0.0589397000
_diffrn_orient_matrix_UB_23      -0.0092462000
_diffrn_orient_matrix_UB_31      0.0527107000
_diffrn_orient_matrix_UB_32      0.0348098000
_diffrn_orient_matrix_UB_33      -0.0134304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5042
_reflns_number_total             6665
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1061P)²+413.1143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 Ag1-N2
 2.1 with sigma of 0.002
 Ag1-N1
 2.1 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Ag1A)=1-FVAR(1)
 Sof(Ag1)=FVAR(1)
5.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C38(H38), C29(H29), C16(H16), C18(H18), C34(H34),
 C17(H17), C39(H39), C43(H43), C31(H31), C32(H32), C3(H3), C30(H30), C41(H41),
 C7(H7), C8(H8), C5(H5), C6(H6), C40(H40)
5.d Fitted hexagon refined as free rotating group:
 C7(C8,C9,C4,C5,C6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.60654(10) 0.51866(12) 0.67805(5) 0.1274(9) Uani 0.685(17) 1 d D . . A
1
Ti1 Ti 0.44126(5) 0.26392(6) 0.74237(2) 0.0664(4) Uani 1 1 d . . . . .
Ti2 Ti 0.666667 0.333333 0.64093(3) 0.0966(9) Uani 1 3 d S T P . .
O4 O 0.74288(19) 0.5145(2) 0.74997(6) 0.0613(11) Uani 1 1 d . . . . .
O9 O 0.45659(18) 0.26169(19) 0.71690(6) 0.0603(11) Uani 1 1 d . . . . .
O1 O 0.50374(19) 0.3407(2) 0.74500(6) 0.0594(11) Uani 1 1 d . . . . .
O10 O 0.6027(3) 0.3274(3) 0.65476(5) 0.0799(15) Uani 1 1 d . . . . .
O3 O 0.3652(2) 0.3644(3) 0.72725(8) 0.0888(16) Uani 1 1 d . . . . .
O2 O 0.3913(2) 0.3016(3) 0.73804(8) 0.0822(15) Uani 1 1 d . . . . .
O8 O 0.3665(2) 0.1879(3) 0.73795(9) 0.0865(15) Uani 1 1 d . . . . .
O5 O 0.8389(2) 0.5875(2) 0.76853(8) 0.0866(16) Uani 1 1 d . . . . .
C14 C 0.5859(3) 0.4992(3) 0.73392(8) 0.0575(16) Uani 1 1 d . . . . .
C13 C 0.5734(3) 0.4422(3) 0.74063(7) 0.0554(15) Uani 1 1 d . . . . .
C26 C 0.4320(3) 0.2239(3) 0.70323(9) 0.0579(16) Uani 1 1 d . . . . .
C22 C 0.5149(3) 0.3952(3) 0.73962(8) 0.0548(15) Uani 1 1 d . . . . .
C10 C 0.6521(3) 0.4626(3) 0.76581(8) 0.0560(15) Uani 1 1 d . . . . .
O7 O 0.2889(3) 0.1145(3) 0.72420(10) 0.125(3) Uani 1 1 d . . . . .
O11 O 0.6509(4) 0.3851(4) 0.62373(7) 0.130(3) Uani 1 1 d . . . . .
O12 O 0.6140(4) 0.4361(3) 0.61068(7) 0.127(3) Uani 1 1 d . . . . .
C11 C 0.7121(3) 0.5034(3) 0.76591(8) 0.0585(16) Uani 1 1 d . . . . .
C21 C 0.4673(3) 0.4033(3) 0.73309(9) 0.0637(17) Uani 1 1 d . . . . .
C15 C 0.6446(4) 0.5487(3) 0.73334(8) 0.0637(17) Uani 1 1 d . . . . .
H15 H 0.676121 0.544748 0.737882 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6217(3) 0.4312(3) 0.74773(8) 0.0534(14) Uani 1 1 d . . . . .
H12A H 0.652014 0.443329 0.738154 0.064 Uiso 1 1 calc R . . . .
H12B H 0.604645 0.388586 0.749550 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5219(3) 0.2944(3) 0.68395(8) 0.0590(16) Uani 1 1 d . . . . .
H35A H 0.531869 0.315415 0.695759 0.071 Uiso 1 1 calc R . . . .
H35B H 0.552072 0.283531 0.681459 0.071 Uiso 1 1 calc R . . . .
C27 C 0.4616(3) 0.2366(3) 0.68621(10) 0.0642(18) Uani 1 1 d . . . . .
C37 C 0.4917(4) 0.3657(3) 0.66936(9) 0.0684(19) Uani 1 1 d . . . . .
C20 C 0.4800(4) 0.4586(4) 0.72725(9) 0.0693(19) Uani 1 1 d . . . . .
H20 H 0.449167 0.464500 0.723256 0.083 Uiso 1 1 calc R . . . .
C19 C 0.5388(4) 0.5069(3) 0.72715(8) 0.0635(17) Uani 1 1 d . . . . .
C36 C 0.5261(3) 0.3373(3) 0.66894(8) 0.0627(18) Uani 1 1 d . . . . .
O6 O 0.8295(3) 0.6041(4) 0.79810(11) 0.155(4) Uani 1 1 d . . . . .
C38 C 0.4524(3) 0.3581(3) 0.68438(11) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.449317 0.333842 0.694366 0.086 Uiso 1 1 calc R . . . .
C45 C 0.5675(4) 0.3515(3) 0.65476(9) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.3789(4) 0.1410(3) 0.67459(13) 0.080(2) Uani 1 1 d . . . . .
C23 C 0.4041(3) 0.3540(4) 0.73265(10) 0.074(2) Uani 1 1 d . . . . .
C28 C 0.4367(3) 0.1946(3) 0.67155(11) 0.0683(18) Uani 1 1 d . . . . .
C24 C 0.3423(4) 0.1579(4) 0.72386(13) 0.079(2) Uani 1 1 d . . . . .
C25 C 0.3748(3) 0.1707(3) 0.70573(12) 0.074(2) Uani 1 1 d . . . . .
C29 C 0.4670(4) 0.2016(4) 0.65471(12) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.504588 0.234643 0.652854 0.103 Uiso 1 1 calc R . . . .
C2 C 0.7419(3) 0.5346(4) 0.78257(10) 0.077(2) Uani 1 1 d . . . . .
C16 C 0.6555(4) 0.6022(4) 0.72618(10) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.694563 0.633826 0.725658 0.093 Uiso 1 1 calc R . . . .
N1 N 0.6229(3) 0.4607(3) 0.69416(8) 0.116(3) Uani 1 1 d D . . . .
H1A H 0.599753 0.448683 0.704234 0.139 Uiso 1 1 d R . . A .
H1B H 0.615053 0.429203 0.687164 0.139 Uiso 1 1 d R . . . .
H1C H 0.661033 0.479143 0.697624 0.139 Uiso 1 1 d R . . . .
C44 C 0.5729(4) 0.3914(4) 0.63998(9) 0.087(2) Uani 1 1 d . U . . .
C18 C 0.5519(5) 0.5636(4) 0.72006(10) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.521055 0.568908 0.715661 0.099 Uiso 1 1 calc R . . . .
C42 C 0.4950(5) 0.4041(4) 0.65466(11) 0.091(3) Uani 1 1 d . . . . .
C34 C 0.3509(4) 0.1328(4) 0.69152(13) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.313471 0.099209 0.693133 0.099 Uiso 1 1 calc R . . . .
C17 C 0.6090(5) 0.6102(4) 0.71962(12) 0.093(3) Uani 1 1 d . . . . .
H17 H 0.617035 0.647037 0.715004 0.111 Uiso 1 1 calc R . . . .
C39 C 0.4194(4) 0.3855(3) 0.68441(12) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.395487 0.380956 0.694656 0.101 Uiso 1 1 calc R . . . .
C1 C 0.8069(4) 0.5783(4) 0.78319(13) 0.096(3) Uani 1 1 d . . . . .
C43 C 0.5367(5) 0.4151(4) 0.64030(11) 0.103(3) Uani 1 1 d . . . . .
H43 H 0.539403 0.440066 0.630560 0.124 Uiso 1 1 calc R . . . .
C46 C 0.6161(6) 0.4056(5) 0.62353(11) 0.102(3) Uani 1 1 d . U . . .
C31 C 0.3822(5) 0.1093(4) 0.64375(16) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.363430 0.082222 0.634125 0.120 Uiso 1 1 calc R . . . .
C32 C 0.3542(5) 0.1008(4) 0.65984(16) 0.102(3) Uani 1 1 d . . . . .
H32 H 0.316854 0.067018 0.661364 0.123 Uiso 1 1 calc R . . . .
C3 C 0.7101(4) 0.5247(5) 0.79829(10) 0.100(3) Uani 1 1 d . . . . .
H3 H 0.729199 0.545703 0.809027 0.120 Uiso 1 1 calc R . . . .
C30 C 0.4403(5) 0.1588(5) 0.64079(15) 0.107(3) Uani 1 1 d . . . . .
H30 H 0.460278 0.162474 0.629675 0.128 Uiso 1 1 calc R . . . .
C41 C 0.4587(6) 0.4301(5) 0.65510(15) 0.120(4) Uani 1 1 d . . . . .
H41 H 0.460982 0.454673 0.645318 0.144 Uiso 1 1 calc R . . . .
C7 C 0.5301(2) 0.3949(3) 0.80123(7) 0.117(4) Uani 1 1 d . . . . .
H7 H 0.490226 0.365285 0.802016 0.140 Uiso 1 1 calc R . . . .
C8 C 0.5606(2) 0.4052(2) 0.78447(5) 0.081(2) Uani 1 1 d G . . . .
H8 H 0.541137 0.382371 0.774048 0.097 Uiso 1 1 calc R . . . .
C9 C 0.6202(2) 0.4495(3) 0.78329(5) 0.071(2) Uani 1 1 d G . . . .
C4 C 0.6492(2) 0.4836(3) 0.79887(7) 0.094(3) Uani 1 1 d G . . . .
C5 C 0.6187(3) 0.4734(4) 0.81562(5) 0.148(6) Uani 1 1 d G . . . .
H5 H 0.638195 0.496190 0.826046 0.177 Uiso 1 1 calc R . . . .
C6 C 0.5592(3) 0.4290(4) 0.81680(5) 0.158(6) Uani 1 1 d G . . . .
H6 H 0.538755 0.422194 0.828016 0.190 Uiso 1 1 calc R . . . .
C40 C 0.4204(6) 0.4206(5) 0.66933(16) 0.115(3) Uani 1 1 d . . . . .
H40 H 0.395524 0.436837 0.669097 0.138 Uiso 1 1 calc R . . . .
N2 N 0.5903(5) 0.5802(4) 0.66394(16) 0.197(6) Uani 1 1 d D . . . .
H2A H 0.553656 0.562250 0.659179 0.236 Uiso 1 1 d R . . A .
H2B H 0.616886 0.595330 0.654769 0.236 Uiso 1 1 d R . . . .
H2C H 0.594956 0.609420 0.671549 0.236 Uiso 1 1 d R . . . .
Ag1A Ag 0.6043(3) 0.5296(6) 0.68221(17) 0.166(3) Uani 0.315(17) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.099(2) . ?
Ag1 N2 2.099(2) . ?
Ti1 O4 1.873(4) 2_655 ?
Ti1 O9 1.878(5) . ?
Ti1 O1 1.841(5) . ?
Ti1 O2 1.995(5) . ?
Ti1 O8 1.978(6) . ?
Ti1 O5 1.987(5) 2_655 ?
Ti2 O10 1.870(6) 2_655 ?
Ti2 O10 1.869(6) . ?
Ti2 O10 1.870(6) 3_665 ?
Ti2 O11 2.009(8) 3_665 ?
Ti2 O11 2.009(8) . ?
Ti2 O11 2.009(8) 2_655 ?
O4 C11 1.341(7) . ?
O9 C26 1.306(8) . ?
O1 C22 1.346(8) . ?
O10 C45 1.339(10) . ?
O3 C23 1.229(9) . ?
O2 C23 1.283(10) . ?
O8 C24 1.237(10) . ?
O5 C1 1.285(11) . ?
C14 C13 1.425(9) . ?
C14 C15 1.415(10) . ?
C14 C19 1.418(10) . ?
C13 C22 1.390(10) . ?
C13 C12 1.505(9) . ?
C26 C27 1.392(10) . ?
C26 C25 1.442(10) . ?
C22 C21 1.428(9) . ?
C10 C11 1.373(10) . ?
C10 C12 1.525(9) . ?
C10 C9 1.447(7) . ?
O7 C24 1.272(10) . ?
O11 C46 1.253(13) . ?
O12 C46 1.234(11) . ?
C11 C2 1.433(9) . ?
C21 C20 1.365(10) . ?
C21 C23 1.490(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C27 1.538(9) . ?
C35 C36 1.513(9) . ?
C27 C28 1.416(10) . ?
C37 C36 1.408(11) . ?
C37 C38 1.428(11) . ?
C37 C42 1.423(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.404(11) . ?
C19 C18 1.425(11) . ?
C36 C45 1.388(11) . ?
O6 C1 1.243(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.355(11) . ?
C45 C44 1.437(11) . ?
C33 C28 1.460(11) . ?
C33 C34 1.377(12) . ?
C33 C32 1.396(12) . ?
C28 C29 1.403(12) . ?
C24 C25 1.495(12) . ?
C25 C34 1.334(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(11) . ?
C2 C1 1.487(12) . ?
C2 C3 1.344(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(13) . ?
N1 H1A 0.8901 . ?
N1 H1B 0.8901 . ?
N1 H1C 0.8902 . ?
N1 Ag1A 2.238(13) . ?
C44 C43 1.353(14) . ?
C44 C46 1.540(14) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(13) . ?
C42 C43 1.415(15) . ?
C42 C41 1.403(15) . ?
C34 H34 0.9300 . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.405(13) . ?
C43 H43 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.323(14) . ?
C31 C30 1.420(15) . ?
C32 H32 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.393(11) . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.357(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C40 H40 0.9300 . ?
N2 H2A 0.8904 . ?
N2 H2B 0.8888 . ?
N2 H2C 0.8913 . ?
N2 Ag1A 2.010(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 175.4(4) . . ?
O4 Ti1 O9 94.48(19) 2_655 . ?
O4 Ti1 O2 172.0(2) 2_655 . ?
O4 Ti1 O8 95.3(2) 2_655 . ?
O4 Ti1 O5 85.2(2) 2_655 2_655 ?
O9 Ti1 O2 93.5(2) . . ?
O9 Ti1 O8 86.0(2) . . ?
O9 Ti1 O5 169.5(2) . 2_655 ?
O1 Ti1 O4 94.4(2) . 2_655 ?
O1 Ti1 O9 92.76(19) . . ?
O1 Ti1 O2 85.5(2) . . ?
O1 Ti1 O8 170.2(2) . . ?
O1 Ti1 O5 97.7(2) . 2_655 ?
O8 Ti1 O2 84.9(2) . . ?
O8 Ti1 O5 83.6(3) . 2_655 ?
O5 Ti1 O2 86.9(2) 2_655 . ?
O10 Ti2 O10 94.4(2) 2_655 3_665 ?
O10 Ti2 O10 94.4(2) . 3_665 ?
O10 Ti2 O10 94.4(2) 2_655 . ?
O10 Ti2 O11 94.4(3) 2_655 3_665 ?
O10 Ti2 O11 94.4(3) . 2_655 ?
O10 Ti2 O11 85.1(3) . . ?
O10 Ti2 O11 171.2(3) . 3_665 ?
O10 Ti2 O11 171.2(3) 2_655 . ?
O10 Ti2 O11 85.1(3) 3_665 3_665 ?
O10 Ti2 O11 94.4(3) 3_665 . ?
O10 Ti2 O11 85.1(3) 2_655 2_655 ?
O10 Ti2 O11 171.2(3) 3_665 2_655 ?
O11 Ti2 O11 86.2(3) 3_665 . ?
O11 Ti2 O11 86.2(3) 3_665 2_655 ?
O11 Ti2 O11 86.2(3) 2_655 . ?
C11 O4 Ti1 137.3(4) . 3_665 ?
C26 O9 Ti1 136.4(4) . . ?
C22 O1 Ti1 135.6(4) . . ?
C45 O10 Ti2 138.0(5) . . ?
C23 O2 Ti1 132.5(5) . . ?
C24 O8 Ti1 133.7(5) . . ?
C1 O5 Ti1 135.1(5) . 3_665 ?
C15 C14 C13 122.2(6) . . ?
C15 C14 C19 118.2(6) . . ?
C19 C14 C13 119.6(7) . . ?
C14 C13 C12 122.0(6) . . ?
C22 C13 C14 118.3(6) . . ?
C22 C13 C12 119.7(6) . . ?
O9 C26 C27 118.6(6) . . ?
O9 C26 C25 120.3(6) . . ?
C27 C26 C25 121.1(7) . . ?
O1 C22 C13 118.2(6) . . ?
O1 C22 C21 119.9(6) . . ?
C13 C22 C21 122.0(6) . . ?
C11 C10 C12 119.9(5) . . ?
C11 C10 C9 118.0(5) . . ?
C9 C10 C12 122.1(6) . . ?
C46 O11 Ti2 135.9(6) . . ?
O4 C11 C10 118.8(5) . . ?
O4 C11 C2 119.8(6) . . ?
C10 C11 C2 121.4(6) . . ?
C22 C21 C23 122.7(7) . . ?
C20 C21 C22 118.8(7) . . ?
C20 C21 C23 118.5(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C13 C12 C10 116.3(5) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C10 C12 H12A 108.2 . . ?
C10 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
H35A C35 H35B 107.3 . . ?
C27 C35 H35A 108.0 . . ?
C27 C35 H35B 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C36 C35 C27 117.0(5) . . ?
C26 C27 C35 119.6(6) . . ?
C26 C27 C28 119.0(6) . . ?
C28 C27 C35 121.4(7) . . ?
C36 C37 C38 122.5(6) . . ?
C36 C37 C42 121.0(8) . . ?
C42 C37 C38 116.5(8) . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.3(7) . . ?
C19 C20 H20 119.3 . . ?
C14 C19 C18 119.2(8) . . ?
C20 C19 C14 119.9(6) . . ?
C20 C19 C18 120.8(7) . . ?
C37 C36 C35 122.4(7) . . ?
C45 C36 C35 118.6(7) . . ?
C45 C36 C37 118.8(7) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(7) . . ?
C39 C38 H38 119.3 . . ?
O10 C45 C36 119.5(6) . . ?
O10 C45 C44 119.4(8) . . ?
C36 C45 C44 121.1(9) . . ?
C34 C33 C28 119.3(7) . . ?
C34 C33 C32 123.0(9) . . ?
C32 C33 C28 117.7(10) . . ?
O3 C23 O2 121.3(8) . . ?
O3 C23 C21 119.3(8) . . ?
O2 C23 C21 119.4(7) . . ?
C27 C28 C33 118.4(7) . . ?
C29 C28 C27 122.0(7) . . ?
C29 C28 C33 119.5(7) . . ?
O8 C24 O7 121.5(8) . . ?
O8 C24 C25 121.4(7) . . ?
O7 C24 C25 117.0(9) . . ?
C26 C25 C24 121.0(7) . . ?
C34 C25 C26 119.0(8) . . ?
C34 C25 C24 120.0(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 H29 120.2 . . ?
C11 C2 C1 122.6(7) . . ?
C3 C2 C11 119.2(7) . . ?
C3 C2 C1 118.2(7) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
Ag1 N1 H1A 110.9 . . ?
Ag1 N1 H1B 107.9 . . ?
Ag1 N1 H1C 109.6 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.4 . . ?
H1B N1 H1C 109.5 . . ?
Ag1A N1 H1A 102.4 . . ?
Ag1A N1 H1B 118.1 . . ?
Ag1A N1 H1C 107.6 . . ?
C45 C44 C46 122.5(10) . . ?
C43 C44 C45 118.2(9) . . ?
C43 C44 C46 119.3(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.9(8) . . ?
C17 C18 H18 119.5 . . ?
C43 C42 C37 117.1(9) . . ?
C41 C42 C37 119.9(9) . . ?
C41 C42 C43 123.1(9) . . ?
C33 C34 H34 118.4 . . ?
C25 C34 C33 123.1(8) . . ?
C25 C34 H34 118.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5(10) . . ?
C40 C39 H39 119.2 . . ?
O5 C1 C2 119.8(7) . . ?
O6 C1 O5 121.3(9) . . ?
O6 C1 C2 118.9(9) . . ?
C44 C43 C42 123.5(7) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
O11 C46 C44 118.7(8) . . ?
O12 C46 O11 123.4(10) . . ?
O12 C46 C44 117.9(12) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.7(8) . . ?
C30 C31 H31 119.1 . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 122.0(10) . . ?
C31 C32 H32 119.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C29 C30 C31 119.3(10) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C42 C41 H41 118.9 . . ?
C40 C41 C42 122.2(9) . . ?
C40 C41 H41 118.9 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 121.0(4) . . ?
C4 C9 C10 119.0(4) . . ?
C4 C9 C8 120.0 . . ?
C9 C4 C3 120.5(4) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(10) . . ?
C41 C40 H40 120.8 . . ?
Ag1 N2 H2A 110.8 . . ?
Ag1 N2 H2B 106.7 . . ?
Ag1 N2 H2C 110.8 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Ag1A N2 H2A 113.7 . . ?
Ag1A N2 H2B 114.8 . . ?
Ag1A N2 H2C 99.3 . . ?
N2 Ag1A N1 161.8(10) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 460 116 ' '
2 -0.333 0.333 0.083 999 271 ' '
3 0.000 1.000 0.250 1028 273 ' '
4 0.000 0.000 0.500 460 116 ' '
5 0.333 0.666 0.417 996 271 ' '
6 -0.333 0.333 0.583 999 271 ' '
7 0.000 0.000 0.750 1028 273 ' '
8 0.333 0.666 0.917 996 271 ' '
9 0.333 0.667 0.167 435 116 ' '
10 0.333 0.667 0.667 435 116 ' '
11 0.667 0.333 0.333 436 116 ' '
12 0.667 0.333 0.833 436 116 ' '

_platon_squeeze_void_probe_radius 1.20
_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 3.609
_oxdiff_exptl_absorpt_empirical_full_min 0.590
# start Validation Reply Form
_vrf_THETM01_PTC-202_sq          
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5555
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT023_PTC-202_sq          
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.56 Ang-1 
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-203_sq
_database_code_depnum_ccdc_archive 'CCDC 1909873'
loop_
_audit_author_name
_audit_author_address
'Yan-Ping He'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(Ag H6 N2), 1(C138 H72 O36 Ti4), 1(C4 H12 N1), 0.75(H4 O2)'
_chemical_formula_sum            'C142 H105 Ag3 N7 O37.50 Ti4'
_chemical_formula_weight         3024.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Ag o n c'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   26.338(2)
_cell_length_b                   26.338(2)
_cell_length_c                   71.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     42931(7)
_cell_formula_units_Z            11.999999
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      53.2260
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             18420
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            21261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  96.75   0.75    6.07    --   41.54-125.00 -90.00   93
  2  ω     27.00  96.75   0.75    6.07    --   41.54-125.00 120.00   93
  3  ω     36.00 132.00   0.75   24.29    --  108.86 -45.00 -30.00  128
  4  ω    110.00 174.50   0.75   24.29    --  108.86  77.00   0.00   86
  5  ω    139.00 177.25   0.75   24.29    --  108.86  77.00-120.00   51
  6  ω    100.00 177.25   0.75   24.29    --  108.86  45.00  60.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587261000
_diffrn_orient_matrix_UB_12      -0.0123456000
_diffrn_orient_matrix_UB_13      -0.0086644000
_diffrn_orient_matrix_UB_21      -0.0335603000
_diffrn_orient_matrix_UB_22      -0.0457097000
_diffrn_orient_matrix_UB_23      0.0153694000
_diffrn_orient_matrix_UB_31      0.0005619000
_diffrn_orient_matrix_UB_32      0.0481346000
_diffrn_orient_matrix_UB_33      0.0123442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3015
_reflns_number_total             5013
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1483
_refine_ls_restrained_S_all      1.559
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4077
_refine_ls_wR_factor_ref         0.4588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ag1-N1
 2.1 with sigma of 0.002
 Ag1-N2
 2.1 with sigma of 0.002
 C1-C2
 1.53 with sigma of 0.002
 O3-C1
 1.25 with sigma of 0.002
 O2-C1
 1.25 with sigma of 0.002
 C40-H47A
 3.5 with sigma of 0.002
 N3-C48
 1.5 with sigma of 0.002
 C48-C47
 2.3 with sigma of 0.002
 N3-C47
 1.53 with sigma of 0.002
3. Others
 Sof(Ti2A)=1-FVAR(1)
 Sof(Ti2)=FVAR(1)
 Fixed Sof: H48A(0.33333) H48B(0.33333) H48C(0.33333) H1E(0.5) H1D(0.5)
4.a Riding coordinates:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C),
 O1(H1E,H1D)
4.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C43(H43), C38(H38), C41(H41), C40(H40), C39(H39), C26(H26), C20(H20),
 C29(H29), C28(H28), C31(H31), C30(H30), C17(H17), C16(H16), C15(H15), C18(H18),
  C6(H6), C7(H7), C8(H8), C5(H5), C3(H3)
4.d Fitted hexagon refined as free rotating group:
 C38(C37,C42,C41,C40,C39), C29(C28,C27,C32,C31,C30), C17(C16,C15,C14,C19,C18),
 C6(C7,C8,C9,C4,C5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.84935(15) 0.57168(19) 0.48689(4) 0.2222(19) Uani 1 1 d D . . . .
Ti2 Ti 0.8882(5) 0.4027(12) 0.4229(5) 0.072(4) Uani 0.72(10) 1 d . . . A 1
Ti1 Ti 0.666667 0.333333 0.52642(6) 0.130(3) Uani 1 3 d S T P . .
O8 O 0.8448(4) 0.4406(4) 0.41684(12) 0.075(3) Uani 1 1 d . . . . .
O11 O 0.6696(5) 0.4997(4) 0.42207(13) 0.080(3) Uani 1 1 d . . . . .
O5 O 0.8741(4) 0.4077(5) 0.45044(15) 0.088(3) Uani 1 1 d . . . . .
O4 O 0.7309(6) 0.3384(6) 0.51239(12) 0.098(4) Uani 1 1 d . . . . .
O9 O 0.9177(5) 0.4196(6) 0.39796(19) 0.105(4) Uani 1 1 d . . . . .
O13 O 0.6888(6) 0.6583(6) 0.43946(18) 0.109(4) Uani 1 1 d . . . . .
C45 C 0.8353(6) 0.4608(6) 0.40063(16) 0.065(4) Uani 1 1 d . . . . .
O12 O 0.6291(7) 0.5700(6) 0.42878(19) 0.114(4) Uani 1 1 d . . . . .
C36 C 0.7939(7) 0.4786(6) 0.40111(17) 0.072(4) Uani 1 1 d . . . . .
C35 C 0.7620(6) 0.4769(6) 0.41878(17) 0.065(3) Uani 1 1 d . . . . .
H35A H 0.720360 0.451579 0.416573 0.077 Uiso 1 1 calc R . . . .
H35B H 0.773250 0.458467 0.428423 0.077 Uiso 1 1 calc R . . . .
C33 C 0.7711(6) 0.5335(6) 0.42631(18) 0.072(4) Uani 1 1 d . . . . .
O6 O 0.9608(6) 0.4841(7) 0.4295(3) 0.132(6) Uani 1 1 d . . . . .
C34 C 0.7220(8) 0.5431(7) 0.4273(2) 0.083(4) Uani 1 1 d . . . . .
C25 C 0.7312(9) 0.5990(8) 0.4333(2) 0.093(5) Uani 1 1 d . . . . .
C44 C 0.8679(8) 0.4639(7) 0.38462(19) 0.084(5) Uani 1 1 d . . . . .
C12 C 0.8098(7) 0.3745(6) 0.48351(19) 0.075(4) Uani 1 1 d . . . . .
H12A H 0.799537 0.354433 0.471543 0.090 Uiso 1 1 calc R . . . .
H12B H 0.780910 0.386029 0.486302 0.090 Uiso 1 1 calc R . . . .
N3 N 0.666667 0.333333 0.3587(3) 0.139(12) Uani 1 3 d DS T P . .
O3 O 0.6839(8) 0.2815(10) 0.54353(15) 0.175(9) Uani 1 1 d D . . . .
C22 C 0.8956(7) 0.4439(6) 0.4650(3) 0.098(6) Uani 1 1 d . . . . .
O10 O 0.9405(8) 0.4516(9) 0.3700(2) 0.165(8) Uani 1 1 d . . . . .
C24 C 0.6818(9) 0.6098(8) 0.4333(2) 0.092(5) Uani 1 1 d . . . . .
C13 C 0.8688(7) 0.4284(7) 0.4819(2) 0.086(5) Uani 1 1 d . . . . .
C43 C 0.8559(10) 0.4864(7) 0.3689(2) 0.099(6) Uani 1 1 d . . . . .
H43 H 0.877490 0.490029 0.358186 0.119 Uiso 1 1 calc R . . . .
C38 C 0.7373(4) 0.5122(5) 0.38198(11) 0.090(5) Uani 1 1 d . . . . .
H38 H 0.714319 0.508189 0.392362 0.108 Uiso 1 1 calc R . . . .
C37 C 0.7811(5) 0.4976(4) 0.38325(9) 0.080(4) Uani 1 1 d G . . . .
C42 C 0.8155(5) 0.5036(5) 0.36773(12) 0.085(5) Uani 1 1 d G . . . .
C41 C 0.8061(5) 0.5242(5) 0.35094(9) 0.120(8) Uani 1 1 d G . . . .
H41 H 0.829085 0.528209 0.340551 0.144 Uiso 1 1 calc R . . . .
C40 C 0.7623(6) 0.5388(5) 0.34966(10) 0.144(10) Uani 1 1 d DG . . . .
H40 H 0.756002 0.552657 0.338426 0.173 Uiso 1 1 calc R . . . .
C39 C 0.7279(5) 0.5328(6) 0.36518(14) 0.137(10) Uani 1 1 d G . . . .
H39 H 0.698618 0.542648 0.364331 0.164 Uiso 1 1 calc R . . . .
C26 C 0.7838(8) 0.6403(8) 0.4392(2) 0.101(6) Uani 1 1 d . . . . .
H26 H 0.788075 0.675477 0.443655 0.122 Uiso 1 1 calc R . . . .
C10 C 0.8067(9) 0.3322(7) 0.4985(2) 0.097(6) Uani 1 1 d . . . . .
C46 C 0.9110(9) 0.4464(8) 0.3843(2) 0.097(5) Uani 1 1 d . . . . .
C11 C 0.7647(10) 0.3162(9) 0.51285(19) 0.104(6) Uani 1 1 d . . . . .
C21 C 0.9532(8) 0.4971(9) 0.4622(4) 0.116(7) Uani 1 1 d . . . . .
C48 C 0.666667 0.333333 0.3797(3) 0.19(3) Uani 1 3 d DS T P . .
H48A H 0.629190 0.325900 0.384197 0.288 Uiso 0.3333 1 d R . . B -1
H48B H 0.696710 0.370810 0.384197 0.288 Uiso 0.3333 1 d R . . B -1
H48C H 0.674100 0.303290 0.384197 0.288 Uiso 0.3333 1 d R . . B -1
O2 O 0.7176(11) 0.2297(10) 0.5561(2) 0.209(10) Uani 1 1 d D . . . .
C20 C 0.9773(9) 0.5335(9) 0.4782(4) 0.124(8) Uani 1 1 d . . . . .
H20 H 1.014054 0.566978 0.477280 0.148 Uiso 1 1 calc R . . . .
O7 O 1.0340(8) 0.5561(9) 0.4429(3) 0.207(11) Uani 1 1 d . . . . .
C29 C 0.9355(4) 0.6678(5) 0.44610(19) 0.137(9) Uani 1 1 d . . . . .
H29 H 0.971509 0.697271 0.450540 0.164 Uiso 1 1 calc R . . . .
C28 C 0.8877(5) 0.6766(4) 0.44567(17) 0.117(7) Uani 1 1 d G . . . .
H28 H 0.891656 0.711868 0.449822 0.141 Uiso 1 1 calc R . . . .
C27 C 0.8339(4) 0.6326(5) 0.43904(15) 0.087(5) Uani 1 1 d G . . . .
C32 C 0.8280(4) 0.5799(4) 0.43283(13) 0.077(4) Uani 1 1 d G . . . .
C31 C 0.8758(5) 0.5711(4) 0.43326(13) 0.090(5) Uani 1 1 d G . . . .
H31 H 0.871835 0.535873 0.429112 0.107 Uiso 1 1 calc R . . . .
C30 C 0.9296(4) 0.6151(5) 0.43990(17) 0.107(6) Uani 1 1 d G . . . .
H30 H 0.961598 0.609272 0.440185 0.129 Uiso 1 1 calc R . . . .
C17 C 0.9467(7) 0.5511(6) 0.5261(3) 0.207(19) Uani 1 1 d . . . . .
H17 H 0.964270 0.577588 0.535899 0.248 Uiso 1 1 calc R . . . .
C16 C 0.8919(7) 0.5017(7) 0.5286(2) 0.171(13) Uani 1 1 d G . . . .
H16 H 0.872690 0.495166 0.540053 0.205 Uiso 1 1 calc R . . . .
C15 C 0.8657(5) 0.4621(5) 0.5140(2) 0.133(9) Uani 1 1 d G . . . .
H15 H 0.828942 0.429077 0.515693 0.160 Uiso 1 1 calc R . . . .
C14 C 0.8943(6) 0.4719(5) 0.4969(2) 0.112(7) Uani 1 1 d G . . . .
C19 C 0.9492(6) 0.5213(6) 0.4945(2) 0.117(7) Uani 1 1 d G . . . .
C18 C 0.9754(5) 0.5609(5) 0.5090(3) 0.187(16) Uani 1 1 d G . . . .
H18 H 1.012101 0.593919 0.507384 0.225 Uiso 1 1 calc R . . . .
C6 C 0.9120(9) 0.2507(8) 0.4974(2) 0.199(17) Uani 1 1 d . . . . .
H6 H 0.935073 0.233147 0.497350 0.239 Uiso 1 1 calc R . . . .
C7 C 0.9159(6) 0.2871(6) 0.48270(16) 0.125(8) Uani 1 1 d G . . . .
H7 H 0.941603 0.293933 0.472851 0.150 Uiso 1 1 calc R . . . .
C8 C 0.8813(6) 0.3133(5) 0.48273(13) 0.091(5) Uani 1 1 d G . . . .
H8 H 0.883923 0.337644 0.472913 0.109 Uiso 1 1 calc R . . . .
C9 C 0.8428(6) 0.3030(6) 0.49745(15) 0.106(6) Uani 1 1 d G . . . .
C4 C 0.8389(8) 0.2666(7) 0.51213(15) 0.191(15) Uani 1 1 d G . . . .
C5 C 0.8735(10) 0.2404(8) 0.51209(19) 0.25(2) Uani 1 1 d G . . . .
H5 H 0.870862 0.216072 0.521911 0.297 Uiso 1 1 calc R . . . .
C2 C 0.7621(13) 0.2803(14) 0.5271(2) 0.183(14) Uani 1 1 d D . . . .
C3 C 0.796(2) 0.2520(14) 0.5262(3) 0.201(17) Uani 1 1 d . . . . .
H3 H 0.789583 0.223310 0.534935 0.242 Uiso 1 1 calc R . . . .
C47 C 0.6517(6) 0.3817(5) 0.3554(3) 0.205(16) Uani 1 1 d D . . . .
H47A H 0.645970 0.404400 0.364820 0.308 Uiso 1 1 d DR . . . .
H47B H 0.684100 0.407290 0.347560 0.308 Uiso 1 1 d R . . . .
H47C H 0.616850 0.361440 0.347930 0.308 Uiso 1 1 d R . . . .
N2 N 0.7876(7) 0.4961(6) 0.4726(3) 0.195(12) Uani 1 1 d D . . . .
H2A H 0.805018 0.483719 0.464629 0.233 Uiso 1 1 d R . . . .
H2B H 0.762898 0.503719 0.466409 0.233 Uiso 1 1 d R . . . .
H2C H 0.767858 0.468359 0.481119 0.233 Uiso 1 1 d R . . . .
N1 N 0.9123(12) 0.6493(6) 0.4999(4) 0.248(17) Uani 1 1 d D . . . .
H1A H 0.924722 0.678873 0.491888 0.298 Uiso 1 1 d R . . . .
H1B H 0.942702 0.646503 0.504058 0.298 Uiso 1 1 d R . . . .
H1C H 0.894792 0.655733 0.509548 0.298 Uiso 1 1 d R . . . .
C1 C 0.7221(13) 0.2667(13) 0.5442(3) 0.23(2) Uani 1 1 d D . . . .
C23 C 0.9844(9) 0.5112(10) 0.4438(5) 0.148(11) Uani 1 1 d . . . . .
O1 O 0.8078(4) 0.333333 0.583333 0.053(3) Uani 1 2 d S T P . .
H1E H 0.788619 0.349000 0.587470 0.079 Uiso 0.5 1 d R . . . .
H1D H 0.783958 0.306110 0.576150 0.079 Uiso 0.5 1 d R . . . .
Ti2A Ti 0.8926(15) 0.417(2) 0.4292(8) 0.052(8) Uani 0.28(10) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.100(2) . ?
Ag1 N1 2.100(2) . ?
Ti2 O8 1.905(19) . ?
Ti2 O11 1.75(3) 3_665 ?
Ti2 O5 2.02(4) . ?
Ti2 O9 1.90(4) . ?
Ti2 O12 1.99(2) 3_665 ?
Ti2 O6 2.09(3) . ?
Ti1 O4 1.913(13) . ?
Ti1 O4 1.913(13) 3_665 ?
Ti1 O4 1.913(13) 2_655 ?
Ti1 O3 2.05(2) . ?
Ti1 O3 2.05(2) 2_655 ?
Ti1 O3 2.05(2) 3_665 ?
O8 C45 1.350(15) . ?
O8 Ti2A 1.88(3) . ?
O11 C34 1.333(19) . ?
O11 Ti2A 2.10(6) 2_655 ?
O5 C22 1.33(2) . ?
O5 Ti2A 1.58(5) . ?
O4 C11 1.29(2) . ?
O9 C46 1.27(2) . ?
O9 Ti2A 2.32(6) . ?
O13 C24 1.27(2) . ?
C45 C36 1.39(2) . ?
C45 C44 1.41(2) . ?
O12 C24 1.29(2) . ?
O12 Ti2A 2.15(3) 2_655 ?
C36 C35 1.504(19) . ?
C36 C37 1.469(14) . ?
C35 C33 1.489(19) . ?
C33 C34 1.44(2) . ?
C33 C32 1.456(16) . ?
O6 C23 1.22(3) . ?
O6 Ti2A 1.79(5) . ?
C34 C25 1.43(2) . ?
C25 C24 1.46(2) . ?
C25 C26 1.33(2) . ?
C44 C43 1.38(2) . ?
C44 C46 1.42(2) . ?
C12 C13 1.50(2) . ?
C12 C10 1.52(2) . ?
N3 C48 1.500(2) . ?
N3 C47 1.529(2) 3_665 ?
N3 C47 1.529(2) . ?
N3 C47 1.529(2) 2_655 ?
O3 C1 1.250(2) . ?
C22 C13 1.35(3) . ?
C22 C21 1.48(3) . ?
C22 Ti2A 2.65(7) . ?
O10 C46 1.25(2) . ?
C13 C14 1.47(2) . ?
C43 C42 1.35(2) . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 C42 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C26 C27 1.43(2) . ?
C10 C11 1.41(3) . ?
C10 C9 1.49(2) . ?
C11 C2 1.37(3) . ?
C21 C20 1.42(3) . ?
C21 C23 1.49(4) . ?
O2 C1 1.250(2) . ?
C20 C19 1.33(3) . ?
O7 C23 1.25(2) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C28 C27 1.3900 . ?
C27 C32 1.3900 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C17 C16 1.3900 . ?
C17 C18 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C19 1.3900 . ?
C19 C18 1.3900 . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C3 1.42(4) . ?
C2 C3 1.42(4) . ?
C2 C1 1.530(2) . ?
C23 Ti2A 2.67(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 177.4(10) . . ?
O8 Ti2 O5 90.5(17) . . ?
O8 Ti2 O12 174.2(10) . 3_665 ?
O8 Ti2 O6 89.7(13) . . ?
O11 Ti2 O8 97.8(7) 3_665 . ?
O11 Ti2 O5 90.8(9) 3_665 . ?
O11 Ti2 O9 105(2) 3_665 . ?
O11 Ti2 O12 87.9(12) 3_665 3_665 ?
O11 Ti2 O6 167.7(16) 3_665 . ?
O5 Ti2 O6 79.4(17) . . ?
O9 Ti2 O8 87.0(8) . . ?
O9 Ti2 O5 164.3(17) . . ?
O9 Ti2 O12 90.4(14) . 3_665 ?
O9 Ti2 O6 85.1(8) . . ?
O12 Ti2 O5 90.5(10) 3_665 . ?
O12 Ti2 O6 84.9(8) 3_665 . ?
O4 Ti1 O4 95.0(5) . 2_655 ?
O4 Ti1 O4 95.0(5) . 3_665 ?
O4 Ti1 O4 95.0(5) 3_665 2_655 ?
O4 Ti1 O3 82.9(6) . . ?
O4 Ti1 O3 82.9(6) 2_655 2_655 ?
O4 Ti1 O3 82.9(6) 3_665 3_665 ?
O4 Ti1 O3 94.4(6) 3_665 . ?
O4 Ti1 O3 170.4(7) . 3_665 ?
O4 Ti1 O3 170.4(7) 2_655 . ?
O4 Ti1 O3 94.5(6) 2_655 3_665 ?
O4 Ti1 O3 170.4(7) 3_665 2_655 ?
O4 Ti1 O3 94.5(6) . 2_655 ?
O3 Ti1 O3 87.9(7) . 3_665 ?
O3 Ti1 O3 87.9(7) . 2_655 ?
O3 Ti1 O3 87.9(7) 2_655 3_665 ?
C45 O8 Ti2 132.7(15) . . ?
C45 O8 Ti2A 145.0(16) . . ?
Ti2 O11 Ti2A 13.0(6) 2_655 2_655 ?
C34 O11 Ti2 136.4(11) . 2_655 ?
C34 O11 Ti2A 133.8(13) . 2_655 ?
C22 O5 Ti2 141.5(13) . . ?
C22 O5 Ti2A 131(2) . . ?
C11 O4 Ti1 138.0(11) . . ?
C46 O9 Ti2 134.0(12) . . ?
C46 O9 Ti2A 129.9(12) . . ?
O8 C45 C36 116.3(12) . . ?
O8 C45 C44 119.6(14) . . ?
C36 C45 C44 124.1(12) . . ?
Ti2 O12 Ti2A 14.8(7) 2_655 2_655 ?
C24 O12 Ti2 129.8(12) . 2_655 ?
C24 O12 Ti2A 133.5(13) . 2_655 ?
C45 C36 C35 122.1(11) . . ?
C45 C36 C37 116.4(12) . . ?
C37 C36 C35 121.4(13) . . ?
C33 C35 C36 117.7(11) . . ?
C34 C33 C35 119.0(13) . . ?
C34 C33 C32 118.3(13) . . ?
C32 C33 C35 122.6(13) . . ?
C23 O6 Ti2 136.5(17) . . ?
C23 O6 Ti2A 124(2) . . ?
O11 C34 C33 118.2(14) . . ?
O11 C34 C25 122.4(16) . . ?
C25 C34 C33 119.4(15) . . ?
C34 C25 C24 119.4(17) . . ?
C26 C25 C34 120.5(17) . . ?
C26 C25 C24 120.1(17) . . ?
C45 C44 C46 123.7(14) . . ?
C43 C44 C45 115.1(16) . . ?
C43 C44 C46 121.1(15) . . ?
C13 C12 C10 113.6(12) . . ?
C48 N3 C47 98.84(18) . 3_665 ?
C48 N3 C47 98.85(18) . . ?
C48 N3 C47 98.84(18) . 2_655 ?
C47 N3 C47 117.68(10) 3_665 . ?
C47 N3 C47 117.69(9) 3_665 2_655 ?
C47 N3 C47 117.67(10) 2_655 . ?
C1 O3 Ti1 135.5(12) . . ?
O5 C22 C13 120.7(14) . . ?
O5 C22 C21 116(2) . . ?
O5 C22 Ti2A 26.7(11) . . ?
C13 C22 C21 122.9(19) . . ?
C13 C22 Ti2A 147.1(14) . . ?
C21 C22 Ti2A 90.0(17) . . ?
O13 C24 O12 117.3(17) . . ?
O13 C24 C25 119.8(17) . . ?
O12 C24 C25 122.6(16) . . ?
C22 C13 C12 119.5(15) . . ?
C22 C13 C14 116.9(15) . . ?
C14 C13 C12 122.6(16) . . ?
C42 C43 C44 125.6(14) . . ?
C37 C38 C39 120.0 . . ?
C38 C37 C36 120.9(9) . . ?
C42 C37 C36 119.0(9) . . ?
C42 C37 C38 120.0 . . ?
C43 C42 C37 119.3(9) . . ?
C43 C42 C41 120.6(9) . . ?
C37 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C25 C26 C27 122.4(15) . . ?
C11 C10 C12 118.7(17) . . ?
C11 C10 C9 119.1(14) . . ?
C9 C10 C12 122.0(16) . . ?
O9 C46 C44 121.6(14) . . ?
O10 C46 O9 116.0(17) . . ?
O10 C46 C44 122.0(17) . . ?
O4 C11 C10 117.5(14) . . ?
O4 C11 C2 121.7(19) . . ?
C2 C11 C10 121(2) . . ?
C22 C21 C23 122(2) . . ?
C20 C21 C22 115(2) . . ?
C20 C21 C23 122(2) . . ?
C19 C20 C21 122.3(18) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C26 119.6(10) . . ?
C27 C32 C33 119.7(9) . . ?
C31 C32 C33 120.3(9) . . ?
C31 C32 C27 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C14 C13 120.3(13) . . ?
C19 C14 C13 119.5(13) . . ?
C19 C14 C15 120.0 . . ?
C20 C19 C14 122.1(14) . . ?
C20 C19 C18 117.8(14) . . ?
C14 C19 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 121.8(10) . . ?
C8 C9 C4 120.0 . . ?
C4 C9 C10 118.2(10) . . ?
C9 C4 C3 119.7(15) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 120.0(15) . . ?
C4 C5 C6 120.0 . . ?
C11 C2 C3 119.8(19) . . ?
C11 C2 C1 123(2) . . ?
C3 C2 C1 117(2) . . ?
C4 C3 C2 121.2(19) . . ?
O3 C1 O2 119(2) . . ?
O3 C1 C2 117.6(19) . . ?
O2 C1 C2 121(2) . . ?
O6 C23 C21 122.2(18) . . ?
O6 C23 O7 119(3) . . ?
O6 C23 Ti2A 33.8(12) . . ?
C21 C23 Ti2A 89.1(15) . . ?
O7 C23 C21 118(3) . . ?
O7 C23 Ti2A 153(3) . . ?
O8 Ti2A O11 87(2) . 3_665 ?
O8 Ti2A O9 76.6(19) . . ?
O8 Ti2A O12 150(4) . 3_665 ?
O8 Ti2A C22 107(2) . . ?
O8 Ti2A C23 109(2) . . ?
O11 Ti2A O9 82(3) 3_665 . ?
O11 Ti2A O12 75.6(17) 3_665 3_665 ?
O11 Ti2A C22 115.3(11) 3_665 . ?
O11 Ti2A C23 163.8(14) 3_665 . ?
O5 Ti2A O8 107.1(18) . . ?
O5 Ti2A O11 93.1(13) . 3_665 ?
O5 Ti2A O9 174(3) . . ?
O5 Ti2A O12 98.7(14) . 3_665 ?
O5 Ti2A O6 103(4) . . ?
O5 Ti2A C22 22.2(14) . . ?
O5 Ti2A C23 80(3) . . ?
O9 Ti2A C22 162(2) . . ?
O9 Ti2A C23 103.7(12) . . ?
O12 Ti2A O9 76.5(17) 3_665 . ?
O12 Ti2A C22 102.5(18) 3_665 . ?
O12 Ti2A C23 90.8(16) 3_665 . ?
O6 Ti2A O8 100.6(13) . . ?
O6 Ti2A O11 159(3) . 3_665 ?
O6 Ti2A O9 81.5(13) . . ?
O6 Ti2A O12 88.5(12) . 3_665 ?
O6 Ti2A C22 81(3) . . ?
O6 Ti2A C23 22.4(14) . . ?
C22 Ti2A C23 58.5(17) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.667 0.333 0.083 841 221 ' '
2 0.000 0.000 0.117 93 24 ' '
3 0.000 0.000 0.250 873 225 ' '
4 0.000 0.000 0.250 42 15 ' '
5 0.000 0.000 0.383 93 24 ' '
6 0.333 -0.333 0.417 840 221 ' '
7 0.667 0.333 0.583 841 221 ' '
8 0.000 0.000 0.617 93 24 ' '
9 1.000 0.000 0.750 873 225 ' '
10 0.000 0.000 0.750 42 15 ' '
11 0.000 0.000 0.883 93 24 ' '
12 0.333 -0.333 0.917 839 221 ' '
13 0.174 0.053 0.214 9 3 ' '
14 0.879 0.053 0.714 8 2 ' '
15 0.947 0.121 0.214 8 2 ' '
16 0.174 0.121 0.714 8 2 ' '
17 0.613 0.159 0.047 8 2 ' '
18 0.546 0.159 0.547 9 3 ' '
19 0.053 0.174 0.286 9 3 ' '
20 0.121 0.174 0.786 8 2 ' '
21 0.720 0.212 0.119 9 3 ' '
22 0.493 0.212 0.619 9 3 ' '
23 0.667 0.333 0.450 86 23 ' '
24 0.667 0.333 0.950 86 23 ' '
25 0.667 0.333 0.083 39 14 ' '
26 0.667 0.333 0.217 87 23 ' '
27 0.667 0.333 0.583 39 14 ' '
28 0.667 0.333 0.717 87 23 ' '
29 0.492 0.280 0.119 9 3 ' '
30 0.787 0.280 0.619 9 3 ' '
31 0.546 0.386 0.047 8 2 ' '
32 0.841 0.386 0.547 8 2 ' '
33 0.841 0.454 0.047 8 2 ' '
34 0.613 0.454 0.547 8 2 ' '
35 0.280 0.492 0.381 9 3 ' '
36 0.212 0.493 0.881 9 3 ' '
37 0.788 0.507 0.119 9 3 ' '
38 0.720 0.507 0.619 9 3 ' '
39 0.386 0.546 0.453 9 3 ' '
40 0.159 0.546 0.953 9 3 ' '
41 0.333 0.667 0.283 86 23 ' '
42 0.333 0.667 0.783 86 23 ' '
43 0.333 0.667 0.050 85 23 ' '
44 0.333 0.667 0.417 38 14 ' '
45 0.333 0.667 0.550 85 23 ' '
46 0.333 0.667 0.917 38 14 ' '
47 0.159 0.613 0.453 8 3 ' '
48 0.454 0.613 0.953 9 3 ' '
49 0.212 0.720 0.380 9 3 ' '
50 0.507 0.720 0.881 9 3 ' '
51 0.507 0.788 0.381 9 3 ' '
52 0.280 0.788 0.881 9 3 ' '
53 0.879 0.826 0.214 8 2 ' '
54 0.947 0.826 0.714 9 3 ' '
55 0.454 0.841 0.453 9 3 ' '
56 0.386 0.841 0.953 8 3 ' '
57 0.826 0.879 0.286 8 2 ' '
58 0.053 0.879 0.786 8 2 ' '
59 0.121 0.947 0.286 8 2 ' '
60 0.826 0.947 0.786 9 3 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.874
# start Validation Reply Form
_vrf_THETM01_PTC-203_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT023_PTC-203_sq          
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.50 Ang-1 
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT084_PTC-203_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: We made several attempts to obtain better quality data for this 
structure however, due to disorder, poor crystal quality etc. the wR2 value 
is high. This structure was included for comparison with the other 4 similar 
compounds. We are confidant the structural characterization is valid.
;
_vrf_PLAT234_PTC-203_sq          
;
PROBLEM: Large Hirshfeld Difference Ti2A     --O5       .       0.26 Ang.  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT241_PTC-203_sq          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C5 Check   
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT342_PTC-203_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02485 Ang.     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT420_PTC-203_sq          
;
PROBLEM: D-H Without Acceptor       O1       --H1E      .     Please Check      
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ptc-201_sq
_database_code_depnum_ccdc_archive 'CCDC 1909874'
loop_
_audit_author_name
_audit_author_address
'Yan-Ping He'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(Ag H6 N2), 1(C138 H72 O36 Ti4)'
_chemical_formula_sum            'C138 H108 Ag6 N12 O36 Ti4'
_chemical_formula_weight         3349.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Ag o n c'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   24.1853(3)
_cell_length_b                   24.1853(3)
_cell_length_c                   48.9513(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24796.9(7)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    18749
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      62.8670
_cell_measurement_theta_min      4.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44256
_diffrn_reflns_point_group_measured_fraction_full 0.736
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        63.260
_diffrn_reflns_theta_max         63.260
_diffrn_reflns_theta_min         4.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 103.00   1.00    1.02    --   34.23  57.00  30.00   87
  2  ω    -34.00  56.00   1.00    1.02    --   34.23 -57.00-120.00   90
  3  ω    -33.00  57.00   1.00    1.02    --   34.23 -38.00 120.00   90
  4  ω     30.00  75.00   1.00    1.02    --   34.23 -99.00-180.00   45
  5  ω     84.00 111.00   1.00    1.02    --   34.23-178.00 150.00   27
  6  ω     57.00  99.00   1.00    1.02    --   34.23 178.00  30.00   42
  7  ω     11.00  70.00   1.00    1.02    --   34.23 -99.00  60.00   59
  8  ω     27.00 103.00   1.00    1.02    --   34.23  57.00 120.00   76
  9  ω     73.00  99.00   1.00    5.00    --   93.35 -94.00 -30.00   26
 10  ω    100.00 151.00   1.00    5.00    --   93.35 111.00-150.00   51
 11  ω     40.00  96.00   1.00    5.00    --   93.35 -61.00 120.00   56
 12  ω    107.00 166.00   1.00    5.00    --   93.35 111.00-120.00   59
 13  ω    100.00 155.00   1.00    5.00    --   93.35 111.00 120.00   55
 14  ω     59.00 107.00   1.00    5.00    --   93.35-111.00 -90.00   48
 15  ω     64.00 166.00   1.00    5.00    --   93.35  30.00 -60.00  102
 16  ω     59.00  96.00   1.00    5.00    --   93.35 -94.00 150.00   37
 17  ω    106.00 165.00   1.00    5.00    --   93.35 111.00 150.00   59
 18  ω     25.00  51.00   1.00    5.00    --   93.35 -94.00 150.00   26
 19  ω     27.00 106.00   1.00    5.00    --   93.35-111.00  90.00   79
 20  ω     27.00 113.00   1.00    5.00    --   93.35 -45.00-180.00   86
 21  ω    117.00 143.00   1.00    5.00    --   93.35 111.00  90.00   26
 22  ω     60.00 107.00   1.00    5.00    --   93.35 -61.00-120.00   47
 23  ω     66.00 166.00   1.00    5.00    --   93.35  30.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321184000
_diffrn_orient_matrix_UB_12      0.0711415000
_diffrn_orient_matrix_UB_13      0.0078382000
_diffrn_orient_matrix_UB_21      -0.0610621000
_diffrn_orient_matrix_UB_22      -0.0126240000
_diffrn_orient_matrix_UB_23      0.0151565000
_diffrn_orient_matrix_UB_31      0.0254923000
_diffrn_orient_matrix_UB_32      -0.0138003000
_diffrn_orient_matrix_UB_33      0.0264348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.476
_reflns_Friedel_fraction_full    0.475
_reflns_Friedel_fraction_max     0.475
_reflns_number_gt                6431
_reflns_number_total             6606
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+60.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C39(H39), C21(H21), C3(H3), C44(H44), C43(H43), C20(H20), C26(H26),
 C16(H16), C18(H18), C30(H30), C41(H41), C7(H7), C8(H8), C19(H19), C42(H42),
 C29(H29), C28(H28), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.33676(3) -0.05005(2) 0.46162(2) 0.04804(14) Uani 1 1 d . . . . .
Ag1 Ag 0.36196(3) 0.21910(3) 0.49050(2) 0.05994(17) Uani 1 1 d . . . . .
Ti1 Ti 0.51270(5) 0.08849(5) 0.57398(2) 0.0279(2) Uani 1 1 d . . . . .
Ti2 Ti 0.666667 0.333333 0.42315(3) 0.0276(4) Uani 1 3 d S T P . .
O11 O 0.69025(19) 0.28356(18) 0.39761(8) 0.0329(9) Uani 1 1 d . . . . .
O4 O 0.53011(18) 0.39893(18) 0.57772(8) 0.0298(9) Uani 1 1 d . . . . .
O9 O 0.51646(17) 0.10940(18) 0.53684(8) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.4950(2) 0.06007(18) 0.61307(8) 0.0335(9) Uani 1 1 d . . . . .
O5 O 0.4897(2) 0.47908(19) 0.56884(8) 0.0338(9) Uani 1 1 d . . . . .
O1 O 0.4770(2) 0.0551(2) 0.65749(9) 0.0427(10) Uani 1 1 d . . . . .
O3 O 0.50417(18) 0.15691(18) 0.58592(8) 0.0312(9) Uani 1 1 d . . . . .
O10 O 0.62653(17) 0.25786(17) 0.44352(7) 0.0266(8) Uani 1 1 d . . . . .
O8 O 0.42029(19) 0.02922(19) 0.56679(8) 0.0342(9) Uani 1 1 d . . . . .
O7 O 0.32371(19) -0.0172(2) 0.54882(9) 0.0393(10) Uani 1 1 d . . . . .
O6 O 0.3860(2) 0.4401(2) 0.56238(11) 0.0467(12) Uani 1 1 d . . . . .
C24 C 0.3817(3) 0.0228(3) 0.54712(12) 0.0306(12) Uani 1 1 d . . . . .
O12 O 0.7071(3) 0.2105(2) 0.37985(10) 0.0558(14) Uani 1 1 d . . . . .
C45 C 0.6117(3) 0.1106(3) 0.47032(12) 0.0304(12) Uani 1 1 d . . . . .
C1 C 0.4860(3) 0.0836(3) 0.63548(13) 0.0352(13) Uani 1 1 d . . . . .
C14 C 0.4706(3) 0.3506(3) 0.57242(11) 0.0286(12) Uani 1 1 d . . . . .
C31 C 0.4722(3) 0.1658(3) 0.44732(12) 0.0349(13) Uani 1 1 d . . . . .
H31 H 0.515337 0.191658 0.443352 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4538(3) 0.1329(3) 0.47266(12) 0.0281(12) Uani 1 1 d . . . . .
N4 N 0.2341(3) -0.0869(3) 0.46392(12) 0.0443(13) Uani 1 1 d . . . . .
H4A H 0.214422 -0.119383 0.452258 0.053 Uiso 1 1 d R . . . .
H4B H 0.220332 -0.100583 0.480818 0.053 Uiso 1 1 d R . . . .
H4C H 0.225572 -0.056273 0.459528 0.053 Uiso 1 1 d R . . . .
C46 C 0.6880(3) 0.2308(3) 0.39899(13) 0.0351(13) Uani 1 1 d . . . . .
C23 C 0.4326(3) 0.4315(3) 0.56548(13) 0.0349(13) Uani 1 1 d . . . . .
C39 C 0.6693(3) 0.1370(3) 0.42693(12) 0.0315(12) Uani 1 1 d . . . . .
H39 H 0.689700 0.127167 0.413249 0.038 Uiso 1 1 calc R . . . .
C36 C 0.6037(2) 0.1642(3) 0.46757(12) 0.0269(11) Uani 1 1 d . . . . .
C33 C 0.4979(3) 0.1372(3) 0.49294(11) 0.0265(11) Uani 1 1 d . . . . .
C25 C 0.4083(3) 0.0627(3) 0.52215(12) 0.0300(12) Uani 1 1 d . . . . .
C40 C 0.6464(3) 0.0977(3) 0.44968(13) 0.0327(13) Uani 1 1 d . . . . .
N3 N 0.4403(3) -0.0082(3) 0.46098(12) 0.0477(14) Uani 1 1 d . . . . .
H3A H 0.456553 0.013379 0.445542 0.057 Uiso 1 1 d R . . . .
H3B H 0.449453 -0.039441 0.462302 0.057 Uiso 1 1 d R . . . .
H3C H 0.456993 0.018109 0.475142 0.057 Uiso 1 1 d R . . . .
C21 C 0.3801(3) 0.1720(3) 0.56593(12) 0.0336(13) Uani 1 1 d . . . . .
H21 H 0.411128 0.161427 0.570113 0.040 Uiso 1 1 calc R . . . .
C17 C 0.3471(3) 0.2520(3) 0.55962(13) 0.0341(13) Uani 1 1 d . . . . .
C13 C 0.4578(3) 0.2882(3) 0.57371(11) 0.0283(12) Uani 1 1 d . . . . .
C34 C 0.4751(2) 0.1039(2) 0.51759(12) 0.0268(12) Uani 1 1 d . . . . .
C12 C 0.5115(3) 0.2762(3) 0.58257(12) 0.0300(12) Uani 1 1 d . . . . .
H12A H 0.550467 0.317079 0.584247 0.036 Uiso 1 1 calc R . . . .
H12B H 0.518121 0.252449 0.568240 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5700(3) 0.1820(3) 0.48954(11) 0.0253(11) Uani 1 1 d . . . . .
H35A H 0.590271 0.184561 0.506951 0.030 Uiso 1 1 calc R . . . .
H35B H 0.577220 0.224365 0.485423 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4954(3) 0.2670(3) 0.63469(12) 0.0344(13) Uani 1 1 d . . . . .
C37 C 0.6306(3) 0.2043(3) 0.44511(11) 0.0261(11) Uani 1 1 d . . . . .
C15 C 0.4213(3) 0.3649(3) 0.56542(12) 0.0324(12) Uani 1 1 d . . . . .
C22 C 0.3960(3) 0.2374(3) 0.56675(12) 0.0304(12) Uani 1 1 d . . . . .
C10 C 0.5002(3) 0.2398(3) 0.60947(12) 0.0312(12) Uani 1 1 d . . . . .
C3 C 0.4769(3) 0.1697(3) 0.65831(14) 0.0425(15) Uani 1 1 d . . . . .
H3 H 0.467729 0.145813 0.674258 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4982(3) 0.1811(3) 0.60958(12) 0.0309(12) Uani 1 1 d . . . . .
C2 C 0.4877(3) 0.1461(3) 0.63438(11) 0.0305(12) Uani 1 1 d . . . . .
N2 N 0.4574(3) 0.2564(3) 0.50423(14) 0.0554(16) Uani 1 1 d . . . . .
H2A H 0.484010 0.288884 0.493648 0.067 Uiso 1 1 d R . . . .
H2B H 0.467779 0.225974 0.503688 0.067 Uiso 1 1 d R . . . .
H2C H 0.460200 0.270074 0.521327 0.067 Uiso 1 1 d R . . . .
C44 C 0.5890(3) 0.0683(3) 0.49318(11) 0.0295(12) Uani 1 1 d . . . . .
H44 H 0.565366 0.074482 0.506609 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6010(3) 0.0189(3) 0.49585(14) 0.0377(14) Uani 1 1 d . . . . .
H43 H 0.586197 -0.007450 0.511123 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3201(3) 0.1249(3) 0.55910(14) 0.0392(14) Uani 1 1 d . . . . .
H20 H 0.310634 0.082634 0.558794 0.047 Uiso 1 1 calc R . . . .
C26 C 0.3655(3) 0.0598(3) 0.50260(13) 0.0323(13) Uani 1 1 d . . . . .
H26 H 0.321962 0.035078 0.505921 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6629(3) 0.1900(3) 0.42402(12) 0.0296(12) Uani 1 1 d . . . . .
C4 C 0.4793(3) 0.2286(3) 0.65901(13) 0.0374(14) Uani 1 1 d . . . . .
C16 C 0.3611(3) 0.3152(3) 0.55996(13) 0.0353(14) Uani 1 1 d . . . . .
H16 H 0.328619 0.324149 0.556380 0.042 Uiso 1 1 calc R . . . .
C27 C 0.3869(3) 0.0939(3) 0.47752(13) 0.0331(13) Uani 1 1 d . . . . .
C18 C 0.2854(3) 0.2011(3) 0.55238(13) 0.0382(14) Uani 1 1 d . . . . .
H18 H 0.253777 0.210419 0.547489 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4279(3) 0.1599(3) 0.42880(13) 0.0379(14) Uani 1 1 d . . . . .
H30 H 0.441426 0.182154 0.412403 0.045 Uiso 1 1 calc R . . . .
C41 C 0.6570(3) 0.0450(3) 0.45310(15) 0.0408(16) Uani 1 1 d . . . . .
H41 H 0.678883 0.036487 0.439630 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4972(4) 0.3513(3) 0.66196(14) 0.0500(17) Uani 1 1 d . . . . .
H7 H 0.504606 0.392771 0.663301 0.060 Uiso 1 1 calc R . . . .
C8 C 0.5064(3) 0.3302(3) 0.63711(13) 0.0401(14) Uani 1 1 d . . . . .
H8 H 0.519819 0.357202 0.622037 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2719(3) 0.1399(3) 0.55245(14) 0.0430(15) Uani 1 1 d . . . . .
H19 H 0.230985 0.107430 0.548143 0.052 Uiso 1 1 calc R . . . .
C42 C 0.6362(3) 0.0076(3) 0.47524(14) 0.0419(15) Uani 1 1 d . . . . .
H42 H 0.644653 -0.025763 0.477247 0.050 Uiso 1 1 calc R . . . .
C29 C 0.3630(3) 0.1219(3) 0.43356(15) 0.0468(17) Uani 1 1 d . . . . .
H29 H 0.333735 0.118225 0.420335 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3420(3) 0.0896(3) 0.45776(14) 0.0394(15) Uani 1 1 d . . . . .
H28 H 0.298426 0.064970 0.461231 0.047 Uiso 1 1 calc R . . . .
C5 C 0.4689(4) 0.2525(4) 0.68328(15) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.455763 0.226709 0.698745 0.068 Uiso 1 1 calc R . . . .
N1 N 0.2668(4) 0.1810(4) 0.47605(19) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.268646 0.183405 0.457901 0.097 Uiso 1 1 d R . . . .
H1B H 0.248876 0.202815 0.482381 0.097 Uiso 1 1 d R . . . .
H1C H 0.243576 0.140315 0.481101 0.097 Uiso 1 1 d R . . . .
C6 C 0.4773(4) 0.3128(4) 0.68493(15) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.469831 0.327715 0.701241 0.070 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 N4 2.181(5) . ?
Ag2 N3 2.182(6) . ?
Ag1 N2 2.123(7) . ?
Ag1 N1 2.127(8) . ?
Ti1 O4 1.860(4) 2_655 ?
Ti1 O9 1.877(4) . ?
Ti1 O2 2.006(4) . ?
Ti1 O5 2.005(4) 2_655 ?
Ti1 O3 1.861(4) . ?
Ti1 O8 1.993(4) . ?
Ti2 O11 2.006(4) 2_655 ?
Ti2 O11 2.006(4) . ?
Ti2 O11 2.006(4) 3_665 ?
Ti2 O10 1.870(4) . ?
Ti2 O10 1.870(4) 2_655 ?
Ti2 O10 1.870(4) 3_665 ?
O11 C46 1.252(7) . ?
O4 C14 1.350(7) . ?
O9 C34 1.330(7) . ?
O2 C1 1.304(7) . ?
O5 C23 1.292(7) . ?
O1 C1 1.239(7) . ?
O3 C11 1.338(7) . ?
O10 C37 1.349(7) . ?
O8 C24 1.295(7) . ?
O7 C24 1.246(7) . ?
O6 C23 1.253(7) . ?
C24 C25 1.490(8) . ?
O12 C46 1.248(8) . ?
C45 C36 1.408(8) . ?
C45 C40 1.444(8) . ?
C45 C44 1.427(8) . ?
C1 C2 1.492(8) . ?
C14 C13 1.382(8) . ?
C14 C15 1.437(8) . ?
C31 C32 1.419(8) . ?
C31 C30 1.357(9) . ?
C32 C33 1.423(8) . ?
C32 C27 1.427(8) . ?
C46 C38 1.498(8) . ?
C23 C15 1.494(8) . ?
C39 C40 1.387(9) . ?
C39 C38 1.374(8) . ?
C36 C35 1.536(7) . ?
C36 C37 1.394(8) . ?
C33 C34 1.402(8) . ?
C33 C35 1.534(7) . ?
C25 C34 1.430(8) . ?
C25 C26 1.385(9) . ?
C40 C41 1.432(8) . ?
C21 C22 1.429(8) . ?
C21 C20 1.365(9) . ?
C17 C22 1.434(8) . ?
C17 C16 1.392(9) . ?
C17 C18 1.424(9) . ?
C13 C12 1.528(8) . ?
C13 C22 1.423(8) . ?
C12 C10 1.531(8) . ?
C9 C10 1.430(8) . ?
C9 C4 1.438(9) . ?
C9 C8 1.419(9) . ?
C37 C38 1.437(7) . ?
C15 C16 1.373(9) . ?
C10 C11 1.395(8) . ?
C3 C2 1.384(9) . ?
C3 C4 1.396(10) . ?
C11 C2 1.428(8) . ?
C44 C43 1.371(9) . ?
C43 C42 1.433(9) . ?
C20 C19 1.420(9) . ?
C26 C27 1.424(9) . ?
C4 C5 1.399(10) . ?
C27 C28 1.420(9) . ?
C18 C19 1.347(10) . ?
C30 C29 1.386(10) . ?
C41 C42 1.338(10) . ?
C7 C8 1.380(9) . ?
C7 C6 1.383(10) . ?
C29 C28 1.368(10) . ?
C5 C6 1.371(11) . ?

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
N4 Ag2 N3 176.4(2) . . ?
N2 Ag1 N1 178.9(3) . . ?
O4 Ti1 O9 93.35(17) 2_655 . ?
O4 Ti1 O2 94.92(17) 2_655 . ?
O4 Ti1 O5 84.70(17) 2_655 2_655 ?
O4 Ti1 O3 94.76(17) 2_655 . ?
O4 Ti1 O8 168.76(18) 2_655 . ?
O9 Ti1 O2 171.73(17) . . ?
O9 Ti1 O5 96.75(17) . 2_655 ?
O9 Ti1 O8 84.76(16) . . ?
O5 Ti1 O2 84.40(17) 2_655 . ?
O3 Ti1 O9 94.39(17) . . ?
O3 Ti1 O2 84.56(17) . . ?
O3 Ti1 O5 168.86(18) . 2_655 ?
O3 Ti1 O8 96.43(18) . . ?
O8 Ti1 O2 87.20(17) . . ?
O8 Ti1 O5 84.53(17) . 2_655 ?
O11 Ti2 O11 85.26(18) . 3_665 ?
O11 Ti2 O11 85.26(17) 2_655 . ?
O11 Ti2 O11 85.26(17) 2_655 3_665 ?
O10 Ti2 O11 95.80(16) 2_655 . ?
O10 Ti2 O11 169.98(17) 2_655 3_665 ?
O10 Ti2 O11 95.80(16) . 3_665 ?
O10 Ti2 O11 169.98(17) 3_665 . ?
O10 Ti2 O11 169.98(17) . 2_655 ?
O10 Ti2 O11 84.90(15) 3_665 3_665 ?
O10 Ti2 O11 95.80(16) 3_665 2_655 ?
O10 Ti2 O11 84.90(15) . . ?
O10 Ti2 O11 84.90(15) 2_655 2_655 ?
O10 Ti2 O10 94.22(16) . 2_655 ?
O10 Ti2 O10 94.22(16) 2_655 3_665 ?
O10 Ti2 O10 94.22(16) . 3_665 ?
C46 O11 Ti2 134.3(4) . . ?
C14 O4 Ti1 137.6(4) . 3_665 ?
C34 O9 Ti1 136.6(3) . . ?
C1 O2 Ti1 135.0(4) . . ?
C23 O5 Ti1 134.3(4) . 3_665 ?
C11 O3 Ti1 138.2(4) . . ?
C37 O10 Ti2 135.7(3) . . ?
C24 O8 Ti1 134.4(4) . . ?
O8 C24 C25 118.7(5) . . ?
O7 C24 O8 120.5(5) . . ?
O7 C24 C25 120.8(5) . . ?
C36 C45 C40 119.6(5) . . ?
C36 C45 C44 123.6(5) . . ?
C44 C45 C40 116.8(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 O2 120.6(6) . . ?
O1 C1 C2 120.3(6) . . ?
O4 C14 C13 119.7(5) . . ?
O4 C14 C15 119.5(5) . . ?
C13 C14 C15 120.9(5) . . ?
C30 C31 C32 121.0(6) . . ?
C31 C32 C33 123.7(5) . . ?
C31 C32 C27 116.8(5) . . ?
C33 C32 C27 119.5(5) . . ?
O11 C46 C38 120.8(5) . . ?
O12 C46 O11 121.6(6) . . ?
O12 C46 C38 117.6(5) . . ?
O5 C23 C15 119.9(5) . . ?
O6 C23 O5 121.2(6) . . ?
O6 C23 C15 118.9(5) . . ?
C38 C39 C40 121.9(5) . . ?
C45 C36 C35 121.8(5) . . ?
C37 C36 C45 119.0(5) . . ?
C37 C36 C35 119.0(5) . . ?
C32 C33 C35 121.5(5) . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 C35 118.7(5) . . ?
C34 C25 C24 123.4(5) . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C34 118.9(5) . . ?
C39 C40 C45 119.4(5) . . ?
C39 C40 C41 121.0(6) . . ?
C41 C40 C45 119.6(6) . . ?
C20 C21 C22 121.1(6) . . ?
C16 C17 C22 119.3(6) . . ?
C16 C17 C18 121.7(6) . . ?
C18 C17 C22 119.0(6) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 C22 119.8(5) . . ?
C22 C13 C12 122.0(5) . . ?
O9 C34 C33 119.5(5) . . ?
O9 C34 C25 119.4(5) . . ?
C33 C34 C25 121.1(5) . . ?
C13 C12 C10 115.5(5) . . ?
C33 C35 C36 116.9(4) . . ?
C10 C9 C4 118.4(5) . . ?
C8 C9 C10 123.5(5) . . ?
C8 C9 C4 118.1(5) . . ?
O10 C37 C36 118.8(5) . . ?
O10 C37 C38 120.0(5) . . ?
C36 C37 C38 121.2(5) . . ?
C14 C15 C23 122.1(5) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 C23 119.1(5) . . ?
C21 C22 C17 117.8(5) . . ?
C13 C22 C21 123.2(5) . . ?
C13 C22 C17 119.0(5) . . ?
C9 C10 C12 120.7(5) . . ?
C11 C10 C12 119.6(5) . . ?
C11 C10 C9 119.6(5) . . ?
C2 C3 C4 121.4(6) . . ?
O3 C11 C10 119.0(5) . . ?
O3 C11 C2 120.2(5) . . ?
C10 C11 C2 120.8(5) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 C11 119.3(5) . . ?
C11 C2 C1 122.5(5) . . ?
C43 C44 C45 121.7(6) . . ?
C44 C43 C42 120.4(6) . . ?
C21 C20 C19 120.5(6) . . ?
C25 C26 C27 121.4(5) . . ?
C39 C38 C46 120.1(5) . . ?
C39 C38 C37 118.7(5) . . ?
C37 C38 C46 121.2(5) . . ?
C3 C4 C9 119.9(6) . . ?
C3 C4 C5 121.2(7) . . ?
C5 C4 C9 118.9(6) . . ?
C15 C16 C17 122.2(5) . . ?
C26 C27 C32 119.3(5) . . ?
C28 C27 C32 120.5(6) . . ?
C28 C27 C26 120.2(6) . . ?
C19 C18 C17 121.4(6) . . ?
C31 C30 C29 122.0(6) . . ?
C42 C41 C40 121.5(6) . . ?
C8 C7 C6 122.3(7) . . ?
C7 C8 C9 119.6(6) . . ?
C18 C19 C20 120.2(6) . . ?
C41 C42 C43 120.0(6) . . ?
C28 C29 C30 119.9(6) . . ?
C29 C28 C27 119.7(6) . . ?
C6 C5 C4 121.9(7) . . ?
C5 C6 C7 118.9(7) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.064 -0.036 -0.046 7175 2023 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-204_sq
_database_code_depnum_ccdc_archive 'CCDC 1909875'
loop_
_audit_author_name
_audit_author_address
'Yan-Ping He'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(Ag H6 N2), 1(C138 H72 O36 Ti4), 1(C4 H12 N1), 27(H2 O), 0.33(H3 O3)'
_chemical_formula_sum            'C142 H175 Ag6 N13 O64 Ti4'
_chemical_formula_weight         3926.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   24.1540(2)
_cell_length_b                   24.1540(2)
_cell_length_c                   48.8604(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24686.8(5)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    49939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2430
_cell_measurement_theta_min      1.9320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            88557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.328
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50   20.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50   20.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50   20.00    --  -28.00  45.00   0.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037582000
_diffrn_orient_matrix_UB_12      0.0018314000
_diffrn_orient_matrix_UB_13      -0.0144304000
_diffrn_orient_matrix_UB_21      0.0291265000
_diffrn_orient_matrix_UB_22      0.0293524000
_diffrn_orient_matrix_UB_23      0.0013821000
_diffrn_orient_matrix_UB_31      0.0169504000
_diffrn_orient_matrix_UB_32      -0.0168898000
_diffrn_orient_matrix_UB_33      0.0008069000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                18507
_reflns_number_total             20101
_reflns_odcompleteness_completeness 97.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.25
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 8209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         20101
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+62.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 N5-C2
 1.53 with sigma of 0.002
 N5-C1_$1
 1.53 with sigma of 0.002
 H22A-O21
 2.1 with sigma of 0.002
 H17A-O16
 2.1 with sigma of 0.002
 H18A-O16
 2.1 with sigma of 0.002
 H14C-O13
 1.9 with sigma of 0.002
 H2A-H13A_$2
 2.2 with sigma of 0.002
 H16B-H15B
 2.25 with sigma of 0.002
 H15B-H14D
 2.15 with sigma of 0.002
4. Rigid bond restraints
 N5, C1, C2, H1D, H1E, H1F, H2D, H2E, H2F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Others
 Fixed Sof: H2D(0.33333) H2E(0.33333) H2F(0.33333) H17A(0.33333)
7.a Riding coordinates:
 N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), C1(H1D,
 H1E,H1F), C2(H2D,H2E,H2F), O13(H13A,H13B), O22(H22A,H22B), O17(H17A), O20(H20A,
 H20B), O14(H14C,H14D), O18(H18A,H18B), O21(H21A,H21B), O16(H16A,H16B),
 O19(H19A,H19B), O15(H15A,H15B)
7.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C14(H14A,H14B)
7.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C5(H5), C36(H36), C40(H40), C31(H31), C32(H32), C18(H18), C42(H42),
 C22(H22), C20(H20), C41(H41), C9(H9), C7(H7), C10(H10), C34(H34), C19(H19),
 C45(H45), C8(H8), C33(H33), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.66521(2) 1.04949(2) 0.54934(2) 0.04286(12) Uani 1 1 d . . . . .
Ag1 Ag 0.63633(3) 0.78107(3) 0.51895(2) 0.04485(12) Uani 1 1 d . . . . .
Ti1 Ti 0.48635(3) 0.91220(3) 0.43609(2) 0.01840(12) Uani 1 1 d . . . . .
Ti2 Ti 0.333333 0.666667 0.58700(2) 0.01743(19) Uani 1 3 d S T P . .
O7 O 0.48269(14) 0.89074(14) 0.47330(6) 0.0198(5) Uani 1 1 d . . . . .
O8 O 0.67573(15) 1.01791(17) 0.46108(7) 0.0282(6) Uani 1 1 d . . . . .
O10 O 0.37334(14) 0.74249(14) 0.56672(6) 0.0199(5) Uani 1 1 d . . . . .
O4 O 0.49518(14) 0.84332(14) 0.42426(6) 0.0202(5) Uani 1 1 d . . . . .
O11 O 0.30915(15) 0.71557(15) 0.61277(6) 0.0225(5) Uani 1 1 d . U . . .
O3 O 0.47152(14) 0.60286(14) 0.43255(7) 0.0211(5) Uani 1 1 d . . . . .
O6 O 0.52288(19) 0.94537(18) 0.35259(7) 0.0299(7) Uani 1 1 d . . . . .
O2 O 0.61596(18) 0.56215(18) 0.44871(9) 0.0335(8) Uani 1 1 d . . . . .
O9 O 0.57897(15) 0.97170(16) 0.44327(7) 0.0250(6) Uani 1 1 d . . . . .
O5 O 0.50404(16) 0.94018(15) 0.39679(6) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.51200(15) 0.52250(15) 0.44137(7) 0.0238(6) Uani 1 1 d . . . . .
O12 O 0.2933(3) 0.7898(2) 0.63091(9) 0.0414(10) Uani 1 1 d . . . . .
C26 C 0.31090(19) 0.7694(2) 0.61136(8) 0.0208(6) Uani 1 1 d . . . . .
C17 C 0.6202(2) 0.8290(2) 0.44420(9) 0.0244(7) Uani 1 1 d . . . . .
H17 H 0.588889 0.839297 0.440019 0.029 Uiso 1 1 calc R . . . .
C47 C 0.61776(19) 0.9782(2) 0.46262(8) 0.0212(7) Uani 1 1 d . . . . .
C37 C 0.42997(18) 0.81883(18) 0.52073(8) 0.0187(6) Uani 1 1 d . . . . .
H37A H 0.409276 0.816069 0.503363 0.022 Uiso 1 1 calc R . . . .
H37B H 0.422900 0.776488 0.524847 0.022 Uiso 1 1 calc R . . . .
C29 C 0.39654(18) 0.83632(18) 0.54267(8) 0.0193(6) Uani 1 1 d . . . . .
C30 C 0.38751(19) 0.89055(19) 0.54006(9) 0.0211(6) Uani 1 1 d . . . . .
C48 C 0.52468(18) 0.89712(18) 0.49247(8) 0.0189(6) Uani 1 1 d . . . . .
C14 C 0.4883(2) 0.72525(19) 0.42785(8) 0.0203(6) Uani 1 1 d . . . . .
H14A H 0.448986 0.684474 0.426528 0.024 Uiso 1 1 calc R . . . .
H14B H 0.482479 0.749808 0.442116 0.024 Uiso 1 1 calc R . . . .
C38 C 0.50166(19) 0.86339(19) 0.51700(8) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.5619(3) 1.0079(2) 0.54972(11) 0.0400(10) Uani 1 1 d . . . . .
H3A H 0.552509 1.038593 0.552773 0.048 Uiso 1 1 d R . . . .
H3B H 0.545269 0.978813 0.562983 0.048 Uiso 1 1 d R . . . .
H3C H 0.545629 0.989423 0.533673 0.048 Uiso 1 1 d R . . . .
C24 C 0.53014(19) 0.6505(2) 0.43816(8) 0.0209(6) Uani 1 1 d . . . . .
N1 N 0.5403(3) 0.7432(3) 0.50579(11) 0.0423(11) Uani 1 1 d . . . . .
H1A H 0.526884 0.770475 0.509860 0.051 Uiso 1 1 d R . . . .
H1B H 0.515784 0.706145 0.514229 0.051 Uiso 1 1 d R . . . .
H1C H 0.537834 0.736885 0.487789 0.051 Uiso 1 1 d R . . . .
C13 C 0.5021(2) 0.8196(2) 0.40068(8) 0.0214(7) Uani 1 1 d . . . . .
C35 C 0.3529(2) 0.9030(2) 0.56061(9) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.5249(2) 0.8319(2) 0.35213(9) 0.0261(7) Uani 1 1 d . . . . .
H5 H 0.535000 0.856338 0.336251 0.031 Uiso 1 1 calc R . . . .
C36 C 0.3290(2) 0.8618(2) 0.58379(9) 0.0242(7) Uani 1 1 d . . . . .
H36 H 0.307921 0.870687 0.597536 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5134(2) 0.9167(2) 0.37466(9) 0.0231(7) Uani 1 1 d . . . . .
C40 C 0.5275(2) 0.8347(2) 0.56280(9) 0.0251(7) Uani 1 1 d . . . . .
H40 H 0.484191 0.808662 0.566597 0.030 Uiso 1 1 calc R . . . .
C28 C 0.36928(18) 0.79562(18) 0.56501(8) 0.0187(6) Uani 1 1 d . . . . .
C27 C 0.33653(19) 0.80933(18) 0.58620(8) 0.0201(6) Uani 1 1 d . . . . .
C21 C 0.6532(2) 0.7504(2) 0.45112(9) 0.0248(7) Uani 1 1 d . . . . .
C25 C 0.5691(2) 0.5699(2) 0.44513(9) 0.0241(7) Uani 1 1 d . . . . .
C15 C 0.54216(19) 0.71299(19) 0.43650(8) 0.0205(6) Uani 1 1 d . . . . .
C31 C 0.4100(2) 0.9318(2) 0.51714(9) 0.0235(7) Uani 1 1 d . . . . .
H31 H 0.433856 0.925809 0.503744 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5127(2) 0.8547(2) 0.37584(8) 0.0223(7) Uani 1 1 d . . . . .
C46 C 0.59151(19) 0.93749(18) 0.48779(8) 0.0194(6) Uani 1 1 d . . . . .
C32 C 0.3967(3) 0.9808(2) 0.51454(10) 0.0284(8) Uani 1 1 d . . . . .
H32 H 0.410719 1.006752 0.499081 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5224(3) 0.7721(2) 0.35144(10) 0.0292(8) Uani 1 1 d . . . . .
N4 N 0.7672(2) 1.0868(2) 0.54639(10) 0.0360(9) Uani 1 1 d . . . . .
H4A H 0.787651 1.124850 0.554494 0.043 Uiso 1 1 d R . . . .
H4B H 0.777541 1.060220 0.554494 0.043 Uiso 1 1 d R . . . .
H4C H 0.778381 1.090990 0.528804 0.043 Uiso 1 1 d R . . . .
C12 C 0.4991(2) 0.7605(2) 0.40087(8) 0.0222(7) Uani 1 1 d . . . . .
C39 C 0.54651(19) 0.86765(19) 0.53722(8) 0.0209(6) Uani 1 1 d . . . . .
C16 C 0.6043(2) 0.7639(2) 0.44373(9) 0.0230(7) Uani 1 1 d . . . . .
C18 C 0.6800(2) 0.8765(2) 0.45058(11) 0.0283(8) Uani 1 1 d . . . . .
H18 H 0.689162 0.918764 0.450186 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6383(3) 0.8795(3) 0.57653(11) 0.0337(10) Uani 1 1 d . . . . .
H42 H 0.668158 0.883638 0.589608 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5797(2) 0.6364(2) 0.44500(9) 0.0228(7) Uani 1 1 d . . . . .
C11 C 0.5053(2) 0.7343(2) 0.37555(9) 0.0242(7) Uani 1 1 d . . . . .
C22 C 0.6396(2) 0.6864(2) 0.45106(10) 0.0258(8) Uani 1 1 d . . . . .
H22 H 0.672038 0.677737 0.455241 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7155(2) 0.8011(2) 0.45767(11) 0.0300(9) Uani 1 1 d . . . . .
H20 H 0.747536 0.791723 0.461867 0.036 Uiso 1 1 calc R . . . .
C41 C 0.5722(3) 0.8409(2) 0.58196(10) 0.0299(9) Uani 1 1 d . . . . .
H41 H 0.558710 0.819433 0.598588 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5042(3) 0.6483(3) 0.34873(11) 0.0379(11) Uani 1 1 d . . . . .
H9 H 0.495850 0.606399 0.347447 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5352(3) 0.7491(3) 0.32649(11) 0.0391(12) Uani 1 1 d . . . . .
H7 H 0.548829 0.775055 0.311044 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4939(3) 0.6703(2) 0.37322(10) 0.0294(8) Uani 1 1 d . . . . .
H10 H 0.479490 0.643353 0.388345 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3409(2) 0.9545(2) 0.55763(11) 0.0287(8) Uani 1 1 d . . . . .
H34 H 0.318506 0.962370 0.571134 0.034 Uiso 1 1 calc R . . . .
C19 C 0.7290(2) 0.8627(2) 0.45790(11) 0.0319(9) Uani 1 1 d . . . . .
H19 H 0.769536 0.895464 0.462738 0.038 Uiso 1 1 calc R . . . .
C45 C 0.63422(19) 0.9405(2) 0.50718(9) 0.0227(7) Uani 1 1 d . . . . .
H45 H 0.677794 0.965796 0.503828 0.027 Uiso 1 1 calc R . . . .
C44 C 0.61377(19) 0.9062(2) 0.53202(9) 0.0228(7) Uani 1 1 d . . . . .
C8 C 0.5275(4) 0.6891(3) 0.32541(12) 0.0439(14) Uani 1 1 d . . . . .
H8 H 0.537414 0.674871 0.309466 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3621(3) 0.9925(2) 0.53500(11) 0.0311(9) Uani 1 1 d . . . . .
H33 H 0.353858 1.026019 0.532958 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6583(2) 0.9106(2) 0.55216(10) 0.0280(8) Uani 1 1 d . . . . .
H43 H 0.701865 0.935182 0.548620 0.034 Uiso 1 1 calc R . . . .
N2 N 0.7247(4) 0.8211(3) 0.53091(15) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.728877 0.792579 0.540906 0.077 Uiso 1 1 d DR . . . .
H2B H 0.735907 0.855959 0.540906 0.077 Uiso 1 1 d R . . . .
H2C H 0.749887 0.831490 0.516266 0.077 Uiso 1 1 d R . . . .
N5 N 0.333333 0.666667 0.3114(4) 0.095(5) Uani 1 3 d DS TU P . .
C1 C 0.3806(10) 0.7321(7) 0.2994(5) 0.147(7) Uani 1 1 d D U . . .
H1D H 0.374027 0.765876 0.305748 0.221 Uiso 1 1 d R U . . .
H1E H 0.380637 0.731696 0.279718 0.221 Uiso 1 1 d R U . . .
H1F H 0.420987 0.738796 0.305958 0.221 Uiso 1 1 d R U . . .
C2 C 0.333333 0.666667 0.3427(4) 0.166(11) Uani 1 3 d DS TU P . .
H2D H 0.326820 0.700450 0.349226 0.249 Uiso 0.3333 1 d R U . A -1
H2E H 0.373630 0.673170 0.349226 0.249 Uiso 0.3333 1 d R U . A -1
H2F H 0.299540 0.626360 0.349226 0.249 Uiso 0.3333 1 d R U . A -1
O13 O 0.6034(2) 1.0764(2) 0.36044(10) 0.0462(10) Uani 1 1 d D . . . .
H13A H 0.627376 1.088444 0.374544 0.069 Uiso 1 1 d DR . . . .
H13B H 0.587536 1.036144 0.360044 0.069 Uiso 1 1 d R . . . .
O22 O 0.7897(2) 1.0686(3) 0.48753(10) 0.0612(18) Uani 1 1 d . . . . .
H22A H 0.801387 1.103499 0.479033 0.092 Uiso 1 1 d DR . . . .
H22B H 0.752327 1.043339 0.481483 0.092 Uiso 1 1 d R . . . .
O17 O 0.666667 1.333333 0.3877(3) 0.074(3) Uani 1 3 d S T P . .
H17A H 0.703740 1.345770 0.394105 0.110 Uiso 0.3333 1 d DR . . . .
O20 O 0.6226(3) 1.0940(3) 0.41604(12) 0.0541(12) Uani 1 1 d . U . . .
H20A H 0.661252 1.118343 0.420822 0.081 Uiso 1 1 d R . . . .
H20B H 0.611012 1.059502 0.424862 0.081 Uiso 1 1 d R . . . .
O14 O 0.6462(3) 1.1768(2) 0.32635(14) 0.0632(15) Uani 1 1 d . U . . .
H14C H 0.635371 1.154718 0.340948 0.095 Uiso 1 1 d DR . . . .
H14D H 0.681111 1.211478 0.328968 0.095 Uiso 1 1 d DR . . . .
O18 O 0.7448(3) 1.1947(3) 0.42307(15) 0.0710(18) Uani 1 1 d . . . . .
H18A H 0.749786 1.231807 0.425403 0.106 Uiso 1 1 d DR . . . .
H18B H 0.767816 1.191377 0.435393 0.106 Uiso 1 1 d R . . . .
O21 O 0.8174(5) 1.1941(3) 0.46722(16) 0.099(3) Uani 1 1 d D . . . .
H21A H 0.856822 1.216153 0.463216 0.148 Uiso 1 1 d R . . . .
H21B H 0.812332 1.214323 0.480316 0.148 Uiso 1 1 d R . . . .
O16 O 0.7620(3) 1.3044(4) 0.39808(15) 0.089(2) Uani 1 1 d D . . . .
H16A H 0.801608 1.320448 0.401417 0.134 Uiso 1 1 d R . . . .
H16B H 0.758848 1.298269 0.380877 0.134 Uiso 1 1 d DR . . . .
O19 O 0.5448(5) 1.1425(5) 0.4231(2) 0.092(2) Uani 1 1 d . U . . .
H19A H 0.510880 1.114080 0.430857 0.138 Uiso 1 1 d R . . . .
H19B H 0.567330 1.124720 0.421037 0.138 Uiso 1 1 d R . . . .
O15 O 0.7714(6) 1.2878(4) 0.34192(15) 0.147(5) Uiso 1 1 d . . . . .
H15A H 0.802885 1.296752 0.331476 0.221 Uiso 1 1 d R . . . .
H15B H 0.754775 1.308742 0.335326 0.221 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 N3 2.176(6) . ?
Ag2 N4 2.163(5) . ?
Ag1 N1 2.123(7) . ?
Ag1 N2 1.942(8) . ?
Ti1 O7 1.881(3) . ?
Ti1 O4 1.872(3) . ?
Ti1 O3 1.874(3) 2_665 ?
Ti1 O9 1.995(3) . ?
Ti1 O5 2.009(3) . ?
Ti1 O1 1.999(3) 2_665 ?
Ti2 O10 1.871(3) 3_565 ?
Ti2 O10 1.871(3) . ?
Ti2 O10 1.871(3) 2_665 ?
Ti2 O11 2.003(3) . ?
Ti2 O11 2.003(3) 3_565 ?
Ti2 O11 2.003(3) 2_665 ?
O7 C48 1.332(5) . ?
O8 C47 1.242(5) . ?
O10 C28 1.338(5) . ?
O4 C13 1.334(5) . ?
O11 C26 1.281(5) . ?
O3 C24 1.333(5) . ?
O6 C3 1.240(5) . ?
O2 C25 1.248(5) . ?
O9 C47 1.284(5) . ?
O5 C3 1.293(5) . ?
O1 C25 1.291(5) . ?
O12 C26 1.243(5) . ?
C26 C27 1.493(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.420(6) . ?
C17 C18 1.358(6) . ?
C47 C46 1.502(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C29 1.523(5) . ?
C37 C38 1.525(5) . ?
C29 C30 1.437(6) . ?
C29 C28 1.395(5) . ?
C30 C35 1.432(6) . ?
C30 C31 1.414(6) . ?
C48 C38 1.399(5) . ?
C48 C46 1.426(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(6) . ?
C14 C12 1.519(6) . ?
C38 C39 1.431(5) . ?
N3 H3A 0.8887 . ?
N3 H3B 0.8903 . ?
N3 H3C 0.8905 . ?
C24 C15 1.389(6) . ?
C24 C23 1.438(6) . ?
N1 H1A 0.8906 . ?
N1 H1B 0.8894 . ?
N1 H1C 0.8894 . ?
C13 C4 1.428(5) . ?
C13 C12 1.394(6) . ?
C35 C36 1.425(6) . ?
C35 C34 1.420(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(6) . ?
C5 C6 1.416(7) . ?
C36 H36 0.9300 . ?
C36 C27 1.373(6) . ?
C3 C4 1.490(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.429(6) . ?
C40 C41 1.380(6) . ?
C28 C27 1.438(5) . ?
C21 C16 1.419(6) . ?
C21 C22 1.411(6) . ?
C21 C20 1.422(6) . ?
C25 C23 1.496(6) . ?
C15 C16 1.430(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C46 C45 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.419(7) . ?
C6 C11 1.420(6) . ?
C6 C7 1.437(7) . ?
N4 H4A 0.8896 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8915 . ?
C12 C11 1.431(6) . ?
C39 C44 1.435(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.426(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.416(8) . ?
C42 C43 1.361(7) . ?
C23 C22 1.375(6) . ?
C11 C10 1.432(6) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.357(7) . ?
C41 H41 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.382(7) . ?
C9 C8 1.425(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(8) . ?
C10 H10 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.363(7) . ?
C19 H19 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.412(6) . ?
C44 C43 1.422(6) . ?
C8 H8 0.9300 . ?
C33 H33 0.9300 . ?
C43 H43 0.9300 . ?
N2 H2A 0.8902 . ?
N2 H2B 0.8906 . ?
N2 H2C 0.8896 . ?
N5 C1 1.530(3) . ?
N5 C1 1.530(3) 3_565 ?
N5 C1 1.530(3) 2_665 ?
N5 C2 1.530(3) . ?
C1 H1D 0.9591 . ?
C1 H1E 0.9601 . ?
C1 H1F 0.9600 . ?
C2 H2D 0.9599 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9601 . ?
O13 H13A 0.8526 . ?
O13 H13B 0.8497 . ?
O22 H22A 0.8506 . ?
O22 H22B 0.8501 . ?
O17 H17A 0.8499 2_775 ?
O17 H17A 0.8498 . ?
O17 H17A 0.8499 3_575 ?
O20 H20A 0.8498 . ?
O20 H20B 0.8509 . ?
O14 H14C 0.8502 . ?
O14 H14D 0.8498 . ?
O18 H18A 0.8499 . ?
O18 H18B 0.8496 . ?
O21 H21A 0.8497 . ?
O21 H21B 0.8504 . ?
O16 H16A 0.8497 . ?
O16 H16B 0.8502 . ?
O19 H19A 0.8494 . ?
O19 H19B 0.8502 . ?
O15 H15A 0.8495 . ?
O15 H15B 0.8499 . ?

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
N4 Ag2 N3 175.92(18) . . ?
N2 Ag1 N1 176.4(2) . . ?
O7 Ti1 O9 84.81(13) . . ?
O7 Ti1 O5 171.65(14) . . ?
O7 Ti1 O1 96.91(14) . 2_665 ?
O4 Ti1 O7 93.68(13) . . ?
O4 Ti1 O3 94.74(14) . 2_665 ?
O4 Ti1 O9 96.29(15) . . ?
O4 Ti1 O5 84.50(13) . . ?
O4 Ti1 O1 169.41(14) . 2_665 ?
O3 Ti1 O7 92.99(13) 2_665 . ?
O3 Ti1 O9 168.87(15) 2_665 . ?
O3 Ti1 O5 95.29(14) 2_665 . ?
O3 Ti1 O1 84.63(13) 2_665 2_665 ?
O9 Ti1 O5 87.28(14) . . ?
O9 Ti1 O1 84.81(14) . 2_665 ?
O1 Ti1 O5 85.03(14) 2_665 . ?
O10 Ti2 O10 94.54(13) . 3_565 ?
O10 Ti2 O10 94.54(13) . 2_665 ?
O10 Ti2 O10 94.54(13) 2_665 3_565 ?
O10 Ti2 O11 169.77(13) 2_665 3_565 ?
O10 Ti2 O11 85.18(12) 2_665 2_665 ?
O10 Ti2 O11 95.68(13) . 3_565 ?
O10 Ti2 O11 95.68(13) 2_665 . ?
O10 Ti2 O11 95.68(13) 3_565 2_665 ?
O10 Ti2 O11 169.77(13) 3_565 . ?
O10 Ti2 O11 169.77(13) . 2_665 ?
O10 Ti2 O11 85.17(12) . . ?
O10 Ti2 O11 85.18(12) 3_565 3_565 ?
O11 Ti2 O11 84.68(14) . 3_565 ?
O11 Ti2 O11 84.68(14) . 2_665 ?
O11 Ti2 O11 84.68(14) 2_665 3_565 ?
C48 O7 Ti1 136.1(3) . . ?
C28 O10 Ti2 136.3(3) . . ?
C13 O4 Ti1 138.0(3) . . ?
C26 O11 Ti2 133.9(3) . . ?
C24 O3 Ti1 137.3(3) . 3_565 ?
C47 O9 Ti1 134.8(3) . . ?
C3 O5 Ti1 134.9(3) . . ?
C25 O1 Ti1 135.0(3) . 3_565 ?
O11 C26 C27 119.5(3) . . ?
O12 C26 O11 121.1(4) . . ?
O12 C26 C27 119.4(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
O8 C47 O9 121.4(4) . . ?
O8 C47 C46 119.9(4) . . ?
O9 C47 C46 118.6(4) . . ?
H37A C37 H37B 107.2 . . ?
C29 C37 H37A 107.9 . . ?
C29 C37 H37B 107.9 . . ?
C29 C37 C38 117.4(3) . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C30 C29 C37 122.2(3) . . ?
C28 C29 C37 119.0(3) . . ?
C28 C29 C30 118.6(4) . . ?
C35 C30 C29 120.0(4) . . ?
C31 C30 C29 122.2(4) . . ?
C31 C30 C35 117.8(4) . . ?
O7 C48 C38 118.5(3) . . ?
O7 C48 C46 120.2(3) . . ?
C38 C48 C46 121.3(4) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C12 C14 H14A 108.5 . . ?
C12 C14 H14B 108.5 . . ?
C12 C14 C15 115.0(3) . . ?
C48 C38 C37 119.6(3) . . ?
C48 C38 C39 118.9(4) . . ?
C39 C38 C37 121.3(3) . . ?
Ag2 N3 H3A 109.1 . . ?
Ag2 N3 H3B 109.3 . . ?
Ag2 N3 H3C 109.9 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
O3 C24 C15 118.8(4) . . ?
O3 C24 C23 119.6(4) . . ?
C15 C24 C23 121.7(4) . . ?
Ag1 N1 H1A 109.7 . . ?
Ag1 N1 H1B 109.1 . . ?
Ag1 N1 H1C 109.8 . . ?
H1A N1 H1B 109.6 . . ?
H1A N1 H1C 109.2 . . ?
H1B N1 H1C 109.4 . . ?
O4 C13 C4 120.2(4) . . ?
O4 C13 C12 118.7(3) . . ?
C12 C13 C4 121.0(4) . . ?
C36 C35 C30 119.1(4) . . ?
C34 C35 C30 120.6(4) . . ?
C34 C35 C36 120.3(4) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C35 C36 H36 119.4 . . ?
C27 C36 C35 121.2(4) . . ?
C27 C36 H36 119.4 . . ?
O6 C3 O5 120.4(4) . . ?
O6 C3 C4 120.1(4) . . ?
O5 C3 C4 119.5(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.1(4) . . ?
O10 C28 C29 119.3(3) . . ?
O10 C28 C27 119.2(3) . . ?
C29 C28 C27 121.4(3) . . ?
C36 C27 C26 117.6(4) . . ?
C36 C27 C28 119.5(4) . . ?
C28 C27 C26 122.8(3) . . ?
C16 C21 C20 120.3(4) . . ?
C22 C21 C16 119.0(4) . . ?
C22 C21 C20 120.7(4) . . ?
O2 C25 O1 122.3(4) . . ?
O2 C25 C23 118.7(4) . . ?
O1 C25 C23 119.0(4) . . ?
C24 C15 C14 119.3(4) . . ?
C24 C15 C16 118.6(4) . . ?
C16 C15 C14 122.0(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C13 C4 C3 122.5(4) . . ?
C5 C4 C13 119.3(4) . . ?
C5 C4 C3 118.1(4) . . ?
C48 C46 C47 122.8(4) . . ?
C45 C46 C47 118.0(4) . . ?
C45 C46 C48 119.2(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C5 C6 C11 119.2(4) . . ?
C5 C6 C7 120.5(5) . . ?
C11 C6 C7 120.3(5) . . ?
Ag2 N4 H4A 109.3 . . ?
Ag2 N4 H4B 110.0 . . ?
Ag2 N4 H4C 109.2 . . ?
H4A N4 H4B 109.6 . . ?
H4A N4 H4C 109.3 . . ?
H4B N4 H4C 109.4 . . ?
C13 C12 C14 119.1(4) . . ?
C13 C12 C11 118.9(4) . . ?
C11 C12 C14 122.0(4) . . ?
C38 C39 C44 119.7(4) . . ?
C40 C39 C38 122.8(4) . . ?
C40 C39 C44 117.5(4) . . ?
C17 C16 C15 122.8(4) . . ?
C21 C16 C17 117.0(4) . . ?
C21 C16 C15 120.1(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C24 C23 C25 122.7(4) . . ?
C22 C23 C24 118.4(4) . . ?
C22 C23 C25 118.8(4) . . ?
C6 C11 C12 119.6(4) . . ?
C6 C11 C10 117.8(4) . . ?
C12 C11 C10 122.6(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.5 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.9(4) . . ?
C44 C45 H45 119.1 . . ?
C45 C44 C39 118.9(4) . . ?
C45 C44 C43 121.4(4) . . ?
C43 C44 C39 119.7(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C42 C43 C44 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
Ag1 N2 H2A 107.5 . . ?
Ag1 N2 H2B 112.0 . . ?
Ag1 N2 H2C 108.9 . . ?
H2A N2 H2B 109.4 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.4 . . ?
C1 N5 C1 106.2(14) 2_665 3_565 ?
C1 N5 C1 106.2(14) . 3_565 ?
C1 N5 C1 106.2(14) 2_665 . ?
C1 N5 C2 112.5(13) 2_665 . ?
C1 N5 C2 112.5(13) . . ?
C1 N5 C2 112.5(13) 3_565 . ?
N5 C1 H1D 113.5 . . ?
N5 C1 H1E 112.2 . . ?
N5 C1 H1F 102.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.4 . . ?
N5 C2 H2D 109.5 . . ?
N5 C2 H2E 109.5 . . ?
N5 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
H13A O13 H13B 104.4 . . ?
H22A O22 H22B 104.5 . . ?
H17A O17 H17A 107.1 . 2_775 ?
H17A O17 H17A 107.1 2_775 3_575 ?
H17A O17 H17A 107.1 . 3_575 ?
H20A O20 H20B 104.4 . . ?
H14C O14 H14D 109.5 . . ?
H18A O18 H18B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
H19A O19 H19B 104.5 . . ?
H15A O15 H15B 104.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.807
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)
# start Validation Reply Form
_vrf_PLAT109_PTC-204_sq          
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check      
RESPONSE: We carried out the "TWIN LAW" operation on the structure. And 
successfully reduced the Flack value.
;
_vrf_PLAT420_PTC-204_sq          
;
PROBLEM: D-H Without Acceptor       O1       --H1E      .     Please Check      
RESPONSE: We have examined the structure carefully,there is a large amount of 
disorder in the structure with no strong Q peak near the atom as a receptor.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-206_sq
_database_code_depnum_ccdc_archive 'CCDC 1969618'
loop_
_audit_author_name
_audit_author_address
'Yan-Ping He'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C138 H72 O36 Ti4)'
_chemical_formula_sum            'C138 H72 O36 Ti4'
_chemical_formula_weight         2497.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ti o n c'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   25.5719(8)
_cell_length_b                   25.5719(8)
_cell_length_c                   73.128(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41413(3)
_cell_formula_units_Z            11.99988
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      60.1950
_cell_measurement_theta_min      5.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            27602
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        61.674
_diffrn_reflns_theta_max         61.674
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -35.25   0.45    2.00    --    0.00 178.00-180.00  115
  2  ω    -87.00 -35.25   0.45    2.00    --    0.00 178.00 -60.00  115
  3  ω     98.00 154.70   0.45    7.00    --   81.24 117.00 103.00  126
  4  ω    103.00 142.15   0.45    7.00    --   81.24 125.00-180.00   87
  5  ω     95.00 131.00   0.45    7.00    --   81.24 125.00 150.00   80
  6  ω      5.00 125.15   0.45    7.00    --   81.24 -15.00 120.00  267
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408301000
_diffrn_orient_matrix_UB_12      0.0342902000
_diffrn_orient_matrix_UB_13      0.0163722000
_diffrn_orient_matrix_UB_21      0.0077396000
_diffrn_orient_matrix_UB_22      0.0597058000
_diffrn_orient_matrix_UB_23      -0.0075449000
_diffrn_orient_matrix_UB_31      -0.0557716000
_diffrn_orient_matrix_UB_32      -0.0100682000
_diffrn_orient_matrix_UB_33      0.0109133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4224
_reflns_number_total             7105
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.049
_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)+(0.1123P)²+108.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01K) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00F(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C013(H013), C01A(H01A), C01G(H01G), C01C(H01C), C018(H018),
 C019(H019), C01P(H01P), C01R(H01R), C00S(H00S), C01B(H01B), C01M(H01M),
 C01J(H01J), C00V(H00V), C01H(H01H), C01N(H01N), C4(H4), C00T(H00T), C01I(H01I),
  C3(H3)
3.c Fitted hexagon refined as free rotating group:
 C013(C00M,C00U,C01A,C01G,C01C), C019(C01P,C01R,C01K,C00Y,C00S), C01M(C01J,
 C017,C00O,C00V,C01H), C4(C011,C00P,C00T,C01I,C3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.10249(4) 0.52199(4) 0.57260(2) 0.1063(4) Uani 1 1 d . . . . .
Ti02 Ti 0.333333 0.666667 0.47346(2) 0.1221(7) Uani 1 3 d S T P . .
O003 O 0.16091(14) 0.50155(14) 0.57641(5) 0.0914(10) Uani 1 1 d . . . . .
O004 O 0.39918(16) 0.54935(15) 0.58055(6) 0.0976(11) Uani 1 1 d . . . . .
O005 O 0.11940(14) 0.53652(15) 0.54760(6) 0.0955(11) Uani 1 1 d . . . . .
O006 O 0.01276(17) 0.33887(17) 0.56134(6) 0.1077(12) Uani 1 1 d . . . . .
O007 O 0.26856(19) 0.6095(2) 0.48664(5) 0.1065(12) Uani 1 1 d . . . . .
O008 O 0.04610(16) 0.43271(17) 0.56966(7) 0.1169(13) Uani 1 1 d . . . . .
O009 O 0.4934(2) 0.5627(2) 0.59802(8) 0.1341(17) Uani 1 1 d . . . . .
O00A O 0.02885(19) 0.52833(19) 0.56690(9) 0.1345(17) Uani 1 1 d . . . . .
O00B O 0.3142(3) 0.5975(3) 0.45631(6) 0.158(2) Uani 1 1 d . . . . .
C00C C 0.1689(2) 0.4553(2) 0.57183(8) 0.0890(14) Uani 1 1 d . . . . .
C00D C 0.1892(2) 0.5649(2) 0.51591(7) 0.0841(14) Uani 1 1 d . . . . .
H00A H 0.220869 0.605842 0.513292 0.101 Uiso 1 1 calc R . . . .
H00B H 0.197461 0.554297 0.527878 0.101 Uiso 1 1 calc R . . . .
C00E C 0.2272(2) 0.4631(2) 0.57227(7) 0.0865(14) Uani 1 1 d . . . . .
C00F C 0.2795(2) 0.5243(2) 0.57838(7) 0.0875(14) Uani 1 1 d . . . . .
H00C H 0.264756 0.552474 0.579545 0.105 Uiso 1 1 calc R . . . .
H00D H 0.310137 0.539498 0.568888 0.105 Uiso 1 1 calc R . . . .
C00G C 0.3094(3) 0.5231(2) 0.59665(8) 0.0918(15) Uani 1 1 d . . . . .
C00H C 0.1288(2) 0.5642(2) 0.51687(10) 0.0972(17) Uani 1 1 d . . . . .
C00I C 0.3689(3) 0.5358(2) 0.59638(9) 0.0956(17) Uani 1 1 d . . . . .
C00J C 0.1929(3) 0.5233(3) 0.50196(9) 0.0980(16) Uani 1 1 d . . . . .
C00K C 0.0972(2) 0.5504(2) 0.53304(11) 0.0990(18) Uani 1 1 d . . . . .
C00L C 0.1186(2) 0.3992(2) 0.56640(8) 0.0941(15) Uani 1 1 d . . . . .
C00N C 0.0550(2) 0.3888(3) 0.56579(9) 0.1023(17) Uani 1 1 d . . . . .
C00Q C 0.1272(2) 0.3525(2) 0.56156(8) 0.1055(18) Uani 1 1 d . . . . .
H00Q H 0.094047 0.315411 0.558452 0.127 Uiso 1 1 calc R . . . .
C00R C 0.2330(3) 0.5491(3) 0.48755(9) 0.1126(19) Uani 1 1 d . . . . .
O00W O -0.0406(2) 0.5385(3) 0.55233(10) 0.191(3) Uani 1 1 d . . . . .
C00X C 0.3983(3) 0.5334(3) 0.61265(11) 0.113(2) Uani 1 1 d . . . . .
C00Z C 0.0077(3) 0.5381(3) 0.55234(16) 0.135(3) Uani 1 1 d . . . . .
C010 C 0.0412(3) 0.5504(2) 0.53484(13) 0.119(2) Uani 1 1 d . . . . .
C012 C 0.4612(4) 0.5457(3) 0.61270(15) 0.149(3) Uani 1 1 d . . . . .
C013 C 0.29292(14) 0.42115(14) 0.56537(7) 0.121(2) Uani 1 1 d . . . . .
H013 H 0.326349 0.457676 0.568723 0.145 Uiso 1 1 calc R . . . .
C00M C 0.23543(16) 0.41407(14) 0.56622(6) 0.1036(18) Uani 1 1 d G . . . .
C00U C 0.18547(13) 0.35948(16) 0.56121(6) 0.1069(18) Uani 1 1 d G . . . .
C01A C 0.19300(16) 0.31195(13) 0.55535(7) 0.140(3) Uani 1 1 d G . . . .
H01A H 0.159577 0.275420 0.551993 0.167 Uiso 1 1 calc R . . . .
C01G C 0.25049(19) 0.31902(16) 0.55449(8) 0.171(4) Uani 1 1 d G . . . .
H01G H 0.255533 0.287222 0.550571 0.205 Uiso 1 1 calc R . . . .
C01C C 0.30045(14) 0.37362(18) 0.55951(8) 0.162(4) Uani 1 1 d G . . . .
H01C H 0.338920 0.378349 0.558936 0.194 Uiso 1 1 calc R . . . .
O014 O 0.4833(2) 0.5405(3) 0.62739(10) 0.223(4) Uani 1 1 d . . . . .
O015 O 0.2768(4) 0.5049(3) 0.44465(8) 0.218(3) Uani 1 1 d . . . . .
C018 C 0.0187(3) 0.5628(3) 0.51926(14) 0.145(3) Uani 1 1 d . . . . .
H018 H -0.017532 0.562936 0.520011 0.174 Uiso 1 1 calc R . . . .
C019 C 0.0869(2) 0.3684(2) 0.51920(7) 0.128(2) Uani 1 1 d . U . . .
H019 H 0.062860 0.349704 0.529364 0.153 Uiso 1 1 calc R . . . .
C01P C 0.0881(3) 0.33377(16) 0.50474(9) 0.199(4) Uani 1 1 d G U . . .
H01P H 0.064974 0.291883 0.505236 0.238 Uiso 1 1 calc R . . . .
C01R C 0.1240(3) 0.3617(2) 0.48955(8) 0.211(4) Uani 1 1 d G U . . .
H01R H 0.124890 0.338545 0.479876 0.253 Uiso 1 1 calc R . . . .
C01K C 0.1587(3) 0.4243(3) 0.48881(6) 0.166(3) Uani 1 1 d G U . . .
C00Y C 0.1574(2) 0.45897(17) 0.50327(7) 0.114(2) Uani 1 1 d G . . . .
C00S C 0.1215(2) 0.4310(2) 0.51846(6) 0.1043(17) Uani 1 1 d G . . . .
H00S H 0.120664 0.454189 0.528132 0.125 Uiso 1 1 calc R . . . .
C01B C 0.3663(4) 0.5189(3) 0.62858(12) 0.143(3) Uani 1 1 d . . . . .
H01B H 0.384716 0.516101 0.639216 0.171 Uiso 1 1 calc R . . . .
C01D C 0.2770(6) 0.5405(6) 0.45706(12) 0.177(4) Uani 1 1 d . . . . .
C01E C 0.2370(4) 0.5130(4) 0.47309(11) 0.150(3) Uani 1 1 d . . . . .
C01M C 0.2195(3) 0.4852(3) 0.64735(6) 0.211(5) Uani 1 1 d . . . . .
H01M H 0.199502 0.476192 0.658537 0.253 Uiso 1 1 calc R . . . .
C01J C 0.2778(3) 0.4947(3) 0.64631(6) 0.194(4) Uani 1 1 d G . . . .
H01J H 0.296954 0.492002 0.656795 0.232 Uiso 1 1 calc R . . . .
C017 C 0.3077(2) 0.5081(2) 0.62959(8) 0.127(2) Uani 1 1 d G . . . .
C00O C 0.2791(2) 0.51214(18) 0.61392(6) 0.1038(17) Uani 1 1 d G . . . .
C00V C 0.2207(2) 0.5027(2) 0.61496(7) 0.118(2) Uani 1 1 d G . . . .
H00V H 0.201620 0.505345 0.604476 0.141 Uiso 1 1 calc R . . . .
C01H C 0.1909(2) 0.4892(3) 0.63168(9) 0.164(3) Uani 1 1 d G . . . .
H01H H 0.151834 0.482864 0.632377 0.197 Uiso 1 1 calc R . . . .
C01N C 0.1984(5) 0.4518(5) 0.47430(12) 0.187(4) Uani 1 1 d . . . . .
H01N H 0.198974 0.427382 0.464952 0.225 Uiso 1 1 calc R . . . .
C4 C 0.02292(18) 0.5868(2) 0.48731(10) 0.185(5) Uani 1 1 d . . . . .
H4 H -0.015042 0.583175 0.488202 0.222 Uiso 1 1 calc R . . . .
C011 C 0.04834(19) 0.5750(2) 0.50243(8) 0.136(3) Uani 1 1 d G . . . .
C00P C 0.1051(2) 0.58048(19) 0.50109(7) 0.116(2) Uani 1 1 d G . . . .
C00T C 0.13640(18) 0.5977(2) 0.48462(8) 0.131(3) Uani 1 1 d G . . . .
H00T H 0.174357 0.601348 0.483728 0.157 Uiso 1 1 calc R . . . .
C01I C 0.1110(3) 0.6095(2) 0.46950(7) 0.156(3) Uani 1 1 d G . . . .
H01I H 0.131935 0.621016 0.458487 0.187 Uiso 1 1 calc R . . . .
C3 C 0.0542(3) 0.6040(2) 0.47084(8) 0.192(5) Uani 1 1 d G . . . .
H3 H 0.037236 0.611930 0.460724 0.230 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O003 1.834(3) . ?
Ti01 O004 1.852(4) 3_565 ?
Ti01 O005 1.873(4) . ?
Ti01 O008 2.011(4) . ?
Ti01 O009 2.000(6) 3_565 ?
Ti01 O00A 2.013(5) . ?
Ti02 O007 1.840(5) 3_565 ?
Ti02 O007 1.840(5) . ?
Ti02 O007 1.840(5) 2_665 ?
Ti02 O00B 2.019(6) 3_565 ?
Ti02 O00B 2.019(6) . ?
Ti02 O00B 2.019(6) 2_665 ?
O003 C00C 1.340(6) . ?
O004 C00I 1.339(7) . ?
O005 C00K 1.336(7) . ?
O006 C00N 1.234(6) . ?
O007 C00R 1.347(8) . ?
O008 C00N 1.283(7) . ?
O009 C012 1.289(10) . ?
O00A C00Z 1.274(10) . ?
O00B C01D 1.282(12) . ?
C00C C00E 1.401(7) . ?
C00C C00L 1.423(7) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00H 1.536(7) . ?
C00D C00J 1.510(7) . ?
C00E C00F 1.531(6) . ?
C00E C00M 1.441(5) . ?
C00F H00C 0.9700 . ?
C00F H00D 0.9700 . ?
C00F C00G 1.547(7) . ?
C00G C00I 1.388(8) . ?
C00G C00O 1.434(7) . ?
C00H C00K 1.376(8) . ?
C00H C00P 1.459(7) . ?
C00I C00X 1.425(8) . ?
C00J C00R 1.387(9) . ?
C00J C00Y 1.431(7) . ?
C00K C010 1.437(8) . ?
C00L C00N 1.512(7) . ?
C00L C00Q 1.366(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.410(6) . ?
C00R C01E 1.440(10) . ?
O00W C00Z 1.239(7) . ?
C00X C012 1.475(10) . ?
C00X C01B 1.363(10) . ?
C00Z C010 1.484(11) . ?
C010 C018 1.383(10) . ?
C012 O014 1.252(8) . ?
C013 H013 0.9300 . ?
C013 C00M 1.3900 . ?
C013 C01C 1.3900 . ?
C00M C00U 1.3900 . ?
C00U C01A 1.3900 . ?
C01A H01A 0.9300 . ?
C01A C01G 1.3900 . ?
C01G H01G 0.9300 . ?
C01G C01C 1.3900 . ?
C01C H01C 0.9300 . ?
O015 C01D 1.284(10) . ?
C018 H018 0.9300 . ?
C018 C011 1.396(10) . ?
C019 H019 0.9300 . ?
C019 C01P 1.3900 . ?
C019 C00S 1.3900 . ?
C01P H01P 0.9300 . ?
C01P C01R 1.3900 . ?
C01R H01R 0.9300 . ?
C01R C01K 1.3900 . ?
C01K C00Y 1.3900 . ?
C01K C01N 1.392(11) . ?
C00Y C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C017 1.385(9) . ?
C01D C01E 1.482(13) . ?
C01E C01N 1.374(12) . ?
C01M H01M 0.9300 . ?
C01M C01J 1.3900 . ?
C01M C01H 1.3900 . ?
C01J H01J 0.9300 . ?
C01J C017 1.3900 . ?
C017 C00O 1.3900 . ?
C00O C00V 1.3900 . ?
C00V H00V 0.9300 . ?
C00V C01H 1.3900 . ?
C01H H01H 0.9300 . ?
C01N H01N 0.9300 . ?
C4 H4 0.9300 . ?
C4 C011 1.3900 . ?
C4 C3 1.3900 . ?
C011 C00P 1.3900 . ?
C00P C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00T C01I 1.3900 . ?
C01I H01I 0.9300 . ?
C01I C3 1.3900 . ?
C3 H3 0.9300 . ?

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
O003 Ti01 O004 94.36(16) . 3_565 ?
O003 Ti01 O005 93.70(16) . . ?
O003 Ti01 O008 85.21(15) . . ?
O003 Ti01 O009 97.43(19) . 3_565 ?
O003 Ti01 O00A 169.30(18) . . ?
O004 Ti01 O005 97.43(17) 3_565 . ?
O004 Ti01 O008 167.7(2) 3_565 . ?
O004 Ti01 O009 84.6(2) 3_565 3_565 ?
O004 Ti01 O00A 96.34(17) 3_565 . ?
O005 Ti01 O008 94.84(18) . . ?
O005 Ti01 O009 168.51(19) . 3_565 ?
O005 Ti01 O00A 85.1(2) . . ?
O008 Ti01 O00A 84.30(17) . . ?
O009 Ti01 O008 83.3(2) 3_565 . ?
O009 Ti01 O00A 83.5(2) 3_565 . ?
O007 Ti02 O007 95.10(16) 3_565 2_665 ?
O007 Ti02 O007 95.10(16) 3_565 . ?
O007 Ti02 O007 95.10(16) . 2_665 ?
O007 Ti02 O00B 95.1(2) 2_665 . ?
O007 Ti02 O00B 84.4(2) 2_665 2_665 ?
O007 Ti02 O00B 84.4(2) . . ?
O007 Ti02 O00B 95.1(2) . 3_565 ?
O007 Ti02 O00B 169.8(2) 3_565 . ?
O007 Ti02 O00B 169.8(2) 2_665 3_565 ?
O007 Ti02 O00B 169.8(2) . 2_665 ?
O007 Ti02 O00B 84.4(2) 3_565 3_565 ?
O007 Ti02 O00B 95.1(2) 3_565 2_665 ?
O00B Ti02 O00B 85.5(2) 3_565 . ?
O00B Ti02 O00B 85.5(2) 3_565 2_665 ?
O00B Ti02 O00B 85.5(2) 2_665 . ?
C00C O003 Ti01 136.1(3) . . ?
C00I O004 Ti01 138.3(3) . 2_665 ?
C00K O005 Ti01 138.1(4) . . ?
C00R O007 Ti02 139.5(4) . . ?
C00N O008 Ti01 132.6(4) . . ?
C012 O009 Ti01 133.3(4) . 2_665 ?
C00Z O00A Ti01 134.1(5) . . ?
C01D O00B Ti02 133.3(6) . . ?
O003 C00C C00E 119.3(4) . . ?
O003 C00C C00L 119.9(5) . . ?
C00E C00C C00L 120.8(5) . . ?
H00A C00D H00B 107.4 . . ?
C00H C00D H00A 108.3 . . ?
C00H C00D H00B 108.3 . . ?
C00J C00D H00A 108.3 . . ?
C00J C00D H00B 108.3 . . ?
C00J C00D C00H 116.0(4) . . ?
C00C C00E C00F 118.4(4) . . ?
C00C C00E C00M 118.5(4) . . ?
C00M C00E C00F 123.1(4) . . ?
C00E C00F H00C 108.6 . . ?
C00E C00F H00D 108.6 . . ?
C00E C00F C00G 114.8(4) . . ?
H00C C00F H00D 107.5 . . ?
C00G C00F H00C 108.6 . . ?
C00G C00F H00D 108.6 . . ?
C00I C00G C00F 118.5(5) . . ?
C00I C00G C00O 118.7(5) . . ?
C00O C00G C00F 122.7(5) . . ?
C00K C00H C00D 120.1(5) . . ?
C00K C00H C00P 118.5(5) . . ?
C00P C00H C00D 121.3(6) . . ?
O004 C00I C00G 119.8(5) . . ?
O004 C00I C00X 118.9(6) . . ?
C00G C00I C00X 121.2(7) . . ?
C00R C00J C00D 118.1(5) . . ?
C00R C00J C00Y 119.4(6) . . ?
C00Y C00J C00D 122.5(6) . . ?
O005 C00K C00H 118.6(5) . . ?
O005 C00K C010 118.9(7) . . ?
C00H C00K C010 122.5(6) . . ?
C00C C00L C00N 122.5(5) . . ?
C00Q C00L C00C 119.6(5) . . ?
C00Q C00L C00N 117.9(5) . . ?
O006 C00N O008 121.2(5) . . ?
O006 C00N C00L 119.8(6) . . ?
O008 C00N C00L 119.0(5) . . ?
C00L C00Q H00Q 119.5 . . ?
C00L C00Q C00U 121.1(5) . . ?
C00U C00Q H00Q 119.5 . . ?
O007 C00R C00J 119.8(6) . . ?
O007 C00R C01E 118.4(7) . . ?
C00J C00R C01E 121.7(7) . . ?
C00I C00X C012 122.4(8) . . ?
C01B C00X C00I 117.8(6) . . ?
C01B C00X C012 119.8(7) . . ?
O00A C00Z C010 120.3(6) . . ?
O00W C00Z O00A 121.7(10) . . ?
O00W C00Z C010 118.0(9) . . ?
C00K C010 C00Z 123.3(7) . . ?
C018 C010 C00K 116.9(8) . . ?
C018 C010 C00Z 119.8(7) . . ?
O009 C012 C00X 121.0(7) . . ?
O014 C012 O009 120.2(8) . . ?
O014 C012 C00X 118.8(10) . . ?
C00M C013 H013 120.0 . . ?
C00M C013 C01C 120.0 . . ?
C01C C013 H013 120.0 . . ?
C013 C00M C00E 120.4(3) . . ?
C013 C00M C00U 120.0 . . ?
C00U C00M C00E 119.6(3) . . ?
C00M C00U C00Q 120.3(3) . . ?
C00M C00U C01A 120.0 . . ?
C01A C00U C00Q 119.6(3) . . ?
C00U C01A H01A 120.0 . . ?
C01G C01A C00U 120.0 . . ?
C01G C01A H01A 120.0 . . ?
C01A C01G H01G 120.0 . . ?
C01A C01G C01C 120.0 . . ?
C01C C01G H01G 120.0 . . ?
C013 C01C H01C 120.0 . . ?
C01G C01C C013 120.0 . . ?
C01G C01C H01C 120.0 . . ?
C010 C018 H018 118.8 . . ?
C010 C018 C011 122.4(6) . . ?
C011 C018 H018 118.8 . . ?
C01P C019 H019 120.0 . . ?
C01P C019 C00S 120.0 . . ?
C00S C019 H019 120.0 . . ?
C019 C01P H01P 120.0 . . ?
C019 C01P C01R 120.0 . . ?
C01R C01P H01P 120.0 . . ?
C01P C01R H01R 120.0 . . ?
C01K C01R C01P 120.0 . . ?
C01K C01R H01R 120.0 . . ?
C01R C01K C01N 119.6(5) . . ?
C00Y C01K C01R 120.0 . . ?
C00Y C01K C01N 120.1(5) . . ?
C01K C00Y C00J 118.6(4) . . ?
C01K C00Y C00S 120.0 . . ?
C00S C00Y C00J 121.4(4) . . ?
C019 C00S H00S 120.0 . . ?
C00Y C00S C019 120.0 . . ?
C00Y C00S H00S 120.0 . . ?
C00X C01B H01B 118.6 . . ?
C00X C01B C017 122.8(7) . . ?
C017 C01B H01B 118.6 . . ?
O00B C01D O015 120.9(11) . . ?
O00B C01D C01E 121.1(8) . . ?
O015 C01D C01E 117.8(11) . . ?
C00R C01E C01D 122.0(8) . . ?
C01N C01E C00R 116.3(8) . . ?
C01N C01E C01D 121.6(8) . . ?
C01J C01M H01M 120.0 . . ?
C01J C01M C01H 120.0 . . ?
C01H C01M H01M 120.0 . . ?
C01M C01J H01J 120.0 . . ?
C017 C01J C01M 120.0 . . ?
C017 C01J H01J 120.0 . . ?
C01B C017 C01J 120.1(6) . . ?
C01B C017 C00O 119.9(6) . . ?
C01J C017 C00O 120.0 . . ?
C017 C00O C00G 119.2(4) . . ?
C017 C00O C00V 120.0 . . ?
C00V C00O C00G 120.7(4) . . ?
C00O C00V H00V 120.0 . . ?
C00O C00V C01H 120.0 . . ?
C01H C00V H00V 120.0 . . ?
C01M C01H C00V 120.0 . . ?
C01M C01H H01H 120.0 . . ?
C00V C01H H01H 120.0 . . ?
C01K C01N H01N 118.3 . . ?
C01E C01N C01K 123.4(7) . . ?
C01E C01N H01N 118.3 . . ?
C011 C4 H4 120.0 . . ?
C011 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C011 C018 119.3(4) . . ?
C4 C011 C00P 120.0 . . ?
C00P C011 C018 120.5(4) . . ?
C011 C00P C00H 118.6(4) . . ?
C00T C00P C00H 121.3(4) . . ?
C00T C00P C011 120.0 . . ?
C00P C00T H00T 120.0 . . ?
C00P C00T C01I 120.0 . . ?
C01I C00T H00T 120.0 . . ?
C00T C01I H01I 120.0 . . ?
C3 C01I C00T 120.0 . . ?
C3 C01I H01I 120.0 . . ?
C4 C3 H3 120.0 . . ?
C01I C3 C4 120.0 . . ?
C01I C3 H3 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 -0.026 -0.003 12567 3373 ' '

_platon_squeeze_void_probe_radius 1.20
_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 3.414
_oxdiff_exptl_absorpt_empirical_full_min 0.634
# start Validation Reply Form
_vrf_THETM01_PTC-206_sq          
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5555
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT023_PTC-206_sq          
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.57 Ang-1 
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
# end Validation Reply Form
