#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:26:19 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705231
loop_
_publ_author_name
'Silva, Débora E S'
'Becceneri, Amanda B.'
'Santiago, João V B'
'Gomes Neto, José A'
'Ellena, Javier'
'Cominetti, Márcia R'
'Pereira, José C M'
'Hannon, Michael J.'
'Netto, Adelino V. G.'
_publ_section_title
;
 Silver(I) complexes of 3-methoxy-4-hydroxybenzaldehyde thiosemicarbazones
 and triphenylphosphine: structural, cytotoxicity, and apoptotic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16474
_journal_page_last               16487
_journal_paper_doi               10.1039/d0dt01134g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H54 Ag Cl N4 O2 P2 S'
_chemical_formula_sum            'C47 H49 Ag Cl2 N6 O2 P2 S0.12'
_chemical_formula_weight         974.64
_chemical_name_systematic        'DES 6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-20
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-03-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.951(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.5169(10)
_cell_length_b                   10.2681(3)
_cell_length_c                   43.6410(13)
_cell_measurement_reflns_used    24530
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9960
_cell_measurement_theta_min      2.7220
_cell_volume                     11143.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 117.00   0.75   12.18    --   27.63  54.00   0.00  248
  2  ω    -69.00 117.00   0.75   12.18    --   27.63  54.00  60.00  248
  3  ω    -69.00 117.00   0.75   12.18    --   27.63  54.00   0.00  248
  4  ω    -69.00   1.50   0.75   12.18    --   27.63  54.00-150.00   94
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0040719000
_diffrn_orient_matrix_UB_12      0.0192397000
_diffrn_orient_matrix_UB_13      0.0159820000
_diffrn_orient_matrix_UB_21      -0.0281839000
_diffrn_orient_matrix_UB_22      0.0004834000
_diffrn_orient_matrix_UB_23      -0.0012918000
_diffrn_orient_matrix_UB_31      0.0010755000
_diffrn_orient_matrix_UB_32      -0.0663213000
_diffrn_orient_matrix_UB_33      0.0046229000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            94501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.487
_diffrn_reflns_theta_min         2.549
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         22366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0530
_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)+(0.0567P)²+3.2233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10718
_reflns_number_total             22366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01134g2.cif
_cod_data_source_block           des6
_cod_depositor_comments
'Adding full bibliography for 7705230--7705231.cif.'
_cod_database_code               7705231
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C52 H30 N4 O2 S1 Cl1 P2 Ag1'
_chemical_oxdiff_usercomment     'Adelino - Unesp Arq. - 18-04-18'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C55(H55A,H55B), C58(H58A,H58B), C63(H63A,H63B), C66(H66A,
 H66B), C65(H65A,H65B), C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 N49(H49), C10(H10), C29(H29), C14(H14), C11(H11), C26(H26), C39(H39),
 C42(H42), C47(H47), C35(H35), C13(H13), C20(H20), C22(H22), C30(H30), C38(H38),
  C46(H46), C25(H25), C33(H33), C31(H31), C12(H12), C32(H32), C16(H16), C4(H4),
 C37(H37), C45(H45), C24(H24), C23(H23), C5(H5), C19(H19), C6(H6), C17(H17),
 C36(H36), C18(H18), C2(H2), C61(H61)
2.c X=CH2 refined with riding coordinates:
 N52(H52A,H52B)
2.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C)
;
_olex2_date_sample_data_collection 2018-04-19
_olex2_date_sample_submission    2018-04-18
_olex2_submission_original_sample_id DES6
_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 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.56965(2) 0.05105(2) 0.66445(2) 0.04712(7) Uani 1 1 d . . . . .
P8 P 0.47532(3) -0.01389(6) 0.66235(2) 0.04361(14) Uani 1 1 d . . . . .
P27 P 0.64837(2) -0.04191(6) 0.70128(2) 0.04246(14) Uani 1 1 d . . . . .
Cl40 Cl 0.56264(3) 0.29988(6) 0.66906(2) 0.0639(2) Uani 1 1 d . . . . .
S1 S 0.60025(4) 0.02063(8) 0.61116(2) 0.0687(2) Uani 1 1 d . . . . .
O59 O 0.42132(11) 0.6536(2) 0.49320(5) 0.0886(7) Uani 1 1 d . . . . .
O53 O 0.44457(11) 0.8851(2) 0.51476(5) 0.0832(7) Uani 1 1 d . . . . .
N48 N 0.53956(11) 0.3518(2) 0.57616(5) 0.0641(7) Uani 1 1 d . . . . .
C28 C 0.66154(10) -0.2057(2) 0.68922(6) 0.0473(6) Uani 1 1 d . . . . .
C34 C 0.71135(10) 0.0459(2) 0.70387(6) 0.0464(5) Uani 1 1 d . . . . .
N49 N 0.56184(10) 0.2553(2) 0.59693(5) 0.0643(7) Uani 1 1 d . . . . .
H49 H 0.564436 0.265822 0.616767 0.077 Uiso 1 1 calc R . . . .
N52 N 0.58036(12) 0.1386(3) 0.55634(5) 0.0777(8) Uani 1 1 d . . . . .
H52A H 0.569834 0.203806 0.544156 0.093 Uiso 1 1 calc R . . . .
H52B H 0.591507 0.068818 0.548927 0.093 Uiso 1 1 calc R . . . .
C9 C 0.45985(9) -0.0054(2) 0.70101(6) 0.0445(5) Uani 1 1 d . . . . .
C10 C 0.45181(10) -0.1149(3) 0.71822(6) 0.0515(6) Uani 1 1 d . . . . .
H10 H 0.450583 -0.196912 0.709029 0.062 Uiso 1 1 calc R . . . .
C29 C 0.65549(12) -0.3153(2) 0.70637(8) 0.0615(7) Uani 1 1 d . . . . .
H29 H 0.649156 -0.306153 0.726436 0.074 Uiso 1 1 calc R . . . .
C21 C 0.64587(10) -0.0555(2) 0.74250(6) 0.0446(5) Uani 1 1 d . . . . .
C15 C 0.42370(11) 0.0873(3) 0.63812(6) 0.0517(6) Uani 1 1 d . . . . .
C14 C 0.46035(11) 0.1154(3) 0.71529(7) 0.0547(6) Uani 1 1 d . . . . .
H14 H 0.465762 0.190081 0.704352 0.066 Uiso 1 1 calc R . . . .
C11 C 0.44562(11) -0.1034(3) 0.74877(7) 0.0593(7) Uani 1 1 d . . . . .
H11 H 0.441197 -0.177594 0.760143 0.071 Uiso 1 1 calc R . . . .
C43 C 0.45459(13) 0.6599(3) 0.52248(7) 0.0642(8) Uani 1 1 d . . . . .
C41 C 0.50961(13) 0.5716(3) 0.56969(6) 0.0620(8) Uani 1 1 d . . . . .
C3 C 0.45806(12) -0.1799(2) 0.65031(7) 0.0536(6) Uani 1 1 d . . . . .
C26 C 0.60006(11) -0.0165(3) 0.75178(7) 0.0581(7) Uani 1 1 d . . . . .
H26 H 0.570962 0.014799 0.736797 0.070 Uiso 1 1 calc R . . . .
C39 C 0.76085(11) -0.0134(3) 0.70734(7) 0.0615(7) Uani 1 1 d . . . . .
H39 H 0.763002 -0.103749 0.706835 0.074 Uiso 1 1 calc R . . . .
C42 C 0.47628(13) 0.5539(3) 0.53990(6) 0.0622(8) Uani 1 1 d . . . . .
H42 H 0.468813 0.470341 0.531899 0.075 Uiso 1 1 calc R . . . .
C47 C 0.53433(14) 0.4610(3) 0.58864(7) 0.0687(9) Uani 1 1 d . . . . .
H47 H 0.546433 0.470951 0.610252 0.082 Uiso 1 1 calc R . . . .
C35 C 0.70880(12) 0.1792(3) 0.70389(9) 0.0702(9) Uani 1 1 d . . . . .
H35 H 0.675667 0.220724 0.700955 0.084 Uiso 1 1 calc R . . . .
C13 C 0.45292(12) 0.1259(3) 0.74544(7) 0.0645(8) Uani 1 1 d . . . . .
H13 H 0.452596 0.207895 0.754445 0.077 Uiso 1 1 calc R . . . .
C20 C 0.43585(13) 0.1475(3) 0.61226(7) 0.0682(8) Uani 1 1 d . . . . .
H20 H 0.469136 0.133559 0.607477 0.082 Uiso 1 1 calc R . . . .
C50 C 0.57941(12) 0.1454(3) 0.58630(6) 0.0595(7) Uani 1 1 d . . . . .
C44 C 0.46571(13) 0.7850(3) 0.53458(7) 0.0654(8) Uani 1 1 d . . . . .
C22 C 0.68871(11) -0.1008(3) 0.76540(7) 0.0622(7) Uani 1 1 d . . . . .
H22 H 0.720123 -0.127032 0.759747 0.075 Uiso 1 1 calc R . . . .
C30 C 0.65868(15) -0.4377(3) 0.69422(10) 0.0790(10) Uani 1 1 d . . . . .
H30 H 0.654492 -0.510883 0.706008 0.095 Uiso 1 1 calc R . . . .
C38 C 0.80711(12) 0.0599(3) 0.71152(9) 0.0737(9) Uani 1 1 d . . . . .
H38 H 0.840344 0.018983 0.714202 0.088 Uiso 1 1 calc R . . . .
C46 C 0.51901(15) 0.6950(3) 0.58172(7) 0.0736(9) Uani 1 1 d . . . . .
H46 H 0.540195 0.706992 0.601828 0.088 Uiso 1 1 calc R . . . .
C25 C 0.59650(13) -0.0231(4) 0.78277(8) 0.0734(9) Uani 1 1 d . . . . .
H25 H 0.565314 0.003526 0.788642 0.088 Uiso 1 1 calc R . . . .
C33 C 0.67182(13) -0.2219(3) 0.65941(7) 0.0658(8) Uani 1 1 d . . . . .
H33 H 0.676370 -0.149298 0.647540 0.079 Uiso 1 1 calc R . . . .
C31 C 0.66805(15) -0.4517(3) 0.66470(10) 0.0827(11) Uani 1 1 d . . . . .
H31 H 0.669523 -0.534545 0.656312 0.099 Uiso 1 1 calc R . . . .
C12 C 0.44599(11) 0.0176(3) 0.76242(7) 0.0633(8) Uani 1 1 d . . . . .
H12 H 0.441579 0.025732 0.782919 0.076 Uiso 1 1 calc R . . . .
N53 N 0.37295(16) 1.0708(3) 0.47946(7) 0.0896(10) Uani 1 1 d . . . . .
C32 C 0.67526(15) -0.3445(3) 0.64747(8) 0.0809(10) Uani 1 1 d . . . . .
H32 H 0.682504 -0.354774 0.627652 0.097 Uiso 1 1 calc R . . . .
C16 C 0.37394(12) 0.1082(4) 0.64478(8) 0.0767(9) Uani 1 1 d . . . . .
H16 H 0.365089 0.066921 0.661897 0.092 Uiso 1 1 calc R . . . .
C4 C 0.49731(14) -0.2736(3) 0.65981(7) 0.0666(8) Uani 1 1 d . . . . .
H4 H 0.531366 -0.247676 0.670620 0.080 Uiso 1 1 calc R . . . .
C37 C 0.80414(14) 0.1924(4) 0.71173(10) 0.0859(11) Uani 1 1 d . . . . .
H37 H 0.835282 0.242104 0.714225 0.103 Uiso 1 1 calc R . . . .
C45 C 0.49719(15) 0.8015(3) 0.56411(7) 0.0775(10) Uani 1 1 d . . . . .
H45 H 0.503910 0.884900 0.572372 0.093 Uiso 1 1 calc R . . . .
C24 C 0.63952(15) -0.0693(4) 0.80494(8) 0.0769(9) Uani 1 1 d . . . . .
H24 H 0.637484 -0.074693 0.825915 0.092 Uiso 1 1 calc R . . . .
C23 C 0.68541(13) -0.1074(3) 0.79607(7) 0.0713(9) Uani 1 1 d . . . . .
H23 H 0.714551 -0.138136 0.811120 0.086 Uiso 1 1 calc R . . . .
C5 C 0.4875(2) -0.4035(3) 0.65376(9) 0.0877(12) Uani 1 1 d . . . . .
H5 H 0.514299 -0.464765 0.660951 0.105 Uiso 1 1 calc R . . . .
C19 C 0.39865(18) 0.2283(4) 0.59343(9) 0.0935(12) Uani 1 1 d . . . . .
H19 H 0.406853 0.267971 0.575917 0.112 Uiso 1 1 calc R . . . .
C6 C 0.4390(2) -0.4412(4) 0.63738(13) 0.1109(17) Uani 1 1 d . . . . .
H6 H 0.432377 -0.529100 0.633060 0.133 Uiso 1 1 calc R . . . .
C60 C 0.39873(18) 0.5319(5) 0.48262(9) 0.1036(14) Uani 1 1 d . . . . .
H60A H 0.372373 0.543342 0.463325 0.155 Uiso 1 1 calc GR . . . .
H60B H 0.381916 0.494909 0.498205 0.155 Uiso 1 1 calc GR . . . .
H60C H 0.426535 0.474545 0.479132 0.155 Uiso 1 1 calc GR . . . .
C17 C 0.33702(15) 0.1909(4) 0.62597(10) 0.0976(13) Uani 1 1 d . . . . .
H17 H 0.303719 0.205937 0.630637 0.117 Uiso 1 1 calc R . . . .
C36 C 0.75547(15) 0.2519(3) 0.70828(11) 0.0938(12) Uani 1 1 d . . . . .
H36 H 0.753615 0.342255 0.708884 0.113 Uiso 1 1 calc R . . . .
C18 C 0.35004(18) 0.2500(4) 0.60053(11) 0.1014(15) Uani 1 1 d . . . . .
H18 H 0.325429 0.305415 0.587968 0.122 Uiso 1 1 calc R . . . .
C54 C 0.43898(19) 1.0076(4) 0.52847(9) 0.0966(13) Uani 1 1 d . . . . .
H54A H 0.473340 1.034635 0.541360 0.116 Uiso 1 1 calc R . . . .
H54B H 0.413510 1.000795 0.541893 0.116 Uiso 1 1 calc R . . . .
C55 C 0.4196(2) 1.1072(4) 0.50331(12) 0.1150(16) Uani 1 1 d . . . . .
H55A H 0.411429 1.186750 0.513268 0.138 Uiso 1 1 calc R . . . .
H55B H 0.448794 1.126392 0.493085 0.138 Uiso 1 1 calc R . . . .
C2 C 0.40880(16) -0.2199(4) 0.63325(12) 0.1045(15) Uani 1 1 d . . . . .
H2 H 0.381905 -0.159120 0.625895 0.125 Uiso 1 1 calc R . . . .
C58 C 0.3557(3) 1.1851(5) 0.46037(14) 0.159(3) Uani 1 1 d . . . . .
H58A H 0.384833 1.215468 0.451234 0.191 Uiso 1 1 calc R . . . .
H58B H 0.346691 1.254145 0.473445 0.191 Uiso 1 1 calc R . . . .
C63 C 0.3329(2) 1.0176(6) 0.49286(13) 0.1323(19) Uani 1 1 d . . . . .
H63A H 0.320781 1.081943 0.506000 0.159 Uiso 1 1 calc R . . . .
H63B H 0.347053 0.943415 0.505872 0.159 Uiso 1 1 calc R . . . .
C61 C 0.3992(2) -0.3523(5) 0.62696(15) 0.136(2) Uani 1 1 d . . . . .
H61 H 0.365693 -0.379848 0.615677 0.164 Uiso 1 1 calc R . . . .
C66 C 0.3049(3) 1.1517(9) 0.43321(14) 0.196(4) Uani 1 1 d . . . . .
H66A H 0.289630 1.231484 0.423112 0.235 Uiso 1 1 calc R . . . .
H66B H 0.315867 1.097787 0.417488 0.235 Uiso 1 1 calc R . . . .
C65 C 0.2651(3) 1.0840(8) 0.44576(17) 0.199(4) Uani 1 1 d . . . . .
H65A H 0.237751 1.050261 0.428457 0.239 Uiso 1 1 calc R . . . .
H65B H 0.247817 1.145657 0.457187 0.239 Uiso 1 1 calc R . . . .
C64 C 0.2869(3) 0.9757(8) 0.46690(17) 0.196(3) Uani 1 1 d . . . . .
H64A H 0.298960 0.907193 0.454807 0.236 Uiso 1 1 calc R . . . .
H64B H 0.258556 0.940180 0.475991 0.236 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P8 Ag1 Cl40 100.72(2) . . ?
P8 Ag1 S1 114.40(3) . . ?
P27 Ag1 P8 124.21(2) . . ?
P27 Ag1 Cl40 113.22(2) . . ?
P27 Ag1 S1 99.80(2) . . ?
Cl40 Ag1 S1 103.09(2) . . ?
C9 P8 Ag1 111.31(8) . . ?
C9 P8 C15 103.43(12) . . ?
C15 P8 Ag1 116.01(10) . . ?
C3 P8 Ag1 115.81(10) . . ?
C3 P8 C9 103.01(13) . . ?
C3 P8 C15 105.79(13) . . ?
C28 P27 Ag1 110.25(8) . . ?
C28 P27 C34 104.96(12) . . ?
C28 P27 C21 105.40(12) . . ?
C34 P27 Ag1 115.27(8) . . ?
C21 P27 Ag1 118.03(8) . . ?
C21 P27 C34 101.66(12) . . ?
C50 S1 Ag1 111.41(10) . . ?
C43 O59 C60 118.1(3) . . ?
C44 O53 C54 117.5(2) . . ?
C47 N48 N49 114.9(2) . . ?
C29 C28 P27 123.2(2) . . ?
C29 C28 C33 118.5(3) . . ?
C33 C28 P27 117.9(2) . . ?
C39 C34 P27 124.1(2) . . ?
C35 C34 P27 116.9(2) . . ?
C35 C34 C39 118.9(3) . . ?
N48 N49 H49 120.0 . . ?
C50 N49 N48 120.0(2) . . ?
C50 N49 H49 120.0 . . ?
H52A N52 H52B 120.0 . . ?
C50 N52 H52A 120.0 . . ?
C50 N52 H52B 120.0 . . ?
C10 C9 P8 123.4(2) . . ?
C14 C9 P8 118.5(2) . . ?
C14 C9 C10 117.9(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C26 C21 P27 119.21(19) . . ?
C26 C21 C22 118.0(3) . . ?
C22 C21 P27 122.8(2) . . ?
C20 C15 P8 117.7(2) . . ?
C20 C15 C16 119.2(3) . . ?
C16 C15 P8 123.1(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
O59 C43 C42 124.7(3) . . ?
O59 C43 C44 115.4(3) . . ?
C42 C43 C44 119.9(3) . . ?
C42 C41 C47 121.4(3) . . ?
C46 C41 C42 119.6(3) . . ?
C46 C41 C47 119.0(3) . . ?
C4 C3 P8 117.1(2) . . ?
C2 C3 P8 125.0(3) . . ?
C2 C3 C4 117.9(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N48 C47 C41 121.2(3) . . ?
N48 C47 H47 119.4 . . ?
C41 C47 H47 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
N49 C50 S1 120.0(2) . . ?
N52 C50 S1 121.7(2) . . ?
N52 C50 N49 118.3(3) . . ?
O53 C44 C43 115.6(3) . . ?
C45 C44 O53 124.5(3) . . ?
C45 C44 C43 119.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.0 . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C55 N53 C58 107.5(4) . . ?
C63 N53 C55 111.2(4) . . ?
C63 N53 C58 113.7(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C61 120.9(4) . . ?
C61 C6 H6 119.5 . . ?
O59 C60 H60A 109.5 . . ?
O59 C60 H60B 109.5 . . ?
O59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O53 C54 H54A 109.6 . . ?
O53 C54 H54B 109.6 . . ?
O53 C54 C55 110.1(3) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
N53 C55 C54 115.7(4) . . ?
N53 C55 H55A 108.3 . . ?
N53 C55 H55B 108.3 . . ?
C54 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C61 119.8(4) . . ?
C61 C2 H2 120.1 . . ?
N53 C58 H58A 109.6 . . ?
N53 C58 H58B 109.6 . . ?
N53 C58 C66 110.3(6) . . ?
H58A C58 H58B 108.1 . . ?
C66 C58 H58A 109.6 . . ?
C66 C58 H58B 109.6 . . ?
N53 C63 H63A 110.0 . . ?
N53 C63 H63B 110.0 . . ?
N53 C63 C64 108.6(5) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C6 C61 C2 120.0(4) . . ?
C6 C61 H61 120.0 . . ?
C2 C61 H61 120.0 . . ?
C58 C66 H66A 109.6 . . ?
C58 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C65 C66 C58 110.4(5) . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C66 C65 C64 113.8(7) . . ?
H65A C65 H65B 107.7 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C63 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 C63 112.2(7) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
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 P8 2.4794(7) . ?
Ag1 P27 2.4661(6) . ?
Ag1 Cl40 2.5723(7) . ?
Ag1 S1 2.6325(8) . ?
P8 C9 1.819(3) . ?
P8 C15 1.819(3) . ?
P8 C3 1.809(3) . ?
P27 C28 1.816(3) . ?
P27 C34 1.824(3) . ?
P27 C21 1.820(3) . ?
S1 C50 1.686(3) . ?
O59 C43 1.368(4) . ?
O59 C60 1.410(4) . ?
O53 C44 1.373(3) . ?
O53 C54 1.415(4) . ?
N48 N49 1.377(3) . ?
N48 C47 1.266(4) . ?
C28 C29 1.379(4) . ?
C28 C33 1.393(4) . ?
C34 C39 1.380(4) . ?
C34 C35 1.370(3) . ?
N49 H49 0.8600 . ?
N49 C50 1.335(3) . ?
N52 H52A 0.8600 . ?
N52 H52B 0.8600 . ?
N52 C50 1.315(3) . ?
C9 C10 1.393(4) . ?
C9 C14 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(4) . ?
C21 C26 1.379(4) . ?
C21 C22 1.386(3) . ?
C15 C20 1.382(4) . ?
C15 C16 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C43 C42 1.371(4) . ?
C43 C44 1.394(4) . ?
C41 C42 1.397(4) . ?
C41 C47 1.462(4) . ?
C41 C46 1.372(4) . ?
C3 C4 1.383(4) . ?
C3 C2 1.372(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.377(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.377(4) . ?
C42 H42 0.9300 . ?
C47 H47 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(4) . ?
C44 C45 1.368(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.363(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(5) . ?
C12 H12 0.9300 . ?
N53 C55 1.444(6) . ?
N53 C58 1.449(5) . ?
N53 C63 1.397(6) . ?
C32 H32 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.362(5) . ?
C45 H45 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.370(5) . ?
C23 H23 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.340(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.362(6) . ?
C6 H6 0.9300 . ?
C6 C61 1.366(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.370(6) . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.500(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C61 1.397(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C66 1.586(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.501(8) . ?
C61 H61 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.437(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.473(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.150 1.000 547.0 84.7 ?
2 0.250 0.650 0.500 547.0 84.7 ?
3 0.750 0.150 1.000 547.0 84.7 ?
4 0.750 0.350 0.500 547.0 84.7 ?
