#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:26:19 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705230.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_7705230
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         'C51 H52 Ag Cl N4 O3 P2 S, 0.25[C2H3N]'
_chemical_formula_sum            'C50 H53 Ag Cl2 N5 O3 P2 S0.12'
_chemical_formula_weight         1016.69
_chemical_name_systematic        DS05
_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             2019-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-03-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.785(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4270(9)
_cell_length_b                   12.1243(5)
_cell_length_c                   33.2299(10)
_cell_measurement_reflns_used    15348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      2.9600
_cell_volume                     10063.3(6)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_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     33.00  66.00   1.00   42.01    --   27.63  54.00 -30.00   33
  2  ω    -69.00 118.00   1.00   42.01    --   27.63  54.00  90.00  187
  3  ω    -46.00 -20.00   1.00   42.01    --   27.63  54.00 -30.00   26
;
_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      0.0011852000
_diffrn_orient_matrix_UB_12      0.0558922000
_diffrn_orient_matrix_UB_13      0.0063572000
_diffrn_orient_matrix_UB_21      -0.0052502000
_diffrn_orient_matrix_UB_22      0.0171394000
_diffrn_orient_matrix_UB_23      -0.0207926000
_diffrn_orient_matrix_UB_31      -0.0278643000
_diffrn_orient_matrix_UB_32      -0.0006529000
_diffrn_orient_matrix_UB_33      0.0000428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96167
_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    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+9.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8224
_reflns_number_total             11513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01134g2.cif
_cod_data_source_block           ds05_2
_cod_depositor_comments
'Adding full bibliography for 7705230--7705231.cif.'
_cod_database_code               7705230
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C51 H51 N4 O3 Cl1 P2 S1 Ag1 '
_chemical_oxdiff_usercomment     'Debora Javier 24-09-2019'
_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 99.80
_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:
 C10(H10A,H10B), C9(H9A,H9B), C12(H12A,H12B), C16(H16A,H16B), C15(H15A,H15B),
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N19(H19), C2(H2), C30(H30), C5(H5), C17(H17), C4(H4), C29(H29), C33(H33),
 C35(H35), C43(H43), C53(H53), C39(H39), C34(H34), C59(H59), C26(H26), C37(H37),
  C28(H28), C63(H63), C42(H42), C57(H57), C27(H27), C41(H41), C54(H54),
 C50(H50), C36(H36), C55(H55), C62(H62), C40(H40), C60(H60), C46(H46), C61(H61),
  C56(H56), C49(H49), C47(H47), C48(H48)
2.c X=CH2 refined with riding coordinates:
 N22(H22A,H22B)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.051
_oxdiff_exptl_absorpt_empirical_full_min 0.958
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 0.41115(2) 0.64923(2) 0.61074(2) 0.05070(7) Uani 1 1 d . . . . .
S21 S 0.32986(3) 0.69000(5) 0.64572(2) 0.04641(16) Uani 1 1 d . . . . .
P31 P 0.49071(3) 0.73973(6) 0.65304(2) 0.04703(17) Uani 1 1 d . . . . .
Cl44 Cl 0.43237(3) 0.44066(7) 0.61885(2) 0.0653(2) Uani 1 1 d . . . . .
P51 P 0.38940(3) 0.70958(8) 0.53835(2) 0.0578(2) Uani 1 1 d . . . . .
O8 O 0.30492(6) -0.09890(14) 0.74845(5) 0.0445(4) Uani 1 1 d . . . . .
O23 O 0.22955(6) 0.04427(15) 0.73505(6) 0.0493(4) Uani 1 1 d . . . . .
N11 N 0.32153(8) -0.24955(17) 0.82005(6) 0.0416(5) Uani 1 1 d . . . . .
O14 O 0.35424(9) -0.2991(2) 0.90509(6) 0.0710(6) Uani 1 1 d . . . . .
N22 N 0.26542(8) 0.57327(19) 0.68247(7) 0.0513(6) Uani 1 1 d . . . . .
H22A H 0.254904 0.512775 0.691920 0.062 Uiso 1 1 calc R U . . .
H22B H 0.248587 0.633758 0.684826 0.062 Uiso 1 1 calc R U . . .
N19 N 0.33227(9) 0.47838(18) 0.66129(7) 0.0560(6) Uani 1 1 d . . . . .
H19 H 0.359947 0.476783 0.649872 0.067 Uiso 1 1 calc R U . . .
N18 N 0.31407(9) 0.38216(18) 0.67630(7) 0.0537(6) Uani 1 1 d . . . . .
C6 C 0.31572(9) -0.0072(2) 0.72825(7) 0.0407(5) Uani 1 1 d . . . . .
C20 C 0.30726(9) 0.5733(2) 0.66438(7) 0.0408(6) Uani 1 1 d . . . . .
C7 C 0.27500(9) 0.0724(2) 0.72123(7) 0.0400(5) Uani 1 1 d . . . . .
C32 C 0.49371(10) 0.7525(2) 0.70792(8) 0.0484(6) Uani 1 1 d . . . . .
C10 C 0.32647(11) -0.2763(2) 0.77790(7) 0.0450(6) Uani 1 1 d . . . . .
H10A H 0.291932 -0.301384 0.763257 0.054 Uiso 1 1 calc R U . . .
H10B H 0.351437 -0.337066 0.778620 0.054 Uiso 1 1 calc R U . . .
C9 C 0.34493(10) -0.1833(2) 0.75437(8) 0.0454(6) Uani 1 1 d . . . . .
H9A H 0.378398 -0.153886 0.769349 0.055 Uiso 1 1 calc R U . . .
H9B H 0.350916 -0.209780 0.728045 0.055 Uiso 1 1 calc R U . . .
C38 C 0.49860(11) 0.8804(2) 0.63660(8) 0.0525(7) Uani 1 1 d . . . . .
C2 C 0.28275(10) 0.1700(2) 0.70283(8) 0.0464(6) Uani 1 1 d . . . . .
H2 H 0.255569 0.222385 0.698378 0.056 Uiso 1 1 calc R U . . .
C3 C 0.33145(11) 0.1915(2) 0.69062(9) 0.0527(7) Uani 1 1 d . . . . .
C25 C 0.55381(10) 0.6755(2) 0.64823(8) 0.0488(6) Uani 1 1 d . . . . .
C24 C 0.18313(10) 0.1101(2) 0.72166(9) 0.0567(7) Uani 1 1 d . . . . .
H24A H 0.176246 0.114828 0.692304 0.085 Uiso 1 1 calc R U . . .
H24B H 0.188935 0.182780 0.733108 0.085 Uiso 1 1 calc R U . . .
H24C H 0.152947 0.077087 0.730553 0.085 Uiso 1 1 calc R U . . .
C30 C 0.59702(11) 0.6639(2) 0.67987(8) 0.0558(7) Uani 1 1 d . . . . .
H30 H 0.594006 0.684405 0.706312 0.067 Uiso 1 1 calc R U . . .
C5 C 0.36289(10) 0.0124(2) 0.71476(9) 0.0520(7) Uani 1 1 d . . . . .
H5 H 0.389626 -0.040968 0.718159 0.062 Uiso 1 1 calc R U . . .
C52 C 0.44818(11) 0.7221(3) 0.51448(8) 0.0656(9) Uani 1 1 d . . . . .
C17 C 0.34318(12) 0.2980(2) 0.67438(10) 0.0625(8) Uani 1 1 d . . . . .
H17 H 0.373067 0.304752 0.662156 0.075 Uiso 1 1 calc R U . . .
C58 C 0.34553(11) 0.6169(3) 0.50488(8) 0.0654(9) Uani 1 1 d . . . . .
C12 C 0.37261(11) -0.2125(3) 0.84381(8) 0.0571(7) Uani 1 1 d . . . . .
H12A H 0.382233 -0.142246 0.833206 0.069 Uiso 1 1 calc R U . . .
H12B H 0.400308 -0.265437 0.841051 0.069 Uiso 1 1 calc R U . . .
C16 C 0.30436(12) -0.3487(2) 0.83887(8) 0.0561(7) Uani 1 1 d . . . . .
H16A H 0.328467 -0.408916 0.835883 0.067 Uiso 1 1 calc R U . . .
H16B H 0.268777 -0.369179 0.824789 0.067 Uiso 1 1 calc R U . . .
C4 C 0.37035(11) 0.1116(2) 0.69616(10) 0.0601(8) Uani 1 1 d . . . . .
H4 H 0.402353 0.124478 0.687227 0.072 Uiso 1 1 calc R U . . .
C29 C 0.64474(12) 0.6219(3) 0.67244(10) 0.0661(8) Uani 1 1 d . . . . .
H29 H 0.673665 0.614059 0.693973 0.079 Uiso 1 1 calc R U . . .
C33 C 0.47371(12) 0.6678(3) 0.72793(9) 0.0642(8) Uani 1 1 d . . . . .
H33 H 0.458437 0.606771 0.713254 0.077 Uiso 1 1 calc R U . . .
C35 C 0.49674(13) 0.7614(3) 0.79162(10) 0.0704(9) Uani 1 1 d . . . . .
H35 H 0.498134 0.764113 0.819774 0.085 Uiso 1 1 calc R U . . .
C45 C 0.35881(12) 0.8450(3) 0.53044(10) 0.0701(9) Uani 1 1 d . . . . .
C43 C 0.54526(13) 0.9221(3) 0.62686(10) 0.0706(9) Uani 1 1 d . . . . .
H43 H 0.575878 0.878528 0.630551 0.085 Uiso 1 1 calc R U . . .
C53 C 0.46163(12) 0.6432(3) 0.48859(10) 0.0754(10) Uani 1 1 d . . . . .
H53 H 0.439354 0.582606 0.481619 0.090 Uiso 1 1 calc R U . . .
C15 C 0.30371(13) -0.3314(3) 0.88355(9) 0.0684(9) Uani 1 1 d . . . . .
H15A H 0.277577 -0.275042 0.886459 0.082 Uiso 1 1 calc R U . . .
H15B H 0.293000 -0.399234 0.895208 0.082 Uiso 1 1 calc R U . . .
C39 C 0.45402(14) 0.9478(3) 0.63068(10) 0.0717(9) Uani 1 1 d . . . . .
H39 H 0.422097 0.921388 0.636807 0.086 Uiso 1 1 calc R U . . .
C34 C 0.47615(14) 0.6727(3) 0.77000(10) 0.0738(9) Uani 1 1 d . . . . .
H34 H 0.463393 0.613884 0.783374 0.089 Uiso 1 1 calc R U . . .
C59 C 0.35252(13) 0.5058(4) 0.51172(10) 0.0784(10) Uani 1 1 d . . . . .
H59 H 0.378777 0.481065 0.533150 0.094 Uiso 1 1 calc R U . . .
C26 C 0.55909(12) 0.6412(3) 0.60961(9) 0.0715(9) Uani 1 1 d . . . . .
H26 H 0.529855 0.645380 0.588160 0.086 Uiso 1 1 calc R U . . .
C37 C 0.51394(15) 0.8420(3) 0.73049(10) 0.0757(10) Uani 1 1 d . . . . .
H37 H 0.527041 0.901239 0.717573 0.091 Uiso 1 1 calc R U . . .
C28 C 0.64989(13) 0.5917(3) 0.63391(10) 0.0727(9) Uani 1 1 d . . . . .
H28 H 0.682381 0.564981 0.628986 0.087 Uiso 1 1 calc R U . . .
C13 C 0.36935(14) -0.2001(3) 0.88828(9) 0.0735(9) Uani 1 1 d . . . . .
H13A H 0.403931 -0.176891 0.903473 0.088 Uiso 1 1 calc R U . . .
H13B H 0.343517 -0.143088 0.891105 0.088 Uiso 1 1 calc R U . . .
C63 C 0.30449(12) 0.6515(4) 0.47388(9) 0.0796(11) Uani 1 1 d . . . . .
H63 H 0.298462 0.726424 0.469190 0.096 Uiso 1 1 calc R U . . .
C42 C 0.54684(19) 1.0278(3) 0.61173(12) 0.0918(12) Uani 1 1 d . . . . .
H42 H 0.578468 1.054916 0.605285 0.110 Uiso 1 1 calc R U . . .
C57 C 0.48225(13) 0.8115(4) 0.52522(10) 0.0869(12) Uani 1 1 d . . . . .
H57 H 0.473839 0.865092 0.542999 0.104 Uiso 1 1 calc R U . . .
C27 C 0.60685(14) 0.6011(3) 0.60244(10) 0.0845(11) Uani 1 1 d . . . . .
H27 H 0.610072 0.580206 0.576084 0.101 Uiso 1 1 calc R U . . .
C41 C 0.5026(2) 1.0923(3) 0.60619(11) 0.1004(14) Uani 1 1 d . . . . .
H41 H 0.503876 1.163297 0.595792 0.121 Uiso 1 1 calc R U . . .
C54 C 0.50822(15) 0.6530(4) 0.47269(12) 0.0944(13) Uani 1 1 d . . . . .
H54 H 0.516966 0.599976 0.454814 0.113 Uiso 1 1 calc R U . . .
C50 C 0.36376(14) 0.9127(4) 0.49768(11) 0.0861(12) Uani 1 1 d . . . . .
H50 H 0.381797 0.887347 0.477587 0.103 Uiso 1 1 calc R U . . .
C36 C 0.51527(16) 0.8460(3) 0.77233(10) 0.0842(11) Uani 1 1 d . . . . .
H36 H 0.529119 0.907933 0.787153 0.101 Uiso 1 1 calc R U . . .
C55 C 0.54102(15) 0.7415(5) 0.48369(14) 0.1051(17) Uani 1 1 d . . . . .
H55 H 0.572443 0.748016 0.473361 0.126 Uiso 1 1 calc R U . . .
C62 C 0.27256(15) 0.5752(5) 0.44997(11) 0.1005(16) Uani 1 1 d . . . . .
H62 H 0.245210 0.599100 0.429182 0.121 Uiso 1 1 calc R U . . .
C40 C 0.4561(2) 1.0538(3) 0.61580(12) 0.0953(12) Uani 1 1 d . . . . .
H40 H 0.425914 1.098621 0.612350 0.114 Uiso 1 1 calc R U . . .
C60 C 0.32077(15) 0.4299(4) 0.48695(13) 0.0985(13) Uani 1 1 d . . . . .
H60 H 0.326700 0.354720 0.491034 0.118 Uiso 1 1 calc R U . . .
C46 C 0.33124(15) 0.8846(4) 0.55919(13) 0.1013(14) Uani 1 1 d . . . . .
H46 H 0.327027 0.839589 0.581038 0.122 Uiso 1 1 calc R U . . .
C61 C 0.28078(17) 0.4663(5) 0.45658(12) 0.1071(17) Uani 1 1 d . . . . .
H61 H 0.259025 0.415570 0.440305 0.128 Uiso 1 1 calc R U . . .
C56 C 0.52852(15) 0.8203(4) 0.50945(13) 0.1043(16) Uani 1 1 d . . . . .
H56 H 0.551213 0.880230 0.516450 0.125 Uiso 1 1 calc R U . . .
C49 C 0.34227(18) 1.0163(4) 0.49476(16) 0.1167(18) Uani 1 1 d . . . . .
H49 H 0.345573 1.061002 0.472616 0.140 Uiso 1 1 calc R U . . .
C47 C 0.3098(2) 0.9887(5) 0.55653(18) 0.146(2) Uani 1 1 d . . . . .
H47 H 0.291274 1.013860 0.576378 0.175 Uiso 1 1 calc R U . . .
C48 C 0.3157(2) 1.0550(5) 0.5245(2) 0.143(2) Uani 1 1 d . . . . .
H48 H 0.301914 1.126260 0.522668 0.171 Uiso 1 1 calc R U . . .
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
P31 Ag1 S21 107.06(2) . . ?
P31 Ag1 Cl44 103.89(3) . . ?
Cl44 Ag1 S21 107.86(2) . . ?
P51 Ag1 S21 109.04(2) . . ?
P51 Ag1 P31 115.35(3) . . ?
P51 Ag1 Cl44 113.21(3) . . ?
C20 S21 Ag1 111.00(9) . . ?
C32 P31 Ag1 118.73(9) . . ?
C38 P31 Ag1 111.60(9) . . ?
C38 P31 C32 103.66(13) . . ?
C38 P31 C25 103.14(13) . . ?
C25 P31 Ag1 113.49(9) . . ?
C25 P31 C32 104.63(12) . . ?
C52 P51 Ag1 113.26(9) . . ?
C58 P51 Ag1 114.41(11) . . ?
C58 P51 C52 104.19(15) . . ?
C58 P51 C45 105.93(16) . . ?
C45 P51 Ag1 114.83(11) . . ?
C45 P51 C52 103.02(15) . . ?
C6 O8 C9 116.82(18) . . ?
C7 O23 C24 117.33(19) . . ?
C12 N11 C10 111.0(2) . . ?
C12 N11 C16 109.2(2) . . ?
C16 N11 C10 108.3(2) . . ?
C15 O14 C13 109.1(2) . . ?
H22A N22 H22B 120.0 . . ?
C20 N22 H22A 120.0 . . ?
C20 N22 H22B 120.0 . . ?
N18 N19 H19 119.8 . . ?
C20 N19 H19 119.8 . . ?
C20 N19 N18 120.4(2) . . ?
C17 N18 N19 115.0(2) . . ?
O8 C6 C7 115.8(2) . . ?
O8 C6 C5 125.0(2) . . ?
C5 C6 C7 119.2(2) . . ?
N22 C20 S21 121.8(2) . . ?
N22 C20 N19 118.4(2) . . ?
N19 C20 S21 119.80(17) . . ?
O23 C7 C6 114.7(2) . . ?
C2 C7 O23 124.8(2) . . ?
C2 C7 C6 120.5(2) . . ?
C33 C32 P31 118.2(2) . . ?
C37 C32 P31 124.0(2) . . ?
C37 C32 C33 117.7(3) . . ?
N11 C10 H10A 108.5 . . ?
N11 C10 H10B 108.5 . . ?
N11 C10 C9 115.1(2) . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
O8 C9 C10 109.0(2) . . ?
O8 C9 H9A 109.9 . . ?
O8 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C43 C38 P31 124.2(2) . . ?
C39 C38 P31 117.7(2) . . ?
C39 C38 C43 117.9(3) . . ?
C7 C2 H2 119.9 . . ?
C7 C2 C3 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C17 121.9(3) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C17 119.0(2) . . ?
C30 C25 P31 124.6(2) . . ?
C30 C25 C26 118.5(3) . . ?
C26 C25 P31 116.9(2) . . ?
O23 C24 H24A 109.5 . . ?
O23 C24 H24B 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C53 C52 P51 122.3(3) . . ?
C53 C52 C57 119.2(3) . . ?
C57 C52 P51 118.3(3) . . ?
N18 C17 C3 122.3(2) . . ?
N18 C17 H17 118.8 . . ?
C3 C17 H17 118.8 . . ?
C59 C58 P51 117.5(2) . . ?
C59 C58 C63 118.4(3) . . ?
C63 C58 P51 124.1(3) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 C13 110.8(2) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N11 C16 H16A 109.3 . . ?
N11 C16 H16B 109.3 . . ?
N11 C16 C15 111.6(2) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C50 C45 P51 123.3(3) . . ?
C46 C45 P51 118.4(3) . . ?
C46 C45 C50 118.2(4) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
O14 C15 C16 111.4(2) . . ?
O14 C15 H15A 109.4 . . ?
O14 C15 H15B 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C32 C37 H37 119.5 . . ?
C32 C37 C36 121.1(3) . . ?
C36 C37 H37 119.5 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
O14 C13 C12 112.0(3) . . ?
O14 C13 H13A 109.2 . . ?
O14 C13 H13B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.3(4) . . ?
C62 C63 H63 119.8 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.1(4) . . ?
C55 C54 H54 120.4 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(4) . . ?
C49 C50 H50 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(5) . . ?
C61 C60 H60 120.2 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.7(4) . . ?
C47 C46 H46 119.1 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.1(4) . . ?
C55 C56 H56 119.9 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S21 2.6013(7) . ?
Ag1 P31 2.4917(7) . ?
Ag1 Cl44 2.5892(8) . ?
Ag1 P51 2.4759(7) . ?
S21 C20 1.688(3) . ?
P31 C32 1.818(3) . ?
P31 C38 1.814(3) . ?
P31 C25 1.817(3) . ?
P51 C52 1.825(3) . ?
P51 C58 1.811(3) . ?
P51 C45 1.815(4) . ?
O8 C6 1.353(3) . ?
O8 C9 1.431(3) . ?
O23 C7 1.364(3) . ?
O23 C24 1.425(3) . ?
N11 C10 1.466(3) . ?
N11 C12 1.459(3) . ?
N11 C16 1.459(3) . ?
O14 C15 1.404(4) . ?
O14 C13 1.407(4) . ?
N22 H22A 0.8600 . ?
N22 H22B 0.8600 . ?
N22 C20 1.316(3) . ?
N19 H19 0.8600 . ?
N19 N18 1.382(3) . ?
N19 C20 1.328(3) . ?
N18 C17 1.269(3) . ?
C6 C7 1.402(3) . ?
C6 C5 1.377(3) . ?
C7 C2 1.363(3) . ?
C32 C33 1.371(4) . ?
C32 C37 1.364(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.496(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C38 C43 1.383(4) . ?
C38 C39 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(3) . ?
C3 C17 1.452(4) . ?
C3 C4 1.372(4) . ?
C25 C30 1.378(4) . ?
C25 C26 1.379(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.380(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(4) . ?
C52 C53 1.372(5) . ?
C52 C57 1.391(5) . ?
C17 H17 0.9300 . ?
C58 C59 1.372(5) . ?
C58 C63 1.387(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.503(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.503(4) . ?
C4 H4 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.361(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.344(5) . ?
C35 C36 1.341(5) . ?
C45 C50 1.387(4) . ?
C45 C46 1.373(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.380(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.381(5) . ?
C34 H34 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.370(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C63 H63 0.9300 . ?
C63 C62 1.379(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.355(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.379(5) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.363(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.367(6) . ?
C36 H36 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.359(6) . ?
C62 H62 0.9300 . ?
C62 C61 1.349(6) . ?
C40 H40 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.365(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(6) . ?
C61 H61 0.9300 . ?
C56 H56 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.378(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(6) . ?
C48 H48 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S21 C20 N22 -178.18(18) . . . . ?
Ag1 S21 C20 N19 2.4(2) . . . . ?
Ag1 P31 C32 C33 36.7(3) . . . . ?
Ag1 P31 C32 C37 -142.2(2) . . . . ?
Ag1 P31 C38 C43 -127.1(2) . . . . ?
Ag1 P31 C38 C39 48.1(3) . . . . ?
Ag1 P31 C25 C30 -143.4(2) . . . . ?
Ag1 P31 C25 C26 39.9(3) . . . . ?
Ag1 P51 C52 C53 101.5(2) . . . . ?
Ag1 P51 C52 C57 -74.1(3) . . . . ?
Ag1 P51 C58 C59 -37.6(3) . . . . ?
Ag1 P51 C58 C63 140.2(2) . . . . ?
Ag1 P51 C45 C50 152.0(3) . . . . ?
Ag1 P51 C45 C46 -25.2(3) . . . . ?
P31 C32 C33 C34 178.6(2) . . . . ?
P31 C32 C37 C36 -179.7(3) . . . . ?
P31 C38 C43 C42 175.2(3) . . . . ?
P31 C38 C39 C40 -176.0(3) . . . . ?
P31 C25 C30 C29 -174.8(2) . . . . ?
P31 C25 C26 C27 174.1(3) . . . . ?
P51 C52 C53 C54 -176.6(2) . . . . ?
P51 C52 C57 C56 176.5(3) . . . . ?
P51 C58 C59 C60 -179.2(3) . . . . ?
P51 C58 C63 C62 -179.4(2) . . . . ?
P51 C45 C50 C49 -176.3(3) . . . . ?
P51 C45 C46 C47 176.1(4) . . . . ?
O8 C6 C7 O23 -1.5(3) . . . . ?
O8 C6 C7 C2 177.0(2) . . . . ?
O8 C6 C5 C4 -176.9(3) . . . . ?
O23 C7 C2 C3 178.5(2) . . . . ?
N11 C10 C9 O8 -65.8(3) . . . . ?
N11 C12 C13 O14 57.7(4) . . . . ?
N11 C16 C15 O14 -57.6(3) . . . . ?
N19 N18 C17 C3 176.9(3) . . . . ?
N18 N19 C20 S21 -179.8(2) . . . . ?
N18 N19 C20 N22 0.8(4) . . . . ?
C6 O8 C9 C10 178.8(2) . . . . ?
C6 C7 C2 C3 0.2(4) . . . . ?
C6 C5 C4 C3 -0.3(5) . . . . ?
C20 N19 N18 C17 -175.1(3) . . . . ?
C7 C6 C5 C4 2.7(4) . . . . ?
C7 C2 C3 C17 -174.2(3) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C32 P31 C38 C43 104.0(3) . . . . ?
C32 P31 C38 C39 -80.8(2) . . . . ?
C32 P31 C25 C30 -12.5(3) . . . . ?
C32 P31 C25 C26 170.8(2) . . . . ?
C32 C33 C34 C35 1.8(5) . . . . ?
C32 C37 C36 C35 0.2(6) . . . . ?
C10 N11 C12 C13 -172.2(2) . . . . ?
C10 N11 C16 C15 174.2(2) . . . . ?
C9 O8 C6 C7 177.3(2) . . . . ?
C9 O8 C6 C5 -3.0(4) . . . . ?
C38 P31 C32 C33 161.2(2) . . . . ?
C38 P31 C32 C37 -17.8(3) . . . . ?
C38 P31 C25 C30 95.7(3) . . . . ?
C38 P31 C25 C26 -81.0(3) . . . . ?
C38 C43 C42 C41 0.0(6) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C2 C3 C17 N18 11.4(5) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C25 P31 C32 C33 -91.1(2) . . . . ?
C25 P31 C32 C37 90.0(3) . . . . ?
C25 P31 C38 C43 -4.9(3) . . . . ?
C25 P31 C38 C39 170.3(2) . . . . ?
C25 C30 C29 C28 0.2(5) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C24 O23 C7 C6 -167.4(2) . . . . ?
C24 O23 C7 C2 14.2(4) . . . . ?
C30 C25 C26 C27 -2.9(5) . . . . ?
C30 C29 C28 C27 -1.4(6) . . . . ?
C5 C6 C7 O23 178.8(2) . . . . ?
C5 C6 C7 C2 -2.7(4) . . . . ?
C52 P51 C58 C59 86.6(3) . . . . ?
C52 P51 C58 C63 -95.6(3) . . . . ?
C52 P51 C45 C50 28.4(3) . . . . ?
C52 P51 C45 C46 -148.8(3) . . . . ?
C52 C53 C54 C55 1.0(5) . . . . ?
C52 C57 C56 C55 -0.5(6) . . . . ?
C17 C3 C4 C5 174.4(3) . . . . ?
C58 P51 C52 C53 -23.4(3) . . . . ?
C58 P51 C52 C57 161.0(3) . . . . ?
C58 P51 C45 C50 -80.7(3) . . . . ?
C58 P51 C45 C46 102.1(3) . . . . ?
C58 C59 C60 C61 -2.7(5) . . . . ?
C58 C63 C62 C61 0.2(6) . . . . ?
C12 N11 C10 C9 -59.0(3) . . . . ?
C12 N11 C16 C15 53.3(3) . . . . ?
C16 N11 C10 C9 -178.8(2) . . . . ?
C16 N11 C12 C13 -52.9(3) . . . . ?
C4 C3 C17 N18 -165.1(3) . . . . ?
C29 C28 C27 C26 0.4(6) . . . . ?
C33 C32 C37 C36 1.4(5) . . . . ?
C45 P51 C52 C53 -133.8(3) . . . . ?
C45 P51 C52 C57 50.6(3) . . . . ?
C45 P51 C58 C59 -165.1(2) . . . . ?
C45 P51 C58 C63 12.7(3) . . . . ?
C45 C50 C49 C48 0.4(7) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C43 C38 C39 C40 -0.5(5) . . . . ?
C43 C42 C41 C40 0.5(6) . . . . ?
C53 C52 C57 C56 0.8(5) . . . . ?
C53 C54 C55 C56 -0.7(6) . . . . ?
C15 O14 C13 C12 -60.0(3) . . . . ?
C39 C38 C43 C42 0.0(5) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C59 C58 C63 C62 -1.7(5) . . . . ?
C59 C60 C61 C62 1.2(6) . . . . ?
C26 C25 C30 C29 1.9(5) . . . . ?
C37 C32 C33 C34 -2.4(5) . . . . ?
C13 O14 C15 C16 59.5(3) . . . . ?
C63 C58 C59 C60 2.9(5) . . . . ?
C63 C62 C61 C60 0.0(6) . . . . ?
C42 C41 C40 C39 -0.9(6) . . . . ?
C57 C52 C53 C54 -1.1(5) . . . . ?
C54 C55 C56 C57 0.4(6) . . . . ?
C50 C45 C46 C47 -1.2(7) . . . . ?
C50 C49 C48 C47 -1.5(9) . . . . ?
C36 C35 C34 C33 -0.2(5) . . . . ?
C46 C45 C50 C49 0.9(6) . . . . ?
C46 C47 C48 C49 1.2(9) . . . . ?
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 0.241 0.200 0.589 94.4 5.9 '0.25 acetonitrile'
2 0.241 0.300 0.089 94.4 5.9 '0.25 acetonitrile'
3 0.259 0.200 0.411 94.4 5.5 '0.25 acetonitrile'
4 0.259 0.300 0.911 94.4 5.5 '0.25 acetonitrile'
5 0.741 0.700 0.089 94.4 5.9 '0.25 acetonitrile'
6 0.741 0.800 0.589 94.4 5.9 '0.25 acetonitrile'
7 0.759 0.700 0.911 94.4 5.5 '0.25 acetonitrile'
8 0.759 0.800 0.411 94.4 5.5 '0.25 acetonitrile'
