# 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. 
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#######################################################################

data_ds05_2
_database_code_depnum_ccdc_archive 'CCDC 1992316'
loop_
_audit_author_name
_audit_author_address
'Javier Ellena'
;Sao Carlos Institute of Physics,  University of Sao Paulo
Brazil
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DS05
_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_melting_point          ?
_chemical_oxdiff_formula         'C51 H51 N4 O3 Cl1 P2 S1 Ag1 '
_chemical_oxdiff_usercomment     'Debora Javier 24-09-2019'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
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'

_cell_length_a                   25.4270(9)
_cell_length_b                   12.1243(5)
_cell_length_c                   33.2299(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.785(3)
_cell_angle_gamma                90
_cell_volume                     10063.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      2.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8224
_reflns_number_total             11513
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.35c (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)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.060
_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
_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) 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.41115(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 . . .


_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 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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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'

_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
####################################################################### 
# 
# 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_des6
_database_code_depnum_ccdc_archive 'CCDC 1992321'
loop_
_audit_author_name
_audit_author_address
'Javier Ellena'
;Sao Carlos Institute of Physics,  University of Sao Paulo
Brazil
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'DES 6'
_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_melting_point          ?
_chemical_oxdiff_formula         'C52 H30 N4 O2 S1 Cl1 P2 Ag1'
_chemical_oxdiff_usercomment     'Adelino - Unesp Arq. - 18-04-18'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
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'

_cell_length_a                   25.5169(10)
_cell_length_b                   10.2681(3)
_cell_length_c                   43.6410(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.951(3)
_cell_angle_gamma                90
_cell_volume                     11143.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24530
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9960
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10718
_reflns_number_total             22366
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.35c (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)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.010
_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
_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) 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.56965(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 . . . .


_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 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_
_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 . . ?

_smtbx_masks_special_details     ?
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 ?

_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
