#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501678.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_1501678
loop_
_publ_author_name
'de Namor, Angela F Danil'
'Aparicio-Aragon, Walther'
'Nwogu, Nwanyinnaya'
'El Gamouz, Abdelaziz'
'Piro, Oscar E.'
'Castellano, Eduardo E.'
_publ_section_title
;
 Calixarene and resorcarene based receptors: from structural and
 thermodynamic studies to the synthesis of a new mercury(II) selective
 material.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6922
_journal_page_last               6934
_journal_paper_doi               10.1021/jp110195f
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C58 H87 Ag Cl2 N3 Na O16 P2 S2'
_chemical_formula_weight         1410.13
_chemical_name_systematic
; 
5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy 
calix[4]arene silver(I) and sodium(I) acetonitrile perchlorate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.27(1)
_cell_angle_beta                 104.48(1)
_cell_angle_gamma                109.57(1)
_cell_formula_units_Z            2
_cell_length_a                   11.910(1)
_cell_length_b                   16.698(1)
_cell_length_c                   18.973(1)
_cell_measurement_reflns_used    34609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.67
_cell_volume                     3333.5(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0016(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3162
_refine_ls_wR_factor_ref         0.3543
_reflns_number_gt                7729
_reflns_number_total             11661
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jp110195f_si_001.cif
_cod_data_source_block           Ag1(MeCN)Na(ClO4)2
_cod_original_cell_volume        3333.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.84704(8) 0.38854(5) -0.03848(3) 0.0801(4) Uani 1 1 d . . .
Na Na 0.6660(2) 0.53404(16) 0.02159(11) 0.0360(6) Uani 1 1 d . . .
S2 S 0.7970(2) 0.24303(14) -0.11276(10) 0.0591(6) Uani 1 1 d . . .
S4 S 0.8666(2) 0.52611(15) 0.03471(12) 0.0684(6) Uani 1 1 d . A .
P2 P 0.77151(19) 0.18248(14) -0.03322(10) 0.0541(5) Uani 1 1 d . . .
P4 P 0.9347(2) 0.51539(13) 0.13828(11) 0.0524(5) Uani 1 1 d . . .
Cl1 Cl 0.5761(4) 0.5475(4) -0.1536(2) 0.1385(15) Uani 1 1 d G A .
O1A O 0.5466(13) 0.5771(7) -0.0903(4) 0.46(3) Uani 1 1 d GU A .
O1B O 0.7072(4) 0.5793(7) -0.1368(7) 0.339(15) Uani 1 1 d GU . .
O1C O 0.5242(5) 0.5782(4) -0.2136(3) 0.52(3) Uani 1 1 d GU . .
O1D O 0.5264(9) 0.4555(3) -0.1737(3) 0.54(3) Uani 1 1 d GU . .
O11 O 0.7594(4) 0.1602(3) 0.1591(2) 0.0377(10) Uani 1 1 d G . .
H11 H 0.7610 0.2064 0.1846 0.057 Uiso 1 1 d R . .
O21 O 1.0370(4) 0.2188(3) 0.1722(2) 0.0355(9) Uani 1 1 d . . .
O22 O 0.6533(5) 0.1819(4) -0.0076(3) 0.0704(16) Uani 1 1 d . . .
O23 O 0.7490(10) 0.0877(5) -0.0582(4) 0.115(3) Uani 1 1 d . . .
O31 O 1.0455(4) 0.3592(3) 0.2628(2) 0.0410(10) Uani 1 1 d . . .
H31 H 1.0539 0.3182 0.2362 0.061 Uiso 1 1 d R . .
O41 O 0.7659(4) 0.3106(3) 0.2371(2) 0.0367(10) Uani 1 1 d . . .
O42 O 1.0748(5) 0.5312(4) 0.1537(3) 0.0602(14) Uani 1 1 d . A .
O43 O 0.9175(7) 0.5825(4) 0.1976(4) 0.0841(19) Uani 1 1 d . A .
N2 N 0.8774(5) 0.2311(4) 0.0476(3) 0.0484(14) Uani 1 1 d . . .
H2 H 0.8587 0.2125 0.0859 0.058 Uiso 1 1 d R . .
N4 N 0.8694(6) 0.4213(4) 0.1532(3) 0.0538(15) Uani 1 1 d . A .
H4 H 0.9121 0.3888 0.1657 0.065 Uiso 1 1 d R . .
C11 C 0.7186(6) 0.0899(4) 0.1891(3) 0.0382(14) Uani 1 1 d . . .
C12 C 0.7685(6) 0.0260(4) 0.1808(3) 0.0363(14) Uani 1 1 d . . .
C12' C 0.8695(5) 0.0353(4) 0.1427(3) 0.0331(13) Uani 1 1 d . . .
H12A H 0.8618 0.0719 0.1065 0.040 Uiso 1 1 calc R . .
H12B H 0.8575 -0.0233 0.1145 0.040 Uiso 1 1 calc R . .
C13 C 0.7296(5) -0.0459(4) 0.2121(3) 0.0375(14) Uani 1 1 d . . .
H13 H 0.7611 -0.0906 0.2048 0.045 Uiso 1 1 calc R . .
C14 C 0.6469(6) -0.0538(4) 0.2529(3) 0.0375(14) Uani 1 1 d . . .
C15 C 0.5960(6) 0.0090(4) 0.2587(3) 0.0412(15) Uani 1 1 d . . .
H15 H 0.5368 0.0033 0.2851 0.049 Uiso 1 1 calc R . .
C16 C 0.6289(6) 0.0815(4) 0.2266(3) 0.0352(13) Uani 1 1 d . . .
C17 C 0.6185(7) -0.1289(5) 0.2910(4) 0.0477(16) Uani 1 1 d . . .
C18 C 0.5694(7) -0.2177(5) 0.2335(4) 0.0560(19) Uani 1 1 d . . .
H18A H 0.5431 -0.2654 0.2579 0.084 Uiso 1 1 calc R . .
H18B H 0.6364 -0.2220 0.2138 0.084 Uiso 1 1 calc R . .
H18C H 0.4975 -0.2222 0.1920 0.084 Uiso 1 1 calc R . .
C19 C 0.7427(8) -0.1195(6) 0.3513(4) 0.066(2) Uani 1 1 d . . .
H19A H 0.7774 -0.0625 0.3878 0.100 Uiso 1 1 calc R . .
H19B H 0.8042 -0.1235 0.3264 0.100 Uiso 1 1 calc R . .
H19C H 0.7242 -0.1666 0.3773 0.100 Uiso 1 1 calc R . .
C21 C 1.0755(6) 0.1664(4) 0.2157(3) 0.0346(13) Uani 1 1 d . . .
C22 C 1.1873(6) 0.2064(4) 0.2758(3) 0.0331(13) Uani 1 1 d . . .
C23 C 1.2241(6) 0.1532(4) 0.3198(3) 0.0357(13) Uani 1 1 d . . .
H23 H 1.2998 0.1793 0.3610 0.043 Uiso 1 1 calc R . .
C23' C 1.2619(6) 0.3050(4) 0.2980(3) 0.0346(13) Uani 1 1 d . . .
H23A H 1.2495 0.3285 0.2529 0.041 Uiso 1 1 calc R . .
H23B H 1.3527 0.3175 0.3191 0.041 Uiso 1 1 calc R . .
C24 C 1.1543(6) 0.0640(4) 0.3054(3) 0.0345(13) Uani 1 1 d . . .
C25 C 1.0425(6) 0.0284(4) 0.2459(3) 0.0351(13) Uani 1 1 d . . .
H25 H 0.9929 -0.0325 0.2353 0.042 Uiso 1 1 calc R . .
C26 C 1.0004(5) 0.0778(4) 0.2015(3) 0.0315(12) Uani 1 1 d . . .
C27 C 1.1992(6) 0.0082(4) 0.3543(4) 0.0400(14) Uani 1 1 d . . .
C28 C 1.3296(8) 0.0146(7) 0.3491(7) 0.085(3) Uani 1 1 d . . .
H28A H 1.3235 -0.0030 0.2963 0.128 Uiso 1 1 calc R . .
H28B H 1.3573 -0.0244 0.3766 0.128 Uiso 1 1 calc R . .
H28C H 1.3906 0.0752 0.3712 0.128 Uiso 1 1 calc R . .
C29 C 1.2079(13) 0.0439(7) 0.4357(5) 0.096(4) Uani 1 1 d . . .
H29A H 1.2414 0.0110 0.4681 0.143 Uiso 1 1 calc R . .
H29B H 1.1240 0.0373 0.4378 0.143 Uiso 1 1 calc R . .
H29C H 1.2639 0.1061 0.4530 0.143 Uiso 1 1 calc R . .
C31 C 1.1170(5) 0.3749(4) 0.3364(3) 0.0295(12) Uani 1 1 d . . .
C32 C 1.0797(5) 0.4153(4) 0.3918(3) 0.0307(12) Uani 1 1 d . . .
C33 C 1.1493(6) 0.4329(4) 0.4665(3) 0.0329(13) Uani 1 1 d . . .
H33 H 1.1262 0.4625 0.5037 0.039 Uiso 1 1 calc R . .
C34 C 1.2525(5) 0.4090(4) 0.4900(3) 0.0343(13) Uani 1 1 d . . .
C34' C 0.9616(5) 0.4348(4) 0.3703(3) 0.0317(12) Uani 1 1 d . . .
H34A H 0.9736 0.4890 0.4057 0.038 Uiso 1 1 calc R . .
H34B H 0.9459 0.4446 0.3191 0.038 Uiso 1 1 calc R . .
C35 C 1.2855(6) 0.3673(4) 0.4334(3) 0.0348(13) Uani 1 1 d . . .
H35 H 1.3544 0.3499 0.4474 0.042 Uiso 1 1 calc R . .
C36 C 1.2195(5) 0.3507(4) 0.3567(3) 0.0322(12) Uani 1 1 d . . .
C37 C 1.3250(6) 0.4276(5) 0.5733(3) 0.0424(15) Uani 1 1 d . . .
C38 C 1.403(3) 0.5233(16) 0.6005(9) 0.37(3) Uani 1 1 d . . .
H38A H 1.4473 0.5377 0.6545 0.561 Uiso 1 1 calc R . .
H38B H 1.3488 0.5563 0.5911 0.561 Uiso 1 1 calc R . .
H38C H 1.4646 0.5390 0.5736 0.561 Uiso 1 1 calc R . .
C39 C 1.2424(11) 0.4139(15) 0.6179(5) 0.164(9) Uani 1 1 d . . .
H39A H 1.2886 0.4143 0.6687 0.246 Uiso 1 1 calc R . .
H39B H 1.1718 0.3571 0.5948 0.246 Uiso 1 1 calc R . .
H39C H 1.2105 0.4608 0.6207 0.246 Uiso 1 1 calc R . .
C41 C 0.7577(5) 0.2990(4) 0.3063(3) 0.0340(13) Uani 1 1 d . . .
C41' C 0.5768(6) 0.1514(4) 0.2400(3) 0.0383(14) Uani 1 1 d . . .
H41R H 0.5658 0.1764 0.1957 0.046 Uiso 1 1 calc R . .
H41S H 0.4931 0.1244 0.2461 0.046 Uiso 1 1 calc R . .
C42 C 0.6626(5) 0.2242(4) 0.3091(3) 0.0353(13) Uani 1 1 d . . .
C43 C 0.6542(6) 0.2134(4) 0.3802(3) 0.0391(14) Uani 1 1 d . . .
H43 H 0.5883 0.1636 0.3827 0.047 Uiso 1 1 calc R . .
C44 C 0.7387(6) 0.2730(4) 0.4466(3) 0.0351(13) Uani 1 1 d . . .
C45 C 0.8365(6) 0.3444(4) 0.4408(3) 0.0342(13) Uani 1 1 d . . .
H45 H 0.8970 0.3847 0.4857 0.041 Uiso 1 1 calc R . .
C46 C 0.8490(5) 0.3589(4) 0.3725(3) 0.0323(13) Uani 1 1 d . . .
C47 C 0.7204(6) 0.2618(4) 0.5227(3) 0.0403(14) Uani 1 1 d . . .
C48 C 0.6254(11) 0.3003(7) 0.5338(5) 0.078(3) Uani 1 1 d . . .
H48A H 0.6083 0.2915 0.5806 0.116 Uiso 1 1 calc R . .
H48B H 0.5472 0.2711 0.4914 0.116 Uiso 1 1 calc R . .
H48C H 0.6595 0.3633 0.5366 0.116 Uiso 1 1 calc R . .
C49 C 0.6705(7) 0.1666(5) 0.5238(4) 0.0474(16) Uani 1 1 d . . .
H49A H 0.7247 0.1389 0.5093 0.071 Uiso 1 1 calc R . .
H49B H 0.5849 0.1369 0.4884 0.071 Uiso 1 1 calc R . .
H49C H 0.6694 0.1620 0.5746 0.071 Uiso 1 1 calc R . .
C110 C 0.5195(9) -0.1315(6) 0.3294(5) 0.067(2) Uani 1 1 d . . .
H11A H 0.5584 -0.0871 0.3775 0.101 Uiso 1 1 calc R . .
H11B H 0.4844 -0.1898 0.3384 0.101 Uiso 1 1 calc R . .
H11C H 0.4521 -0.1194 0.2970 0.101 Uiso 1 1 calc R . .
C210 C 1.1124(8) -0.0885(6) 0.3277(5) 0.066(2) Uani 1 1 d . . .
H21A H 1.1018 -0.1104 0.2747 0.099 Uiso 1 1 calc R . .
H21B H 1.0304 -0.0956 0.3333 0.099 Uiso 1 1 calc R . .
H21C H 1.1493 -0.1219 0.3578 0.099 Uiso 1 1 calc R . .
C211 C 1.0798(6) 0.2225(5) 0.1058(3) 0.0422(15) Uani 1 1 d . . .
H21D H 1.0558 0.1628 0.0747 0.051 Uiso 1 1 calc R . .
H21E H 1.1722 0.2537 0.1210 0.051 Uiso 1 1 calc R . .
C212 C 1.0125(6) 0.2731(5) 0.0627(4) 0.0473(16) Uani 1 1 d . . .
H21F H 1.0438 0.3343 0.0927 0.057 Uiso 1 1 calc R . .
H21G H 1.0308 0.2745 0.0146 0.057 Uiso 1 1 calc R . .
C213 C 0.5279(9) 0.1319(8) -0.0482(5) 0.078(3) Uani 1 1 d . . .
H21H H 0.5212 0.0806 -0.0849 0.093 Uiso 1 1 calc R . .
H21I H 0.4907 0.1674 -0.0763 0.093 Uiso 1 1 calc R . .
C214 C 0.7915(18) 0.0473(8) -0.1111(7) 0.121(5) Uani 1 1 d . . .
H21J H 0.8824 0.0813 -0.1005 0.145 Uiso 1 1 calc R . .
H21K H 0.7466 0.0487 -0.1622 0.145 Uiso 1 1 calc R . .
C215 C 0.4601(11) 0.1023(13) 0.0035(6) 0.163(9) Uani 1 1 d . . .
H21L H 0.3695 0.0764 -0.0234 0.245 Uiso 1 1 calc R . .
H21M H 0.4790 0.1524 0.0447 0.245 Uiso 1 1 calc R . .
H21N H 0.4861 0.0583 0.0238 0.245 Uiso 1 1 calc R . .
C216 C 0.7716(10) -0.0429(7) -0.1093(6) 0.078(3) Uani 1 1 d . . .
H21O H 0.8426 -0.0441 -0.0706 0.118 Uiso 1 1 calc R . .
H21P H 0.7650 -0.0757 -0.1584 0.118 Uiso 1 1 calc R . .
H21Q H 0.6938 -0.0699 -0.0978 0.118 Uiso 1 1 calc R . .
C310 C 1.394(3) 0.3739(19) 0.5868(6) 0.30(2) Uani 1 1 d . . .
H31A H 1.4314 0.3677 0.5470 0.453 Uiso 1 1 calc R . .
H31B H 1.3372 0.3159 0.5873 0.453 Uiso 1 1 calc R . .
H31C H 1.4603 0.4008 0.6355 0.453 Uiso 1 1 calc R . .
C410 C 0.8451(8) 0.3081(6) 0.5882(4) 0.069(2) Uani 1 1 d . . .
H41A H 0.9060 0.2834 0.5799 0.104 Uiso 1 1 calc R . .
H41B H 0.8301 0.2994 0.6355 0.104 Uiso 1 1 calc R . .
H41C H 0.8785 0.3711 0.5907 0.104 Uiso 1 1 calc R . .
C411 C 0.7014(6) 0.3654(5) 0.2067(4) 0.0441(15) Uani 1 1 d . A .
H41D H 0.7303 0.4223 0.2436 0.053 Uiso 1 1 calc R . .
H41E H 0.6093 0.3354 0.1947 0.053 Uiso 1 1 calc R . .
C412 C 0.7333(7) 0.3793(5) 0.1378(4) 0.0529(18) Uani 1 1 d . . .
H41F H 0.7003 0.3220 0.1007 0.063 Uiso 1 1 calc R A .
H41G H 0.6923 0.4164 0.1154 0.063 Uiso 1 1 calc R . .
C413 C 1.1650(10) 0.5521(8) 0.2289(4) 0.086(3) Uani 1 1 d . . .
H41H H 1.1470 0.5927 0.2636 0.103 Uiso 1 1 calc R A .
H41I H 1.1502 0.4973 0.2461 0.103 Uiso 1 1 calc R . .
C414 C 0.9373(14) 0.6725(7) 0.1949(9) 0.120(5) Uani 1 1 d . . .
H41J H 0.9137 0.6771 0.1423 0.144 Uiso 1 1 calc R A .
H41K H 1.0266 0.7118 0.2208 0.144 Uiso 1 1 calc R . .
C415 C 1.2808(13) 0.586(3) 0.2347(10) 0.38(3) Uani 1 1 d . A .
H41L H 1.2989 0.5497 0.1975 0.566 Uiso 1 1 calc R . .
H41M H 1.3324 0.5905 0.2853 0.566 Uiso 1 1 calc R . .
H41N H 1.3004 0.6451 0.2259 0.566 Uiso 1 1 calc R . .
C416 C 0.8501(15) 0.6973(9) 0.2364(12) 0.156(8) Uani 1 1 d . A .
H41O H 0.7620 0.6597 0.2086 0.234 Uiso 1 1 calc R . .
H41P H 0.8627 0.7588 0.2392 0.234 Uiso 1 1 calc R . .
H41Q H 0.8714 0.6887 0.2874 0.234 Uiso 1 1 calc R . .
N N 1.0014(10) 0.1640(8) 0.5216(6) 0.109(3) Uani 1 1 d . . .
C1 C 0.9765(8) 0.1631(6) 0.4584(4) 0.061(2) Uani 1 1 d . . .
C2 C 0.9481(8) 0.1627(5) 0.3807(4) 0.0570(19) Uani 1 1 d . . .
H2A H 0.8627 0.1197 0.3531 0.085 Uiso 1 1 calc R . .
H2B H 1.0083 0.1469 0.3607 0.085 Uiso 1 1 calc R . .
H2C H 0.9537 0.2212 0.3749 0.085 Uiso 1 1 calc R . .
Cl2 Cl 0.7989(6) 0.7875(3) 0.0672(3) 0.078(2) Uani 0.458(9) 1 d PG A 1
O2A O 0.7961(13) 0.7049(7) 0.0381(7) 0.085(5) Uani 0.458(9) 1 d PGU A 1
O2B O 0.6838(14) 0.7783(9) 0.0779(9) 0.145(11) Uani 0.458(9) 1 d PGU A 1
O2C O 0.8203(15) 0.8397(9) 0.0169(7) 0.100(6) Uani 0.458(9) 1 d PGU A 1
O2D O 0.8953(14) 0.8270(8) 0.1359(8) 0.169(11) Uani 0.458(9) 1 d PGU A 1
Cl2' Cl 0.3158(9) 0.2619(6) 0.0033(5) 0.138(4) Uani 0.542(9) 1 d PG A 2
O2A' O 0.3926(19) 0.2582(15) 0.0729(9) 0.185(11) Uani 0.542(9) 1 d PGU A 2
O2B' O 0.378(2) 0.2591(17) -0.0519(13) 0.27(2) Uani 0.542(9) 1 d PGU A 2
O2C' O 0.295(2) 0.3415(11) 0.0135(13) 0.181(11) Uani 0.542(9) 1 d PGU . 2
O2D' O 0.1980(19) 0.1887(13) -0.0213(13) 0.31(3) Uani 0.542(9) 1 d PGU A 2
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'
Na Na 0.0362 0.0249 '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
S4 Ag S2 172.01(9) . .
O2C' Na S4 97(2) 2_665 .
O2C' Na O2A 26(3) 2_665 .
S4 Na O2A 82.7(3) . .
O2C' Na O1A 48(3) 2_665 .
S4 Na O1A 123.1(2) . .
O2A Na O1A 73.7(4) . .
O2C' Na Cl1 56(3) 2_665 .
S4 Na Cl1 102.19(11) . .
O2A Na Cl1 79.7(3) . .
O1A Na Cl1 23.93(5) . .
O2C' Na Na 98(2) 2_665 2_665
S4 Na Na 160.05(15) . 2_665
O2A Na Na 116.4(3) . 2_665
O1A Na Na 62.1(3) . 2_665
Cl1 Na Na 77.35(10) . 2_665
P2 S2 Ag 96.06(10) . .
P4 S4 Na 107.78(13) . .
P4 S4 Ag 100.64(10) . .
Na S4 Ag 111.69(12) . .
O23 P2 N2 113.3(4) . .
O23 P2 O22 104.8(5) . .
N2 P2 O22 97.1(3) . .
O23 P2 S2 111.0(3) . .
N2 P2 S2 114.4(2) . .
O22 P2 S2 115.2(3) . .
O42 P4 O43 111.0(4) . .
O42 P4 N4 106.2(3) . .
O43 P4 N4 105.1(4) . .
O42 P4 S4 108.3(2) . .
O43 P4 S4 110.8(3) . .
N4 P4 S4 115.3(3) . .
O1B Cl1 O1D 109.5 . .
O1B Cl1 O1C 109.5 . .
O1D Cl1 O1C 109.5 . .
O1B Cl1 O1A 109.5 . .
O1D Cl1 O1A 109.5 . .
O1C Cl1 O1A 109.5 . .
O1B Cl1 Na 78.6(3) . .
O1D Cl1 Na 86.67(15) . .
O1C Cl1 Na 157.06(15) . .
O1A Cl1 Na 48.3(2) . .
Cl1 O1A Na 107.8(3) . .
C21 O21 C211 114.4(4) . .
C213 O22 P2 126.0(6) . .
C214 O23 P2 129.0(8) . .
C41 O41 C411 114.3(5) . .
C413 O42 P4 124.2(6) . .
C414 O43 P4 124.5(7) . .
C212 N2 P2 126.9(5) . .
C412 N4 P4 122.6(5) . .
O11 C11 C12 117.8(5) . .
O11 C11 C16 121.8(6) . .
C12 C11 C16 120.4(6) . .
C11 C12 C13 118.8(6) . .
C11 C12 C12' 121.3(6) . .
C13 C12 C12' 119.7(5) . .
C12 C12' C26 110.2(4) . .
C14 C13 C12 122.3(6) . .
C15 C14 C13 117.9(6) . .
C15 C14 C17 122.8(6) . .
C13 C14 C17 119.2(6) . .
C14 C15 C16 122.2(6) . .
C15 C16 C11 118.2(6) . .
C15 C16 C41' 119.4(5) . .
C11 C16 C41' 122.1(6) . .
C110 C17 C14 112.6(6) . .
C110 C17 C18 107.4(6) . .
C14 C17 C18 110.6(5) . .
C110 C17 C19 108.9(6) . .
C14 C17 C19 109.3(6) . .
C18 C17 C19 107.9(6) . .
C26 C21 C22 121.5(5) . .
C26 C21 O21 120.5(5) . .
C22 C21 O21 118.0(5) . .
C21 C22 C23 117.4(6) . .
C21 C22 C23' 122.1(5) . .
C23 C22 C23' 120.3(5) . .
C24 C23 C22 122.7(6) . .
C22 C23' C36 110.6(5) . .
C23 C24 C25 117.2(5) . .
C23 C24 C27 120.8(5) . .
C25 C24 C27 122.0(6) . .
C26 C25 C24 122.7(6) . .
C21 C26 C25 118.4(5) . .
C21 C26 C12' 122.3(5) . .
C25 C26 C12' 119.1(5) . .
C210 C27 C24 112.8(5) . .
C210 C27 C28 107.2(7) . .
C24 C27 C28 108.0(6) . .
C210 C27 C29 109.3(7) . .
C24 C27 C29 108.7(5) . .
C28 C27 C29 111.0(8) . .
O31 C31 C32 116.7(5) . .
O31 C31 C36 122.7(5) . .
C32 C31 C36 120.6(5) . .
C33 C32 C31 118.7(5) . .
C33 C32 C34' 120.4(5) . .
C31 C32 C34' 120.8(5) . .
C32 C33 C34 122.9(5) . .
C35 C34 C33 116.9(5) . .
C35 C34 C37 121.8(5) . .
C33 C34 C37 121.3(5) . .
C46 C34' C32 110.4(5) . .
C36 C35 C34 121.9(5) . .
C35 C36 C31 118.9(5) . .
C35 C36 C23' 118.8(5) . .
C31 C36 C23' 122.3(5) . .
C310 C37 C39 107.5(14) . .
C310 C37 C38 114.1(19) . .
C39 C37 C38 103.4(17) . .
C310 C37 C34 112.4(7) . .
C39 C37 C34 111.6(6) . .
C38 C37 C34 107.6(7) . .
O41 C41 C46 120.2(5) . .
O41 C41 C42 118.6(5) . .
C46 C41 C42 121.1(5) . .
C42 C41' C16 111.7(5) . .
C43 C42 C41 118.2(6) . .
C43 C42 C41' 119.1(6) . .
C41 C42 C41' 122.5(5) . .
C42 C43 C44 122.3(6) . .
C45 C44 C43 117.2(6) . .
C45 C44 C47 122.3(5) . .
C43 C44 C47 120.4(6) . .
C46 C45 C44 123.1(6) . .
C45 C46 C41 117.9(6) . .
C45 C46 C34' 120.3(5) . .
C41 C46 C34' 121.7(5) . .
C49 C47 C410 107.1(6) . .
C49 C47 C44 111.6(5) . .
C410 C47 C44 111.7(5) . .
C49 C47 C48 108.8(6) . .
C410 C47 C48 110.3(7) . .
C44 C47 C48 107.4(5) . .
O21 C211 C212 104.3(5) . .
N2 C212 C211 110.0(5) . .
O22 C213 C215 109.1(7) . .
O23 C214 C216 112.4(10) . .
O41 C411 C412 106.3(5) . .
N4 C412 C411 111.9(6) . .
C415 C413 O42 116.4(10) . .
O43 C414 C416 105.3(10) . .
N C1 C2 179.0(11) . .
O2C Cl2 O2A 109.5 . .
O2C Cl2 O2D 109.5 . .
O2A Cl2 O2D 109.5 . .
O2C Cl2 O2B 109.5 . .
O2A Cl2 O2B 109.5 . .
O2D Cl2 O2B 109.5 . .
Cl2 O2A Na 141.0(7) . .
O2C' Cl2' O2A' 109.5 . .
O2C' Cl2' O2D' 109.5 . .
O2A' Cl2' O2D' 109.5 . .
O2C' Cl2' O2B' 109.5 . .
O2A' Cl2' O2B' 109.5 . .
O2D' Cl2' O2B' 109.5 . .
Cl2' O2C' Na 142.1(13) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag S4 2.413(2) .
Ag S2 2.423(2) .
Na O2C' 2.21(7) 2_665
Na S4 2.390(3) .
Na O2A 2.679(11) .
Na O1A 2.581(7) .
Na Cl1 3.293(4) .
Na Na 3.563(5) 2_665
S2 P2 1.963(3) .
S4 P4 1.988(3) .
P2 O23 1.496(7) .
P2 N2 1.609(6) .
P2 O22 1.599(6) .
P4 O42 1.541(6) .
P4 O43 1.571(6) .
P4 N4 1.604(6) .
Cl1 O1B 1.4029 .
Cl1 O1D 1.4029 .
Cl1 O1C 1.4029 .
Cl1 O1A 1.4029 .
O11 C11 1.374(7) .
O21 C21 1.396(7) .
O21 C211 1.474(7) .
O22 C213 1.388(11) .
O23 C214 1.417(14) .
O31 C31 1.376(7) .
O41 C41 1.375(7) .
O41 C411 1.471(7) .
O42 C413 1.466(10) .
O43 C414 1.451(13) .
N2 C212 1.456(9) .
N4 C412 1.465(10) .
C11 C12 1.393(9) .
C11 C16 1.405(9) .
C12 C13 1.405(9) .
C12 C12' 1.530(8) .
C12' C26 1.530(8) .
C13 C14 1.382(9) .
C14 C15 1.380(10) .
C14 C17 1.520(9) .
C15 C16 1.415(9) .
C16 C41' 1.515(9) .
C17 C110 1.526(10) .
C17 C18 1.538(12) .
C17 C19 1.571(10) .
C21 C26 1.392(9) .
C21 C22 1.395(8) .
C22 C23 1.403(8) .
C22 C23' 1.521(8) .
C23 C24 1.386(9) .
C23' C36 1.539(8) .
C24 C25 1.388(8) .
C24 C27 1.533(8) .
C25 C26 1.381(8) .
C27 C210 1.522(11) .
C27 C28 1.550(11) .
C27 C29 1.538(11) .
C31 C32 1.409(8) .
C31 C36 1.395(8) .
C32 C33 1.383(8) .
C32 C34' 1.520(8) .
C33 C34 1.405(8) .
C34 C35 1.403(8) .
C34 C37 1.529(8) .
C34' C46 1.521(8) .
C35 C36 1.407(8) .
C37 C310 1.412(12) .
C37 C39 1.435(12) .
C37 C38 1.49(2) .
C41 C46 1.410(9) .
C41 C42 1.397(9) .
C41' C42 1.510(9) .
C42 C43 1.408(8) .
C43 C44 1.388(9) .
C44 C45 1.401(9) .
C44 C47 1.541(8) .
C45 C46 1.385(8) .
C47 C49 1.504(10) .
C47 C410 1.543(10) .
C47 C48 1.519(10) .
C211 C212 1.533(9) .
C213 C215 1.458(13) .
C214 C216 1.452(15) .
C411 C412 1.478(10) .
C413 C415 1.272(17) .
C414 C416 1.572(17) .
N C1 1.158(11) .
C1 C2 1.425(11) .
Cl2 O2C 1.397(10) .
Cl2 O2A 1.397(10) .
Cl2 O2D 1.397(10) .
Cl2 O2B 1.397(10) .
Cl2' O2C' 1.428(14) .
Cl2' O2A' 1.428(14) .
Cl2' O2D' 1.428(14) .
Cl2' O2B' 1.428(14) .
O2C' Na 2.209(17) 2_665
