#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327479.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_4327479
loop_
_publ_author_name
'Dana J. Eisler'
'Christopher W. Kirby'
'Richard J. Puddephatt'
_publ_section_title
;
 Tetraphosphinitoresorcinarene Complexes: Dynamic Clusters with Silver(I)
 and Copper(I) Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7626
_journal_page_last               7634
_journal_paper_doi               10.1021/ic034717+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C143 H118 Ag5 Cl9 I5 O13.5 P4'
_chemical_formula_weight         3669.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.3150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3247(2)
_cell_length_b                   22.8616(4)
_cell_length_c                   19.7339(3)
_cell_measurement_temperature    200(2)
_cell_volume                     7746.2(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω 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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69462
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            shoebox
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       colourless
_exptl_crystal_F_000             3594
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.957
_refine_diff_density_min         -3.182
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         17298
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+36.2950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.3103
_reflns_number_gt                10845
_reflns_number_total             17298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0347172Bsi20030623_114635_2.cif
_cod_data_source_block           8
_cod_original_formula_sum        'C143 H118 Ag5 Cl9 I5 O13.50 P4'
_cod_database_code               4327479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Ag1 Ag -1.44561(5) 0.33697(3) -1.04992(5) 0.0622(2) Uani 1 1 d . . .
Ag2 Ag -1.26364(5) 0.32827(4) -1.00361(5) 0.0663(3) Uani 1 1 d . A .
Ag3 Ag -1.33661(17) 0.2500 -0.92160(13) 0.1321(8) Uani 1 2 d S . .
I1 I -1.53317(7) 0.2500 -1.01827(7) 0.0726(3) Uani 1 2 d S . .
I2 I -1.15133(7) 0.2500 -0.89641(7) 0.0873(4) Uani 1 2 d S . .
I3 I -1.37831(5) 0.2500 -1.11743(5) 0.0482(2) Uani 1 2 d S . .
I4 I -1.32533(5) 0.36948(3) -0.90082(4) 0.0726(3) Uani 1 1 d . . .
P1 P -1.51480(13) 0.41320(10) -1.14296(13) 0.0446(5) Uani 1 1 d . . .
P2 P -1.21485(14) 0.39720(11) -1.06696(14) 0.0497(5) Uani 1 1 d . . .
O1A O -1.5236(3) 0.4019(3) -1.2295(3) 0.0459(13) Uani 1 1 d . . .
O2A O -1.2488(3) 0.3928(3) -1.1604(4) 0.0528(15) Uani 1 1 d . A .
O1B O -1.7240(4) 0.3540(3) -1.3958(4) 0.0593(17) Uani 1 1 d . B .
O2B O -1.7904(6) 0.3355(5) -1.5215(6) 0.103(3) Uani 1 1 d . B .
O1D O -1.1135(4) 0.3562(3) -1.2261(4) 0.0544(15) Uani 1 1 d . C .
C1A C -1.4614(5) 0.3881(3) -1.2437(5) 0.0385(17) Uani 1 1 d . . .
C2A C -1.4827(5) 0.3675(3) -1.3170(5) 0.0399(17) Uani 1 1 d . . .
C3A C -1.4221(5) 0.3574(4) -1.3342(5) 0.0416(18) Uani 1 1 d . . .
H3AA H -1.4346 0.3437 -1.3840 0.050 Uiso 1 1 calc R . .
C4A C -1.3443(5) 0.3658(3) -1.2837(5) 0.0412(18) Uani 1 1 d . A .
C5A C -1.3272(5) 0.3846(3) -1.2114(5) 0.0405(17) Uani 1 1 d . . .
C6A C -1.3853(5) 0.3979(3) -1.1905(5) 0.0422(18) Uani 1 1 d . A .
H6AA H -1.3729 0.4131 -1.1414 0.051 Uiso 1 1 calc R . .
C7A C -1.5669(5) 0.3615(4) -1.3734(5) 0.0415(17) Uani 1 1 d . . .
H7AA H -1.5952 0.3929 -1.3608 0.050 Uiso 1 1 calc R . .
C8A C -1.5841(5) 0.3715(4) -1.4561(5) 0.049(2) Uani 1 1 d . . .
H8AA H -1.6402 0.3645 -1.4898 0.059 Uiso 1 1 calc R . .
H8AB H -1.5540 0.3432 -1.4699 0.059 Uiso 1 1 calc R . .
C9A C -1.5634(7) 0.4336(4) -1.4691(6) 0.063(3) Uani 1 1 d . . .
H9AA H -1.5078 0.4412 -1.4340 0.075 Uiso 1 1 calc R . .
H9AB H -1.5949 0.4619 -1.4569 0.075 Uiso 1 1 calc R . .
C1A1 C -1.5779(4) 0.4433(3) -1.5515(3) 0.060(2) Uani 1 1 d G . .
C1A2 C -1.6495(4) 0.4648(4) -1.6053(4) 0.087(4) Uani 1 1 d G . .
H1AA H -1.6887 0.4741 -1.5907 0.105 Uiso 1 1 calc R . .
C1A3 C -1.6637(4) 0.4726(5) -1.6804(4) 0.105(5) Uani 1 1 d G . .
H1AB H -1.7126 0.4872 -1.7172 0.126 Uiso 1 1 calc R . .
C1A4 C -1.6063(5) 0.4589(4) -1.7018(3) 0.087(4) Uani 1 1 d G . .
H1AC H -1.6160 0.4643 -1.7531 0.104 Uiso 1 1 calc R . .
C1A5 C -1.5347(4) 0.4375(4) -1.6480(4) 0.076(3) Uani 1 1 d G . .
H1AD H -1.4955 0.4282 -1.6625 0.092 Uiso 1 1 calc R . .
C1A6 C -1.5205(3) 0.4297(4) -1.5728(4) 0.073(3) Uani 1 1 d G . .
H1AE H -1.4716 0.4150 -1.5361 0.087 Uiso 1 1 calc R . .
C2A1 C -1.6182(3) 0.4142(3) -1.1721(4) 0.055(2) Uani 1 1 d G . .
C2A2 C -1.6566(4) 0.3609(3) -1.1942(5) 0.070(3) Uani 1 1 d G . .
H2AA H -1.6288 0.3268 -1.1948 0.084 Uiso 1 1 calc R . .
C2A3 C -1.7357(4) 0.3574(4) -1.2155(6) 0.104(5) Uani 1 1 d G . .
H2AB H -1.7620 0.3209 -1.2306 0.125 Uiso 1 1 calc R . .
C2A4 C -1.7765(3) 0.4072(5) -1.2146(6) 0.119(6) Uani 1 1 d G . .
H2AC H -1.8305 0.4049 -1.2291 0.143 Uiso 1 1 calc R . .
C2A5 C -1.7381(4) 0.4606(4) -1.1925(6) 0.107(5) Uani 1 1 d G . .
H2AD H -1.7659 0.4947 -1.1919 0.129 Uiso 1 1 calc R . .
C2A6 C -1.6589(4) 0.4641(3) -1.1713(5) 0.075(3) Uani 1 1 d G . .
H2AE H -1.6327 0.5006 -1.1562 0.090 Uiso 1 1 calc R . .
C3A1 C -1.4854(4) 0.48925(19) -1.1256(3) 0.048(2) Uani 1 1 d G . .
C3A2 C -1.5061(4) 0.5284(3) -1.1857(3) 0.062(3) Uani 1 1 d G . .
H3AB H -1.5323 0.5147 -1.2368 0.074 Uiso 1 1 calc R . .
C3A3 C -1.4883(5) 0.5874(2) -1.1710(3) 0.075(3) Uani 1 1 d G . .
H3AC H -1.5024 0.6141 -1.2121 0.090 Uiso 1 1 calc R . .
C3A4 C -1.4499(5) 0.60732(19) -1.0962(4) 0.073(3) Uani 1 1 d G . .
H3AD H -1.4377 0.6477 -1.0862 0.087 Uiso 1 1 calc R . .
C3A5 C -1.4292(5) 0.5682(3) -1.0361(3) 0.079(3) Uani 1 1 d G . .
H3AE H -1.4030 0.5818 -0.9850 0.094 Uiso 1 1 calc R . .
C3A6 C -1.4470(4) 0.5092(2) -1.0508(3) 0.058(2) Uani 1 1 d G . .
H3AF H -1.4329 0.4825 -1.0097 0.070 Uiso 1 1 calc R . .
C4A1 C -1.2243(5) 0.4740(2) -1.0522(4) 0.057(2) Uani 1 1 d GU A .
C4A2 C -1.2381(5) 0.5148(3) -1.1093(4) 0.098(5) Uani 1 1 d GU . .
H4AA H -1.2428 0.5023 -1.1571 0.118 Uiso 1 1 calc R A .
C4A3 C -1.2452(6) 0.5737(3) -1.0964(6) 0.115(6) Uani 1 1 d GU A .
H4AB H -1.2547 0.6016 -1.1354 0.138 Uiso 1 1 calc R . .
C4A4 C -1.2384(7) 0.5920(3) -1.0264(7) 0.118(5) Uani 1 1 d GU . .
H4AC H -1.2432 0.6323 -1.0176 0.142 Uiso 1 1 calc R A .
C4A5 C -1.2245(7) 0.5512(4) -0.9693(6) 0.140(6) Uani 1 1 d GU A .
H4AD H -1.2198 0.5637 -0.9214 0.168 Uiso 1 1 calc R . .
C4A6 C -1.2174(6) 0.4923(4) -0.9822(4) 0.112(5) Uani 1 1 d GU . .
H4AE H -1.2079 0.4644 -0.9431 0.134 Uiso 1 1 calc R A .
C5A1 C -1.1099(10) 0.3871(9) -1.0401(12) 0.06(2) Uiso 0.50 1 d PG A 1
C5A2 C -1.0698(14) 0.3396(9) -0.9952(15) 0.124(12) Uiso 0.50 1 d PG A 1
H5AA H -1.0972 0.3100 -0.9837 0.148 Uiso 0.50 1 calc PR A 1
C5A3 C -0.9896(14) 0.3355(10) -0.9674(14) 0.154(16) Uiso 0.50 1 d PG A 1
H5AB H -0.9622 0.3030 -0.9367 0.184 Uiso 0.50 1 calc PR A 1
C5A4 C -0.9495(10) 0.3788(11) -0.9843(13) 0.102(9) Uiso 0.50 1 d PG A 1
H5AC H -0.8947 0.3759 -0.9653 0.123 Uiso 0.50 1 calc PR A 1
C5A5 C -0.9896(12) 0.4263(9) -1.0291(13) 0.106(10) Uiso 0.50 1 d PG A 1
H5AD H -0.9621 0.4559 -1.0407 0.128 Uiso 0.50 1 calc PR A 1
C5A6 C -1.0698(12) 0.4304(8) -1.0570(11) 0.094(8) Uiso 0.50 1 d PG A 1
H5AE H -1.0972 0.4629 -1.0876 0.112 Uiso 0.50 1 calc PR A 1
C5AR C -1.1144(9) 0.3859(8) -1.0389(11) 0.055(17) Uiso 0.50 1 d PG A 2
C5AS C -1.0968(10) 0.3291(7) -1.0507(10) 0.074(6) Uiso 0.50 1 d PG A 2
H5AA H -1.1372 0.3010 -1.0737 0.089 Uiso 0.50 1 calc PR A 2
C5AT C -1.0200(11) 0.3133(7) -1.0288(12) 0.100(9) Uiso 0.50 1 d PG A 2
H5AB H -1.0079 0.2744 -1.0369 0.120 Uiso 0.50 1 calc PR A 2
C5AU C -0.9608(9) 0.3543(10) -0.9952(13) 0.116(12) Uiso 0.50 1 d PG A 2
H5AC H -0.9083 0.3435 -0.9803 0.139 Uiso 0.50 1 calc PR A 2
C5AV C -0.9784(10) 0.4112(9) -0.9834(12) 0.107(10) Uiso 0.50 1 d PG A 2
H5AD H -0.9379 0.4392 -0.9605 0.128 Uiso 0.50 1 calc PR A 2
C5AW C -1.0552(12) 0.4270(7) -1.0053(12) 0.099(9) Uiso 0.50 1 d PG A 2
H5AE H -1.0672 0.4658 -0.9973 0.118 Uiso 0.50 1 calc PR A 2
C1B C -1.6821(5) 0.3017(4) -1.3856(5) 0.048(2) Uani 1 1 d . . .
C2B C -1.6051(5) 0.3036(4) -1.3701(5) 0.0412(17) Uani 1 1 d . . .
C3B C -1.5674(7) 0.2500 -1.3605(6) 0.039(2) Uani 1 2 d S . .
H3BA H -1.5134 0.2500 -1.3467 0.047 Uiso 1 2 calc SR . .
C6B C -1.7208(8) 0.2500 -1.3930(8) 0.058(3) Uani 1 2 d S . .
H6BA H -1.7738 0.2500 -1.4031 0.070 Uiso 1 2 calc SR . .
C10B C -1.7795(7) 0.3667(6) -1.4692(8) 0.070(3) Uani 1 1 d . . .
C11B C -1.8128(12) 0.4269(8) -1.4562(12) 0.077(7) Uiso 0.50 1 d PG B 1
C12B C -1.8628(13) 0.4528(10) -1.5252(10) 0.104(9) Uiso 0.50 1 d PG B 1
H12A H -1.8695 0.4359 -1.5718 0.124 Uiso 0.50 1 calc PR B 1
C13B C -1.9029(13) 0.5035(10) -1.5261(11) 0.123(12) Uiso 0.50 1 d PG B 1
H13A H -1.9371 0.5212 -1.5733 0.148 Uiso 0.50 1 calc PR B 1
C14B C -1.8931(13) 0.5283(9) -1.4579(14) 0.105(9) Uiso 0.50 1 d PG B 1
C15B C -1.8431(13) 0.5024(9) -1.3889(11) 0.109(10) Uiso 0.50 1 d PG B 1
H15A H -1.8364 0.5193 -1.3423 0.130 Uiso 0.50 1 calc PR B 1
C16B C -1.8030(11) 0.4517(9) -1.3880(10) 0.083(7) Uiso 0.50 1 d PG B 1
H16A H -1.7688 0.4340 -1.3408 0.099 Uiso 0.50 1 calc PR B 1
C17B C -1.926(3) 0.583(2) -1.459(3) 0.164(17) Uiso 0.50 1 d P B 1
H17A H -1.9625 0.5939 -1.5116 0.247 Uiso 0.50 1 calc PR B 1
H17B H -1.8847 0.6129 -1.4378 0.247 Uiso 0.50 1 calc PR B 1
H17C H -1.9540 0.5820 -1.4283 0.247 Uiso 0.50 1 calc PR B 1
C11B C -1.8235(9) 0.4182(6) -1.4845(9) 0.053(5) Uiso 0.50 1 d PG B 2
C12B C -1.8676(10) 0.4398(7) -1.5578(7) 0.076(6) Uiso 0.50 1 d PG B 2
H12A H -1.8704 0.4187 -1.6004 0.091 Uiso 0.50 1 calc PR B 2
C13B C -1.9076(10) 0.4923(8) -1.5687(8) 0.091(8) Uiso 0.50 1 d PG B 2
H13A H -1.9377 0.5071 -1.6187 0.110 Uiso 0.50 1 calc PR B 2
C14B C -1.9035(10) 0.5232(6) -1.5062(10) 0.075(6) Uiso 0.50 1 d PG B 2
C15B C -1.8594(10) 0.5015(7) -1.4329(8) 0.083(7) Uiso 0.50 1 d PG B 2
H15A H -1.8567 0.5226 -1.3903 0.100 Uiso 0.50 1 calc PR B 2
C16B C -1.8195(9) 0.4490(7) -1.4221(7) 0.060(5) Uiso 0.50 1 d PG B 2
H16A H -1.7893 0.4342 -1.3720 0.072 Uiso 0.50 1 calc PR B 2
C17B C -1.954(2) 0.5780(18) -1.532(2) 0.131(12) Uiso 0.50 1 d P B 2
H17A H -1.9372 0.6055 -1.4887 0.196 Uiso 0.50 1 calc PR B 2
H17B H -2.0087 0.5673 -1.5483 0.196 Uiso 0.50 1 calc PR B 2
H17C H -1.9490 0.5965 -1.5738 0.196 Uiso 0.50 1 calc PR B 2
C1D C -1.1519(5) 0.3011(4) -1.2443(6) 0.049(2) Uani 1 1 d . . .
C2D C -1.2329(5) 0.3034(3) -1.2799(5) 0.0429(18) Uani 1 1 d . A .
C3D C -1.2723(7) 0.2500 -1.2962(6) 0.043(3) Uani 1 2 d S . .
H3DA H -1.3276 0.2500 -1.3191 0.051 Uiso 1 2 calc SR . .
C6D C -1.1098(7) 0.2500 -1.2245(8) 0.052(3) Uani 1 2 d S . .
H6DA H -1.0545 0.2500 -1.1985 0.062 Uiso 1 2 calc SR . .
C7D C -1.2786(5) 0.3605(4) -1.3061(5) 0.0445(19) Uani 1 1 d . . .
H7DA H -1.2411 0.3931 -1.2801 0.053 Uiso 1 1 calc R A .
C8D C -1.3076(5) 0.3681(4) -1.3934(5) 0.051(2) Uani 1 1 d . A .
H8DA H -1.3381 0.3332 -1.4204 0.062 Uiso 1 1 calc R . .
H8DB H -1.3425 0.4025 -1.4115 0.062 Uiso 1 1 calc R . .
C9D C -1.2405(6) 0.3764(5) -1.4130(6) 0.063(3) Uani 1 1 d . . .
H9DA H -1.2113 0.4123 -1.3877 0.076 Uiso 1 1 calc R A .
H9DB H -1.2044 0.3428 -1.3930 0.076 Uiso 1 1 calc R . .
C1D1 C -1.2689(5) 0.3814(4) -1.4981(4) 0.062(3) Uani 1 1 d G A .
C1D2 C -1.2977(6) 0.4342(3) -1.5353(5) 0.090(4) Uani 1 1 d G . .
H1DA H -1.3004 0.4673 -1.5073 0.108 Uiso 1 1 calc R A .
C1D3 C -1.3227(6) 0.4387(5) -1.6133(5) 0.107(5) Uani 1 1 d G A .
H1DB H -1.3425 0.4748 -1.6387 0.128 Uiso 1 1 calc R . .
C1D4 C -1.3189(7) 0.3904(7) -1.6541(4) 0.130(8) Uani 1 1 d G . .
H1DC H -1.3360 0.3935 -1.7075 0.157 Uiso 1 1 calc R A .
C1D5 C -1.2900(8) 0.3376(5) -1.6170(6) 0.169(11) Uani 1 1 d G A .
H1DD H -1.2874 0.3045 -1.6449 0.202 Uiso 1 1 calc R . .
C1D6 C -1.2650(7) 0.3331(4) -1.5390(6) 0.151(9) Uani 1 1 d G . .
H1DE H -1.2453 0.2970 -1.5136 0.182 Uiso 1 1 calc R A .
C18D C -1.0596(7) 0.3682(5) -1.2467(10) 0.093(5) Uani 1 1 d . . .
O2D O -1.0499(9) 0.3347(7) -1.2985(10) 0.065(4) Uiso 0.50 1 d P C 1
C19D C -1.0350(10) 0.4335(6) -1.2252(12) 0.075(8) Uiso 0.50 1 d PG C 1
C20D C -0.9623(9) 0.4518(9) -1.2152(14) 0.120(11) Uiso 0.50 1 d PG C 1
H20A H -0.9246 0.4237 -1.2120 0.144 Uiso 0.50 1 calc PR C 1
C21D C -0.9446(8) 0.5111(9) -1.2099(13) 0.114(11) Uiso 0.50 1 d PG C 1
H21X H -0.8949 0.5235 -1.2031 0.137 Uiso 0.50 1 calc PR C 1
C22D C -0.9997(11) 0.5521(7) -1.2147(12) 0.089(8) Uiso 0.50 1 d PG C 1
C23D C -1.0724(9) 0.5339(6) -1.2247(10) 0.074(6) Uiso 0.50 1 d PG C 1
H23A H -1.1101 0.5620 -1.2280 0.088 Uiso 0.50 1 calc PR C 1
C24D C -1.0901(8) 0.4746(7) -1.2300(10) 0.062(5) Uiso 0.50 1 d PG C 1
H24A H -1.1398 0.4622 -1.2369 0.075 Uiso 0.50 1 calc PR C 1
C25D C -0.9720(14) 0.6191(10) -1.2333(14) 0.18(2) Uiso 0.50 1 d P C 1
H25A H -0.9157 0.6191 -1.2165 0.264 Uiso 0.50 1 calc PR C 1
H25B H -0.9847 0.6496 -1.2059 0.264 Uiso 0.50 1 calc PR C 1
H25C H -0.9997 0.6269 -1.2883 0.264 Uiso 0.50 1 calc PR C 1
O2D O -1.0202(14) 0.3298(10) -1.2544(14) 0.115(7) Uiso 0.50 1 d PR C 2
C19R C -1.0347(9) 0.4277(6) -1.2429(11) 0.057(6) Uiso 0.50 1 d PG C 2
C20S C -0.9846(10) 0.4472(7) -1.2710(10) 0.074(6) Uiso 0.50 1 d PG C 2
H20A H -0.9708 0.4220 -1.3011 0.088 Uiso 0.50 1 calc PR C 2
C21T C -0.9548(10) 0.5037(7) -1.2550(11) 0.084(7) Uiso 0.50 1 d PG C 2
H21X H -0.9206 0.5170 -1.2741 0.101 Uiso 0.50 1 calc PR C 2
C22U C -0.9749(13) 0.5406(6) -1.2109(12) 0.090(8) Uiso 0.50 1 d PG C 2
C23V C -1.0250(14) 0.5211(9) -1.1828(12) 0.128(12) Uiso 0.50 1 d PG C 2
H23A H -1.0388 0.5463 -1.1527 0.154 Uiso 0.50 1 calc PR C 2
C24W C -1.0548(11) 0.4646(9) -1.1989(12) 0.104(10) Uiso 0.50 1 d PG C 2
H24A H -1.0890 0.4512 -1.1797 0.125 Uiso 0.50 1 calc PR C 2
C25D C -0.950(2) 0.6072(18) -1.192(2) 0.124(12) Uiso 0.50 1 d P C 2
H25A H -0.8965 0.6122 -1.1832 0.186 Uiso 0.50 1 calc PR C 2
H25B H -0.9545 0.6187 -1.1461 0.186 Uiso 0.50 1 calc PR C 2
H25C H -0.9850 0.6317 -1.2350 0.186 Uiso 0.50 1 calc PR C 2
Cl31 Cl -0.7456(5) 0.2621(4) -1.0787(5) 0.061(2) Uiso 0.25 1 d PD D -1
Cl30 Cl -0.8874(8) 0.2968(7) -1.0790(9) 0.187(5) Uiso 0.50 1 d PD D -1
C300 C -0.8485(11) 0.260(3) -1.132(2) 0.086(15) Uiso 0.25 1 d PD D -1
C300 C -0.826(4) 0.250(3) -1.088(2) 0.15(2) Uiso 0.50 2 d SPD E -2
Cl30 Cl -0.8856(6) 0.3034(5) -1.1512(6) 0.128(3) Uiso 0.50 1 d PD E -2
Cl31 Cl -0.8356(12) 0.257(2) -1.0038(11) 0.169(9) Uiso 0.25 1 d PD E -2
O400 O -0.6259(7) 0.7500 -1.2209(7) 0.083(3) Uiso 1 2 d S . .
Cl11 Cl -0.2472(8) 0.6833(6) -1.3297(7) 0.304(7) Uani 1 1 d D . .
Cl10 Cl -0.1144(9) 0.7500 -1.2639(11) 0.293(8) Uani 1 2 d SD . .
C100 C -0.2070(16) 0.7500 -1.3426(16) 0.198(17) Uani 1 2 d SD . .
H10R H -0.2037 0.7500 -1.3917 0.237 Uiso 1 2 calc SR . .
Cl21 Cl -0.9389(4) 0.7500 -1.5402(5) 0.153(3) Uani 1 2 d SD . .
Cl20 Cl -1.0807(3) 0.6895(3) -1.6281(5) 0.175(3) Uani 1 1 d D . .
C200 C -1.0232(10) 0.7500 -1.6249(12) 0.129(9) Uani 1 2 d SD . .
H20R H -1.0117 0.7500 -1.6694 0.155 Uiso 1 2 calc SR . .
O600 O -0.475(3) 0.2500 -1.540(3) 0.173(17) Uiso 0.50 2 d SP . .
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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
P1 Ag1 I1 119.11(7) . .
P1 Ag1 I4 119.36(6) . .
I1 Ag1 I4 103.69(4) . .
P1 Ag1 I3 109.81(6) . .
I1 Ag1 I3 93.25(3) . .
I4 Ag1 I3 108.22(3) . .
P1 Ag1 Ag3 172.21(8) . .
I1 Ag1 Ag3 68.26(5) . .
I4 Ag1 Ag3 54.14(4) . .
I3 Ag1 Ag3 70.87(4) . .
P1 Ag1 Ag2 114.18(6) . .
I1 Ag1 Ag2 125.16(4) . .
I4 Ag1 Ag2 57.39(3) . .
I3 Ag1 Ag2 56.21(3) . .
Ag3 Ag1 Ag2 59.35(5) . .
P2 Ag2 I2 116.13(7) . .
P2 Ag2 I3 109.51(6) . .
I2 Ag2 I3 103.60(3) . .
P2 Ag2 I4 121.21(7) . .
I2 Ag2 I4 95.77(4) . .
I3 Ag2 I4 108.72(3) . .
P2 Ag2 Ag3 174.33(8) . .
I2 Ag2 Ag3 68.33(6) . .
I3 Ag2 Ag3 71.78(5) . .
I4 Ag2 Ag3 53.71(3) . .
P2 Ag2 Ag1 116.26(7) . .
I2 Ag2 Ag1 127.61(4) . .
I3 Ag2 Ag1 58.33(3) . .
I4 Ag2 Ag1 55.81(3) . .
Ag3 Ag2 Ag1 59.37(5) . .
I4 Ag3 I4 164.75(10) 4_565 .
I4 Ag3 Ag2 59.30(3) 4_565 4_565
I4 Ag3 Ag2 128.07(8) . 4_565
I4 Ag3 Ag2 128.07(8) 4_565 .
I4 Ag3 Ag2 59.30(3) . .
Ag2 Ag3 Ag2 69.31(6) 4_565 .
I4 Ag3 Ag1 58.11(3) 4_565 4_565
I4 Ag3 Ag1 136.37(9) . 4_565
Ag2 Ag3 Ag1 61.28(3) 4_565 4_565
Ag2 Ag3 Ag1 103.76(6) . 4_565
I4 Ag3 Ag1 136.37(9) 4_565 .
I4 Ag3 Ag1 58.11(3) . .
Ag2 Ag3 Ag1 103.76(6) 4_565 .
Ag2 Ag3 Ag1 61.28(3) . .
Ag1 Ag3 Ag1 78.35(7) 4_565 .
Ag1 I1 Ag1 88.10(4) 4_565 .
Ag2 I2 Ag2 77.50(4) 4_565 .
Ag2 I3 Ag2 75.26(4) . 4_565
Ag2 I3 Ag1 65.46(3) . .
Ag2 I3 Ag1 113.18(4) 4_565 .
Ag2 I3 Ag1 113.18(4) . 4_565
Ag2 I3 Ag1 65.46(3) 4_565 4_565
Ag1 I3 Ag1 82.97(4) . 4_565
Ag3 I4 Ag1 67.76(6) . .
Ag3 I4 Ag2 66.99(5) . .
Ag1 I4 Ag2 66.80(3) . .
O1A P1 C2A1 95.6(3) . .
O1A P1 C3A1 102.7(3) . .
C2A1 P1 C3A1 104.6(3) . .
O1A P1 Ag1 115.2(2) . .
C2A1 P1 Ag1 113.2(3) . .
C3A1 P1 Ag1 121.8(2) . .
O2A P2 C5AR 99.0(7) . .
O2A P2 C4A1 102.8(4) . .
C5AR P2 C4A1 105.5(6) . .
O2A P2 C5A1 97.7(7) . .
C5AR P2 C5A1 1.9(12) . .
C4A1 P2 C5A1 104.6(7) . .
O2A P2 Ag2 118.8(2) . .
C5AR P2 Ag2 111.7(6) . .
C4A1 P2 Ag2 116.9(3) . .
C5A1 P2 Ag2 113.5(7) . .
C1A O1A P1 123.6(5) . .
C5A O2A P2 123.8(5) . .
C10B O1B C1B 116.7(9) . .
C18D O1D C1D 120.3(8) . .
C6A C1A C2A 123.5(7) . .
C6A C1A O1A 121.8(7) . .
C2A C1A O1A 114.6(7) . .
C3A C2A C1A 115.7(7) . .
C3A C2A C7A 123.8(8) . .
C1A C2A C7A 120.4(7) . .
C2A C3A C4A 124.2(8) . .
C5A C4A C3A 117.0(7) . .
C5A C4A C7D 119.2(7) . .
C3A C4A C7D 123.5(8) . .
C4A C5A O2A 117.0(7) . .
C4A C5A C6A 122.1(8) . .
O2A C5A C6A 120.8(7) . .
C1A C6A C5A 117.4(8) . .
C2A C7A C8A 114.3(7) . .
C2A C7A C2B 115.4(7) . .
C8A C7A C2B 107.6(7) . .
C7A C8A C9A 112.0(8) . .
C8A C9A C1A1 112.2(8) . .
C1A2 C1A1 C1A6 120.0 . .
C1A2 C1A1 C9A 119.7(6) . .
C1A6 C1A1 C9A 120.3(6) . .
C1A1 C1A2 C1A3 120.0 . .
C1A4 C1A3 C1A2 120.0 . .
C1A3 C1A4 C1A5 120.0 . .
C1A6 C1A5 C1A4 120.0 . .
C1A5 C1A6 C1A1 120.0 . .
C2A2 C2A1 C2A6 120.0 . .
C2A2 C2A1 P1 116.2(4) . .
C2A6 C2A1 P1 123.8(4) . .
C2A3 C2A2 C2A1 120.0 . .
C2A4 C2A3 C2A2 120.0 . .
C2A3 C2A4 C2A5 120.0 . .
C2A4 C2A5 C2A6 120.0 . .
C2A5 C2A6 C2A1 120.0 . .
C3A2 C3A1 C3A6 120.0 . .
C3A2 C3A1 P1 120.9(3) . .
C3A6 C3A1 P1 118.9(3) . .
C3A3 C3A2 C3A1 120.0 . .
C3A2 C3A3 C3A4 120.0 . .
C3A3 C3A4 C3A5 120.0 . .
C3A6 C3A5 C3A4 120.0 . .
C3A5 C3A6 C3A1 120.0 . .
C4A2 C4A1 C4A6 120.0 . .
C4A2 C4A1 P2 121.2(5) . .
C4A6 C4A1 P2 118.8(5) . .
C4A3 C4A2 C4A1 120.0 . .
C4A2 C4A3 C4A4 120.0 . .
C4A5 C4A4 C4A3 120.0 . .
C4A4 C4A5 C4A6 120.0 . .
C4A5 C4A6 C4A1 120.0 . .
C5A2 C5A1 C5A6 120.0 . .
C5A2 C5A1 P2 119.7(12) . .
C5A6 C5A1 P2 119.9(12) . .
C5A1 C5A2 C5A3 120.0 . .
C5A2 C5A3 C5A4 120.0 . .
C5A5 C5A4 C5A3 120.0 . .
C5A6 C5A5 C5A4 120.0 . .
C5A5 C5A6 C5A1 120.0 . .
C5AS C5AR C5AW 120.0 . .
C5AS C5AR P2 113.6(10) . .
C5AW C5AR P2 126.4(10) . .
C5AT C5AS C5AR 120.0 . .
C5AS C5AT C5AU 120.0 . .
C5AV C5AU C5AT 120.0 . .
C5AU C5AV C5AW 120.0 . .
C5AV C5AW C5AR 120.0 . .
C6B C1B C2B 122.2(9) . .
C6B C1B O1B 117.9(8) . .
C2B C1B O1B 119.9(8) . .
C1B C2B C3B 116.6(8) . .
C1B C2B C7A 120.8(7) . .
C3B C2B C7A 122.2(7) . .
C2B C3B C2B 123.1(10) . 4_565
C1B C6B C1B 119.2(12) 4_565 .
O2B C10B O1B 121.8(10) . .
O2B C10B C11B 117.8(12) . .
O1B C10B C11B 120.4(13) . .
O2B C10B C11B 137.2(13) . .
O1B C10B C11B 101.0(12) . .
C11B C10B C11B 19.4(9) . .
C12B C11B C16B 120.0 . .
C12B C11B C10B 111.2(13) . .
C16B C11B C10B 128.5(13) . .
C11B C12B C13B 120.0 . .
C14B C13B C12B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B C17B 119(3) . .
C15B C14B C17B 120(3) . .
C14B C15B C16B 120.0 . .
C15B C16B C11B 120.0 . .
C12B C11B C16B 120.0 . .
C12B C11B C10B 123.0(11) . .
C16B C11B C10B 116.9(11) . .
C11B C12B C13B 120.0 . .
C14B C13B C12B 120.0 . .
C15B C14B C13B 120.0 . .
C15B C14B C17B 128.9(19) . .
C13B C14B C17B 111.1(19) . .
C14B C15B C16B 120.0 . .
C15B C16B C11B 120.0 . .
C6D C1D C2D 123.8(8) . .
C6D C1D O1D 120.6(8) . .
C2D C1D O1D 115.5(7) . .
C1D C2D C3D 116.9(8) . .
C1D C2D C7D 122.9(7) . .
C3D C2D C7D 120.0(8) . .
C2D C3D C2D 122.0(11) . 4_565
C1D C6D C1D 116.6(11) . 4_565
C2D C7D C4A 113.4(6) . .
C2D C7D C8D 109.2(7) . .
C4A C7D C8D 112.7(7) . .
C9D C8D C7D 112.2(8) . .
C1D1 C9D C8D 112.0(9) . .
C1D2 C1D1 C1D6 120.0 . .
C1D2 C1D1 C9D 120.3(7) . .
C1D6 C1D1 C9D 119.7(7) . .
C1D1 C1D2 C1D3 120.0 . .
C1D4 C1D3 C1D2 120.0 . .
C1D3 C1D4 C1D5 120.0 . .
C1D4 C1D5 C1D6 120.0 . .
C1D5 C1D6 C1D1 120.0 . .
O2D C18D O1D 121.3(15) . .
O2D C18D O2D 35.7(12) . .
O1D C18D O2D 121.3(11) . .
O2D C18D C19R 118.5(15) . .
O1D C18D C19R 118.7(12) . .
O2D C18D C19R 114.6(14) . .
O2D C18D C19D 126.3(15) . .
O1D C18D C19D 107.6(11) . .
O2D C18D C19D 127.8(14) . .
C19R C18D C19D 13.5(11) . .
C20D C19D C24D 120.0 . .
C20D C19D C18D 119.1(12) . .
C24D C19D C18D 119.8(12) . .
C21D C20D C19D 120.0 . .
C20D C21D C22D 120.0 . .
C23D C22D C21D 120.0 . .
C23D C22D C25D 129.1(14) . .
C21D C22D C25D 108.2(14) . .
C22D C23D C24D 120.0 . .
C23D C24D C19D 120.0 . .
C20S C19R C24W 120.0 . .
C20S C19R C18D 124.3(13) . .
C24W C19R C18D 115.1(13) . .
C21T C20S C19R 120.0 . .
C20S C21T C22U 120.0 . .
C21T C22U C23V 120.0 . .
C21T C22U C25D 126(2) . .
C23V C22U C25D 113.7(19) . .
C24W C23V C22U 120.0 . .
C23V C24W C19R 120.0 . .
Cl30 C300 Cl31 107.8(13) . .
Cl30 C300 Cl31 107.0(16) . .
Cl10 C100 Cl11 102.0(11) . .
Cl10 C100 Cl11 102.0(11) . 4_575
Cl11 C100 Cl11 118(2) . 4_575
Cl21 C200 Cl20 109.7(9) . .
Cl21 C200 Cl20 109.7(9) . 4_575
Cl20 C200 Cl20 103.9(12) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.438(2) .
Ag1 I1 2.8596(11) .
Ag1 I4 2.8872(12) .
Ag1 I3 3.0015(10) .
Ag1 Ag3 3.148(2) .
Ag1 Ag2 3.2080(12) .
Ag2 P2 2.453(3) .
Ag2 I2 2.8590(12) .
Ag2 I3 2.9308(11) .
Ag2 I4 2.9399(12) .
Ag2 Ag3 3.147(2) .
Ag3 I4 2.7559(8) 4_565
Ag3 I4 2.7560(8) .
Ag3 Ag2 3.147(2) 4_565
Ag3 Ag1 3.148(2) 4_565
I1 Ag1 2.8596(11) 4_565
I2 Ag2 2.8590(12) 4_565
I3 Ag2 2.9308(11) 4_565
I3 Ag1 3.0015(10) 4_565
P1 O1A 1.657(6) .
P1 C2A1 1.808(5) .
P1 C3A1 1.812(5) .
P2 O2A 1.653(7) .
P2 C5AR 1.777(15) .
P2 C4A1 1.803(6) .
P2 C5A1 1.860(17) .
O1A C1A 1.391(9) .
O2A C5A 1.394(10) .
O1B C10B 1.380(14) .
O1B C1B 1.407(11) .
O2B C10B 1.192(16) .
O1D C18D 1.310(13) .
O1D C1D 1.421(10) .
C1A C6A 1.378(12) .
C1A C2A 1.390(12) .
C2A C3A 1.381(11) .
C2A C7A 1.497(12) .
C3A C4A 1.384(12) .
C4A C5A 1.377(12) .
C4A C7D 1.529(11) .
C5A C6A 1.396(11) .
C7A C8A 1.526(12) .
C7A C2B 1.532(11) .
C8A C9A 1.528(13) .
C9A C1A1 1.534(11) .
C1A1 C1A2 1.3900 .
C1A1 C1A6 1.3900 .
C1A2 C1A3 1.3900 .
C1A3 C1A4 1.3900 .
C1A4 C1A5 1.3900 .
C1A5 C1A6 1.3900 .
C2A1 C2A2 1.3900 .
C2A1 C2A6 1.3900 .
C2A2 C2A3 1.3900 .
C2A3 C2A4 1.3900 .
C2A4 C2A5 1.3900 .
C2A5 C2A6 1.3900 .
C3A1 C3A2 1.3900 .
C3A1 C3A6 1.3900 .
C3A2 C3A3 1.3900 .
C3A3 C3A4 1.3900 .
C3A4 C3A5 1.3900 .
C3A5 C3A6 1.3900 .
C4A1 C4A2 1.3900 .
C4A1 C4A6 1.3900 .
C4A2 C4A3 1.3900 .
C4A3 C4A4 1.3900 .
C4A4 C4A5 1.3900 .
C4A5 C4A6 1.3900 .
C5A1 C5A2 1.3900 .
C5A1 C5A6 1.3900 .
C5A2 C5A3 1.3900 .
C5A3 C5A4 1.3900 .
C5A4 C5A5 1.3900 .
C5A5 C5A6 1.3900 .
C5AR C5AS 1.3900 .
C5AR C5AW 1.3900 .
C5AS C5AT 1.3900 .
C5AT C5AU 1.3900 .
C5AU C5AV 1.3900 .
C5AV C5AW 1.3900 .
C1B C6B 1.369(11) .
C1B C2B 1.376(12) .
C2B C3B 1.393(10) .
C3B C2B 1.393(10) 4_565
C6B C1B 1.369(11) 4_565
C10B C11B 1.401(15) .
C10B C11B 1.59(2) .
C11B C12B 1.3900 .
C11B C16B 1.3900 .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C14B C15B 1.3900 .
C14B C17B 1.41(5) .
C15B C16B 1.3900 .
C11B C12B 1.3900 .
C11B C16B 1.3900 .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C14B C15B 1.3900 .
C14B C17B 1.53(4) .
C15B C16B 1.3900 .
C1D C6D 1.374(11) .
C1D C2D 1.392(12) .
C2D C3D 1.395(10) .
C2D C7D 1.527(11) .
C3D C2D 1.395(10) 4_565
C6D C1D 1.374(11) 4_565
C7D C8D 1.557(13) .
C8D C9D 1.525(12) .
C9D C1D1 1.514(13) .
C1D1 C1D2 1.3900 .
C1D1 C1D6 1.3900 .
C1D2 C1D3 1.3900 .
C1D3 C1D4 1.3900 .
C1D4 C1D5 1.3900 .
C1D5 C1D6 1.3900 .
C18D O2D 1.22(2) .
C18D O2D 1.36(2) .
C18D C19R 1.433(17) .
C18D C19D 1.566(18) .
C19D C20D 1.3900 .
C19D C24D 1.3900 .
C20D C21D 1.3900 .
C21D C22D 1.3900 .
C22D C23D 1.3900 .
C22D C25D 1.72(3) .
C23D C24D 1.3900 .
C19R C20S 1.3900 .
C19R C24W 1.3900 .
C20S C21T 1.3900 .
C21T C22U 1.3900 .
C22U C23V 1.3900 .
C22U C25D 1.59(4) .
C23V C24W 1.3900 .
Cl31 C300 1.772(19) .
Cl30 C300 1.754(19) .
C300 Cl30 1.75(2) .
C300 Cl31 1.76(2) .
Cl11 C100 1.782(15) .
Cl10 C100 1.751(19) .
C100 Cl11 1.782(15) 4_575
Cl21 C200 1.717(16) .
Cl20 C200 1.757(13) .
C200 Cl20 1.757(13) 4_575
