#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002628.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_7002628
loop_
_publ_author_name
'Ruiz, Javier'
'Gonzalo, Marta P.'
'Vivanco, Marilín'
'Quesada, Roberto'
'Mosquera, Marta E. G.'
_publ_section_title
;
 Synthesis and reactivity of diphosphine metal complexes bearing
 peripheral ketenimine functionalities
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9280
_journal_paper_doi               10.1039/b903375k
_journal_year                    2009
_chemical_formula_moiety         ' C96 H75 Ag3 I2 N3 P6, Cl O4, C6 H14'
_chemical_formula_sum            'C102 H89 Ag3 Cl I2 N3 O4 P6'
_chemical_formula_weight         2219.44
_chemical_name_systematic
;
?
;
_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                110.960(2)
_cell_angle_beta                 104.228(2)
_cell_angle_gamma                92.629(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8216(5)
_cell_length_b                   19.2320(7)
_cell_length_c                   20.9922(8)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      1.767
_cell_volume                     4634.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000) '
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  kappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27111
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.933
_exptl_absorpt_correction_T_max  0.7092
_exptl_absorpt_correction_T_min  0.3798
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
; A molecule of hexane crystallize with every molecule of this compound but
presented severe disorder and it was not possible to get a chemical sensible
model for it, so Squeeze procedure was used to remove their contribution
to the structure factors.
;
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         15745
_refine_ls_number_restraints     953
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                12264
_reflns_number_total             15745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903375k.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002628
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
Ag1 Ag 0.70858(4) 0.57657(2) 0.82525(2) 0.04403(14) Uani 1 1 d U . .
Ag2 Ag 0.82257(4) 0.57689(2) 0.71218(2) 0.04516(14) Uani 1 1 d U . .
Ag3 Ag 0.77334(4) 0.73136(3) 0.81991(2) 0.04496(14) Uani 1 1 d U . .
I1 I 0.59704(3) 0.61781(2) 0.70643(2) 0.04464(13) Uani 1 1 d U . .
I2 I 0.93695(3) 0.64012(2) 0.86307(2) 0.04894(14) Uani 1 1 d U . .
Cl1A Cl 0.3088(12) 0.0778(5) 0.7308(4) 0.077(3) Uani 0.537(18) 1 d PDU A 1
O1A O 0.3951(19) 0.0739(17) 0.7028(16) 0.098(6) Uani 0.537(18) 1 d PDU A 1
O2A O 0.2586(16) 0.1444(10) 0.7281(12) 0.116(6) Uani 0.537(18) 1 d PDU A 1
O3A O 0.2171(13) 0.0195(9) 0.6837(9) 0.111(6) Uani 0.537(18) 1 d PDU A 1
O4A O 0.3313(18) 0.0760(18) 0.7978(12) 0.149(8) Uani 0.537(18) 1 d PDU A 1
Cl1B Cl 0.330(2) 0.0716(12) 0.7285(11) 0.136(7) Uiso 0.463(18) 1 d PDU A 2
O1B O 0.402(3) 0.082(2) 0.688(2) 0.131(9) Uani 0.463(18) 1 d PDU A 2
O2B O 0.232(2) 0.091(2) 0.7025(15) 0.160(12) Uani 0.463(18) 1 d PDU A 2
O3B O 0.380(2) 0.1198(19) 0.8013(12) 0.167(11) Uani 0.463(18) 1 d PDU A 2
O4B O 0.3217(19) -0.0015(12) 0.7281(15) 0.149(9) Uani 0.463(18) 1 d PDU A 2
P1 P 0.79979(12) 0.43758(9) 0.67163(9) 0.0396(3) Uani 1 1 d U . .
P2 P 0.70627(13) 0.44024(9) 0.79536(9) 0.0404(3) Uani 1 1 d U . .
P3 P 0.61932(13) 0.64080(9) 0.91721(9) 0.0410(4) Uani 1 1 d U . .
P4 P 0.69310(14) 0.79717(9) 0.91680(9) 0.0423(4) Uani 1 1 d U . .
P5 P 0.84337(13) 0.79709(9) 0.75434(9) 0.0430(4) Uani 1 1 d U B .
P6 P 0.88171(13) 0.64733(9) 0.64598(9) 0.0410(4) Uani 1 1 d U B .
N2 N 0.8990(5) 0.2949(4) 0.7463(3) 0.0621(15) Uani 1 1 d U . .
N4 N 0.4097(5) 0.7637(3) 0.9425(4) 0.0634(15) Uani 1 1 d U . .
N6 N 0.7748(8) 0.7901(4) 0.5686(4) 0.094(3) Uani 1 1 d U . .
C1 C 0.7908(5) 0.3990(3) 0.7380(4) 0.0425(12) Uani 1 1 d U . .
C2 C 0.8410(6) 0.3404(4) 0.7402(4) 0.0483(14) Uani 1 1 d U . .
C3 C 0.5923(5) 0.7355(3) 0.9269(3) 0.0433(12) Uani 1 1 d U . .
C4 C 0.5014(6) 0.7557(4) 0.9412(4) 0.0483(14) Uani 1 1 d U . .
C5 C 0.8373(6) 0.7394(4) 0.6637(4) 0.0492(13) Uani 1 1 d U . .
C6 C 0.8137(7) 0.7680(4) 0.6149(4) 0.0601(17) Uani 1 1 d U B .
C10 C 0.9126(5) 0.3956(4) 0.6413(4) 0.0479(13) Uani 1 1 d U . .
C11 C 0.6831(5) 0.3884(4) 0.5943(4) 0.0495(13) Uani 1 1 d U . .
C20 C 0.7578(5) 0.4204(4) 0.8749(4) 0.0479(13) Uani 1 1 d U . .
C21 C 0.5744(5) 0.3805(4) 0.7527(3) 0.0438(12) Uani 1 1 d U . .
C24 C 0.8805(7) 0.2137(5) 0.7143(5) 0.073(2) Uani 1 1 d U . .
C25 C 0.9658(8) 0.1764(5) 0.7093(5) 0.084(2) Uani 1 1 d U . .
H25 H 1.0356 0.2035 0.7265 0.101 Uiso 1 1 calc R . .
C26 C 0.9523(10) 0.0979(6) 0.6789(6) 0.102(3) Uani 1 1 d U . .
H26 H 1.0123 0.0727 0.6765 0.122 Uiso 1 1 calc R . .
C27 C 0.8508(11) 0.0593(6) 0.6531(8) 0.130(4) Uani 1 1 d U . .
H27 H 0.8413 0.0070 0.6329 0.156 Uiso 1 1 calc R . .
C28 C 0.7583(11) 0.0963(7) 0.6559(9) 0.136(4) Uani 1 1 d U . .
H28 H 0.6885 0.0693 0.6381 0.163 Uiso 1 1 calc R . .
C29 C 0.7756(9) 0.1747(6) 0.6863(7) 0.114(3) Uani 1 1 d U . .
H29 H 0.7165 0.2009 0.6878 0.137 Uiso 1 1 calc R . .
C30 C 0.6815(6) 0.6502(4) 1.0076(4) 0.0483(13) Uani 1 1 d U . .
C31 C 0.4842(5) 0.5878(4) 0.8912(4) 0.0450(12) Uani 1 1 d U . .
C40 C 0.7945(6) 0.8398(4) 1.0034(4) 0.0557(14) Uani 1 1 d U . .
C41 C 0.6193(6) 0.8725(4) 0.9064(4) 0.0509(13) Uani 1 1 d U . .
C44 C 0.3595(7) 0.7841(4) 0.9992(5) 0.0692(17) Uani 1 1 d U . .
C45 C 0.4200(9) 0.8121(5) 1.0691(6) 0.082(2) Uani 1 1 d U . .
H45 H 0.4953 0.8226 1.0805 0.098 Uiso 1 1 calc R . .
C46 C 0.3689(10) 0.8251(6) 1.1237(7) 0.100(2) Uani 1 1 d U . .
H46 H 0.4094 0.8432 1.1712 0.120 Uiso 1 1 calc R . .
C47 C 0.2580(10) 0.8102(6) 1.1048(8) 0.110(3) Uani 1 1 d U . .
H47 H 0.2227 0.8177 1.1399 0.132 Uiso 1 1 calc R . .
C48 C 0.1975(9) 0.7841(6) 1.0345(8) 0.108(3) Uani 1 1 d U . .
H48 H 0.1219 0.7760 1.0231 0.130 Uiso 1 1 calc R . .
C49 C 0.2484(8) 0.7696(5) 0.9795(7) 0.089(2) Uani 1 1 d U . .
H49 H 0.2081 0.7510 0.9319 0.106 Uiso 1 1 calc R . .
C50 C 0.9808(6) 0.8468(4) 0.7924(5) 0.0635(16) Uani 1 1 d U . .
C51 C 0.7590(7) 0.8686(4) 0.7443(4) 0.0616(16) Uani 1 1 d DU . .
C60 C 1.0252(5) 0.6677(4) 0.6561(4) 0.0538(14) Uani 1 1 d U . .
C64 C 0.8490(12) 0.8373(8) 0.5459(7) 0.065(3) Uiso 0.467(12) 1 d PGU B 1
C65 C 0.9591(12) 0.8682(8) 0.5764(7) 0.070(4) Uiso 0.467(12) 1 d PGU B 1
H65 H 0.9989 0.8616 0.6168 0.084 Uiso 0.467(12) 1 calc PR B 1
C66 C 1.0084(13) 0.9087(9) 0.5457(8) 0.085(4) Uiso 0.467(12) 1 d PGU B 1
H66 H 1.0816 0.9291 0.5654 0.102 Uiso 0.467(12) 1 calc PR B 1
C67 C 0.9480(14) 0.9186(9) 0.4855(8) 0.091(4) Uiso 0.467(12) 1 d PGU B 1
H67 H 0.9807 0.9463 0.4654 0.110 Uiso 0.467(12) 1 calc PR B 1
C68 C 0.8377(14) 0.8869(9) 0.4551(8) 0.089(4) Uiso 0.467(12) 1 d PGU B 1
H68 H 0.7978 0.8932 0.4146 0.106 Uiso 0.467(12) 1 calc PR B 1
C69 C 0.7883(13) 0.8465(8) 0.4854(7) 0.081(4) Uiso 0.467(12) 1 d PGU B 1
H69 H 0.7153 0.8257 0.4655 0.097 Uiso 0.467(12) 1 calc PR B 1
C64' C 0.7988(11) 0.8317(7) 0.5357(6) 0.064(3) Uiso 0.533(12) 1 d PGU B 2
C65' C 0.9095(10) 0.8545(7) 0.5533(7) 0.073(3) Uiso 0.533(12) 1 d PGU B 2
H65' H 0.9569 0.8417 0.5873 0.088 Uiso 0.533(12) 1 calc PR B 2
C66' C 0.9506(11) 0.8963(8) 0.5204(7) 0.086(4) Uiso 0.533(12) 1 d PGU B 2
H66' H 1.0252 0.9117 0.5328 0.103 Uiso 0.533(12) 1 calc PR B 2
C67' C 0.8805(11) 0.9152(8) 0.4690(7) 0.086(4) Uiso 0.533(12) 1 d PGU B 2
H67' H 0.9081 0.9426 0.4466 0.103 Uiso 0.533(12) 1 calc PR B 2
C68' C 0.7699(12) 0.8932(7) 0.4514(7) 0.086(4) Uiso 0.533(12) 1 d PGU B 2
H68' H 0.7227 0.9061 0.4174 0.104 Uiso 0.533(12) 1 calc PR B 2
C69' C 0.7289(11) 0.8513(7) 0.4846(6) 0.079(4) Uiso 0.533(12) 1 d PGU B 2
H69' H 0.6544 0.8364 0.4726 0.095 Uiso 0.533(12) 1 calc PR B 2
C101 C 0.9010(6) 0.3255(4) 0.5909(4) 0.0635(18) Uani 1 1 d U . .
H101 H 0.8318 0.2976 0.5691 0.076 Uiso 1 1 calc R . .
C102 C 0.9878(7) 0.2942(5) 0.5711(5) 0.074(2) Uani 1 1 d U . .
H102 H 0.9772 0.2457 0.5370 0.089 Uiso 1 1 calc R . .
C103 C 1.0882(7) 0.3341(6) 0.6012(5) 0.094(3) Uani 1 1 d U . .
H103 H 1.1481 0.3125 0.5900 0.113 Uiso 1 1 calc R . .
C104 C 1.1016(7) 0.4087(6) 0.6497(6) 0.105(3) Uani 1 1 d U . .
H104 H 1.1699 0.4380 0.6688 0.126 Uiso 1 1 calc R . .
C105 C 1.0155(6) 0.4374(5) 0.6684(5) 0.086(3) Uani 1 1 d U . .
H105 H 1.0251 0.4868 0.7006 0.104 Uiso 1 1 calc R . .
C111 C 0.6239(6) 0.3218(4) 0.5845(4) 0.0611(17) Uani 1 1 d U . .
H111 H 0.6387 0.3018 0.6195 0.073 Uiso 1 1 calc R . .
C112 C 0.5420(7) 0.2851(5) 0.5217(5) 0.078(2) Uani 1 1 d U . .
H112 H 0.5008 0.2405 0.5146 0.094 Uiso 1 1 calc R . .
C113 C 0.5217(7) 0.3151(6) 0.4695(5) 0.082(2) Uani 1 1 d U . .
H113 H 0.4691 0.2892 0.4266 0.098 Uiso 1 1 calc R . .
C114 C 0.5773(7) 0.3811(6) 0.4803(5) 0.086(2) Uani 1 1 d U . .
H114 H 0.5618 0.4015 0.4456 0.103 Uiso 1 1 calc R . .
C115 C 0.6580(7) 0.4188(5) 0.5434(4) 0.0711(19) Uani 1 1 d U . .
H115 H 0.6954 0.4650 0.5513 0.085 Uiso 1 1 calc R . .
C201 C 0.8680(6) 0.4297(5) 0.9069(4) 0.0601(16) Uani 1 1 d U . .
H201 H 0.9175 0.4424 0.8856 0.072 Uiso 1 1 calc R . .
C202 C 0.9052(7) 0.4202(5) 0.9708(4) 0.0681(18) Uani 1 1 d U . .
H202 H 0.9796 0.4258 0.9917 0.082 Uiso 1 1 calc R . .
C203 C 0.8328(7) 0.4026(5) 1.0033(5) 0.0727(19) Uani 1 1 d U . .
H203 H 0.8579 0.3960 1.0459 0.087 Uiso 1 1 calc R . .
C204 C 0.7243(7) 0.3948(5) 0.9725(5) 0.0717(18) Uani 1 1 d U . .
H204 H 0.6751 0.3832 0.9945 0.086 Uiso 1 1 calc R . .
C205 C 0.6866(6) 0.4039(4) 0.9092(4) 0.0594(16) Uani 1 1 d U . .
H205 H 0.6121 0.3989 0.8891 0.071 Uiso 1 1 calc R . .
C211 C 0.4863(6) 0.4108(4) 0.7263(4) 0.0575(16) Uani 1 1 d U . .
H211 H 0.4936 0.4610 0.7315 0.069 Uiso 1 1 calc R . .
C212 C 0.3878(6) 0.3652(5) 0.6922(5) 0.077(2) Uani 1 1 d U . .
H212 H 0.3292 0.3844 0.6717 0.093 Uiso 1 1 calc R . .
C213 C 0.3729(7) 0.2920(5) 0.6873(5) 0.075(2) Uani 1 1 d U . .
H213 H 0.3041 0.2634 0.6665 0.090 Uiso 1 1 calc R . .
C214 C 0.4596(7) 0.2616(5) 0.7130(5) 0.0697(19) Uani 1 1 d U . .
H214 H 0.4508 0.2120 0.7096 0.084 Uiso 1 1 calc R . .
C215 C 0.5610(6) 0.3057(4) 0.7443(4) 0.0638(18) Uani 1 1 d U . .
H215 H 0.6210 0.2846 0.7599 0.077 Uiso 1 1 calc R . .
C301 C 0.6321(8) 0.6825(5) 1.0614(4) 0.0691(17) Uani 1 1 d U . .
H301 H 0.5626 0.6948 1.0495 0.083 Uiso 1 1 calc R . .
C302 C 0.6837(9) 0.6967(5) 1.1321(5) 0.083(2) Uani 1 1 d U . .
H302 H 0.6487 0.7167 1.1671 0.100 Uiso 1 1 calc R . .
C303 C 0.7885(9) 0.6804(6) 1.1493(5) 0.087(2) Uani 1 1 d U . .
H303 H 0.8260 0.6918 1.1966 0.104 Uiso 1 1 calc R . .
C304 C 0.8370(8) 0.6478(6) 1.0971(5) 0.082(2) Uani 1 1 d U . .
H304 H 0.9062 0.6351 1.1091 0.099 Uiso 1 1 calc R . .
C305 C 0.7853(6) 0.6333(5) 1.0267(4) 0.0647(17) Uani 1 1 d U . .
H305 H 0.8205 0.6121 0.9921 0.078 Uiso 1 1 calc R . .
C311 C 0.4032(6) 0.5939(4) 0.8373(4) 0.0546(15) Uani 1 1 d U . .
H311 H 0.4170 0.6270 0.8161 0.065 Uiso 1 1 calc R . .
C312 C 0.3015(6) 0.5514(5) 0.8144(5) 0.0651(17) Uani 1 1 d U . .
H312 H 0.2463 0.5574 0.7796 0.078 Uiso 1 1 calc R . .
C313 C 0.2828(7) 0.5003(5) 0.8434(5) 0.075(2) Uani 1 1 d U . .
H313 H 0.2145 0.4716 0.8284 0.090 Uiso 1 1 calc R . .
C314 C 0.3640(7) 0.4916(5) 0.8942(5) 0.076(2) Uani 1 1 d U . .
H314 H 0.3521 0.4554 0.9125 0.091 Uiso 1 1 calc R . .
C315 C 0.4642(6) 0.5361(4) 0.9188(5) 0.0604(17) Uani 1 1 d U . .
H315 H 0.5186 0.5308 0.9545 0.073 Uiso 1 1 calc R . .
C401 C 0.7798(9) 0.8441(5) 1.0654(4) 0.087(2) Uani 1 1 d U . .
H401 H 0.7117 0.8274 1.0673 0.105 Uiso 1 1 calc R . .
C402 C 0.8692(10) 0.8745(6) 1.1298(5) 0.103(3) Uani 1 1 d U . .
H402 H 0.8596 0.8762 1.1728 0.123 Uiso 1 1 calc R . .
C403 C 0.9619(10) 0.8990(7) 1.1267(6) 0.107(3) Uani 1 1 d U . .
H403 H 1.0190 0.9168 1.1683 0.128 Uiso 1 1 calc R . .
C404 C 0.9826(9) 0.9008(7) 1.0660(6) 0.107(3) Uani 1 1 d U . .
H404 H 1.0496 0.9221 1.0667 0.129 Uiso 1 1 calc R . .
C405 C 0.8970(7) 0.8685(6) 1.0029(5) 0.092(2) Uani 1 1 d U . .
H405 H 0.9084 0.8662 0.9601 0.111 Uiso 1 1 calc R . .
C411 C 0.6444(9) 0.9451(5) 0.9554(6) 0.099(3) Uani 1 1 d U . .
H411 H 0.7022 0.9577 0.9962 0.119 Uiso 1 1 calc R . .
C412 C 0.5849(10) 0.9994(6) 0.9446(7) 0.119(3) Uani 1 1 d U . .
H412 H 0.6004 1.0480 0.9792 0.143 Uiso 1 1 calc R . .
C413 C 0.5019(8) 0.9823(6) 0.8826(6) 0.095(3) Uani 1 1 d U . .
H413 H 0.4647 1.0199 0.8739 0.114 Uiso 1 1 calc R . .
C414 C 0.4757(8) 0.9116(5) 0.8355(5) 0.078(2) Uani 1 1 d U . .
H414 H 0.4182 0.8996 0.7946 0.094 Uiso 1 1 calc R . .
C415 C 0.5328(7) 0.8564(5) 0.8467(5) 0.075(2) Uani 1 1 d U . .
H415 H 0.5128 0.8072 0.8134 0.090 Uiso 1 1 calc R . .
C501 C 1.0424(7) 0.8504(5) 0.8550(6) 0.084(2) Uani 1 1 d U B .
H501 H 1.0141 0.8262 0.8797 0.101 Uiso 1 1 calc R . .
C502 C 1.1492(8) 0.8899(7) 0.8848(7) 0.110(3) Uani 1 1 d U . .
H502 H 1.1906 0.8919 0.9287 0.133 Uiso 1 1 calc R B .
C503 C 1.1901(9) 0.9241(7) 0.8499(8) 0.114(3) Uani 1 1 d U B .
H503 H 1.2609 0.9497 0.8694 0.137 Uiso 1 1 calc R . .
C504 C 1.1310(9) 0.9225(7) 0.7866(7) 0.119(3) Uani 1 1 d U . .
H504 H 1.1608 0.9475 0.7632 0.143 Uiso 1 1 calc R B .
C505 C 1.0253(8) 0.8834(6) 0.7560(6) 0.101(3) Uani 1 1 d U B .
H505 H 0.9848 0.8817 0.7120 0.121 Uiso 1 1 calc R . .
C511 C 0.7923(10) 0.9414(6) 0.7777(7) 0.134(4) Uani 1 1 d DU B .
H511 H 0.8635 0.9585 0.8065 0.161 Uiso 1 1 calc R . .
C512 C 0.7218(12) 0.9938(7) 0.7705(8) 0.161(4) Uani 1 1 d DU . .
H512 H 0.7476 1.0449 0.7953 0.193 Uiso 1 1 calc R B .
C513 C 0.6211(11) 0.9733(7) 0.7302(8) 0.130(4) Uani 1 1 d DU B .
H513 H 0.5759 1.0088 0.7256 0.156 Uiso 1 1 calc R . .
C514 C 0.5875(10) 0.9029(7) 0.6974(7) 0.115(3) Uani 1 1 d DU . .
H514 H 0.5170 0.8867 0.6673 0.137 Uiso 1 1 calc R B .
C515 C 0.6552(8) 0.8485(6) 0.7057(6) 0.099(3) Uani 1 1 d DU B .
H515 H 0.6265 0.7976 0.6838 0.118 Uiso 1 1 calc R . .
C601 C 1.1007(6) 0.6707(4) 0.7182(4) 0.0626(17) Uani 1 1 d U B .
H601 H 1.0773 0.6583 0.7518 0.075 Uiso 1 1 calc R . .
C602 C 1.2112(6) 0.6925(6) 0.7296(5) 0.080(2) Uani 1 1 d U . .
H602 H 1.2614 0.6925 0.7700 0.096 Uiso 1 1 calc R B .
C603 C 1.2464(8) 0.7139(7) 0.6818(6) 0.098(2) Uani 1 1 d U B .
H603 H 1.3195 0.7317 0.6913 0.118 Uiso 1 1 calc R . .
C604 C 1.1738(7) 0.7089(7) 0.6206(6) 0.094(2) Uani 1 1 d U . .
H604 H 1.1992 0.7201 0.5869 0.112 Uiso 1 1 calc R B .
C605 C 1.0646(7) 0.6881(6) 0.6069(5) 0.076(2) Uani 1 1 d U B .
H605 H 1.0165 0.6873 0.5654 0.091 Uiso 1 1 calc R . .
C61 C 0.8201(5) 0.5945(4) 0.5510(4) 0.0477(13) Uani 1 1 d U . .
C612 C 0.6607(6) 0.5525(5) 0.4498(4) 0.0646(18) Uani 1 1 d U . .
H612 H 0.5895 0.5568 0.4293 0.077 Uiso 1 1 calc R B .
C613 C 0.7114(7) 0.5007(6) 0.4127(5) 0.082(2) Uani 1 1 d U B .
H613 H 0.6761 0.4698 0.3658 0.099 Uiso 1 1 calc R . .
C614 C 0.8158(8) 0.4926(6) 0.4434(5) 0.104(3) Uani 1 1 d U . .
H614 H 0.8499 0.4550 0.4181 0.125 Uiso 1 1 calc R B .
C615 C 0.8696(7) 0.5407(6) 0.5124(5) 0.085(3) Uani 1 1 d U B .
H615 H 0.9408 0.5360 0.5326 0.102 Uiso 1 1 calc R . .
C611 C 0.7138(6) 0.5996(4) 0.5185(4) 0.0552(15) Uani 1 1 d U B .
H611 H 0.6778 0.6357 0.5439 0.066 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
P3 Ag1 P2 115.62(6) . . ?
P3 Ag1 I2 112.64(4) . . ?
P2 Ag1 I2 105.79(4) . . ?
P3 Ag1 I1 102.30(4) . . ?
P2 Ag1 I1 114.80(4) . . ?
I2 Ag1 I1 105.416(18) . . ?
P3 Ag1 Ag2 151.14(4) . . ?
P2 Ag1 Ag2 93.10(4) . . ?
I2 Ag1 Ag2 57.913(15) . . ?
I1 Ag1 Ag2 60.065(15) . . ?
P3 Ag1 Ag3 88.59(4) . . ?
P2 Ag1 Ag3 155.64(4) . . ?
I2 Ag1 Ag3 59.076(15) . . ?
I1 Ag1 Ag3 58.457(14) . . ?
Ag2 Ag1 Ag3 62.912(15) . . ?
P6 Ag2 P1 123.84(6) . . ?
P6 Ag2 I2 112.88(4) . . ?
P1 Ag2 I2 108.12(4) . . ?
P6 Ag2 I1 100.20(4) . . ?
P1 Ag2 I1 105.46(4) . . ?
I2 Ag2 I1 103.863(19) . . ?
P6 Ag2 Ag1 147.46(4) . . ?
P1 Ag2 Ag1 87.15(4) . . ?
I2 Ag2 Ag1 58.307(15) . . ?
I1 Ag2 Ag1 57.721(15) . . ?
P6 Ag2 Ag3 89.40(4) . . ?
P1 Ag2 Ag3 145.96(4) . . ?
I2 Ag2 Ag3 57.710(15) . . ?
I1 Ag2 Ag3 56.386(14) . . ?
Ag1 Ag2 Ag3 58.881(15) . . ?
P5 Ag3 P4 121.89(6) . . ?
P5 Ag3 I1 102.13(4) . . ?
P4 Ag3 I1 106.40(4) . . ?
P5 Ag3 I2 109.12(4) . . ?
P4 Ag3 I2 111.52(4) . . ?
I1 Ag3 I2 103.798(18) . . ?
P5 Ag3 Ag1 145.87(4) . . ?
P4 Ag3 Ag1 91.64(4) . . ?
I1 Ag3 Ag1 58.083(15) . . ?
I2 Ag3 Ag1 57.428(15) . . ?
P5 Ag3 Ag2 87.96(4) . . ?
P4 Ag3 Ag2 149.80(4) . . ?
I1 Ag3 Ag2 58.230(15) . . ?
I2 Ag3 Ag2 55.781(15) . . ?
Ag1 Ag3 Ag2 58.208(15) . . ?
Ag1 I1 Ag3 63.459(15) . . ?
Ag1 I1 Ag2 62.214(15) . . ?
Ag3 I1 Ag2 65.384(15) . . ?
Ag2 I2 Ag1 63.780(16) . . ?
Ag2 I2 Ag3 66.509(15) . . ?
Ag1 I2 Ag3 63.497(15) . . ?
O1A Cl1A O4A 115.6(17) . . ?
O1A Cl1A O3A 111.8(15) . . ?
O4A Cl1A O3A 108.9(12) . . ?
O1A Cl1A O2A 108.8(15) . . ?
O4A Cl1A O2A 111.6(17) . . ?
O3A Cl1A O2A 98.8(14) . . ?
O2B Cl1B O4B 113(3) . . ?
O2B Cl1B O3B 112(2) . . ?
O4B Cl1B O3B 105(2) . . ?
O2B Cl1B O1B 108(3) . . ?
O4B Cl1B O1B 112(3) . . ?
O3B Cl1B O1B 107(3) . . ?
C1 P1 C10 102.0(3) . . ?
C1 P1 C11 106.3(3) . . ?
C10 P1 C11 102.1(3) . . ?
C1 P1 Ag2 116.2(2) . . ?
C10 P1 Ag2 114.1(2) . . ?
C11 P1 Ag2 114.5(2) . . ?
C1 P2 C20 105.6(3) . . ?
C1 P2 C21 105.0(3) . . ?
C20 P2 C21 103.4(3) . . ?
C1 P2 Ag1 113.5(2) . . ?
C20 P2 Ag1 111.0(2) . . ?
C21 P2 Ag1 117.2(2) . . ?
C30 P3 C3 103.2(3) . . ?
C30 P3 C31 106.1(3) . . ?
C3 P3 C31 103.4(3) . . ?
C30 P3 Ag1 118.6(2) . . ?
C3 P3 Ag1 116.9(2) . . ?
C31 P3 Ag1 107.2(2) . . ?
C3 P4 C41 102.8(3) . . ?
C3 P4 C40 106.3(3) . . ?
C41 P4 C40 105.3(3) . . ?
C3 P4 Ag3 112.9(2) . . ?
C41 P4 Ag3 115.8(2) . . ?
C40 P4 Ag3 112.8(3) . . ?
C5 P5 C50 104.5(4) . . ?
C5 P5 C51 103.1(4) . . ?
C50 P5 C51 104.7(4) . . ?
C5 P5 Ag3 115.4(2) . . ?
C50 P5 Ag3 117.9(3) . . ?
C51 P5 Ag3 109.7(3) . . ?
C60 P6 C5 103.0(3) . . ?
C60 P6 C61 105.4(3) . . ?
C5 P6 C61 105.0(3) . . ?
C60 P6 Ag2 119.2(2) . . ?
C5 P6 Ag2 114.4(2) . . ?
C61 P6 Ag2 108.6(2) . . ?
C2 N2 C24 131.3(7) . . ?
C4 N4 C44 132.2(8) . . ?
C6 N6 C64' 142.5(11) . . ?
C6 N6 C64 120.0(10) . . ?
C64' N6 C64 22.9(6) . . ?
C2 C1 P2 123.1(5) . . ?
C2 C1 P1 119.6(5) . . ?
P2 C1 P1 117.2(3) . . ?
N2 C2 C1 170.9(8) . . ?
C4 C3 P4 123.7(5) . . ?
C4 C3 P3 118.3(5) . . ?
P4 C3 P3 118.0(4) . . ?
N4 C4 C3 168.0(8) . . ?
C6 C5 P5 119.2(6) . . ?
C6 C5 P6 122.0(6) . . ?
P5 C5 P6 118.2(4) . . ?
N6 C6 C5 169.4(9) . . ?
C101 C10 C105 116.9(7) . . ?
C101 C10 P1 123.6(5) . . ?
C105 C10 P1 119.5(6) . . ?
C115 C11 C111 119.9(7) . . ?
C115 C11 P1 117.2(5) . . ?
C111 C11 P1 122.8(6) . . ?
C201 C20 C205 118.3(7) . . ?
C201 C20 P2 121.2(5) . . ?
C205 C20 P2 120.0(5) . . ?
C215 C21 C211 119.4(6) . . ?
C215 C21 P2 122.1(5) . . ?
C211 C21 P2 118.5(5) . . ?
C25 C24 C29 120.2(9) . . ?
C25 C24 N2 119.2(8) . . ?
C29 C24 N2 120.6(8) . . ?
C24 C25 C26 121.4(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 118.9(10) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 121.6(11) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 117.6(12) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C24 C29 C28 120.3(11) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C305 C30 C301 117.9(7) . . ?
C305 C30 P3 120.4(6) . . ?
C301 C30 P3 121.4(6) . . ?
C315 C31 C311 118.8(6) . . ?
C315 C31 P3 121.1(5) . . ?
C311 C31 P3 119.8(5) . . ?
C401 C40 C405 118.5(8) . . ?
C401 C40 P4 125.7(7) . . ?
C405 C40 P4 115.8(6) . . ?
C411 C41 C415 117.8(8) . . ?
C411 C41 P4 123.4(7) . . ?
C415 C41 P4 118.9(6) . . ?
C49 C44 C45 122.2(9) . . ?
C49 C44 N4 116.0(9) . . ?
C45 C44 N4 121.6(8) . . ?
C44 C45 C46 120.5(10) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 117.9(12) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C46 C47 C48 121.2(11) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 121.0(11) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 117.1(12) . . ?
C44 C49 H49 121.5 . . ?
C48 C49 H49 121.5 . . ?
C501 C50 C505 118.1(8) . . ?
C501 C50 P5 121.9(7) . . ?
C505 C50 P5 120.0(7) . . ?
C511 C51 C515 116.1(9) . . ?
C511 C51 P5 123.5(8) . . ?
C515 C51 P5 120.2(7) . . ?
C601 C60 C605 118.0(7) . . ?
C601 C60 P6 119.2(6) . . ?
C605 C60 P6 122.5(6) . . ?
C69 C64 C65 121.0 . . ?
C69 C64 N6 108.9(8) . . ?
C65 C64 N6 130.1(8) . . ?
C66 C65 C64 119.4 . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C67 119.9 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.1 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 120.2 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C64 119.4 . . ?
C68 C69 H69 120.3 . . ?
C64 C69 H69 120.3 . . ?
N6 C64' C65' 112.6(9) . . ?
N6 C64' C69' 128.3(9) . . ?
C65' C64' C69' 119.0 . . ?
C64' C65' C66' 120.5 . . ?
C64' C65' H65' 119.7 . . ?
C66' C65' H65' 119.7 . . ?
C67' C66' C65' 120.2 . . ?
C67' C66' H66' 119.9 . . ?
C65' C66' H66' 119.9 . . ?
C68' C67' C66' 119.8 . . ?
C68' C67' H67' 120.1 . . ?
C66' C67' H67' 120.1 . . ?
C67' C68' C69' 119.8 . . ?
C67' C68' H68' 120.1 . . ?
C69' C68' H68' 120.1 . . ?
C64' C69' C68' 120.6 . . ?
C64' C69' H69' 119.7 . . ?
C68' C69' H69' 119.7 . . ?
C10 C101 C102 122.4(7) . . ?
C10 C101 H101 118.8 . . ?
C102 C101 H101 118.8 . . ?
C103 C102 C101 119.7(8) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.2(8) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C105 C104 C103 119.5(8) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C10 122.0(8) . . ?
C104 C105 H105 119.0 . . ?
C10 C105 H105 119.0 . . ?
C112 C111 C11 119.1(8) . . ?
C112 C111 H111 120.4 . . ?
C11 C111 H111 120.4 . . ?
C111 C112 C113 119.8(8) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C114 C113 C112 120.7(8) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 119.8(9) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C11 C115 C114 120.5(8) . . ?
C11 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C20 C201 C202 120.2(7) . . ?
C20 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C203 C202 C201 120.4(8) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 119.5(8) . . ?
C204 C203 H203 120.3 . . ?
C202 C203 H203 120.3 . . ?
C203 C204 C205 120.6(8) . . ?
C203 C204 H204 119.7 . . ?
C205 C204 H204 119.7 . . ?
C204 C205 C20 121.0(7) . . ?
C204 C205 H205 119.5 . . ?
C20 C205 H205 119.5 . . ?
C212 C211 C21 118.5(7) . . ?
C212 C211 H211 120.7 . . ?
C21 C211 H211 120.7 . . ?
C211 C212 C213 122.1(8) . . ?
C211 C212 H212 119.0 . . ?
C213 C212 H212 119.0 . . ?
C214 C213 C212 119.6(8) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C213 C214 C215 119.0(8) . . ?
C213 C214 H214 120.5 . . ?
C215 C214 H214 120.5 . . ?
C21 C215 C214 121.2(8) . . ?
C21 C215 H215 119.4 . . ?
C214 C215 H215 119.4 . . ?
C302 C301 C30 121.9(9) . . ?
C302 C301 H301 119.0 . . ?
C30 C301 H301 119.0 . . ?
C303 C302 C301 118.3(9) . . ?
C303 C302 H302 120.8 . . ?
C301 C302 H302 120.8 . . ?
C304 C303 C302 120.2(9) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C303 C304 C305 121.2(10) . . ?
C303 C304 H304 119.4 . . ?
C305 C304 H304 119.4 . . ?
C30 C305 C304 120.3(9) . . ?
C30 C305 H305 119.9 . . ?
C304 C305 H305 119.9 . . ?
C31 C311 C312 120.6(7) . . ?
C31 C311 H311 119.7 . . ?
C312 C311 H311 119.7 . . ?
C313 C312 C311 119.6(7) . . ?
C313 C312 H312 120.2 . . ?
C311 C312 H312 120.2 . . ?
C314 C313 C312 119.9(7) . . ?
C314 C313 H313 120.1 . . ?
C312 C313 H313 120.1 . . ?
C313 C314 C315 120.3(8) . . ?
C313 C314 H314 119.8 . . ?
C315 C314 H314 119.8 . . ?
C31 C315 C314 120.7(7) . . ?
C31 C315 H315 119.7 . . ?
C314 C315 H315 119.7 . . ?
C40 C401 C402 120.3(10) . . ?
C40 C401 H401 119.8 . . ?
C402 C401 H401 119.8 . . ?
C403 C402 C401 119.0(11) . . ?
C403 C402 H402 120.5 . . ?
C401 C402 H402 120.5 . . ?
C402 C403 C404 124.5(11) . . ?
C402 C403 H403 117.7 . . ?
C404 C403 H403 117.7 . . ?
C403 C404 C405 116.4(11) . . ?
C403 C404 H404 121.8 . . ?
C405 C404 H404 121.8 . . ?
C404 C405 C40 121.0(10) . . ?
C404 C405 H405 119.5 . . ?
C40 C405 H405 119.5 . . ?
C41 C411 C412 120.6(10) . . ?
C41 C411 H411 119.7 . . ?
C412 C411 H411 119.7 . . ?
C411 C412 C413 120.3(10) . . ?
C411 C412 H412 119.9 . . ?
C413 C412 H412 119.9 . . ?
C414 C413 C412 119.4(9) . . ?
C414 C413 H413 120.3 . . ?
C412 C413 H413 120.3 . . ?
C413 C414 C415 120.6(9) . . ?
C413 C414 H414 119.7 . . ?
C415 C414 H414 119.7 . . ?
C414 C415 C41 121.2(9) . . ?
C414 C415 H415 119.4 . . ?
C41 C415 H415 119.4 . . ?
C50 C501 C502 121.8(10) . . ?
C50 C501 H501 119.1 . . ?
C502 C501 H501 119.1 . . ?
C503 C502 C501 119.5(12) . . ?
C503 C502 H502 120.3 . . ?
C501 C502 H502 120.3 . . ?
C502 C503 C504 121.0(10) . . ?
C502 C503 H503 119.5 . . ?
C504 C503 H503 119.5 . . ?
C503 C504 C505 120.4(11) . . ?
C503 C504 H504 119.8 . . ?
C505 C504 H504 119.8 . . ?
C504 C505 C50 119.2(11) . . ?
C504 C505 H505 120.4 . . ?
C50 C505 H505 120.4 . . ?
C51 C511 C512 120.9(12) . . ?
C51 C511 H511 119.6 . . ?
C512 C511 H511 119.6 . . ?
C513 C512 C511 122.5(12) . . ?
C513 C512 H512 118.8 . . ?
C511 C512 H512 118.8 . . ?
C514 C513 C512 117.4(11) . . ?
C514 C513 H513 121.3 . . ?
C512 C513 H513 121.3 . . ?
C513 C514 C515 121.5(12) . . ?
C513 C514 H514 119.2 . . ?
C515 C514 H514 119.2 . . ?
C51 C515 C514 121.5(11) . . ?
C51 C515 H515 119.3 . . ?
C514 C515 H515 119.3 . . ?
C602 C601 C60 119.9(8) . . ?
C602 C601 H601 120.0 . . ?
C60 C601 H601 120.0 . . ?
C603 C602 C601 120.6(9) . . ?
C603 C602 H602 119.7 . . ?
C601 C602 H602 119.7 . . ?
C604 C603 C602 119.6(9) . . ?
C604 C603 H603 120.2 . . ?
C602 C603 H603 120.2 . . ?
C603 C604 C605 122.0(9) . . ?
C603 C604 H604 119.0 . . ?
C605 C604 H604 119.0 . . ?
C604 C605 C60 119.7(8) . . ?
C604 C605 H605 120.2 . . ?
C60 C605 H605 120.2 . . ?
C615 C61 C611 117.4(7) . . ?
C615 C61 P6 121.0(6) . . ?
C611 C61 P6 120.8(5) . . ?
C613 C612 C611 119.9(8) . . ?
C613 C612 H612 120.1 . . ?
C611 C612 H612 120.1 . . ?
C612 C613 C614 120.3(8) . . ?
C612 C613 H613 119.8 . . ?
C614 C613 H613 119.8 . . ?
C613 C614 C615 119.6(9) . . ?
C613 C614 H614 120.2 . . ?
C615 C614 H614 120.2 . . ?
C61 C615 C614 121.0(8) . . ?
C61 C615 H615 119.5 . . ?
C614 C615 H615 119.5 . . ?
C612 C611 C61 121.6(7) . . ?
C612 C611 H611 119.2 . . ?
C61 C611 H611 119.2 . . ?
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 P3 2.4640(17) . ?
Ag1 P2 2.4649(16) . ?
Ag1 I2 2.9210(6) . ?
Ag1 I1 2.9431(6) . ?
Ag1 Ag2 3.0797(7) . ?
Ag1 Ag3 3.1019(6) . ?
Ag2 P6 2.4724(16) . ?
Ag2 P1 2.4824(16) . ?
Ag2 I2 2.9085(6) . ?
Ag2 I1 3.0167(6) . ?
Ag2 Ag3 3.2259(7) . ?
Ag3 P5 2.4591(17) . ?
Ag3 P4 2.4704(17) . ?
Ag3 I1 2.9550(6) . ?
Ag3 I2 2.9735(6) . ?
Cl1A O1A 1.37(3) . ?
Cl1A O4A 1.377(18) . ?
Cl1A O3A 1.460(17) . ?
Cl1A O2A 1.47(2) . ?
Cl1B O2B 1.37(3) . ?
Cl1B O4B 1.40(2) . ?
Cl1B O3B 1.43(2) . ?
Cl1B O1B 1.45(3) . ?
P1 C1 1.821(7) . ?
P1 C10 1.828(7) . ?
P1 C11 1.829(7) . ?
P2 C1 1.814(7) . ?
P2 C20 1.818(7) . ?
P2 C21 1.823(7) . ?
P3 C30 1.807(7) . ?
P3 C3 1.819(6) . ?
P3 C31 1.821(7) . ?
P4 C3 1.814(7) . ?
P4 C41 1.814(7) . ?
P4 C40 1.828(7) . ?
P5 C5 1.807(7) . ?
P5 C50 1.807(8) . ?
P5 C51 1.828(8) . ?
P6 C60 1.807(7) . ?
P6 C5 1.822(7) . ?
P6 C61 1.826(7) . ?
N2 C2 1.195(9) . ?
N2 C24 1.443(10) . ?
N4 C4 1.197(9) . ?
N4 C44 1.434(11) . ?
N6 C6 1.205(10) . ?
N6 C64' 1.300(12) . ?
N6 C64 1.552(15) . ?
C1 C2 1.332(9) . ?
C3 C4 1.316(9) . ?
C5 C6 1.307(10) . ?
C10 C101 1.358(10) . ?
C10 C105 1.384(10) . ?
C11 C115 1.371(11) . ?
C11 C111 1.380(10) . ?
C20 C201 1.379(10) . ?
C20 C205 1.383(10) . ?
C21 C215 1.382(10) . ?
C21 C211 1.381(9) . ?
C24 C25 1.341(12) . ?
C24 C29 1.385(14) . ?
C25 C26 1.396(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.348(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C305 1.381(10) . ?
C30 C301 1.396(11) . ?
C31 C315 1.360(10) . ?
C31 C311 1.379(10) . ?
C40 C401 1.336(11) . ?
C40 C405 1.406(12) . ?
C41 C411 1.371(12) . ?
C41 C415 1.381(11) . ?
C44 C49 1.367(12) . ?
C44 C45 1.371(14) . ?
C45 C46 1.409(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.365(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(18) . ?
C47 H47 0.9300 . ?
C48 C49 1.412(15) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C501 1.332(12) . ?
C50 C505 1.403(12) . ?
C51 C511 1.315(13) . ?
C51 C515 1.332(12) . ?
C60 C601 1.399(10) . ?
C60 C605 1.417(11) . ?
C64 C69 1.392(8) . ?
C64 C65 1.402(9) . ?
C65 C66 1.391(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.392(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.407(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.384(8) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C64' C65' 1.383(7) . ?
C64' C69' 1.394(7) . ?
C65' C66' 1.393(7) . ?
C65' H65' 0.9300 . ?
C66' C67' 1.393(7) . ?
C66' H66' 0.9300 . ?
C67' C68' 1.378(7) . ?
C67' H67' 0.9300 . ?
C68' C69' 1.399(7) . ?
C68' H68' 0.9300 . ?
C69' H69' 0.9300 . ?
C101 C102 1.372(11) . ?
C101 H101 0.9300 . ?
C102 C103 1.345(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.405(14) . ?
C103 H103 0.9300 . ?
C104 C105 1.339(12) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C111 C112 1.386(11) . ?
C111 H111 0.9300 . ?
C112 C113 1.390(14) . ?
C112 H112 0.9300 . ?
C113 C114 1.342(13) . ?
C113 H113 0.9300 . ?
C114 C115 1.386(11) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C201 C202 1.390(11) . ?
C201 H201 0.9300 . ?
C202 C203 1.375(12) . ?
C202 H202 0.9300 . ?
C203 C204 1.358(12) . ?
C203 H203 0.9300 . ?
C204 C205 1.375(11) . ?
C204 H204 0.9300 . ?
C205 H205 0.9300 . ?
C211 C212 1.372(10) . ?
C211 H211 0.9300 . ?
C212 C213 1.374(13) . ?
C212 H212 0.9300 . ?
C213 C214 1.364(12) . ?
C213 H213 0.9300 . ?
C214 C215 1.386(11) . ?
C214 H214 0.9300 . ?
C215 H215 0.9300 . ?
C301 C302 1.388(12) . ?
C301 H301 0.9300 . ?
C302 C303 1.384(14) . ?
C302 H302 0.9300 . ?
C303 C304 1.363(14) . ?
C303 H303 0.9300 . ?
C304 C305 1.381(11) . ?
C304 H304 0.9300 . ?
C305 H305 0.9300 . ?
C311 C312 1.383(10) . ?
C311 H311 0.9300 . ?
C312 C313 1.367(12) . ?
C312 H312 0.9300 . ?
C313 C314 1.360(12) . ?
C313 H313 0.9300 . ?
C314 C315 1.381(10) . ?
C314 H314 0.9300 . ?
C315 H315 0.9300 . ?
C401 C402 1.447(13) . ?
C401 H401 0.9300 . ?
C402 C403 1.285(16) . ?
C402 H402 0.9300 . ?
C403 C404 1.374(16) . ?
C403 H403 0.9300 . ?
C404 C405 1.408(13) . ?
C404 H404 0.9300 . ?
C405 H405 0.9300 . ?
C411 C412 1.372(13) . ?
C411 H411 0.9300 . ?
C412 C413 1.385(15) . ?
C412 H412 0.9300 . ?
C413 C414 1.332(13) . ?
C413 H413 0.9300 . ?
C414 C415 1.374(12) . ?
C414 H414 0.9300 . ?
C415 H415 0.9300 . ?
C501 C502 1.410(13) . ?
C501 H501 0.9300 . ?
C502 C503 1.322(17) . ?
C502 H502 0.9300 . ?
C503 C504 1.347(18) . ?
C503 H503 0.9300 . ?
C504 C505 1.395(14) . ?
C504 H504 0.9300 . ?
C505 H505 0.9300 . ?
C511 C512 1.408(15) . ?
C511 H511 0.9300 . ?
C512 C513 1.310(17) . ?
C512 H512 0.9300 . ?
C513 C514 1.277(16) . ?
C513 H513 0.9300 . ?
C514 C515 1.421(14) . ?
C514 H514 0.9300 . ?
C515 H515 0.9300 . ?
C601 C602 1.395(11) . ?
C601 H601 0.9300 . ?
C602 C603 1.370(14) . ?
C602 H602 0.9300 . ?
C603 C604 1.358(15) . ?
C603 H603 0.9300 . ?
C604 C605 1.369(12) . ?
C604 H604 0.9300 . ?
C605 H605 0.9300 . ?
C61 C615 1.358(11) . ?
C61 C611 1.391(10) . ?
C612 C613 1.333(12) . ?
C612 C611 1.375(11) . ?
C612 H612 0.9300 . ?
C613 C614 1.378(13) . ?
C613 H613 0.9300 . ?
C614 C615 1.386(12) . ?
C614 H614 0.9300 . ?
C615 H615 0.9300 . ?
C611 H611 0.9300 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.045 0.740 0.118 12.1 -0.4
2 0.500 1.000 0.500 291.6 151.7
3 0.954 0.259 0.882 12.1 1.7
