#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:36:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179148 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310968.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_4310968
loop_
_publ_author_name
'Éric Fournier'
'Frédéric Lebrun'
'Marc Drouin'
'Andreas Decken'
'Pierre D. Harvey'
_publ_section_title
;
 Preparation and Solid-State Characterization of Mixed-Ligand
 Coordination/Organometallic Oligomers and Polymers of Copper(I) and
 Silver(I) Using Diphosphine and Mono- and Diisocyanide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3127
_journal_page_last               3135
_journal_paper_doi               10.1021/ic034806m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C98 H108 Ag2 B2 F8 N4 P6'
_chemical_formula_weight         1917.06
_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                90.565(2)
_cell_angle_beta                 92.498(2)
_cell_angle_gamma                94.076(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4175(12)
_cell_length_b                   17.7558(19)
_cell_length_c                   23.465(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4740.0(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31368
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         20217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0582
_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)+(0.1342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                13959
_reflns_number_total             20217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034806mrom20030711_100736.cif
_cod_data_source_block           ph
_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_database_code               4310968
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 0.14141(2) 0.500661(18) 0.202390(14) 0.02658(11) Uani 1 1 d . . .
Ag2 Ag 0.36191(2) 0.980179(18) 0.299485(14) 0.02769(11) Uani 1 1 d . . .
P1 P 0.22315(9) 0.48572(6) 0.10525(5) 0.0244(2) Uani 1 1 d . . .
P2 P 0.05786(9) 0.36822(6) 0.21519(5) 0.0258(2) Uani 1 1 d . . .
P3 P 0.02445(9) 0.61233(6) 0.21181(5) 0.0256(2) Uani 1 1 d . . .
P4 P 0.48266(9) 0.87058(6) 0.29540(5) 0.0260(2) Uani 1 1 d . . .
P5 P 0.44085(9) 1.11209(6) 0.28014(5) 0.0267(2) Uani 1 1 d . . .
P6 P 0.27575(9) 1.00135(6) 0.39463(5) 0.0250(2) Uani 1 1 d . . .
C1 C 0.3032(4) 0.5134(3) 0.2603(2) 0.0364(11) Uani 1 1 d . . .
N1 N 0.3912(3) 0.5144(2) 0.28576(18) 0.0371(9) Uani 1 1 d . . .
C2 C 0.5062(4) 0.5149(3) 0.3164(3) 0.0487(14) Uani 1 1 d . . .
C3 C 0.5271(7) 0.4327(4) 0.3283(4) 0.094(3) Uani 1 1 d . . .
H3A H 0.4684 0.4119 0.3542 0.141 Uiso 1 1 calc R . .
H3B H 0.6059 0.4295 0.3459 0.141 Uiso 1 1 calc R . .
H3C H 0.5203 0.4037 0.2924 0.141 Uiso 1 1 calc R . .
C4 C 0.5954(6) 0.5493(6) 0.2766(3) 0.091(3) Uani 1 1 d . . .
H4A H 0.5799 0.6021 0.2697 0.136 Uiso 1 1 calc R . .
H4B H 0.5894 0.5211 0.2404 0.136 Uiso 1 1 calc R . .
H4C H 0.6746 0.5469 0.2941 0.136 Uiso 1 1 calc R . .
C5 C 0.5016(6) 0.5616(4) 0.3690(3) 0.073(2) Uani 1 1 d . . .
H5A H 0.4439 0.5377 0.3941 0.109 Uiso 1 1 calc R . .
H5B H 0.4786 0.6120 0.3588 0.109 Uiso 1 1 calc R . .
H5C H 0.5792 0.5659 0.3887 0.109 Uiso 1 1 calc R . .
C6 C 0.3301(4) 0.4132(3) 0.11039(19) 0.0296(9) Uani 1 1 d . . .
C7 C 0.3083(4) 0.3405(2) 0.0889(2) 0.0331(10) Uani 1 1 d . . .
H7A H 0.2365 0.3263 0.0684 0.040 Uiso 1 1 calc R . .
C8 C 0.3926(4) 0.2883(3) 0.0976(2) 0.0426(12) Uani 1 1 d . . .
H8A H 0.3779 0.2383 0.0830 0.051 Uiso 1 1 calc R . .
C9 C 0.4980(5) 0.3088(3) 0.1276(2) 0.0481(14) Uani 1 1 d . . .
H9A H 0.5555 0.2731 0.1332 0.058 Uiso 1 1 calc R . .
C10 C 0.5184(5) 0.3806(3) 0.1488(2) 0.0455(13) Uani 1 1 d . . .
H10A H 0.5900 0.3947 0.1696 0.055 Uiso 1 1 calc R . .
C11 C 0.4353(4) 0.4332(3) 0.1404(2) 0.0359(11) Uani 1 1 d . . .
H11A H 0.4505 0.4830 0.1552 0.043 Uiso 1 1 calc R . .
C12 C 0.3159(3) 0.5640(2) 0.07965(19) 0.0265(9) Uani 1 1 d . . .
C13 C 0.3713(4) 0.5599(3) 0.02808(19) 0.0329(10) Uani 1 1 d . . .
H13A H 0.3595 0.5152 0.0053 0.039 Uiso 1 1 calc R . .
C14 C 0.4426(4) 0.6194(3) 0.0096(2) 0.0397(12) Uani 1 1 d . . .
H14A H 0.4785 0.6161 -0.0260 0.048 Uiso 1 1 calc R . .
C15 C 0.4620(4) 0.6837(3) 0.0429(2) 0.0435(13) Uani 1 1 d . . .
H15A H 0.5107 0.7251 0.0299 0.052 Uiso 1 1 calc R . .
C16 C 0.4112(4) 0.6882(3) 0.0948(3) 0.0433(13) Uani 1 1 d . . .
H16A H 0.4263 0.7323 0.1179 0.052 Uiso 1 1 calc R . .
C17 C 0.3386(4) 0.6290(3) 0.1132(2) 0.0377(11) Uani 1 1 d . . .
H17A H 0.3037 0.6326 0.1491 0.045 Uiso 1 1 calc R . .
C18 C 0.1268(3) 0.4561(2) 0.04358(18) 0.0277(9) Uani 1 1 d . . .
H18A H 0.1758 0.4480 0.0106 0.033 Uiso 1 1 calc R . .
H18B H 0.0845 0.4072 0.0521 0.033 Uiso 1 1 calc R . .
C19 C 0.0369(3) 0.5126(2) 0.02698(18) 0.0275(9) Uani 1 1 d . . .
H19A H -0.0159 0.5184 0.0589 0.041 Uiso 1 1 calc R . .
H19B H 0.0784 0.5624 0.0204 0.041 Uiso 1 1 calc R . .
C20 C -0.0332(4) 0.3377(2) 0.15223(19) 0.0285(9) Uani 1 1 d . . .
C21 C -0.1214(4) 0.3844(3) 0.1349(2) 0.0396(11) Uani 1 1 d . . .
H21A H -0.1351 0.4271 0.1576 0.047 Uiso 1 1 calc R . .
C22 C -0.1880(4) 0.3695(3) 0.0858(2) 0.0460(13) Uani 1 1 d . . .
H22A H -0.2474 0.4020 0.0748 0.055 Uiso 1 1 calc R . .
C23 C -0.1703(5) 0.3088(3) 0.0525(2) 0.0507(14) Uani 1 1 d . . .
H23A H -0.2176 0.2987 0.0186 0.061 Uiso 1 1 calc R . .
C24 C -0.0839(5) 0.2619(3) 0.0679(3) 0.0530(14) Uani 1 1 d . . .
H24A H -0.0701 0.2200 0.0442 0.064 Uiso 1 1 calc R . .
C25 C -0.0166(5) 0.2760(3) 0.1183(2) 0.0429(12) Uani 1 1 d . . .
H25A H 0.0415 0.2426 0.1294 0.051 Uiso 1 1 calc R . .
C26 C -0.0351(4) 0.3539(2) 0.27526(19) 0.0274(9) Uani 1 1 d . . .
C27 C 0.0135(4) 0.3762(3) 0.3291(2) 0.0386(11) Uani 1 1 d . . .
H27A H 0.0930 0.3961 0.3328 0.046 Uiso 1 1 calc R . .
C28 C -0.0521(5) 0.3698(3) 0.3767(2) 0.0434(12) Uani 1 1 d . . .
H28A H -0.0179 0.3849 0.4130 0.052 Uiso 1 1 calc R . .
C29 C -0.1683(5) 0.3414(3) 0.3716(3) 0.0541(15) Uani 1 1 d . . .
H29A H -0.2137 0.3373 0.4045 0.065 Uiso 1 1 calc R . .
C30 C -0.2181(4) 0.3191(3) 0.3197(2) 0.0439(13) Uani 1 1 d . . .
H30A H -0.2977 0.2994 0.3167 0.053 Uiso 1 1 calc R . .
C31 C -0.1527(4) 0.3251(3) 0.2710(2) 0.0366(11) Uani 1 1 d . . .
H31A H -0.1877 0.3097 0.2349 0.044 Uiso 1 1 calc R . .
C32 C -0.0868(3) 0.6268(2) 0.15580(19) 0.0287(9) Uani 1 1 d . . .
C33 C -0.0652(4) 0.6763(3) 0.1113(2) 0.0343(10) Uani 1 1 d . . .
H33A H 0.0083 0.7048 0.1106 0.041 Uiso 1 1 calc R . .
C34 C -0.1496(4) 0.6845(3) 0.0681(2) 0.0426(12) Uani 1 1 d . . .
H34A H -0.1346 0.7189 0.0381 0.051 Uiso 1 1 calc R . .
C35 C -0.2547(4) 0.6427(3) 0.0689(2) 0.0484(14) Uani 1 1 d . . .
H35A H -0.3123 0.6480 0.0391 0.058 Uiso 1 1 calc R . .
C36 C -0.2786(4) 0.5931(3) 0.1123(2) 0.0444(13) Uani 1 1 d . . .
H36A H -0.3523 0.5647 0.1127 0.053 Uiso 1 1 calc R . .
C37 C -0.1935(4) 0.5853(3) 0.1552(2) 0.0383(11) Uani 1 1 d . . .
H37A H -0.2091 0.5505 0.1849 0.046 Uiso 1 1 calc R . .
C38 C -0.0534(4) 0.6240(2) 0.2768(2) 0.0294(9) Uani 1 1 d . . .
C39 C -0.1177(4) 0.6859(3) 0.2858(2) 0.0382(11) Uani 1 1 d . . .
H39A H -0.1264 0.7217 0.2564 0.046 Uiso 1 1 calc R . .
C40 C -0.1688(4) 0.6959(3) 0.3369(2) 0.0460(13) Uani 1 1 d . . .
H40A H -0.2103 0.7395 0.3431 0.055 Uiso 1 1 calc R . .
C41 C -0.1606(5) 0.6433(3) 0.3791(3) 0.0530(15) Uani 1 1 d . . .
H41A H -0.1975 0.6499 0.4141 0.064 Uiso 1 1 calc R . .
C42 C -0.0996(6) 0.5822(4) 0.3704(3) 0.0660(18) Uani 1 1 d . . .
H42A H -0.0936 0.5459 0.3997 0.079 Uiso 1 1 calc R . .
C43 C -0.0455(5) 0.5717(3) 0.3194(2) 0.0491(13) Uani 1 1 d . . .
H43A H -0.0030 0.5283 0.3138 0.059 Uiso 1 1 calc R . .
C44 C 0.1163(3) 0.7005(2) 0.21051(19) 0.0282(9) Uani 1 1 d . . .
H44A H 0.1516 0.7054 0.1728 0.034 Uiso 1 1 calc R . .
H44B H 0.0666 0.7433 0.2155 0.034 Uiso 1 1 calc R . .
C45 C 0.2141(4) 0.7048(2) 0.25691(19) 0.0301(9) Uani 1 1 d . . .
H45A H 0.1793 0.7048 0.2948 0.036 Uiso 1 1 calc R . .
H45B H 0.2602 0.6599 0.2541 0.036 Uiso 1 1 calc R . .
C46 C 0.2950(4) 0.7760(2) 0.2512(2) 0.0305(9) Uani 1 1 d . . .
H46A H 0.2485 0.8208 0.2533 0.037 Uiso 1 1 calc R . .
H46B H 0.3304 0.7756 0.2134 0.037 Uiso 1 1 calc R . .
C47 C 0.3930(4) 0.7818(2) 0.29806(19) 0.0294(9) Uani 1 1 d . . .
H47A H 0.4437 0.7393 0.2937 0.035 Uiso 1 1 calc R . .
H47B H 0.3577 0.7775 0.3358 0.035 Uiso 1 1 calc R . .
C48 C 0.5628(3) 0.8582(2) 0.23114(19) 0.0280(9) Uani 1 1 d . . .
C49 C 0.6290(4) 0.7966(3) 0.2236(2) 0.0358(11) Uani 1 1 d . . .
H49A H 0.6371 0.7615 0.2536 0.043 Uiso 1 1 calc R . .
C50 C 0.6826(4) 0.7859(3) 0.1738(2) 0.0425(12) Uani 1 1 d . . .
H50A H 0.7259 0.7428 0.1688 0.051 Uiso 1 1 calc R . .
C51 C 0.6745(4) 0.8376(3) 0.1303(2) 0.0438(12) Uani 1 1 d . . .
H51A H 0.7113 0.8299 0.0954 0.053 Uiso 1 1 calc R . .
C52 C 0.6132(4) 0.8995(3) 0.1381(2) 0.0444(12) Uani 1 1 d . . .
H52A H 0.6095 0.9360 0.1088 0.053 Uiso 1 1 calc R . .
C53 C 0.5562(4) 0.9099(3) 0.1879(2) 0.0382(11) Uani 1 1 d . . .
H53A H 0.5122 0.9528 0.1924 0.046 Uiso 1 1 calc R . .
C54 C 0.5940(4) 0.8589(2) 0.3528(2) 0.0302(9) Uani 1 1 d . . .
C55 C 0.5718(4) 0.8119(3) 0.3985(2) 0.0376(11) Uani 1 1 d . . .
H55A H 0.4981 0.7837 0.4000 0.045 Uiso 1 1 calc R . .
C56 C 0.6566(4) 0.8060(3) 0.4418(2) 0.0447(13) Uani 1 1 d . . .
H56A H 0.6415 0.7732 0.4728 0.054 Uiso 1 1 calc R . .
C57 C 0.7622(4) 0.8473(3) 0.4401(2) 0.0487(14) Uani 1 1 d . . .
H57A H 0.8201 0.8429 0.4700 0.058 Uiso 1 1 calc R . .
C58 C 0.7856(4) 0.8951(3) 0.3954(3) 0.0500(14) Uani 1 1 d . . .
H58A H 0.8588 0.9239 0.3945 0.060 Uiso 1 1 calc R . .
C59 C 0.7013(4) 0.9004(3) 0.3520(2) 0.0390(11) Uani 1 1 d . . .
H59A H 0.7170 0.9331 0.3210 0.047 Uiso 1 1 calc R . .
C60 C 0.5348(4) 1.1263(2) 0.21973(19) 0.0287(9) Uani 1 1 d . . .
C61 C 0.4862(4) 1.1042(3) 0.1669(2) 0.0352(10) Uani 1 1 d . . .
H61A H 0.4061 1.0858 0.1632 0.042 Uiso 1 1 calc R . .
C62 C 0.5533(5) 1.1085(3) 0.1188(2) 0.0437(12) Uani 1 1 d . . .
H62A H 0.5194 1.0933 0.0824 0.052 Uiso 1 1 calc R . .
C63 C 0.6704(5) 1.1353(3) 0.1247(2) 0.0483(14) Uani 1 1 d . . .
H63A H 0.7174 1.1374 0.0923 0.058 Uiso 1 1 calc R . .
C64 C 0.7187(4) 1.1587(3) 0.1763(2) 0.0448(13) Uani 1 1 d . . .
H64A H 0.7983 1.1784 0.1794 0.054 Uiso 1 1 calc R . .
C65 C 0.6520(4) 1.1541(3) 0.2250(2) 0.0372(11) Uani 1 1 d . . .
H65A H 0.6863 1.1697 0.2612 0.045 Uiso 1 1 calc R . .
C66 C 0.5281(4) 1.1480(2) 0.34266(19) 0.0294(9) Uani 1 1 d . . .
C67 C 0.6220(4) 1.1062(3) 0.3610(2) 0.0374(11) Uani 1 1 d . . .
H67A H 0.6410 1.0638 0.3391 0.045 Uiso 1 1 calc R . .
C68 C 0.6864(4) 1.1256(3) 0.4098(2) 0.0455(13) Uani 1 1 d . . .
H68A H 0.7501 1.0970 0.4216 0.055 Uiso 1 1 calc R . .
C69 C 0.6595(5) 1.1865(3) 0.4418(2) 0.0481(14) Uani 1 1 d . . .
H69A H 0.7053 1.2003 0.4756 0.058 Uiso 1 1 calc R . .
C70 C 0.5673(5) 1.2270(3) 0.4256(2) 0.0466(13) Uani 1 1 d . . .
H70A H 0.5475 1.2682 0.4485 0.056 Uiso 1 1 calc R . .
C71 C 0.5018(4) 1.2082(3) 0.3753(2) 0.0359(10) Uani 1 1 d . . .
H71A H 0.4386 1.2373 0.3637 0.043 Uiso 1 1 calc R . .
C72 C 0.3283(4) 1.1790(3) 0.2686(2) 0.0387(12) Uani 1 1 d . . .
H72A H 0.2720 1.1575 0.2384 0.046 Uiso 1 1 calc R . .
H72B H 0.2847 1.1815 0.3041 0.046 Uiso 1 1 calc R . .
C73 C 0.3629(5) 1.2549(3) 0.2531(3) 0.0252(14) Uani 0.65 1 d P . .
H73A H 0.3849 1.2551 0.2127 0.030 Uiso 0.65 1 calc PR . .
H73B H 0.4334 1.2729 0.2767 0.030 Uiso 0.65 1 calc PR . .
C74 C 0.2665(5) 1.3099(4) 0.2605(3) 0.0280(14) Uani 0.65 1 d P . .
H74A H 0.2414 1.3074 0.3003 0.034 Uiso 0.65 1 calc PR . .
H74B H 0.3002 1.3619 0.2541 0.034 Uiso 0.65 1 calc PR . .
C73A C 0.2285(13) 1.1712(9) 0.2291(8) 0.056(4) Uani 0.35 1 d P A 1
H73C H 0.1945 1.1206 0.2329 0.067 Uiso 0.35 1 d PR A 1
H73D H 0.2580 1.1751 0.1915 0.067 Uiso 0.35 1 d PR A 1
C74A C 0.1304(11) 1.2267(8) 0.2345(6) 0.039(3) Uani 0.35 1 d P A 1
H74C H 0.1024 1.2257 0.2725 0.047 Uiso 0.35 1 d PR A 1
H74D H 0.0661 1.2095 0.2088 0.047 Uiso 0.35 1 d PR A 1
C75 C 0.1648(4) 1.2950(3) 0.2225(2) 0.0391(12) Uani 1 1 d . . .
H75B H 0.1035 1.3301 0.2300 0.059 Uiso 1 1 calc R A 1
H75C H 0.1859 1.2993 0.1821 0.059 Uiso 1 1 calc R A 1
C76 C 0.1854(3) 0.9245(2) 0.4246(2) 0.0299(10) Uani 1 1 d . . .
C77 C 0.1708(4) 0.8551(3) 0.3962(3) 0.0452(13) Uani 1 1 d . . .
H77A H 0.2097 0.8478 0.3618 0.054 Uiso 1 1 calc R . .
C78 C 0.1003(5) 0.7970(3) 0.4177(3) 0.0563(16) Uani 1 1 d . . .
H78A H 0.0888 0.7502 0.3976 0.068 Uiso 1 1 calc R . .
C79 C 0.0461(4) 0.8066(3) 0.4687(3) 0.0485(14) Uani 1 1 d . . .
H79A H 0.0003 0.7659 0.4845 0.058 Uiso 1 1 calc R . .
C80 C 0.0590(4) 0.8753(3) 0.4963(2) 0.0426(12) Uani 1 1 d . . .
H80A H 0.0203 0.8824 0.5308 0.051 Uiso 1 1 calc R . .
C81 C 0.1272(4) 0.9341(3) 0.4746(2) 0.0344(10) Uani 1 1 d . . .
H81A H 0.1347 0.9815 0.4939 0.041 Uiso 1 1 calc R . .
C82 C 0.1667(4) 1.0709(2) 0.38508(19) 0.0288(9) Uani 1 1 d . . .
C83 C 0.0627(4) 1.0495(3) 0.3552(2) 0.0362(11) Uani 1 1 d . . .
H83A H 0.0476 0.9984 0.3432 0.043 Uiso 1 1 calc R . .
C84 C -0.0196(4) 1.1004(3) 0.3425(2) 0.0453(13) Uani 1 1 d . . .
H84A H -0.0906 1.0842 0.3219 0.054 Uiso 1 1 calc R . .
C85 C 0.0007(5) 1.1751(3) 0.3595(2) 0.0462(13) Uani 1 1 d . . .
H85A H -0.0561 1.2104 0.3510 0.055 Uiso 1 1 calc R . .
C86 C 0.1044(4) 1.1978(3) 0.3892(2) 0.0387(11) Uani 1 1 d . . .
H86A H 0.1193 1.2490 0.4009 0.046 Uiso 1 1 calc R . .
C87 C 0.1875(4) 1.1461(3) 0.4020(2) 0.0338(10) Uani 1 1 d . . .
H87A H 0.2587 1.1622 0.4224 0.041 Uiso 1 1 calc R . .
C88 C 0.3710(3) 1.0376(2) 0.45527(19) 0.0297(9) Uani 1 1 d . . .
H88A H 0.4104 1.0867 0.4448 0.036 Uiso 1 1 calc R . .
H88B H 0.3216 1.0467 0.4879 0.036 Uiso 1 1 calc R . .
C89 C 0.4639(3) 0.9850(2) 0.47390(19) 0.0289(9) Uani 1 1 d . . .
H89A H 0.5168 0.9782 0.4422 0.043 Uiso 1 1 calc R . .
H89B H 0.4253 0.9350 0.4825 0.043 Uiso 1 1 calc R . .
C90 C 0.2023(4) 0.9683(3) 0.2391(2) 0.0386(11) Uani 1 1 d . . .
N2 N 0.1177(3) 0.9701(2) 0.21253(18) 0.0393(10) Uani 1 1 d . . .
C91 C 0.0061(5) 0.9753(4) 0.1796(3) 0.0594(17) Uani 1 1 d . . .
C92 C -0.0898(6) 0.9475(6) 0.2181(3) 0.101(3) Uani 1 1 d . . .
H92A H -0.0839 0.8936 0.2252 0.151 Uiso 1 1 calc R . .
H92B H -0.1666 0.9552 0.1997 0.151 Uiso 1 1 calc R . .
H92C H -0.0811 0.9755 0.2544 0.151 Uiso 1 1 calc R . .
C93 C 0.0073(6) 0.9276(5) 0.1276(3) 0.103(3) Uani 1 1 d . . .
H93A H 0.0110 0.8746 0.1384 0.154 Uiso 1 1 calc R . .
H93B H 0.0762 0.9433 0.1059 0.154 Uiso 1 1 calc R . .
H93C H -0.0644 0.9332 0.1040 0.154 Uiso 1 1 calc R . .
C94 C -0.0024(8) 1.0601(5) 0.1676(4) 0.111(3) Uani 1 1 d . . .
H94A H 0.0598 1.0774 0.1423 0.166 Uiso 1 1 calc R . .
H94B H 0.0068 1.0888 0.2036 0.166 Uiso 1 1 calc R . .
H94C H -0.0793 1.0678 0.1492 0.166 Uiso 1 1 calc R . .
B1 B 0.7587(11) 0.8894(6) 0.9724(5) 0.105(4) Uani 1 1 d . . .
B2 B 0.7253(10) 0.6244(5) 0.5439(5) 0.081(3) Uani 1 1 d . . .
F1 F 0.7442(5) 0.9174(4) 0.9218(2) 0.122(2) Uani 1 1 d . . .
F2 F 0.8161(6) 0.8257(4) 0.9741(4) 0.195(4) Uani 1 1 d . . .
F3 F 0.6470(6) 0.8700(5) 0.9918(3) 0.153(3) Uani 1 1 d . . .
F4 F 0.8193(8) 0.9386(4) 1.0066(3) 0.211(4) Uani 1 1 d . . .
F5 F 0.6763(6) 0.6849(4) 0.5645(4) 0.188(4) Uani 1 1 d . . .
F6 F 0.7504(5) 0.5770(3) 0.5860(2) 0.123(2) Uani 1 1 d . . .
F7 F 0.6537(7) 0.5901(5) 0.5049(3) 0.186(4) Uani 1 1 d . . .
F8 F 0.8302(6) 0.6505(4) 0.5228(2) 0.145(2) Uani 1 1 d . . .
N3 N 0.1973(7) 0.8027(5) 0.0860(4) 0.126(3) Uani 1 1 d . . .
C95 C 0.2605(8) 0.8481(5) 0.0680(4) 0.087(3) Uani 1 1 d . . .
C96 C 0.3427(8) 0.9068(6) 0.0449(4) 0.108(3) Uani 1 1 d . . .
N4 N 0.3219(8) 0.6855(5) 0.4324(4) 0.109(3) Uani 1 1 d . . .
C97 C 0.2502(18) 0.6404(11) 0.4443(10) 0.086(5) Uani 0.50 1 d P . .
C98 C 0.1601(19) 0.5815(11) 0.4666(10) 0.123(8) Uani 0.50 1 d P . .
C97A C 0.3289(18) 0.6386(11) 0.4651(7) 0.080(5) Uani 0.50 1 d P . .
C98A C 0.3330(18) 0.5706(10) 0.5057(9) 0.115(7) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
C1 Ag1 P3 110.20(12) . . ?
C1 Ag1 P2 105.51(12) . . ?
P3 Ag1 P2 123.07(4) . . ?
C1 Ag1 P1 103.09(13) . . ?
P3 Ag1 P1 113.87(4) . . ?
P2 Ag1 P1 98.88(4) . . ?
C90 Ag2 P4 112.69(12) . . ?
C90 Ag2 P5 101.51(12) . . ?
P4 Ag2 P5 122.89(4) . . ?
C90 Ag2 P6 103.14(13) . . ?
P4 Ag2 P6 114.48(4) . . ?
P5 Ag2 P6 99.49(4) . . ?
C12 P1 C6 99.94(19) . . ?
C12 P1 C18 104.4(2) . . ?
C6 P1 C18 104.3(2) . . ?
C12 P1 Ag1 117.08(15) . . ?
C6 P1 Ag1 107.64(14) . . ?
C18 P1 Ag1 120.81(14) . . ?
C26 P2 C20 105.8(2) . . ?
C26 P2 C75 104.7(2) . 1_545 ?
C20 P2 C75 103.7(2) . 1_545 ?
C26 P2 Ag1 115.46(14) . . ?
C20 P2 Ag1 109.65(14) . . ?
C75 P2 Ag1 116.41(16) 1_545 . ?
C32 P3 C38 103.21(19) . . ?
C32 P3 C44 102.0(2) . . ?
C38 P3 C44 101.6(2) . . ?
C32 P3 Ag1 117.39(14) . . ?
C38 P3 Ag1 118.45(15) . . ?
C44 P3 Ag1 111.83(13) . . ?
C48 P4 C47 102.1(2) . . ?
C48 P4 C54 103.16(19) . . ?
C47 P4 C54 101.8(2) . . ?
C48 P4 Ag2 117.16(14) . . ?
C47 P4 Ag2 111.63(14) . . ?
C54 P4 Ag2 118.70(14) . . ?
C66 P5 C60 106.0(2) . . ?
C66 P5 C72 105.2(2) . . ?
C60 P5 C72 104.1(2) . . ?
C66 P5 Ag2 108.55(14) . . ?
C60 P5 Ag2 117.67(15) . . ?
C72 P5 Ag2 114.32(16) . . ?
C76 P6 C82 99.91(19) . . ?
C76 P6 C88 103.9(2) . . ?
C82 P6 C88 104.7(2) . . ?
C76 P6 Ag2 118.25(16) . . ?
C82 P6 Ag2 107.70(14) . . ?
C88 P6 Ag2 119.89(14) . . ?
N1 C1 Ag1 172.2(4) . . ?
C1 N1 C2 177.9(5) . . ?
N1 C2 C5 108.0(4) . . ?
N1 C2 C4 106.5(5) . . ?
C5 C2 C4 111.2(6) . . ?
N1 C2 C3 106.1(5) . . ?
C5 C2 C3 113.4(6) . . ?
C4 C2 C3 111.2(6) . . ?
C7 C6 C11 119.6(4) . . ?
C7 C6 P1 123.7(3) . . ?
C11 C6 P1 116.6(4) . . ?
C6 C7 C8 119.5(5) . . ?
C9 C8 C7 120.5(5) . . ?
C8 C9 C10 119.5(4) . . ?
C9 C10 C11 120.5(5) . . ?
C10 C11 C6 120.3(5) . . ?
C17 C12 C13 118.2(4) . . ?
C17 C12 P1 120.0(3) . . ?
C13 C12 P1 121.7(3) . . ?
C14 C13 C12 121.0(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 120.2(5) . . ?
C15 C16 C17 120.1(5) . . ?
C12 C17 C16 120.5(5) . . ?
C19 C18 P1 114.0(3) . . ?
C19 C19 C18 112.0(4) 2_565 . ?
C25 C20 C21 117.6(4) . . ?
C25 C20 P2 125.5(4) . . ?
C21 C20 P2 116.7(4) . . ?
C22 C21 C20 121.1(5) . . ?
C21 C22 C23 120.7(5) . . ?
C24 C23 C22 119.9(5) . . ?
C23 C24 C25 119.8(5) . . ?
C20 C25 C24 120.8(5) . . ?
C27 C26 C31 118.4(4) . . ?
C27 C26 P2 117.1(3) . . ?
C31 C26 P2 124.5(4) . . ?
C28 C27 C26 120.9(5) . . ?
C27 C28 C29 119.9(5) . . ?
C30 C29 C28 120.6(5) . . ?
C29 C30 C31 120.3(5) . . ?
C30 C31 C26 120.0(5) . . ?
C37 C32 C33 118.3(4) . . ?
C37 C32 P3 120.0(4) . . ?
C33 C32 P3 121.7(3) . . ?
C32 C33 C34 120.7(4) . . ?
C35 C34 C33 119.5(5) . . ?
C34 C35 C36 121.1(5) . . ?
C35 C36 C37 118.9(5) . . ?
C36 C37 C32 121.4(5) . . ?
C43 C38 C39 118.6(5) . . ?
C43 C38 P3 119.6(4) . . ?
C39 C38 P3 121.7(4) . . ?
C40 C39 C38 120.4(5) . . ?
C41 C40 C39 120.6(5) . . ?
C42 C41 C40 119.5(5) . . ?
C41 C42 C43 120.9(6) . . ?
C38 C43 C42 120.1(5) . . ?
C45 C44 P3 112.5(3) . . ?
C46 C45 C44 110.9(4) . . ?
C45 C46 C47 111.6(4) . . ?
C46 C47 P4 112.0(3) . . ?
C53 C48 C49 118.5(4) . . ?
C53 C48 P4 119.8(3) . . ?
C49 C48 P4 121.6(4) . . ?
C50 C49 C48 120.7(5) . . ?
C49 C50 C51 120.4(5) . . ?
C52 C51 C50 119.3(5) . . ?
C51 C52 C53 120.7(5) . . ?
C52 C53 C48 120.3(4) . . ?
C55 C54 C59 118.8(4) . . ?
C55 C54 P4 121.7(3) . . ?
C59 C54 P4 119.4(4) . . ?
C54 C55 C56 120.2(5) . . ?
C57 C56 C55 120.1(5) . . ?
C56 C57 C58 120.7(5) . . ?
C59 C58 C57 119.1(5) . . ?
C58 C59 C54 121.1(5) . . ?
C61 C60 C65 119.6(4) . . ?
C61 C60 P5 116.6(3) . . ?
C65 C60 P5 123.7(4) . . ?
C60 C61 C62 120.8(4) . . ?
C63 C62 C61 119.0(5) . . ?
C64 C63 C62 120.8(5) . . ?
C63 C64 C65 120.5(5) . . ?
C64 C65 C60 119.3(5) . . ?
C71 C66 C67 118.4(4) . . ?
C71 C66 P5 124.5(3) . . ?
C67 C66 P5 116.8(4) . . ?
C68 C67 C66 120.8(5) . . ?
C67 C68 C69 120.1(5) . . ?
C70 C69 C68 120.2(5) . . ?
C69 C70 C71 120.1(5) . . ?
C66 C71 C70 120.3(5) . . ?
C73 C72 P5 119.1(4) . . ?
C72 C73 C74 113.5(5) . . ?
C75 C74 C73 114.0(6) . . ?
C75 C74A C73A 112.8(10) . . ?
C74A C75 C74 102.7(7) . . ?
C74A C75 P2 120.5(7) . 1_565 ?
C74 C75 P2 118.4(4) . 1_565 ?
C77 C76 C81 118.9(4) . . ?
C77 C76 P6 119.7(4) . . ?
C81 C76 P6 121.4(4) . . ?
C78 C77 C76 120.3(5) . . ?
C77 C78 C79 120.1(5) . . ?
C80 C79 C78 119.6(5) . . ?
C79 C80 C81 120.6(5) . . ?
C80 C81 C76 120.4(5) . . ?
C83 C82 C87 118.3(4) . . ?
C83 C82 P6 118.4(3) . . ?
C87 C82 P6 123.0(3) . . ?
C82 C83 C84 121.7(5) . . ?
C83 C84 C85 120.1(5) . . ?
C86 C85 C84 119.2(5) . . ?
C85 C86 C87 120.5(5) . . ?
C82 C87 C86 120.2(5) . . ?
C89 C88 P6 113.8(3) . . ?
C88 C89 C89 112.1(4) . 2_676 ?
N2 C90 Ag2 171.1(4) . . ?
C90 N2 C91 177.4(5) . . ?
N2 C91 C93 108.7(5) . . ?
N2 C91 C92 106.3(5) . . ?
C93 C91 C92 111.6(7) . . ?
N2 C91 C94 105.6(6) . . ?
C93 C91 C94 114.0(7) . . ?
C92 C91 C94 110.2(6) . . ?
F1 B1 F4 110.4(9) . . ?
F1 B1 F2 114.8(13) . . ?
F4 B1 F2 106.5(9) . . ?
F1 B1 F3 106.9(8) . . ?
F4 B1 F3 112.2(13) . . ?
F2 B1 F3 106.1(9) . . ?
F7 B2 F6 110.5(8) . . ?
F7 B2 F5 109.6(9) . . ?
F6 B2 F5 110.7(10) . . ?
F7 B2 F8 112.7(9) . . ?
F6 B2 F8 106.8(8) . . ?
F5 B2 F8 106.4(8) . . ?
N3 C95 C96 179.8(12) . . ?
C97 N4 C97A 52.1(12) . . ?
C97A C97 N4 63.6(18) . . ?
C97A C97 C98 112(3) . . ?
N4 C97 C98 174(3) . . ?
C97 C97A N4 64.3(18) . . ?
C97 C97A C98A 112(3) . . ?
N4 C97A C98A 175.4(19) . . ?
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 C1 2.243(5) . ?
Ag1 P3 2.4814(11) . ?
Ag1 P2 2.5000(11) . ?
Ag1 P1 2.5190(11) . ?
Ag2 C90 2.255(5) . ?
Ag2 P4 2.4670(11) . ?
Ag2 P5 2.5022(11) . ?
Ag2 P6 2.5141(12) . ?
P1 C12 1.810(4) . ?
P1 C6 1.837(4) . ?
P1 C18 1.829(4) . ?
P2 C26 1.810(4) . ?
P2 C20 1.824(5) . ?
P2 C75 1.850(4) 1_545 ?
P3 C32 1.820(4) . ?
P3 C38 1.817(5) . ?
P3 C44 1.823(4) . ?
P4 C48 1.817(5) . ?
P4 C47 1.821(4) . ?
P4 C54 1.835(5) . ?
P5 C66 1.821(5) . ?
P5 C60 1.823(4) . ?
P5 C72 1.824(4) . ?
P6 C76 1.817(4) . ?
P6 C82 1.823(4) . ?
P6 C88 1.836(4) . ?
C1 N1 1.144(6) . ?
N1 C2 1.469(6) . ?
C2 C5 1.484(8) . ?
C2 C4 1.511(9) . ?
C2 C3 1.523(9) . ?
C6 C7 1.383(6) . ?
C6 C11 1.387(6) . ?
C7 C8 1.393(6) . ?
C8 C9 1.391(8) . ?
C9 C10 1.365(8) . ?
C10 C11 1.387(6) . ?
C12 C17 1.394(6) . ?
C12 C13 1.393(6) . ?
C13 C14 1.372(6) . ?
C14 C15 1.375(8) . ?
C15 C16 1.376(8) . ?
C16 C17 1.377(7) . ?
C18 C19 1.527(5) . ?
C19 C19 1.534(8) 2_565 ?
C20 C25 1.377(7) . ?
C20 C21 1.399(6) . ?
C21 C22 1.366(7) . ?
C22 C23 1.357(8) . ?
C23 C24 1.374(8) . ?
C24 C25 1.392(8) . ?
C26 C27 1.401(7) . ?
C26 C31 1.401(6) . ?
C27 C28 1.372(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.365(8) . ?
C30 C31 1.393(7) . ?
C32 C37 1.378(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.385(6) . ?
C34 C35 1.366(8) . ?
C35 C36 1.375(8) . ?
C36 C37 1.384(7) . ?
C38 C43 1.374(7) . ?
C38 C39 1.383(6) . ?
C39 C40 1.372(7) . ?
C40 C41 1.372(8) . ?
C41 C42 1.348(8) . ?
C42 C43 1.389(7) . ?
C44 C45 1.522(6) . ?
C45 C46 1.522(6) . ?
C46 C47 1.532(6) . ?
C48 C53 1.377(6) . ?
C48 C49 1.388(6) . ?
C49 C50 1.361(7) . ?
C50 C51 1.383(7) . ?
C51 C52 1.359(7) . ?
C52 C53 1.380(7) . ?
C54 C55 1.385(7) . ?
C54 C59 1.385(6) . ?
C55 C56 1.384(7) . ?
C56 C57 1.368(8) . ?
C57 C58 1.379(8) . ?
C58 C59 1.380(7) . ?
C60 C61 1.379(7) . ?
C60 C65 1.393(6) . ?
C61 C62 1.390(7) . ?
C62 C63 1.389(7) . ?
C63 C64 1.356(8) . ?
C64 C65 1.400(7) . ?
C66 C71 1.367(7) . ?
C66 C67 1.402(6) . ?
C67 C68 1.361(7) . ?
C68 C69 1.371(8) . ?
C69 C70 1.360(7) . ?
C70 C71 1.394(7) . ?
C72 C73 1.433(7) . ?
C73 C74 1.537(8) . ?
C74 C75 1.440(8) . ?
C73A C74A 1.553(19) . ?
C74A C75 1.286(14) . ?
C75 P2 1.850(4) 1_565 ?
C76 C77 1.391(7) . ?
C76 C81 1.388(6) . ?
C77 C78 1.377(7) . ?
C78 C79 1.386(8) . ?
C79 C80 1.371(8) . ?
C80 C81 1.373(7) . ?
C82 C83 1.379(6) . ?
C82 C87 1.391(6) . ?
C83 C84 1.375(6) . ?
C84 C85 1.382(8) . ?
C85 C86 1.380(7) . ?
C86 C87 1.392(6) . ?
C88 C89 1.515(5) . ?
C89 C89 1.517(9) 2_676 ?
C90 N2 1.130(6) . ?
N2 C91 1.469(6) . ?
C91 C93 1.482(9) . ?
C91 C92 1.509(10) . ?
C91 C94 1.543(11) . ?
B1 F1 1.302(11) . ?
B1 F4 1.317(11) . ?
B1 F2 1.347(13) . ?
B1 F3 1.395(14) . ?
B2 F7 1.316(10) . ?
B2 F6 1.338(10) . ?
B2 F5 1.342(12) . ?
B2 F8 1.368(11) . ?
N3 C95 1.140(11) . ?
C95 C96 1.474(13) . ?
N4 C97 1.15(2) . ?
N4 C97A 1.14(2) . ?
C97 C97A 1.01(2) . ?
C97 C98 1.53(3) . ?
C97A C98A 1.55(3) . ?
