#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302025.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_4302025
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
_publ_section_title
;
Group 11 Metal Chemistry of a Tetradentate Ligand,
Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3768
_journal_page_last               3782
_journal_paper_doi               10.1021/ic900085e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C109 H101 Ag4 N14 O16 P4, 4(C F3 O3 S), 0.5(C H2 Cl2), 0.5(O2)'
_chemical_formula_sum            'C113.5 H102 Ag4 Cl F12 N14 O29 P4 S4'
_chemical_formula_weight         3073.19
_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                103.965(2)
_cell_angle_beta                 103.251(2)
_cell_angle_gamma                104.149(2)
_cell_formula_units_Z            1
_cell_length_a                   13.465(2)
_cell_length_b                   15.172(2)
_cell_length_c                   18.297(2)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.31
_cell_volume                     3348.3(8)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39668
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Shewldrick 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         11319
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1108P)²+7.7550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                8204
_reflns_number_total             11319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900085e_si_001_07.cif
_cod_data_source_block           msb363_0m
_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_cell_volume        3348.4(8)
_cod_original_formula_sum        'C113.50 H102 Ag4 Cl F12 N14 O29 P4 S4'
_cod_database_code               4302025
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 0.54275(5) 0.79473(4) 0.34287(4) 0.03626(19) Uani 1 1 d . . .
Ag2 Ag 0.18015(5) 0.90998(4) 0.16701(3) 0.03466(18) Uani 1 1 d . . .
P1 P 0.42611(16) 0.86676(13) 0.28358(12) 0.0304(4) Uani 1 1 d . A .
P2 P 0.25572(16) 0.95553(14) 0.30781(11) 0.0314(4) Uani 1 1 d . A .
O1 O 0.3274(4) 0.7966(3) 0.2066(3) 0.0318(12) Uani 1 1 d . . .
O2 O 0.3508(5) 0.6735(4) 0.0885(3) 0.0393(13) Uani 1 1 d . . .
O3 O 0.4723(4) 0.9511(4) 0.2491(3) 0.0369(13) Uani 1 1 d . . .
O4 O 0.6144(10) 1.1190(6) 0.3089(7) 0.128(5) Uani 1 1 d . . .
O5 O 0.1857(5) 0.9275(5) 0.3636(4) 0.0554(17) Uani 1 1 d . . .
O6 O 0.1643(6) 0.7696(6) 0.4062(5) 0.073(2) Uani 1 1 d . . .
O7 O 0.3036(5) 1.0688(4) 0.3551(3) 0.0422(14) Uani 1 1 d D . .
N1 N 0.5148(6) 0.6820(5) 0.4077(5) 0.0457(18) Uani 1 1 d . . .
N2 N 0.7191(5) 0.8773(5) 0.4145(4) 0.0395(16) Uani 1 1 d . . .
N3 N 0.5822(7) 0.6803(6) 0.2468(5) 0.060(2) Uani 1 1 d . . .
N4 N 0.3636(5) 0.9221(4) 0.3411(3) 0.0316(14) Uani 1 1 d . . .
N5 N 0.2912(6) 0.9373(5) 0.0866(4) 0.0382(16) Uani 1 1 d . . .
N6 N 0.0784(5) 0.7525(5) 0.0903(4) 0.0389(16) Uani 1 1 d . . .
N7 N 0.0695(6) 0.9982(5) 0.1187(5) 0.0483(19) Uani 1 1 d . . .
C1 C 0.2906(6) 0.6987(5) 0.1993(4) 0.0297(16) Uani 1 1 d . . .
C2 C 0.2437(7) 0.6694(6) 0.2515(5) 0.043(2) Uani 1 1 d . . .
H2 H 0.2389 0.7147 0.2955 0.052 Uiso 1 1 calc R . .
C3 C 0.2022(8) 0.5701(6) 0.2389(6) 0.049(2) Uani 1 1 d . . .
H3 H 0.1681 0.5477 0.2740 0.059 Uiso 1 1 calc R . .
C4 C 0.2116(7) 0.5061(6) 0.1754(5) 0.044(2) Uani 1 1 d . . .
H4 H 0.1835 0.4394 0.1669 0.053 Uiso 1 1 calc R . .
C5 C 0.2609(7) 0.5367(6) 0.1239(5) 0.0380(19) Uani 1 1 d . . .
H5 H 0.2673 0.4915 0.0807 0.046 Uiso 1 1 calc R . .
C6 C 0.3015(6) 0.6343(5) 0.1354(4) 0.0320(17) Uani 1 1 d . . .
C7 C 0.3576(9) 0.6084(6) 0.0198(5) 0.051(2) Uani 1 1 d . . .
H7A H 0.3969 0.5664 0.0361 0.077 Uiso 1 1 calc R . .
H7B H 0.3957 0.6449 -0.0087 0.077 Uiso 1 1 calc R . .
H7C H 0.2850 0.5697 -0.0150 0.077 Uiso 1 1 calc R . .
C8 C 0.5664(8) 0.9602(6) 0.2301(6) 0.047(2) Uani 1 1 d . . .
C9 C 0.5859(9) 0.8870(9) 0.1818(6) 0.061(3) Uani 1 1 d . . .
H9 H 0.5324 0.8258 0.1610 0.073 Uiso 1 1 calc R . .
C10 C 0.6804(14) 0.8983(13) 0.1621(9) 0.098(5) Uani 1 1 d . . .
H10 H 0.6926 0.8460 0.1289 0.118 Uiso 1 1 calc R . .
C11 C 0.7573(19) 0.9891(18) 0.1925(16) 0.170(11) Uani 1 1 d . . .
H11 H 0.8231 0.9994 0.1802 0.204 Uiso 1 1 calc R . .
C12 C 0.7374(15) 1.0645(15) 0.2410(14) 0.159(10) Uani 1 1 d . . .
H12 H 0.7901 1.1261 0.2611 0.191 Uiso 1 1 calc R . .
C13 C 0.6423(11) 1.0517(9) 0.2605(9) 0.096(5) Uani 1 1 d . . .
C14 C 0.700(3) 1.2108(14) 0.350(2) 0.41(4) Uani 1 1 d . . .
H14A H 0.7502 1.2054 0.3956 0.614 Uiso 1 1 calc R . .
H14B H 0.6691 1.2608 0.3677 0.614 Uiso 1 1 calc R . .
H14C H 0.7396 1.2277 0.3135 0.614 Uiso 1 1 calc R . .
C15 C 0.5614(9) 0.7017(6) 0.4836(6) 0.059(3) Uani 1 1 d . . .
H15 H 0.5999 0.7667 0.5138 0.071 Uiso 1 1 calc R . .
C16 C 0.5581(10) 0.6341(7) 0.5222(6) 0.064(3) Uani 1 1 d . . .
H16 H 0.5943 0.6529 0.5773 0.077 Uiso 1 1 calc R . .
C17 C 0.5015(8) 0.5380(6) 0.4802(6) 0.049(2) Uani 1 1 d . . .
C18 C 0.4530(10) 0.5180(7) 0.4003(7) 0.084(4) Uani 1 1 d . . .
H18 H 0.4128 0.4540 0.3681 0.101 Uiso 1 1 calc R . .
C19 C 0.4635(10) 0.5914(7) 0.3674(7) 0.076(4) Uani 1 1 d . . .
H19 H 0.4314 0.5752 0.3120 0.092 Uiso 1 1 calc R . .
C20 C 0.7893(8) 0.8336(8) 0.4334(7) 0.069(3) Uani 1 1 d . . .
H20 H 0.7628 0.7663 0.4225 0.083 Uiso 1 1 calc R . .
C21 C 0.8976(8) 0.8776(8) 0.4677(8) 0.069(3) Uani 1 1 d . . .
H21 H 0.9428 0.8412 0.4816 0.083 Uiso 1 1 calc R . .
C22 C 0.9414(6) 0.9746(6) 0.4820(5) 0.0360(19) Uani 1 1 d . . .
C23 C 0.8669(9) 1.0196(8) 0.4642(9) 0.076(4) Uani 1 1 d . . .
H23 H 0.8910 1.0871 0.4752 0.092 Uiso 1 1 calc R . .
C24 C 0.7602(8) 0.9718(7) 0.4314(8) 0.067(3) Uani 1 1 d . . .
H24 H 0.7126 1.0071 0.4200 0.081 Uiso 1 1 calc R . .
C25 C 0.0841(8) 0.8569(8) 0.3331(6) 0.054(3) Uani 1 1 d . . .
C26 C -0.0023(8) 0.8711(8) 0.2883(6) 0.060(3) Uani 1 1 d . . .
H26 H 0.0048 0.9290 0.2756 0.072 Uiso 1 1 calc R . .
C27 C -0.1034(9) 0.7979(12) 0.2606(8) 0.087(4) Uani 1 1 d . . .
H27 H -0.1651 0.8041 0.2273 0.105 Uiso 1 1 calc R . .
C28 C -0.1087(10) 0.7169(10) 0.2841(8) 0.085(4) Uani 1 1 d . . .
H28 H -0.1769 0.6690 0.2674 0.102 Uiso 1 1 calc R . .
C29 C -0.0249(10) 0.7008(10) 0.3285(8) 0.079(4) Uani 1 1 d . . .
H29 H -0.0333 0.6421 0.3399 0.095 Uiso 1 1 calc R . .
C30 C 0.0727(8) 0.7709(8) 0.3569(6) 0.057(3) Uani 1 1 d . . .
C31 C 0.1556(13) 0.6872(12) 0.4317(10) 0.109(5) Uani 1 1 d . . .
H31A H 0.1182 0.6911 0.4719 0.164 Uiso 1 1 calc R . .
H31B H 0.2277 0.6845 0.4544 0.164 Uiso 1 1 calc R . .
H31C H 0.1149 0.6295 0.3865 0.164 Uiso 1 1 calc R . .
C32 C 0.2926(11) 1.1342(10) 0.3183(10) 0.034(2) Uani 0.50 1 d PGDU A 1
C33 C 0.3701(10) 1.1712(10) 0.2854(10) 0.045(4) Uani 0.50 1 d PGU A 1
H33 H 0.4299 1.1482 0.2867 0.053 Uiso 0.50 1 calc PR A 1
C34 C 0.3601(11) 1.2417(10) 0.2505(9) 0.069(4) Uani 0.50 1 d PGU A 1
H34 H 0.4131 1.2670 0.2280 0.083 Uiso 0.50 1 calc PR A 1
C35 C 0.2727(12) 1.2753(9) 0.2486(9) 0.057(4) Uani 0.50 1 d PGU A 1
H35 H 0.2658 1.3236 0.2247 0.068 Uiso 0.50 1 calc PR A 1
C36 C 0.1951(10) 1.2384(10) 0.2815(9) 0.056(4) Uani 0.50 1 d PGU A 1
H36 H 0.1354 1.2614 0.2802 0.068 Uiso 0.50 1 calc PR A 1
C37 C 0.2051(10) 1.1678(10) 0.3164(9) 0.050(3) Uani 0.50 1 d PGDU A 1
O8 O 0.1294(12) 1.1231(12) 0.3456(10) 0.074(3) Uani 0.50 1 d PD A 1
C38 C 0.029(2) 1.144(3) 0.3382(15) 0.108(12) Uani 0.50 1 d P A 1
H38A H -0.0141 1.1059 0.3634 0.162 Uiso 0.50 1 calc PR A 1
H38B H -0.0108 1.1266 0.2821 0.162 Uiso 0.50 1 calc PR A 1
H38C H 0.0435 1.2119 0.3642 0.162 Uiso 0.50 1 calc PR A 1
C32A C 0.2671(11) 1.1311(10) 0.3198(10) 0.034(2) Uani 0.50 1 d PGDU A 2
C33A C 0.1755(10) 1.1529(10) 0.3294(9) 0.045(4) Uani 0.50 1 d PGU A 2
H33A H 0.1330 1.1199 0.3553 0.053 Uiso 0.50 1 calc PR A 2
C34A C 0.1461(10) 1.2230(10) 0.3011(9) 0.069(4) Uani 0.50 1 d PGU A 2
H34A H 0.0835 1.2379 0.3077 0.083 Uiso 0.50 1 calc PR A 2
C35A C 0.2084(12) 1.2713(9) 0.2633(9) 0.057(4) Uani 0.50 1 d PGU A 2
H35A H 0.1883 1.3193 0.2439 0.068 Uiso 0.50 1 calc PR A 2
C36A C 0.3000(11) 1.2496(9) 0.2536(8) 0.056(4) Uani 0.50 1 d PGU A 2
H36A H 0.3425 1.2826 0.2277 0.068 Uiso 0.50 1 calc PR A 2
C37A C 0.3294(9) 1.1795(10) 0.2819(9) 0.050(3) Uani 0.50 1 d PGDU A 2
O8A O 0.4176(12) 1.1631(12) 0.2765(10) 0.074(3) Uani 0.50 1 d PD A 2
C39 C 0.3375(8) 0.8756(6) 0.0576(5) 0.043(2) Uani 1 1 d . . .
H39 H 0.3139 0.8127 0.0608 0.052 Uiso 1 1 calc R . .
C40 C 0.4185(7) 0.8958(6) 0.0227(5) 0.041(2) Uani 1 1 d . . .
H40 H 0.4479 0.8475 0.0031 0.049 Uiso 1 1 calc R . .
C41 C 0.4565(7) 0.9876(6) 0.0167(5) 0.041(2) Uani 1 1 d . . .
C42 C 0.4074(9) 1.0516(7) 0.0481(8) 0.068(3) Uani 1 1 d . . .
H42 H 0.4296 1.1155 0.0467 0.082 Uiso 1 1 calc R . .
C43 C 0.3278(9) 1.0252(7) 0.0811(7) 0.060(3) Uani 1 1 d . . .
H43 H 0.2967 1.0719 0.1012 0.072 Uiso 1 1 calc R . .
C44 C 0.0337(7) 0.6905(6) 0.1245(5) 0.045(2) Uani 1 1 d . . .
H44 H 0.0240 0.7158 0.1742 0.053 Uiso 1 1 calc R . .
C45 C 0.0012(7) 0.5922(6) 0.0912(5) 0.044(2) Uani 1 1 d . . .
H45 H -0.0307 0.5520 0.1177 0.053 Uiso 1 1 calc R . .
C46 C 0.0152(6) 0.5518(5) 0.0189(5) 0.0334(19) Uani 1 1 d . . .
C47 C 0.0556(7) 0.6169(6) -0.0192(5) 0.043(2) Uani 1 1 d . . .
H47 H 0.0615 0.5936 -0.0706 0.051 Uiso 1 1 calc R . .
C48 C 0.0862(7) 0.7136(6) 0.0182(5) 0.042(2) Uani 1 1 d . . .
H48 H 0.1146 0.7557 -0.0083 0.050 Uiso 1 1 calc R . .
C49 C 0.5935(7) 0.6229(8) 0.2010(6) 0.052(2) Uani 1 1 d . . .
C50 C 0.6087(10) 0.5440(9) 0.1420(7) 0.080(4) Uani 1 1 d . . .
H50A H 0.6693 0.5257 0.1676 0.120 Uiso 1 1 calc R . .
H50B H 0.6236 0.5660 0.0983 0.120 Uiso 1 1 calc R . .
H50C H 0.5431 0.4885 0.1215 0.120 Uiso 1 1 calc R . .
C51 C 0.0242(7) 1.0486(7) 0.1066(5) 0.044(2) Uani 1 1 d . . .
C52 C -0.0346(9) 1.1157(9) 0.0876(7) 0.069(3) Uani 1 1 d . . .
H52A H -0.0186 1.1337 0.0426 0.104 Uiso 1 1 calc R . .
H52B H -0.0117 1.1732 0.1336 0.104 Uiso 1 1 calc R . .
H52C H -0.1121 1.0842 0.0741 0.104 Uiso 1 1 calc R . .
C53 C 0.4190(6) 0.9131(5) 0.4759(5) 0.0341(18) Uani 1 1 d . . .
H53 H 0.3635 0.8534 0.4589 0.041 Uiso 1 1 calc R A .
C54 C 0.4315(6) 0.9639(5) 0.4240(4) 0.0258(15) Uani 1 1 d . A .
C55 C 0.5130(6) 1.0510(5) 0.4471(4) 0.0326(17) Uani 1 1 d . . .
H55 H 0.5217 1.0853 0.4107 0.039 Uiso 1 1 calc R A .
S1 S 0.3634(3) 0.3180(2) 0.0441(2) 0.0683(8) Uani 1 1 d . . .
O9 O 0.3849(8) 0.3616(9) 0.1290(7) 0.119(4) Uani 1 1 d . . .
O10 O 0.3607(8) 0.3873(6) 0.0056(7) 0.097(3) Uani 1 1 d . . .
O11 O 0.4144(7) 0.2541(6) 0.0185(9) 0.128(5) Uani 1 1 d . . .
F1 F 0.2072(6) 0.1729(5) 0.0409(6) 0.111(3) Uani 1 1 d . . .
F2 F 0.1797(7) 0.2100(7) -0.0617(5) 0.110(3) Uani 1 1 d . . .
F3 F 0.1620(5) 0.2964(5) 0.0391(4) 0.079(2) Uani 1 1 d . . .
C56 C 0.2234(9) 0.2472(7) 0.0149(7) 0.055(3) Uani 1 1 d . . .
S2 S 0.9381(3) 0.3684(3) 0.2604(4) 0.1138(16) Uani 1 1 d . . .
O12 O 0.9140(9) 0.2951(9) 0.2923(11) 0.183(8) Uani 1 1 d . . .
O13 O 0.9980(9) 0.3538(10) 0.2057(9) 0.143(5) Uani 1 1 d . . .
O14 O 0.989(2) 0.4665(11) 0.3232(12) 0.234(10) Uani 1 1 d . . .
F4 F 0.8474(10) 0.4576(8) 0.1825(6) 0.144(4) Uani 1 1 d . . .
F5 F 0.7551(14) 0.388(2) 0.2483(13) 0.335(16) Uani 1 1 d . . .
F6 F 0.7690(10) 0.3024(12) 0.1439(12) 0.234(9) Uani 1 1 d . . .
C57 C 0.835(2) 0.3865(19) 0.2151(15) 0.165(12) Uani 1 1 d . . .
C58 C 0.143(5) 0.456(6) 0.507(3) 0.13(3) Uani 0.25 1 d P . .
H58A H 0.1016 0.4848 0.5378 0.152 Uiso 0.25 1 calc PR . .
H58B H 0.1044 0.4415 0.4505 0.152 Uiso 0.25 1 calc PR . .
Cl1 Cl 0.1369(12) 0.3603(9) 0.5204(9) 0.085(4) Uani 0.25 1 d P . .
Cl2 Cl 0.2643(12) 0.5433(9) 0.5276(10) 0.092(5) Uani 0.25 1 d P . .
O15 O 0.2853(17) 0.4494(16) 0.6313(12) 0.109(6) Uani 0.50 1 d PU . .
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'
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'
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'
S S 0.1246 0.1234 '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'
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
N2 Ag1 N1 97.9(2) . . ?
N2 Ag1 P1 122.63(18) . . ?
N1 Ag1 P1 131.02(19) . . ?
N2 Ag1 N3 95.1(3) . . ?
N1 Ag1 N3 87.7(3) . . ?
P1 Ag1 N3 112.2(2) . . ?
N6 Ag2 N5 96.8(2) . . ?
N6 Ag2 N7 101.9(2) . . ?
N5 Ag2 N7 93.5(2) . . ?
N6 Ag2 P2 122.16(17) . . ?
N5 Ag2 P2 120.74(17) . . ?
N7 Ag2 P2 116.35(19) . . ?
O3 P1 O1 99.8(3) . . ?
O3 P1 N4 99.5(3) . . ?
O1 P1 N4 102.7(3) . . ?
O3 P1 Ag1 119.5(2) . . ?
O1 P1 Ag1 115.97(19) . . ?
N4 P1 Ag1 116.4(2) . . ?
O5 P2 O7 96.4(3) . . ?
O5 P2 N4 101.0(3) . . ?
O7 P2 N4 99.8(3) . . ?
O5 P2 Ag2 122.4(2) . . ?
O7 P2 Ag2 116.8(2) . . ?
N4 P2 Ag2 116.3(2) . . ?
C1 O1 P1 118.3(4) . . ?
C6 O2 C7 117.0(6) . . ?
C8 O3 P1 120.7(5) . . ?
C13 O4 C14 114.6(14) . . ?
C25 O5 P2 122.0(6) . . ?
C30 O6 C31 115.9(10) . . ?
C32 O7 P2 121.5(8) . . ?
C32A O7 P2 118.5(8) . . ?
C15 N1 C19 116.4(8) . . ?
C15 N1 Ag1 122.5(6) . . ?
C19 N1 Ag1 120.4(7) . . ?
C20 N2 C24 115.1(8) . . ?
C20 N2 Ag1 122.1(6) . . ?
C24 N2 Ag1 122.3(6) . . ?
C49 N3 Ag1 175.2(9) . . ?
C54 N4 P2 121.1(5) . . ?
C54 N4 P1 111.5(5) . . ?
P2 N4 P1 125.1(4) . . ?
C39 N5 C43 115.3(8) . . ?
C39 N5 Ag2 123.4(5) . . ?
C43 N5 Ag2 120.0(6) . . ?
C48 N6 C44 116.3(7) . . ?
C48 N6 Ag2 121.4(6) . . ?
C44 N6 Ag2 119.9(5) . . ?
C51 N7 Ag2 170.1(7) . . ?
C2 C1 C6 122.2(7) . . ?
C2 C1 O1 120.7(7) . . ?
C6 C1 O1 117.1(7) . . ?
C1 C2 C3 118.6(8) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.4(8) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O2 C6 C5 125.4(7) . . ?
O2 C6 C1 115.9(6) . . ?
C5 C6 C1 118.7(7) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O3 123.6(9) . . ?
C9 C8 C13 120.2(10) . . ?
O3 C8 C13 116.2(9) . . ?
C8 C9 C10 122.6(13) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 117.8(15) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 120.0(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.4(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O4 C13 C12 127.1(13) . . ?
O4 C13 C8 114.9(10) . . ?
C12 C13 C8 118.0(14) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 124.1(9) . . ?
N1 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C17 119.8(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 115.6(9) . . ?
C18 C17 C17 122.9(10) . 2_666 ?
C16 C17 C17 121.4(11) . 2_666 ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N1 C19 C18 124.3(10) . . ?
N1 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N2 C20 C21 125.0(10) . . ?
N2 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C20 C21 C22 120.2(9) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 114.0(8) . . ?
C23 C22 C22 123.6(10) . 2_776 ?
C21 C22 C22 122.3(10) . 2_776 ?
C24 C23 C22 122.6(9) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N2 C24 C23 122.9(9) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 O5 121.5(10) . . ?
C26 C25 C30 121.0(9) . . ?
O5 C25 C30 117.4(9) . . ?
C25 C26 C27 118.8(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 117.4(11) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C29 C28 C27 125.1(11) . . ?
C29 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
C28 C29 C30 118.4(12) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
O6 C30 C29 126.6(11) . . ?
O6 C30 C25 114.4(9) . . ?
C29 C30 C25 119.1(10) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 120.6(9) . . ?
O7 C32 C37 119.4(9) . . ?
C33 C32 C37 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O8 C37 C36 123.9(10) . . ?
O8 C37 C32 115.9(10) . . ?
C36 C37 C32 120.0 . . ?
C37 O8 C38 121.1(19) . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C32A C33A 120.4(9) . . ?
O7 C32A C37A 119.2(9) . . ?
C33A C32A C37A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
O8A C37A C36A 119.7(11) . . ?
O8A C37A C32A 120.2(11) . . ?
C36A C37A C32A 120.0 . . ?
N5 C39 C40 125.0(8) . . ?
N5 C39 H39 117.5 . . ?
C40 C39 H39 117.5 . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 114.3(8) . . ?
C42 C41 C41 124.2(9) . 2_675 ?
C40 C41 C41 121.4(10) . 2_675 ?
C43 C42 C41 121.8(8) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
N5 C43 C42 123.8(9) . . ?
N5 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
N6 C44 C45 123.6(8) . . ?
N6 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C44 C45 C46 120.3(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 116.0(7) . . ?
C45 C46 C46 123.1(9) . 2_565 ?
C47 C46 C46 120.8(10) . 2_565 ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N6 C48 C47 123.8(8) . . ?
N6 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
N3 C49 C50 177.7(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 C52 177.6(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 120.0(7) . 2_676 ?
C54 C53 H53 120.0 . . ?
C55 C53 H53 120.0 2_676 . ?
C53 C54 C55 121.1(7) . . ?
C53 C54 N4 119.4(6) . . ?
C55 C54 N4 119.3(6) . . ?
C53 C55 C54 118.9(7) 2_676 . ?
C53 C55 H55 120.6 2_676 . ?
C54 C55 H55 120.6 . . ?
O11 S1 O10 115.9(7) . . ?
O11 S1 O9 119.4(8) . . ?
O10 S1 O9 109.9(7) . . ?
O11 S1 C56 104.8(5) . . ?
O10 S1 C56 102.9(6) . . ?
O9 S1 C56 101.1(5) . . ?
F2 C56 F1 104.0(10) . . ?
F2 C56 F3 105.3(9) . . ?
F1 C56 F3 106.5(9) . . ?
F2 C56 S1 113.3(8) . . ?
F1 C56 S1 113.5(8) . . ?
F3 C56 S1 113.4(7) . . ?
O12 S2 O13 114.4(10) . . ?
O12 S2 O14 112.7(11) . . ?
O13 S2 O14 111.9(10) . . ?
O12 S2 C57 112.7(9) . . ?
O13 S2 C57 106.0(9) . . ?
O14 S2 C57 97.8(14) . . ?
F4 C57 F5 107.5(15) . . ?
F4 C57 F6 100.8(17) . . ?
F5 C57 F6 95(2) . . ?
F4 C57 S2 119.0(19) . . ?
F5 C57 S2 119.0(13) . . ?
F6 C57 S2 111.2(15) . . ?
Cl1 C58 Cl2 123(4) . . ?
Cl1 C58 H58A 106.7 . . ?
Cl2 C58 H58A 106.7 . . ?
Cl1 C58 H58B 106.7 . . ?
Cl2 C58 H58B 106.7 . . ?
H58A C58 H58B 106.6 . . ?
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 N2 2.292(7) . ?
Ag1 N1 2.311(7) . ?
Ag1 P1 2.338(2) . ?
Ag1 N3 2.407(8) . ?
Ag2 N6 2.336(7) . ?
Ag2 N5 2.361(7) . ?
Ag2 N7 2.394(7) . ?
Ag2 P2 2.397(2) . ?
P1 O3 1.613(6) . ?
P1 O1 1.615(5) . ?
P1 N4 1.687(7) . ?
P2 O5 1.602(7) . ?
P2 O7 1.614(6) . ?
P2 N4 1.686(6) . ?
O1 C1 1.408(9) . ?
O2 C6 1.359(9) . ?
O2 C7 1.436(10) . ?
O3 C8 1.373(11) . ?
O4 C13 1.368(16) . ?
O4 C14 1.47(2) . ?
O5 C25 1.406(11) . ?
O6 C30 1.359(13) . ?
O6 C31 1.425(15) . ?
O7 C32 1.344(9) . ?
O7 C32A 1.389(9) . ?
N1 C15 1.311(12) . ?
N1 C19 1.313(12) . ?
N2 C20 1.311(11) . ?
N2 C24 1.332(12) . ?
N3 C49 1.120(12) . ?
N4 C54 1.467(9) . ?
N5 C39 1.320(10) . ?
N5 C43 1.342(11) . ?
N6 C48 1.348(11) . ?
N6 C44 1.349(11) . ?
N7 C51 1.120(11) . ?
C1 C2 1.362(12) . ?
C1 C6 1.393(11) . ?
C2 C3 1.412(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(11) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.363(14) . ?
C8 C13 1.398(14) . ?
C9 C10 1.384(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.376(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(15) . ?
C17 C17 1.500(17) 2_666 ?
C18 C19 1.382(14) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.367(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(13) . ?
C22 C22 1.484(16) 2_776 ?
C23 C24 1.355(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.357(14) . ?
C25 C30 1.455(15) . ?
C26 C27 1.421(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.342(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(15) . ?
C29 H29 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 O8 1.369(17) . ?
O8 C38 1.44(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A O8A 1.292(15) . ?
C39 C40 1.392(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(13) . ?
C41 C41 1.453(18) 2_675 ?
C42 C43 1.370(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.380(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(11) . ?
C46 C46 1.466(15) 2_565 ?
C47 C48 1.372(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.496(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.490(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.374(10) . ?
C53 C55 1.384(11) 2_676 ?
C53 H53 0.9500 . ?
C54 C55 1.392(10) . ?
C55 C53 1.384(11) 2_676 ?
C55 H55 0.9500 . ?
S1 O11 1.372(9) . ?
S1 O10 1.402(9) . ?
S1 O9 1.463(12) . ?
S1 C56 1.808(11) . ?
F1 C56 1.314(12) . ?
F2 C56 1.308(13) . ?
F3 C56 1.321(11) . ?
S2 O12 1.380(10) . ?
S2 O13 1.432(12) . ?
S2 O14 1.523(17) . ?
S2 C57 1.56(2) . ?
F4 C57 1.347(17) . ?
F5 C57 1.36(2) . ?
F6 C57 1.49(3) . ?
C58 Cl1 1.51(8) . ?
C58 Cl2 1.73(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
