#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314470.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_4314470
loop_
_publ_author_name
'Daniel L. Reger'
'Elizabeth A. Foley'
'Mark D. Smith'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Structural Impact of Multitopic Third-Generation Bis(1-pyrazolyl)methane
 Ligands: Double, Mononuclear Metallacyclic Silver(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              234
_journal_page_last               242
_journal_paper_doi               10.1021/ic901899r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C42 H46 Ag2 N16 O4, C2 H3 N, 0.5(C4 H10 O), 2(C F3 O3 S)'
_chemical_formula_sum            'C48 H54 Ag2 F6 N17 O10.5 S2'
_chemical_formula_weight         1430.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5968(11)
_cell_length_b                   38.086(4)
_cell_length_c                   13.9258(14)
_cell_measurement_reflns_used    7161
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.731
_cell_measurement_theta_min      2.192
_cell_volume                     6019.8(10)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64337
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0606
_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)+(0.0712P)²+20.4184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                8310
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901899r_si_001_5.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6019.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48 H54 Ag2 F6 N17 O10.50 S2'
_cod_database_code               4314470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.57255(4) 0.569438(12) 0.84286(4) 0.03812(15) Uani 1 1 d . . .
Ag2 Ag 0.21660(4) 0.717960(14) 0.47075(4) 0.04495(16) Uani 1 1 d . . .
C1 C 0.4408(5) 0.51004(14) 0.6651(4) 0.0280(12) Uani 1 1 d . . .
H1 H 0.4000 0.4912 0.6208 0.034 Uiso 1 1 calc R . .
C2 C 0.7510(5) 0.64022(15) 0.9327(4) 0.0329(13) Uani 1 1 d . . .
H2 H 0.8106 0.6586 0.9591 0.039 Uiso 1 1 calc R . .
C3 C -0.0026(5) 0.65789(14) 0.4942(4) 0.0267(12) Uani 1 1 d . . .
H3 H -0.0710 0.6416 0.4905 0.032 Uiso 1 1 calc R . .
C4 C 0.4929(5) 0.75563(14) 0.4966(4) 0.0250(11) Uani 1 1 d . . .
H4 H 0.5672 0.7696 0.5043 0.030 Uiso 1 1 calc R . .
C11 C 0.6014(6) 0.46504(18) 0.6977(7) 0.062(2) Uani 1 1 d . . .
H11 H 0.5617 0.4458 0.6618 0.075 Uiso 1 1 calc R . .
C12 C 0.7150(7) 0.4659(2) 0.7493(8) 0.081(3) Uani 1 1 d . . .
H12 H 0.7700 0.4471 0.7577 0.097 Uiso 1 1 calc R . .
C13 C 0.7339(7) 0.49883(19) 0.7861(7) 0.067(2) Uani 1 1 d . . .
H13 H 0.8064 0.5067 0.8248 0.080 Uiso 1 1 calc R . .
C21 C 0.2676(5) 0.50149(15) 0.7448(4) 0.0319(13) Uani 1 1 d . . .
H21 H 0.2315 0.4825 0.7058 0.038 Uiso 1 1 calc R . .
C22 C 0.2254(6) 0.51799(17) 0.8166(5) 0.0436(16) Uani 1 1 d . . .
H22 H 0.1545 0.5130 0.8380 0.052 Uiso 1 1 calc R . .
C23 C 0.3087(6) 0.54406(18) 0.8524(5) 0.0427(16) Uani 1 1 d . . .
H23 H 0.3032 0.5599 0.9040 0.051 Uiso 1 1 calc R . .
C31 C 0.8420(6) 0.60892(16) 1.0894(4) 0.0384(15) Uani 1 1 d . . .
H31 H 0.9056 0.6245 1.1129 0.046 Uiso 1 1 calc R . .
C32 C 0.8158(6) 0.57860(16) 1.1342(4) 0.0429(16) Uani 1 1 d . . .
H32 H 0.8567 0.5688 1.1943 0.052 Uiso 1 1 calc R . .
C33 C 0.7159(6) 0.56550(17) 1.0714(5) 0.0403(15) Uani 1 1 d . . .
H33 H 0.6769 0.5445 1.0830 0.048 Uiso 1 1 calc R . .
C41 C 0.8814(5) 0.62980(17) 0.8111(5) 0.0401(15) Uani 1 1 d . . .
H41 H 0.9495 0.6423 0.8429 0.048 Uiso 1 1 calc R . .
C42 C 0.8690(6) 0.61171(18) 0.7258(5) 0.0439(16) Uani 1 1 d . . .
H42 H 0.9258 0.6089 0.6860 0.053 Uiso 1 1 calc R . .
C43 C 0.7550(6) 0.59818(16) 0.7092(4) 0.0366(14) Uani 1 1 d . . .
H43 H 0.7211 0.5843 0.6539 0.044 Uiso 1 1 calc R . .
C51 C -0.1617(5) 0.70321(16) 0.4576(4) 0.0336(13) Uani 1 1 d . . .
H51 H -0.2276 0.6881 0.4390 0.040 Uiso 1 1 calc R . .
C52 C -0.1642(6) 0.73903(17) 0.4620(5) 0.0424(16) Uani 1 1 d . . .
H52 H -0.2314 0.7538 0.4471 0.051 Uiso 1 1 calc R . .
C53 C -0.0480(6) 0.74919(16) 0.4925(5) 0.0408(15) Uani 1 1 d . . .
H53 H -0.0227 0.7729 0.5020 0.049 Uiso 1 1 calc R . .
C61 C 0.0243(5) 0.62326(16) 0.3463(5) 0.0378(14) Uani 1 1 d . . .
H61 H -0.0409 0.6078 0.3410 0.045 Uiso 1 1 calc R . .
C62 C 0.1040(6) 0.62398(17) 0.2875(5) 0.0421(15) Uani 1 1 d . . .
H62 H 0.1047 0.6095 0.2320 0.051 Uiso 1 1 calc R . .
C63 C 0.1848(6) 0.65027(17) 0.3248(5) 0.0404(15) Uani 1 1 d . . .
H63 H 0.2515 0.6565 0.2986 0.049 Uiso 1 1 calc R . .
C71 C 0.4647(5) 0.77826(15) 0.3238(4) 0.0326(13) Uani 1 1 d . . .
H71 H 0.5355 0.7914 0.3297 0.039 Uiso 1 1 calc R . .
C72 C 0.3832(6) 0.77229(16) 0.2406(4) 0.0394(15) Uani 1 1 d . . .
H72 H 0.3845 0.7807 0.1766 0.047 Uiso 1 1 calc R . .
C73 C 0.2981(6) 0.75148(16) 0.2678(4) 0.0375(14) Uani 1 1 d . . .
H73 H 0.2296 0.7432 0.2240 0.045 Uiso 1 1 calc R . .
C81 C 0.4641(6) 0.79322(16) 0.6376(4) 0.0400(15) Uani 1 1 d . . .
H81 H 0.5287 0.8088 0.6400 0.048 Uiso 1 1 calc R . .
C82 C 0.3888(7) 0.79301(18) 0.7002(5) 0.0516(19) Uani 1 1 d . . .
H82 H 0.3891 0.8082 0.7544 0.062 Uiso 1 1 calc R . .
C83 C 0.3106(7) 0.7656(2) 0.6675(5) 0.0504(18) Uani 1 1 d . . .
H83 H 0.2468 0.7592 0.6971 0.061 Uiso 1 1 calc R . .
C91 C 0.3674(5) 0.61509(14) 0.5904(4) 0.0260(12) Uani 1 1 d . . .
C92 C 0.3128(5) 0.62370(14) 0.6678(4) 0.0272(12) Uani 1 1 d . . .
C93 C 0.3629(5) 0.64971(14) 0.7330(4) 0.0281(12) Uani 1 1 d . . .
H93 H 0.3260 0.6556 0.7858 0.034 Uiso 1 1 calc R . .
C94 C 0.4642(5) 0.66749(14) 0.7245(4) 0.0291(12) Uani 1 1 d . . .
C95 C 0.5184(5) 0.65902(13) 0.6457(4) 0.0251(11) Uani 1 1 d . . .
C96 C 0.4686(5) 0.63306(14) 0.5808(4) 0.0274(12) Uani 1 1 d . . .
H96 H 0.5049 0.6273 0.5276 0.033 Uiso 1 1 calc R . .
C97 C 0.3205(5) 0.58624(14) 0.5173(4) 0.0299(12) Uani 1 1 d . . .
H97A H 0.2367 0.5910 0.4882 0.036 Uiso 1 1 calc R . .
H97B H 0.3649 0.5865 0.4637 0.036 Uiso 1 1 calc R . .
C98 C 0.4477(5) 0.54227(14) 0.6026(4) 0.0289(12) Uani 1 1 d . . .
H98A H 0.4894 0.5615 0.6433 0.035 Uiso 1 1 calc R . .
H98B H 0.4905 0.5368 0.5498 0.035 Uiso 1 1 calc R . .
C99 C 0.5155(6) 0.69519(14) 0.7986(4) 0.0355(14) Uani 1 1 d . . .
H99A H 0.5207 0.7177 0.7640 0.043 Uiso 1 1 calc R . .
H99B H 0.4619 0.6987 0.8447 0.043 Uiso 1 1 calc R . .
C100 C 0.6304(6) 0.65698(15) 0.9170(4) 0.0345(14) Uani 1 1 d . . .
H10A H 0.5691 0.6399 0.8871 0.041 Uiso 1 1 calc R . .
H10B H 0.6135 0.6649 0.9804 0.041 Uiso 1 1 calc R . .
C101 C 0.1978(5) 0.60700(15) 0.6784(4) 0.0330(13) Uani 1 1 d . . .
H10C H 0.2071 0.5812 0.6805 0.040 Uiso 1 1 calc R . .
H10D H 0.1784 0.6146 0.7412 0.040 Uiso 1 1 calc R . .
C102 C 0.0777(5) 0.65272(14) 0.5931(4) 0.0291(12) Uani 1 1 d . . .
H10E H 0.1511 0.6665 0.5979 0.035 Uiso 1 1 calc R . .
H10F H 0.0382 0.6601 0.6464 0.035 Uiso 1 1 calc R . .
C103 C 0.6268(5) 0.67839(14) 0.6300(4) 0.0287(12) Uani 1 1 d . . .
H10G H 0.6874 0.6778 0.6915 0.034 Uiso 1 1 calc R . .
H10H H 0.6594 0.6662 0.5786 0.034 Uiso 1 1 calc R . .
C104 C 0.5273(5) 0.71733(14) 0.5088(4) 0.0264(12) Uani 1 1 d . . .
H10I H 0.4565 0.7025 0.5056 0.032 Uiso 1 1 calc R . .
H10J H 0.5681 0.7099 0.4563 0.032 Uiso 1 1 calc R . .
N11 N 0.6384(5) 0.51867(14) 0.7611(5) 0.0487(15) Uani 1 1 d . . .
N12 N 0.5573(4) 0.49735(12) 0.7086(4) 0.0325(11) Uani 1 1 d . . .
N21 N 0.3963(4) 0.54350(12) 0.8042(4) 0.0356(12) Uani 1 1 d . . .
N22 N 0.3703(4) 0.51698(12) 0.7389(3) 0.0287(10) Uani 1 1 d . . .
N31 N 0.6816(5) 0.58585(13) 0.9937(4) 0.0373(12) Uani 1 1 d . . .
N32 N 0.7605(4) 0.61243(12) 1.0059(3) 0.0322(11) Uani 1 1 d . . .
N41 N 0.6996(4) 0.60706(12) 0.7801(3) 0.0287(10) Uani 1 1 d . . .
N42 N 0.7791(4) 0.62678(12) 0.8423(3) 0.0301(11) Uani 1 1 d . . .
N51 N 0.0247(4) 0.72146(12) 0.5071(4) 0.0358(12) Uani 1 1 d . . .
N52 N -0.0488(4) 0.69353(11) 0.4847(3) 0.0284(10) Uani 1 1 d . . .
N61 N 0.1547(4) 0.66544(13) 0.4028(4) 0.0344(11) Uani 1 1 d . . .
N62 N 0.0553(4) 0.64889(12) 0.4144(3) 0.0274(10) Uani 1 1 d . . .
N71 N 0.3245(4) 0.74443(12) 0.3636(3) 0.0320(11) Uani 1 1 d . . .
N72 N 0.4249(4) 0.76179(11) 0.3968(3) 0.0248(10) Uani 1 1 d . . .
N81 N 0.3366(4) 0.74955(13) 0.5897(4) 0.0369(12) Uani 1 1 d . . .
N82 N 0.4310(4) 0.76736(12) 0.5712(3) 0.0280(10) Uani 1 1 d . . .
O1 O 0.3304(3) 0.55215(10) 0.5621(3) 0.0331(9) Uani 1 1 d . . .
O2 O 0.6311(4) 0.68596(10) 0.8537(3) 0.0383(10) Uani 1 1 d . . .
O3 O 0.1026(3) 0.61622(9) 0.5992(3) 0.0302(9) Uani 1 1 d . . .
O4 O 0.6029(3) 0.71425(9) 0.6012(3) 0.0284(8) Uani 1 1 d . . .
C111 C 0.6133(6) 0.6182(2) 0.3041(5) 0.0573(19) Uani 1 1 d D . .
F11 F 0.5254(5) 0.63523(17) 0.3294(4) 0.100(2) Uani 1 1 d D . .
F12 F 0.6799(5) 0.64081(13) 0.2674(4) 0.0840(15) Uani 1 1 d D . .
F13 F 0.5671(4) 0.59628(16) 0.2325(3) 0.0841(16) Uani 1 1 d D . .
S1 S 0.69909(13) 0.59488(4) 0.40899(11) 0.0331(3) Uani 1 1 d D . .
O11 O 0.7873(4) 0.57685(12) 0.3696(3) 0.0486(12) Uani 1 1 d D . .
O12 O 0.6152(4) 0.57284(13) 0.4420(3) 0.0520(12) Uani 1 1 d D . .
O13 O 0.7431(4) 0.62301(12) 0.4746(3) 0.0458(11) Uani 1 1 d D . .
C112 C 0.8170(8) 0.8476(3) 0.5800(7) 0.076(4) Uani 0.684(7) 1 d PD A 1
F21A F 0.8144(9) 0.8198(3) 0.6357(6) 0.116(4) Uani 0.684(7) 1 d PDU A 1
F22A F 0.9165(7) 0.8499(5) 0.5457(12) 0.137(10) Uani 0.684(7) 1 d PDU A 1
F23A F 0.8124(14) 0.8751(4) 0.6343(9) 0.134(8) Uani 0.684(7) 1 d PDU A 1
S2A S 0.6943(3) 0.84657(9) 0.4753(3) 0.0344(9) Uani 0.684(7) 1 d PD A 1
O21A O 0.7068(8) 0.87783(18) 0.4230(5) 0.064(3) Uani 0.684(7) 1 d PD A 1
O22A O 0.7193(7) 0.81556(18) 0.4239(6) 0.056(2) Uani 0.684(7) 1 d PD A 1
O23A O 0.5906(6) 0.8454(4) 0.5144(8) 0.057(3) Uani 0.684(7) 1 d PD A 1
C113 C 0.8154(12) 0.8653(4) 0.5556(12) 0.035(6) Uiso 0.316(7) 1 d PD A 2
F21B F 0.8069(19) 0.8947(4) 0.5057(15) 0.129(8) Uiso 0.316(7) 1 d PD A 2
F22B F 0.9156(15) 0.8483(7) 0.556(2) 0.088(12) Uiso 0.316(7) 1 d PD A 2
F23B F 0.814(2) 0.8743(5) 0.6462(12) 0.062(7) Uiso 0.316(7) 1 d PD A 2
S2B S 0.6903(7) 0.8366(2) 0.5088(6) 0.045(2) Uani 0.316(7) 1 d PD A 2
O21B O 0.7156(15) 0.8063(4) 0.5690(12) 0.067(5) Uiso 0.316(7) 1 d PD A 2
O22B O 0.687(2) 0.8334(7) 0.4062(10) 0.097(9) Uiso 0.316(7) 1 d PD A 2
O23B O 0.5942(16) 0.8564(6) 0.533(2) 0.069(11) Uiso 0.316(7) 1 d PD A 2
C121 C -0.0044(14) 0.5582(4) 0.9365(11) 0.058(4) Uiso 0.50 1 d PD B -3
H12A H 0.0125 0.5515 0.8729 0.087 Uiso 0.50 1 calc PR B -3
H12B H 0.0356 0.5804 0.9580 0.087 Uiso 0.50 1 calc PR B -3
H12C H -0.0896 0.5612 0.9302 0.087 Uiso 0.50 1 calc PR B -3
C122 C 0.0381(17) 0.5308(4) 1.0090(13) 0.067(5) Uiso 0.50 1 d PD B -3
H12D H 0.1251 0.5311 1.0286 0.081 Uiso 0.50 1 calc PR B -3
H12E H 0.0041 0.5337 1.0682 0.081 Uiso 0.50 1 calc PR B -3
C123 C 0.023(2) 0.4694(5) 1.0189(17) 0.092(7) Uiso 0.50 1 d PD B -3
H12F H 0.0203 0.4758 1.0872 0.110 Uiso 0.50 1 calc PR B -3
H12G H 0.1031 0.4607 1.0176 0.110 Uiso 0.50 1 calc PR B -3
C124 C -0.0636(19) 0.4421(6) 0.9842(17) 0.098(7) Uiso 0.50 1 d PD B -3
H12H H -0.1423 0.4505 0.9882 0.147 Uiso 0.50 1 calc PR B -3
H12I H -0.0447 0.4211 1.0251 0.147 Uiso 0.50 1 calc PR B -3
H12J H -0.0619 0.4363 0.9159 0.147 Uiso 0.50 1 calc PR B -3
O111 O -0.0028(11) 0.4989(3) 0.9576(8) 0.069(3) Uiso 0.50 1 d PD B -3
C114 C 0.0674(9) 0.5083(3) 0.3734(8) 0.086(3) Uiso 1 1 d . . .
C115 C 0.1360(14) 0.4852(4) 0.4392(11) 0.142(5) Uiso 1 1 d . . .
H11A H 0.2011 0.4764 0.4108 0.213 Uiso 1 1 calc R . .
H11B H 0.0873 0.4654 0.4522 0.213 Uiso 1 1 calc R . .
H11C H 0.1679 0.4975 0.5007 0.213 Uiso 1 1 calc R . .
N111 N 0.0126(9) 0.5277(3) 0.3183(7) 0.106(3) Uiso 1 1 d . . .
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'
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'
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
N21 Ag1 N31 130.01(18) . . ?
N21 Ag1 N41 142.47(17) . . ?
N31 Ag1 N41 84.54(17) . . ?
N21 Ag1 N11 84.04(18) . . ?
N31 Ag1 N11 118.27(19) . . ?
N41 Ag1 N11 91.68(18) . . ?
N61 Ag2 N81 149.83(19) . . ?
N61 Ag2 N71 106.05(17) . . ?
N81 Ag2 N71 84.86(17) . . ?
N61 Ag2 N51 84.75(17) . . ?
N81 Ag2 N51 105.88(17) . . ?
N71 Ag2 N51 138.48(17) . . ?
N12 C1 N22 112.0(5) . . ?
N12 C1 C98 110.9(5) . . ?
N22 C1 C98 111.1(4) . . ?
N12 C1 H1 107.5 . . ?
N22 C1 H1 107.5 . . ?
C98 C1 H1 107.5 . . ?
N42 C2 N32 110.5(5) . . ?
N42 C2 C100 112.8(5) . . ?
N32 C2 C100 110.0(5) . . ?
N42 C2 H2 107.8 . . ?
N32 C2 H2 107.8 . . ?
C100 C2 H2 107.8 . . ?
N62 C3 N52 111.7(4) . . ?
N62 C3 C102 111.8(4) . . ?
N52 C3 C102 110.6(4) . . ?
N62 C3 H3 107.5 . . ?
N52 C3 H3 107.5 . . ?
C102 C3 H3 107.5 . . ?
N82 C4 N72 112.4(4) . . ?
N82 C4 C104 112.0(4) . . ?
N72 C4 C104 109.8(4) . . ?
N82 C4 H4 107.5 . . ?
N72 C4 H4 107.5 . . ?
C104 C4 H4 107.5 . . ?
N12 C11 C12 105.5(6) . . ?
N12 C11 H11 127.3 . . ?
C12 C11 H11 127.3 . . ?
C13 C12 C11 106.5(7) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
N11 C13 C12 111.5(7) . . ?
N11 C13 H13 124.3 . . ?
C12 C13 H13 124.3 . . ?
N22 C21 C22 107.4(5) . . ?
N22 C21 H21 126.3 . . ?
C22 C21 H21 126.3 . . ?
C21 C22 C23 105.3(6) . . ?
C21 C22 H22 127.3 . . ?
C23 C22 H22 127.3 . . ?
N21 C23 C22 110.5(6) . . ?
N21 C23 H23 124.7 . . ?
C22 C23 H23 124.7 . . ?
N32 C31 C32 107.1(6) . . ?
N32 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C31 C32 C33 104.4(5) . . ?
C31 C32 H32 127.8 . . ?
C33 C32 H32 127.8 . . ?
N31 C33 C32 112.0(6) . . ?
N31 C33 H33 124.0 . . ?
C32 C33 H33 124.0 . . ?
N42 C41 C42 107.3(6) . . ?
N42 C41 H41 126.3 . . ?
C42 C41 H41 126.3 . . ?
C41 C42 C43 105.0(6) . . ?
C41 C42 H42 127.5 . . ?
C43 C42 H42 127.5 . . ?
N41 C43 C42 111.7(6) . . ?
N41 C43 H43 124.1 . . ?
C42 C43 H43 124.1 . . ?
N52 C51 C52 106.9(6) . . ?
N52 C51 H51 126.5 . . ?
C52 C51 H51 126.5 . . ?
C51 C52 C53 105.4(5) . . ?
C51 C52 H52 127.3 . . ?
C53 C52 H52 127.3 . . ?
N51 C53 C52 111.6(6) . . ?
N51 C53 H53 124.2 . . ?
C52 C53 H53 124.2 . . ?
C62 C61 N62 107.0(6) . . ?
C62 C61 H61 126.5 . . ?
N62 C61 H61 126.5 . . ?
C61 C62 C63 106.2(5) . . ?
C61 C62 H62 126.9 . . ?
C63 C62 H62 126.9 . . ?
N61 C63 C62 110.1(6) . . ?
N61 C63 H63 124.9 . . ?
C62 C63 H63 124.9 . . ?
N72 C71 C72 106.2(5) . . ?
N72 C71 H71 126.9 . . ?
C72 C71 H71 126.9 . . ?
C71 C72 C73 105.9(5) . . ?
C71 C72 H72 127.0 . . ?
C73 C72 H72 127.0 . . ?
N71 C73 C72 111.1(6) . . ?
N71 C73 H73 124.4 . . ?
C72 C73 H73 124.4 . . ?
N82 C81 C82 107.8(6) . . ?
N82 C81 H81 126.1 . . ?
C82 C81 H81 126.1 . . ?
C81 C82 C83 104.8(6) . . ?
C81 C82 H82 127.6 . . ?
C83 C82 H82 127.6 . . ?
N81 C83 C82 111.6(6) . . ?
N81 C83 H83 124.2 . . ?
C82 C83 H83 124.2 . . ?
C96 C91 C92 119.0(5) . . ?
C96 C91 C97 119.0(5) . . ?
C92 C91 C97 122.0(5) . . ?
C93 C92 C91 118.5(5) . . ?
C93 C92 C101 119.8(5) . . ?
C91 C92 C101 121.7(5) . . ?
C94 C93 C92 122.9(5) . . ?
C94 C93 H93 118.6 . . ?
C92 C93 H93 118.6 . . ?
C93 C94 C95 118.5(5) . . ?
C93 C94 C99 120.4(5) . . ?
C95 C94 C99 121.0(5) . . ?
C96 C95 C94 118.6(5) . . ?
C96 C95 C103 120.2(5) . . ?
C94 C95 C103 121.2(5) . . ?
C95 C96 C91 122.5(5) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
O1 C97 C91 112.2(4) . . ?
O1 C97 H97A 109.2 . . ?
C91 C97 H97A 109.2 . . ?
O1 C97 H97B 109.2 . . ?
C91 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
O1 C98 C1 106.5(4) . . ?
O1 C98 H98A 110.4 . . ?
C1 C98 H98A 110.4 . . ?
O1 C98 H98B 110.4 . . ?
C1 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
O2 C99 C94 112.7(5) . . ?
O2 C99 H99A 109.1 . . ?
C94 C99 H99A 109.1 . . ?
O2 C99 H99B 109.1 . . ?
C94 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
O2 C100 C2 107.2(5) . . ?
O2 C100 H10A 110.3 . . ?
C2 C100 H10A 110.3 . . ?
O2 C100 H10B 110.3 . . ?
C2 C100 H10B 110.3 . . ?
H10A C100 H10B 108.5 . . ?
O3 C101 C92 112.2(4) . . ?
O3 C101 H10C 109.2 . . ?
C92 C101 H10C 109.2 . . ?
O3 C101 H10D 109.2 . . ?
C92 C101 H10D 109.2 . . ?
H10C C101 H10D 107.9 . . ?
O3 C102 C3 105.2(4) . . ?
O3 C102 H10E 110.7 . . ?
C3 C102 H10E 110.7 . . ?
O3 C102 H10F 110.7 . . ?
C3 C102 H10F 110.7 . . ?
H10E C102 H10F 108.8 . . ?
O4 C103 C95 112.7(4) . . ?
O4 C103 H10G 109.1 . . ?
C95 C103 H10G 109.1 . . ?
O4 C103 H10H 109.1 . . ?
C95 C103 H10H 109.1 . . ?
H10G C103 H10H 107.8 . . ?
O4 C104 C4 106.5(4) . . ?
O4 C104 H10I 110.4 . . ?
C4 C104 H10I 110.4 . . ?
O4 C104 H10J 110.4 . . ?
C4 C104 H10J 110.4 . . ?
H10I C104 H10J 108.6 . . ?
C13 N11 N12 104.7(5) . . ?
C13 N11 Ag1 130.7(5) . . ?
N12 N11 Ag1 118.8(4) . . ?
N11 N12 C11 111.9(5) . . ?
N11 N12 C1 121.1(4) . . ?
C11 N12 C1 126.8(5) . . ?
C23 N21 N22 105.3(5) . . ?
C23 N21 Ag1 128.9(4) . . ?
N22 N21 Ag1 124.0(4) . . ?
C21 N22 N21 111.4(5) . . ?
C21 N22 C1 126.3(5) . . ?
N21 N22 C1 121.9(4) . . ?
C33 N31 N32 104.7(5) . . ?
C33 N31 Ag1 127.1(4) . . ?
N32 N31 Ag1 123.2(3) . . ?
C31 N32 N31 111.8(5) . . ?
C31 N32 C2 127.9(5) . . ?
N31 N32 C2 120.3(5) . . ?
C43 N41 N42 104.3(5) . . ?
C43 N41 Ag1 123.9(4) . . ?
N42 N41 Ag1 119.8(3) . . ?
C41 N42 N41 111.6(5) . . ?
C41 N42 C2 128.0(5) . . ?
N41 N42 C2 120.3(5) . . ?
C53 N51 N52 103.7(5) . . ?
C53 N51 Ag2 126.6(4) . . ?
N52 N51 Ag2 118.4(3) . . ?
C51 N52 N51 112.3(5) . . ?
C51 N52 C3 127.1(5) . . ?
N51 N52 C3 120.5(4) . . ?
C63 N61 N62 105.5(5) . . ?
C63 N61 Ag2 127.4(4) . . ?
N62 N61 Ag2 124.5(4) . . ?
N61 N62 C61 111.2(5) . . ?
N61 N62 C3 121.4(4) . . ?
C61 N62 C3 127.4(5) . . ?
C73 N71 N72 104.6(5) . . ?
C73 N71 Ag2 132.5(4) . . ?
N72 N71 Ag2 122.0(3) . . ?
N71 N72 C71 112.1(5) . . ?
N71 N72 C4 120.6(4) . . ?
C71 N72 C4 125.8(5) . . ?
C83 N81 N82 104.6(5) . . ?
C83 N81 Ag2 128.9(4) . . ?
N82 N81 Ag2 121.5(3) . . ?
C81 N82 N81 111.2(5) . . ?
C81 N82 C4 127.0(5) . . ?
N81 N82 C4 121.3(4) . . ?
C98 O1 C97 113.5(4) . . ?
C100 O2 C99 113.4(5) . . ?
C102 O3 C101 113.6(4) . . ?
C104 O4 C103 112.6(4) . . ?
F11 C111 F13 107.2(6) . . ?
F11 C111 F12 109.0(6) . . ?
F13 C111 F12 107.2(6) . . ?
F11 C111 S1 110.6(5) . . ?
F13 C111 S1 111.6(5) . . ?
F12 C111 S1 111.1(5) . . ?
O12 S1 O11 115.4(3) . . ?
O12 S1 O13 114.3(3) . . ?
O11 S1 O13 114.5(3) . . ?
O12 S1 C111 104.4(3) . . ?
O11 S1 C111 104.0(3) . . ?
O13 S1 C111 102.2(3) . . ?
F23A C112 F21A 107.3(11) . . ?
F23A C112 F22A 107.1(11) . . ?
F21A C112 F22A 113.0(12) . . ?
F23A C112 S2A 111.4(9) . . ?
F21A C112 S2A 110.4(8) . . ?
F22A C112 S2A 107.7(9) . . ?
O21A S2A O23A 114.1(6) . . ?
O21A S2A O22A 112.4(5) . . ?
O23A S2A O22A 115.8(7) . . ?
O21A S2A C112 104.5(5) . . ?
O23A S2A C112 106.2(6) . . ?
O22A S2A C112 102.2(5) . . ?
F21B C113 F23B 105.8(15) . . ?
F21B C113 F22B 112.7(16) . . ?
F23B C113 F22B 108.3(15) . . ?
F21B C113 S2B 110.7(12) . . ?
F23B C113 S2B 109.3(12) . . ?
F22B C113 S2B 109.9(13) . . ?
O21B S2B O22B 118.8(12) . . ?
O21B S2B O23B 111.2(13) . . ?
O22B S2B O23B 114.7(14) . . ?
O21B S2B C113 102.8(9) . . ?
O22B S2B C113 105.1(11) . . ?
O23B S2B C113 101.6(11) . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
O111 C122 C121 103.3(14) . . ?
O111 C122 H12D 111.1 . . ?
C121 C122 H12D 111.1 . . ?
O111 C122 H12E 111.1 . . ?
C121 C122 H12E 111.1 . . ?
H12D C122 H12E 109.1 . . ?
O111 C123 C124 108.9(18) . . ?
O111 C123 H12F 109.9 . . ?
C124 C123 H12F 109.9 . . ?
O111 C123 H12G 109.9 . . ?
C124 C123 H12G 109.9 . . ?
H12F C123 H12G 108.3 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C123 O111 C122 111.5(13) . . ?
N111 C114 C115 178.6(14) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
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 N21 2.234(5) . ?
Ag1 N31 2.305(5) . ?
Ag1 N41 2.349(5) . ?
Ag1 N11 2.445(5) . ?
Ag2 N61 2.266(5) . ?
Ag2 N81 2.277(5) . ?
Ag2 N71 2.361(5) . ?
Ag2 N51 2.385(5) . ?
C1 N12 1.445(7) . ?
C1 N22 1.463(7) . ?
C1 C98 1.516(8) . ?
C1 H1 1.0000 . ?
C2 N42 1.455(8) . ?
C2 N32 1.458(7) . ?
C2 C100 1.512(9) . ?
C2 H2 1.0000 . ?
C3 N62 1.451(7) . ?
C3 N52 1.455(7) . ?
C3 C102 1.509(8) . ?
C3 H3 1.0000 . ?
C4 N82 1.450(7) . ?
C4 N72 1.468(7) . ?
C4 C104 1.513(7) . ?
C4 H4 1.0000 . ?
C11 N12 1.353(8) . ?
C11 C12 1.366(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(10) . ?
C12 H12 0.9500 . ?
C13 N11 1.327(9) . ?
C13 H13 0.9500 . ?
C21 N22 1.346(7) . ?
C21 C22 1.354(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(9) . ?
C22 H22 0.9500 . ?
C23 N21 1.328(8) . ?
C23 H23 0.9500 . ?
C31 N32 1.346(7) . ?
C31 C32 1.376(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C33 N31 1.324(8) . ?
C33 H33 0.9500 . ?
C41 N42 1.350(8) . ?
C41 C42 1.354(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(9) . ?
C42 H42 0.9500 . ?
C43 N41 1.327(7) . ?
C43 H43 0.9500 . ?
C51 N52 1.338(7) . ?
C51 C52 1.366(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(10) . ?
C52 H52 0.9500 . ?
C53 N51 1.340(8) . ?
C53 H53 0.9500 . ?
C61 C62 1.355(9) . ?
C61 N62 1.357(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.397(9) . ?
C62 H62 0.9500 . ?
C63 N61 1.338(8) . ?
C63 H63 0.9500 . ?
C71 N72 1.353(7) . ?
C71 C72 1.356(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.377(9) . ?
C72 H72 0.9500 . ?
C73 N71 1.334(7) . ?
C73 H73 0.9500 . ?
C81 N82 1.351(8) . ?
C81 C82 1.355(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.397(10) . ?
C82 H82 0.9500 . ?
C83 N81 1.330(8) . ?
C83 H83 0.9500 . ?
C91 C96 1.388(8) . ?
C91 C92 1.397(8) . ?
C91 C97 1.520(8) . ?
C92 C93 1.388(8) . ?
C92 C101 1.511(8) . ?
C93 C94 1.382(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.410(8) . ?
C94 C99 1.510(8) . ?
C95 C96 1.384(8) . ?
C95 C103 1.512(8) . ?
C96 H96 0.9500 . ?
C97 O1 1.435(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O1 1.412(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O2 1.445(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 O2 1.414(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 O3 1.435(7) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 O3 1.419(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 O4 1.434(6) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 O4 1.406(6) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
N11 N12 1.341(7) . ?
N21 N22 1.351(6) . ?
N31 N32 1.351(7) . ?
N41 N42 1.355(6) . ?
N51 N52 1.358(6) . ?
N61 N62 1.353(6) . ?
N71 N72 1.337(6) . ?
N81 N82 1.357(6) . ?
C111 F11 1.316(8) . ?
C111 F13 1.326(8) . ?
C111 F12 1.328(8) . ?
C111 S1 1.820(7) . ?
S1 O12 1.430(4) . ?
S1 O11 1.432(4) . ?
S1 O13 1.432(4) . ?
C112 F23A 1.300(12) . ?
C112 F21A 1.315(11) . ?
C112 F22A 1.339(11) . ?
C112 S2A 1.817(9) . ?
S2A O21A 1.418(7) . ?
S2A O23A 1.420(7) . ?
S2A O22A 1.441(7) . ?
C113 F21B 1.311(13) . ?
C113 F23B 1.312(13) . ?
C113 F22B 1.330(13) . ?
C113 S2B 1.825(11) . ?
S2B O21B 1.422(11) . ?
S2B O22B 1.427(11) . ?
S2B O23B 1.441(11) . ?
C121 C122 1.465(17) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 O111 1.440(15) . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C123 O111 1.406(16) . ?
C123 C124 1.457(19) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C114 N111 1.157(13) . ?
C114 C115 1.397(17) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C11 C12 C13 -1.6(11) . . . . ?
C11 C12 C13 N11 0.4(13) . . . . ?
N22 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 N21 0.5(8) . . . . ?
N32 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 N31 -0.1(8) . . . . ?
N42 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 N41 -0.4(7) . . . . ?
N52 C51 C52 C53 0.0(7) . . . . ?
C51 C52 C53 N51 -0.1(7) . . . . ?
N62 C61 C62 C63 1.6(7) . . . . ?
C61 C62 C63 N61 -0.9(7) . . . . ?
N72 C71 C72 C73 -1.3(7) . . . . ?
C71 C72 C73 N71 -0.2(7) . . . . ?
N82 C81 C82 C83 0.4(8) . . . . ?
C81 C82 C83 N81 0.5(9) . . . . ?
C96 C91 C92 C93 -0.8(7) . . . . ?
C97 C91 C92 C93 178.3(5) . . . . ?
C96 C91 C92 C101 175.6(5) . . . . ?
C97 C91 C92 C101 -5.4(8) . . . . ?
C91 C92 C93 C94 0.1(8) . . . . ?
C101 C92 C93 C94 -176.3(5) . . . . ?
C92 C93 C94 C95 0.6(8) . . . . ?
C92 C93 C94 C99 -179.1(5) . . . . ?
C93 C94 C95 C96 -0.6(7) . . . . ?
C99 C94 C95 C96 179.1(5) . . . . ?
C93 C94 C95 C103 177.7(5) . . . . ?
C99 C94 C95 C103 -2.6(8) . . . . ?
C94 C95 C96 C91 0.0(8) . . . . ?
C103 C95 C96 C91 -178.4(5) . . . . ?
C92 C91 C96 C95 0.7(8) . . . . ?
C97 C91 C96 C95 -178.3(5) . . . . ?
C96 C91 C97 O1 112.6(5) . . . . ?
C92 C91 C97 O1 -66.4(7) . . . . ?
N12 C1 C98 O1 178.9(4) . . . . ?
N22 C1 C98 O1 -55.9(6) . . . . ?
C93 C94 C99 O2 116.3(6) . . . . ?
C95 C94 C99 O2 -63.4(7) . . . . ?
N42 C2 C100 O2 -62.2(6) . . . . ?
N32 C2 C100 O2 173.8(4) . . . . ?
C93 C92 C101 O3 111.4(6) . . . . ?
C91 C92 C101 O3 -64.9(7) . . . . ?
N62 C3 C102 O3 -63.2(5) . . . . ?
N52 C3 C102 O3 171.6(4) . . . . ?
C96 C95 C103 O4 110.0(5) . . . . ?
C94 C95 C103 O4 -68.3(6) . . . . ?
N82 C4 C104 O4 -61.1(6) . . . . ?
N72 C4 C104 O4 173.4(4) . . . . ?
C12 C13 N11 N12 0.9(11) . . . . ?
C12 C13 N11 Ag1 152.8(7) . . . . ?
N21 Ag1 N11 C13 -137.1(7) . . . . ?
N31 Ag1 N11 C13 -4.4(8) . . . . ?
N41 Ag1 N11 C13 80.3(7) . . . . ?
N21 Ag1 N11 N12 11.5(5) . . . . ?
N31 Ag1 N11 N12 144.2(4) . . . . ?
N41 Ag1 N11 N12 -131.1(5) . . . . ?
C13 N11 N12 C11 -2.0(9) . . . . ?
Ag1 N11 N12 C11 -157.9(5) . . . . ?
C13 N11 N12 C1 -177.9(6) . . . . ?
Ag1 N11 N12 C1 26.2(7) . . . . ?
C12 C11 N12 N11 2.3(10) . . . . ?
C12 C11 N12 C1 177.9(7) . . . . ?
N22 C1 N12 N11 -71.2(7) . . . . ?
C98 C1 N12 N11 53.5(7) . . . . ?
N22 C1 N12 C11 113.6(7) . . . . ?
C98 C1 N12 C11 -121.7(7) . . . . ?
C22 C23 N21 N22 -0.8(7) . . . . ?
C22 C23 N21 Ag1 -166.0(4) . . . . ?
N31 Ag1 N21 C23 26.0(6) . . . . ?
N41 Ag1 N21 C23 -126.8(5) . . . . ?
N11 Ag1 N21 C23 148.3(6) . . . . ?
N31 Ag1 N21 N22 -136.6(4) . . . . ?
N41 Ag1 N21 N22 70.6(5) . . . . ?
N11 Ag1 N21 N22 -14.4(4) . . . . ?
C22 C21 N22 N21 -0.6(7) . . . . ?
C22 C21 N22 C1 -173.5(5) . . . . ?
C23 N21 N22 C21 0.9(6) . . . . ?
Ag1 N21 N22 C21 167.0(4) . . . . ?
C23 N21 N22 C1 174.1(5) . . . . ?
Ag1 N21 N22 C1 -19.8(7) . . . . ?
N12 C1 N22 C21 -119.5(6) . . . . ?
C98 C1 N22 C21 115.9(6) . . . . ?
N12 C1 N22 N21 68.3(6) . . . . ?
C98 C1 N22 N21 -56.3(6) . . . . ?
C32 C33 N31 N32 0.2(7) . . . . ?
C32 C33 N31 Ag1 155.5(5) . . . . ?
N21 Ag1 N31 C33 55.8(6) . . . . ?
N41 Ag1 N31 C33 -140.5(6) . . . . ?
N11 Ag1 N31 C33 -51.5(6) . . . . ?
N21 Ag1 N31 N32 -153.1(4) . . . . ?
N41 Ag1 N31 N32 10.7(5) . . . . ?
N11 Ag1 N31 N32 99.6(5) . . . . ?
C32 C31 N32 N31 0.2(7) . . . . ?
C32 C31 N32 C2 -179.5(6) . . . . ?
C33 N31 N32 C31 -0.2(7) . . . . ?
Ag1 N31 N32 C31 -156.7(4) . . . . ?
C33 N31 N32 C2 179.4(5) . . . . ?
Ag1 N31 N32 C2 22.9(7) . . . . ?
N42 C2 N32 C31 110.1(6) . . . . ?
C100 C2 N32 C31 -124.6(6) . . . . ?
N42 C2 N32 N31 -69.5(7) . . . . ?
C100 C2 N32 N31 55.8(7) . . . . ?
C42 C43 N41 N42 0.5(6) . . . . ?
C42 C43 N41 Ag1 -141.6(4) . . . . ?
N21 Ag1 N41 C43 -69.7(6) . . . . ?
N31 Ag1 N41 C43 130.9(5) . . . . ?
N11 Ag1 N41 C43 12.7(5) . . . . ?
N21 Ag1 N41 N42 153.6(4) . . . . ?
N31 Ag1 N41 N42 -5.8(4) . . . . ?
N11 Ag1 N41 N42 -124.0(4) . . . . ?
C42 C41 N42 N41 0.2(7) . . . . ?
C42 C41 N42 C2 176.9(5) . . . . ?
C43 N41 N42 C41 -0.4(6) . . . . ?
Ag1 N41 N42 C41 143.6(4) . . . . ?
C43 N41 N42 C2 -177.4(5) . . . . ?
Ag1 N41 N42 C2 -33.4(6) . . . . ?
N32 C2 N42 C41 -99.9(6) . . . . ?
C100 C2 N42 C41 136.5(6) . . . . ?
N32 C2 N42 N41 76.5(6) . . . . ?
C100 C2 N42 N41 -47.1(7) . . . . ?
C52 C53 N51 N52 0.1(7) . . . . ?
C52 C53 N51 Ag2 142.5(5) . . . . ?
N61 Ag2 N51 C53 -133.7(5) . . . . ?
N81 Ag2 N51 C53 75.1(5) . . . . ?
N71 Ag2 N51 C53 -25.3(6) . . . . ?
N61 Ag2 N51 N52 3.9(4) . . . . ?
N81 Ag2 N51 N52 -147.3(4) . . . . ?
N71 Ag2 N51 N52 112.3(4) . . . . ?
C52 C51 N52 N51 0.1(7) . . . . ?
C52 C51 N52 C3 178.1(5) . . . . ?
C53 N51 N52 C51 -0.1(6) . . . . ?
Ag2 N51 N52 C51 -146.3(4) . . . . ?
C53 N51 N52 C3 -178.3(5) . . . . ?
Ag2 N51 N52 C3 35.6(6) . . . . ?
N62 C3 N52 C51 106.2(6) . . . . ?
C102 C3 N52 C51 -128.6(6) . . . . ?
N62 C3 N52 N51 -76.0(6) . . . . ?
C102 C3 N52 N51 49.3(6) . . . . ?
C62 C63 N61 N62 -0.2(7) . . . . ?
C62 C63 N61 Ag2 -162.1(4) . . . . ?
N81 Ag2 N61 C63 -100.3(6) . . . . ?
N71 Ag2 N61 C63 7.7(5) . . . . ?
N51 Ag2 N61 C63 146.8(5) . . . . ?
N81 Ag2 N61 N62 100.9(5) . . . . ?
N71 Ag2 N61 N62 -151.1(4) . . . . ?
N51 Ag2 N61 N62 -12.0(4) . . . . ?
C63 N61 N62 C61 1.2(6) . . . . ?
Ag2 N61 N62 C61 163.8(4) . . . . ?
C63 N61 N62 C3 178.7(5) . . . . ?
Ag2 N61 N62 C3 -18.7(7) . . . . ?
C62 C61 N62 N61 -1.8(7) . . . . ?
C62 C61 N62 C3 -179.0(5) . . . . ?
N52 C3 N62 N61 65.3(6) . . . . ?
C102 C3 N62 N61 -59.3(6) . . . . ?
N52 C3 N62 C61 -117.7(6) . . . . ?
C102 C3 N62 C61 117.7(6) . . . . ?
C72 C73 N71 N72 1.7(7) . . . . ?
C72 C73 N71 Ag2 170.4(4) . . . . ?
N61 Ag2 N71 C73 54.1(6) . . . . ?
N81 Ag2 N71 C73 -154.5(6) . . . . ?
N51 Ag2 N71 C73 -46.3(6) . . . . ?
N61 Ag2 N71 N72 -138.8(4) . . . . ?
N81 Ag2 N71 N72 12.5(4) . . . . ?
N51 Ag2 N71 N72 120.7(4) . . . . ?
C73 N71 N72 C71 -2.7(6) . . . . ?
Ag2 N71 N72 C71 -172.8(4) . . . . ?
C73 N71 N72 C4 -169.4(5) . . . . ?
Ag2 N71 N72 C4 20.5(6) . . . . ?
C72 C71 N72 N71 2.6(6) . . . . ?
C72 C71 N72 C4 168.5(5) . . . . ?
N82 C4 N72 N71 -66.5(6) . . . . ?
C104 C4 N72 N71 58.8(6) . . . . ?
N82 C4 N72 C71 128.7(5) . . . . ?
C104 C4 N72 C71 -106.0(6) . . . . ?
C82 C83 N81 N82 -1.2(8) . . . . ?
C82 C83 N81 Ag2 -155.9(5) . . . . ?
N61 Ag2 N81 C83 -104.3(6) . . . . ?
N71 Ag2 N81 C83 142.2(6) . . . . ?
N51 Ag2 N81 C83 3.1(6) . . . . ?
N61 Ag2 N81 N82 104.8(5) . . . . ?
N71 Ag2 N81 N82 -8.7(4) . . . . ?
N51 Ag2 N81 N82 -147.8(4) . . . . ?
C82 C81 N82 N81 -1.2(7) . . . . ?
C82 C81 N82 C4 -173.3(6) . . . . ?
C83 N81 N82 C81 1.5(7) . . . . ?
Ag2 N81 N82 C81 158.5(4) . . . . ?
C83 N81 N82 C4 174.1(5) . . . . ?
Ag2 N81 N82 C4 -28.9(7) . . . . ?
N72 C4 N82 C81 -116.0(6) . . . . ?
C104 C4 N82 C81 119.9(6) . . . . ?
N72 C4 N82 N81 72.6(6) . . . . ?
C104 C4 N82 N81 -51.5(7) . . . . ?
C1 C98 O1 C97 167.9(4) . . . . ?
C91 C97 O1 C98 -61.3(6) . . . . ?
C2 C100 O2 C99 154.6(5) . . . . ?
C94 C99 O2 C100 -67.4(6) . . . . ?
C3 C102 O3 C101 167.1(4) . . . . ?
C92 C101 O3 C102 -62.1(6) . . . . ?
C4 C104 O4 C103 170.1(4) . . . . ?
C95 C103 O4 C104 -65.3(6) . . . . ?
