#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339148.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_4339148
loop_
_publ_author_name
'Reger, Daniel L.'
'Foley, Elizabeth A.'
'Semeniuc, Radu F.'
'Smith, Mark D.'
_publ_section_title
;
 Structural comparisons of silver(I) complexes of third-generation ligands
 built from tridentate (o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2)) versus
 bidentate poly(1-pyrazolyl)methane units
 (o-C(6)H(4)[CH(2)OCH(2)CH(pz)(2)](2)) (pz = pyrazolyl ring).
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11345
_journal_page_last               11355
_journal_paper_doi               10.1021/ic7017743
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H26 Ag N8 O2, 1.5(C3 H6 O), C F3 O3 S'
_chemical_formula_sum            'C29.5 H35 Ag F3 N8 O6.5 S'
_chemical_formula_weight         802.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0339(3)
_cell_length_b                   26.9953(10)
_cell_length_c                   15.3334(6)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.930
_cell_measurement_theta_min      2.379
_cell_volume                     3735.8(2)
_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'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45238
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0884P)²+1.0496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                6087
_reflns_number_total             7812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017743-file001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C29.50 H35 Ag F3 N8 O6.50 S'
_cod_database_code               4339148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.01121(3) 0.501796(10) 0.303407(18) 0.04097(12) Uani 1 1 d . . .
C1 C 0.1599(3) 0.39578(12) 0.2356(2) 0.0319(7) Uani 1 1 d . . .
H1 H 0.2096 0.3635 0.2241 0.038 Uiso 1 1 calc R . .
C2 C 0.7386(3) 0.59713(13) 0.3030(2) 0.0297(7) Uani 1 1 d . . .
H2 H 0.6753 0.6275 0.3031 0.036 Uiso 1 1 calc R . .
C11 C -0.0561(5) 0.33923(15) 0.2586(3) 0.0475(9) Uani 1 1 d . . .
H11 H -0.0098 0.3086 0.2465 0.057 Uiso 1 1 calc R . .
C12 C -0.2000(5) 0.34578(17) 0.2798(3) 0.0561(11) Uani 1 1 d . . .
H12 H -0.2735 0.3210 0.2858 0.067 Uiso 1 1 calc R . .
C13 C -0.2155(4) 0.39623(17) 0.2908(2) 0.0474(10) Uani 1 1 d . . .
H13 H -0.3051 0.4118 0.3060 0.057 Uiso 1 1 calc R . .
C21 C 0.3634(4) 0.40074(14) 0.3520(2) 0.0395(8) Uani 1 1 d . . .
H21 H 0.4064 0.3690 0.3443 0.047 Uiso 1 1 calc R . .
C22 C 0.4120(4) 0.43629(15) 0.4096(3) 0.0447(9) Uani 1 1 d . . .
H22 H 0.4947 0.4345 0.4500 0.054 Uiso 1 1 calc R . .
C23 C 0.3147(4) 0.47569(14) 0.3966(2) 0.0370(8) Uani 1 1 d . . .
H23 H 0.3205 0.5058 0.4285 0.044 Uiso 1 1 calc R . .
C31 C 0.8388(4) 0.63281(13) 0.4436(2) 0.0366(8) Uani 1 1 d . . .
H31 H 0.7906 0.6641 0.4404 0.044 Uiso 1 1 calc R . .
C32 C 0.9378(4) 0.61730(15) 0.5080(2) 0.0418(9) Uani 1 1 d . . .
H32 H 0.9721 0.6353 0.5582 0.050 Uiso 1 1 calc R . .
C33 C 0.9775(4) 0.56961(15) 0.4842(2) 0.0377(8) Uani 1 1 d . . .
H33 H 1.0456 0.5494 0.5170 0.045 Uiso 1 1 calc R . .
C41 C 0.8473(4) 0.64034(14) 0.1756(2) 0.0433(9) Uani 1 1 d . . .
H41 H 0.7964 0.6710 0.1788 0.052 Uiso 1 1 calc R . .
C42 C 0.9469(4) 0.62714(15) 0.1144(2) 0.0473(9) Uani 1 1 d . . .
H42 H 0.9789 0.6466 0.0672 0.057 Uiso 1 1 calc R . .
C43 C 0.9908(4) 0.57928(13) 0.1365(2) 0.0355(8) Uani 1 1 d . . .
H43 H 1.0600 0.5604 0.1055 0.043 Uiso 1 1 calc R . .
C51 C 0.1652(3) 0.42624(13) 0.1524(2) 0.0334(7) Uani 1 1 d . . .
H51A H 0.1108 0.4094 0.1035 0.040 Uiso 1 1 calc R . .
H51B H 0.1210 0.4594 0.1606 0.040 Uiso 1 1 calc R . .
C52 C 0.3461(4) 0.44990(15) 0.0523(2) 0.0422(9) Uani 1 1 d . . .
H52A H 0.2841 0.4321 0.0077 0.051 Uiso 1 1 calc R . .
H52B H 0.4510 0.4431 0.0406 0.051 Uiso 1 1 calc R . .
C53 C 0.3188(4) 0.50439(13) 0.0416(2) 0.0363(8) Uani 1 1 d . . .
C54 C 0.2424(4) 0.52177(18) -0.0340(2) 0.0459(10) Uani 1 1 d . . .
H54 H 0.1998 0.4987 -0.0746 0.055 Uiso 1 1 calc R . .
C55 C 0.2280(4) 0.57217(17) -0.0505(3) 0.0486(10) Uani 1 1 d . . .
H55 H 0.1780 0.5832 -0.1027 0.058 Uiso 1 1 calc R . .
C56 C 0.2859(4) 0.60618(16) 0.0084(2) 0.0443(9) Uani 1 1 d . . .
H56 H 0.2748 0.6407 -0.0025 0.053 Uiso 1 1 calc R . .
C57 C 0.3607(4) 0.58961(15) 0.0840(2) 0.0385(8) Uani 1 1 d . . .
H57 H 0.4003 0.6131 0.1248 0.046 Uiso 1 1 calc R . .
C58 C 0.3790(3) 0.53925(13) 0.1013(2) 0.0326(7) Uani 1 1 d . . .
C59 C 0.4649(4) 0.52273(14) 0.1828(2) 0.0337(7) Uani 1 1 d . . .
H59A H 0.3960 0.5128 0.2281 0.040 Uiso 1 1 calc R . .
H59B H 0.5282 0.4940 0.1697 0.040 Uiso 1 1 calc R . .
C60 C 0.6359(4) 0.55301(13) 0.2914(2) 0.0339(7) Uani 1 1 d . . .
H60A H 0.6930 0.5219 0.2869 0.041 Uiso 1 1 calc R . .
H60B H 0.5698 0.5502 0.3410 0.041 Uiso 1 1 calc R . .
N11 N -0.0901(3) 0.42054(11) 0.27749(18) 0.0362(7) Uani 1 1 d . . .
N12 N 0.0081(3) 0.38443(11) 0.25789(18) 0.0335(6) Uani 1 1 d . . .
N21 N 0.2123(3) 0.46595(10) 0.33380(17) 0.0304(6) Uani 1 1 d . . .
N22 N 0.2427(3) 0.41905(10) 0.30801(17) 0.0294(6) Uani 1 1 d . . .
N31 N 0.9080(3) 0.55574(11) 0.40959(17) 0.0335(6) Uani 1 1 d . . .
N32 N 0.8224(3) 0.59567(10) 0.38587(17) 0.0312(6) Uani 1 1 d . . .
N41 N 0.9235(3) 0.56334(10) 0.20638(17) 0.0309(6) Uani 1 1 d . . .
N42 N 0.8357(3) 0.60163(10) 0.23016(17) 0.0288(6) Uani 1 1 d . . .
O1 O 0.3161(2) 0.43024(9) 0.13602(15) 0.0377(6) Uani 1 1 d . . .
O2 O 0.5531(3) 0.56290(9) 0.21262(15) 0.0392(6) Uani 1 1 d . . .
S1A S 0.5892(3) 0.7500 0.26999(18) 0.0625(8) Uani 0.828(4) 2 d SPD . 1
O11A O 0.5753(5) 0.70501(12) 0.3193(4) 0.0639(15) Uani 0.828(4) 1 d PD . 1
O12A O 0.699(3) 0.7500 0.2055(8) 0.093(2) Uani 0.828(4) 2 d SPD . 1
C61A C 0.4202(13) 0.7500 0.1968(5) 0.081(3) Uani 0.828(4) 2 d SPD . 1
F11A F 0.4177(7) 0.71057(13) 0.1452(3) 0.128(2) Uani 0.828(4) 1 d PD . 1
F12A F 0.3004(7) 0.7500 0.2413(4) 0.0924(18) Uani 0.828(4) 2 d SPD . 1
S1B S 0.6866(12) 0.7500 0.2871(6) 0.037(2) Uani 0.172(4) 2 d SPD . 2
O11B O 0.625(4) 0.7050(3) 0.321(2) 0.0639(15) Uani 0.172(4) 1 d PD . 2
O12B O 0.710(14) 0.7500 0.195(2) 0.093(2) Uani 0.172(4) 2 d SPD . 2
C61B C 0.874(3) 0.7500 0.3268(11) 0.036(7) Uani 0.172(4) 2 d SPD . 2
F11B F 0.9477(13) 0.7105(3) 0.3005(7) 0.046(4) Uiso 0.172(4) 1 d PD . 2
F12B F 0.887(2) 0.7500 0.4144(9) 0.054(5) Uiso 0.172(4) 2 d SPD . 2
S2 S 0.6331(2) 0.7480(4) 0.70953(12) 0.0455(6) Uani 0.50 1 d PD A -3
O21 O 0.6050(11) 0.7963(2) 0.7379(5) 0.066(2) Uani 0.50 1 d PD A -3
O22 O 0.7536(10) 0.7244(3) 0.7532(5) 0.102(3) Uani 0.50 1 d PD A -3
O23 O 0.5135(11) 0.7154(4) 0.6975(7) 0.108(4) Uani 0.50 1 d PD A -3
C62 C 0.6979(8) 0.7533(4) 0.6021(5) 0.070(2) Uiso 0.50 1 d PD A -3
F21 F 0.7323(9) 0.7116(3) 0.5655(5) 0.098(2) Uiso 0.50 1 d PD A -3
F22 F 0.6092(8) 0.7785(2) 0.5475(4) 0.0931(19) Uiso 0.50 1 d PD A -3
F23 F 0.8169(7) 0.7837(2) 0.5991(4) 0.0833(17) Uiso 0.50 1 d PD A -3
O3 O 0.3385(4) 0.59480(13) 0.4437(3) 0.0991(15) Uani 1 1 d D . .
C71 C 0.2291(6) 0.6300(2) 0.3195(3) 0.0769(15) Uani 1 1 d D . .
H71A H 0.2838 0.6527 0.2828 0.115 Uiso 1 1 calc R . .
H71B H 0.1246 0.6399 0.3188 0.115 Uiso 1 1 calc R . .
H71C H 0.2368 0.5962 0.2969 0.115 Uiso 1 1 calc R . .
C72 C 0.2920(4) 0.63185(15) 0.4094(3) 0.0489(10) Uani 1 1 d D . .
C73 C 0.2939(7) 0.67917(18) 0.4572(4) 0.0820(17) Uani 1 1 d D . .
H73A H 0.3238 0.6733 0.5185 0.123 Uiso 1 1 calc R . .
H73B H 0.1946 0.6939 0.4536 0.123 Uiso 1 1 calc R . .
H73C H 0.3644 0.7018 0.4313 0.123 Uiso 1 1 calc R . .
O4 O 0.8743(11) 0.6902(4) 0.9217(7) 0.117(3) Uiso 0.50 1 d PD B -4
C74 C 0.6214(13) 0.6937(5) 0.9513(10) 0.115(5) Uiso 0.50 1 d PD B -4
H74A H 0.5924 0.6777 0.8959 0.172 Uiso 0.50 1 calc PR B -4
H74B H 0.5514 0.7204 0.9630 0.172 Uiso 0.50 1 calc PR B -4
H74C H 0.6205 0.6693 0.9986 0.172 Uiso 0.50 1 calc PR B -4
C75 C 0.7675(12) 0.7139(5) 0.9463(8) 0.086(3) Uiso 0.50 1 d PD B -4
C76 C 0.815(2) 0.7643(6) 0.9745(13) 0.181(9) Uiso 0.50 1 d PD B -4
H76A H 0.8467 0.7636 1.0364 0.271 Uiso 0.50 1 calc PR B -4
H76B H 0.7315 0.7874 0.9660 0.271 Uiso 0.50 1 calc PR B -4
H76C H 0.8972 0.7753 0.9398 0.271 Uiso 0.50 1 calc PR B -4
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
N21 Ag1 N41 130.11(9) . 1_455
N21 Ag1 N31 115.29(9) . 1_455
N41 Ag1 N31 85.46(9) 1_455 1_455
N21 Ag1 N11 84.05(10) . .
N41 Ag1 N11 120.20(10) 1_455 .
N31 Ag1 N11 127.20(10) 1_455 .
N22 C1 N12 111.7(3) . .
N22 C1 C51 111.9(3) . .
N12 C1 C51 112.0(3) . .
N22 C1 H1 107.0 . .
N12 C1 H1 107.0 . .
C51 C1 H1 107.0 . .
N32 C2 N42 111.5(2) . .
N32 C2 C60 112.0(3) . .
N42 C2 C60 111.2(3) . .
N32 C2 H2 107.3 . .
N42 C2 H2 107.3 . .
C60 C2 H2 107.3 . .
N12 C11 C12 107.4(4) . .
N12 C11 H11 126.3 . .
C12 C11 H11 126.3 . .
C11 C12 C13 105.0(3) . .
C11 C12 H12 127.5 . .
C13 C12 H12 127.5 . .
N11 C13 C12 112.1(4) . .
N11 C13 H13 124.0 . .
C12 C13 H13 124.0 . .
N22 C21 C22 107.2(3) . .
N22 C21 H21 126.4 . .
C22 C21 H21 126.4 . .
C21 C22 C23 105.2(3) . .
C21 C22 H22 127.4 . .
C23 C22 H22 127.4 . .
N21 C23 C22 111.6(3) . .
N21 C23 H23 124.2 . .
C22 C23 H23 124.2 . .
N32 C31 C32 107.3(3) . .
N32 C31 H31 126.4 . .
C32 C31 H31 126.4 . .
C31 C32 C33 105.2(3) . .
C31 C32 H32 127.4 . .
C33 C32 H32 127.4 . .
N31 C33 C32 111.6(3) . .
N31 C33 H33 124.2 . .
C32 C33 H33 124.2 . .
N42 C41 C42 107.1(3) . .
N42 C41 H41 126.4 . .
C42 C41 H41 126.4 . .
C41 C42 C43 105.2(3) . .
C41 C42 H42 127.4 . .
C43 C42 H42 127.4 . .
N41 C43 C42 111.3(3) . .
N41 C43 H43 124.4 . .
C42 C43 H43 124.4 . .
O1 C51 C1 105.0(3) . .
O1 C51 H51A 110.7 . .
C1 C51 H51A 110.7 . .
O1 C51 H51B 110.7 . .
C1 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
O1 C52 C53 115.3(3) . .
O1 C52 H52A 108.5 . .
C53 C52 H52A 108.5 . .
O1 C52 H52B 108.5 . .
C53 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
C54 C53 C58 118.4(3) . .
C54 C53 C52 119.4(3) . .
C58 C53 C52 121.9(3) . .
C55 C54 C53 121.1(4) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C56 C55 C54 120.3(4) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C57 119.3(4) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
C56 C57 C58 121.4(4) . .
C56 C57 H57 119.3 . .
C58 C57 H57 119.3 . .
C57 C58 C53 119.3(3) . .
C57 C58 C59 119.9(3) . .
C53 C58 C59 120.8(3) . .
O2 C59 C58 107.7(3) . .
O2 C59 H59A 110.2 . .
C58 C59 H59A 110.2 . .
O2 C59 H59B 110.2 . .
C58 C59 H59B 110.2 . .
H59A C59 H59B 108.5 . .
O2 C60 C2 104.4(3) . .
O2 C60 H60A 110.9 . .
C2 C60 H60A 110.9 . .
O2 C60 H60B 110.9 . .
C2 C60 H60B 110.9 . .
H60A C60 H60B 108.9 . .
C13 N11 N12 104.4(3) . .
C13 N11 Ag1 133.8(3) . .
N12 N11 Ag1 120.90(19) . .
C11 N12 N11 111.1(3) . .
C11 N12 C1 126.8(3) . .
N11 N12 C1 122.0(3) . .
C23 N21 N22 104.6(3) . .
C23 N21 Ag1 130.4(2) . .
N22 N21 Ag1 121.84(19) . .
C21 N22 N21 111.4(3) . .
C21 N22 C1 126.9(3) . .
N21 N22 C1 121.4(3) . .
C33 N31 N32 104.2(3) . .
C33 N31 Ag1 128.7(2) . 1_655
N32 N31 Ag1 119.93(19) . 1_655
C31 N32 N31 111.7(3) . .
C31 N32 C2 126.6(3) . .
N31 N32 C2 121.5(3) . .
C43 N41 N42 105.2(3) . .
C43 N41 Ag1 130.3(2) . 1_655
N42 N41 Ag1 120.86(19) . 1_655
C41 N42 N41 111.1(3) . .
C41 N42 C2 127.4(3) . .
N41 N42 C2 121.3(3) . .
C51 O1 C52 114.5(3) . .
C59 O2 C60 113.6(3) . .
O12A S1A O11A 116.2(4) . 4_575
O12A S1A O11A 116.2(4) . .
O11A S1A O11A 115.2(5) 4_575 .
O12A S1A C61A 99.2(10) . .
O11A S1A C61A 103.3(3) 4_575 .
O11A S1A C61A 103.3(3) . .
F12A C61A F11A 108.6(7) . .
F12A C61A F11A 108.6(7) . 4_575
F11A C61A F11A 106.8(6) . 4_575
F12A C61A S1A 111.3(6) . .
F11A C61A S1A 110.7(6) . .
F11A C61A S1A 110.7(6) 4_575 .
O12B S1B O11B 115.4(16) . .
O12B S1B O11B 115.4(16) . 4_575
O11B S1B O11B 114.8(15) . 4_575
O11B S1B C61B 104.6(15) . .
O11B S1B C61B 104.6(15) 4_575 .
F11B C61B F11B 106.8(15) 4_575 .
F11B C61B F12B 106.3(12) 4_575 .
F11B C61B F12B 106.3(12) . .
F11B C61B S1B 112.3(11) 4_575 .
F11B C61B S1B 112.3(11) . .
F12B C61B S1B 112.4(15) . .
O23 S2 O21 118.5(7) . .
O23 S2 O22 110.7(10) . .
O21 S2 O22 114.9(7) . .
O23 S2 C62 102.2(6) . .
O21 S2 C62 106.6(7) . .
O22 S2 C62 101.4(5) . .
F21 C62 F22 108.7(7) . .
F21 C62 F23 107.7(7) . .
F22 C62 F23 97.2(7) . .
F21 C62 S2 115.2(8) . .
F22 C62 S2 114.4(6) . .
F23 C62 S2 112.0(6) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O3 C72 C71 119.8(4) . .
O3 C72 C73 120.6(5) . .
C71 C72 C73 119.5(4) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 H74A 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C75 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O4 C75 C74 123.7(12) . .
O4 C75 C76 110.3(11) . .
C74 C75 C76 125.9(13) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.269(3) .
Ag1 N41 2.290(3) 1_455
Ag1 N31 2.326(3) 1_455
Ag1 N11 2.335(3) .
C1 N22 1.454(4) .
C1 N12 1.460(4) .
C1 C51 1.521(5) .
C1 H1 1.0000 .
C2 N32 1.450(4) .
C2 N42 1.455(4) .
C2 C60 1.516(5) .
C2 H2 1.0000 .
C11 N12 1.351(5) .
C11 C12 1.366(6) .
C11 H11 0.9500 .
C12 C13 1.380(6) .
C12 H12 0.9500 .
C13 N11 1.333(4) .
C13 H13 0.9500 .
C21 N22 1.350(4) .
C21 C22 1.364(5) .
C21 H21 0.9500 .
C22 C23 1.389(5) .
C22 H22 0.9500 .
C23 N21 1.332(4) .
C23 H23 0.9500 .
C31 N32 1.342(4) .
C31 C32 1.368(5) .
C31 H31 0.9500 .
C32 C33 1.389(6) .
C32 H32 0.9500 .
C33 N31 1.334(4) .
C33 H33 0.9500 .
C41 N42 1.346(4) .
C41 C42 1.375(5) .
C41 H41 0.9500 .
C42 C43 1.389(5) .
C42 H42 0.9500 .
C43 N41 1.327(4) .
C43 H43 0.9500 .
C51 O1 1.401(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O1 1.426(4) .
C52 C53 1.499(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.404(5) .
C53 C58 1.406(5) .
C54 C55 1.389(6) .
C54 H54 0.9500 .
C55 C56 1.375(6) .
C55 H55 0.9500 .
C56 C57 1.391(5) .
C56 H56 0.9500 .
C57 C58 1.394(5) .
C57 H57 0.9500 .
C58 C59 1.508(4) .
C59 O2 1.410(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 O2 1.418(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
N11 N12 1.361(4) .
N21 N22 1.358(4) .
N31 N32 1.366(4) .
N31 Ag1 2.326(3) 1_655
N41 N42 1.362(4) .
N41 Ag1 2.290(3) 1_655
S1A O12A 1.433(12) .
S1A O11A 1.439(4) 4_575
S1A O11A 1.439(4) .
S1A C61A 1.854(11) .
C61A F12A 1.305(10) .
C61A F11A 1.326(5) .
C61A F11A 1.326(5) 4_575
S1B O12B 1.437(17) .
S1B O11B 1.443(11) .
S1B O11B 1.443(11) 4_575
S1B C61B 1.77(3) .
C61B F11B 1.329(11) 4_575
C61B F11B 1.329(11) .
C61B F12B 1.344(14) .
S2 O23 1.400(8) .
S2 O21 1.401(9) .
S2 O22 1.405(7) .
S2 C62 1.777(8) .
C62 F21 1.301(9) .
C62 F22 1.322(8) .
C62 F23 1.356(9) .
O3 C72 1.198(5) .
C71 C72 1.469(6) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.472(6) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O4 C75 1.231(11) .
C74 C75 1.433(12) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.485(13) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 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_4
N12 C11 C12 C13 0.3(5) . .
C11 C12 C13 N11 0.0(5) . .
N22 C21 C22 C23 -0.2(4) . .
C21 C22 C23 N21 -0.9(4) . .
N32 C31 C32 C33 0.1(4) . .
C31 C32 C33 N31 -0.1(4) . .
N42 C41 C42 C43 0.2(4) . .
C41 C42 C43 N41 0.1(4) . .
N22 C1 C51 O1 58.7(3) . .
N12 C1 C51 O1 -175.0(3) . .
O1 C52 C53 C54 -134.5(3) . .
O1 C52 C53 C58 51.4(4) . .
C58 C53 C54 C55 0.9(5) . .
C52 C53 C54 C55 -173.4(3) . .
C53 C54 C55 C56 -1.5(5) . .
C54 C55 C56 C57 0.9(5) . .
C55 C56 C57 C58 0.2(5) . .
C56 C57 C58 C53 -0.8(5) . .
C56 C57 C58 C59 178.2(3) . .
C54 C53 C58 C57 0.3(5) . .
C52 C53 C58 C57 174.4(3) . .
C54 C53 C58 C59 -178.7(3) . .
C52 C53 C58 C59 -4.6(5) . .
C57 C58 C59 O2 -19.3(4) . .
C53 C58 C59 O2 159.7(3) . .
N32 C2 C60 O2 174.2(2) . .
N42 C2 C60 O2 -60.3(3) . .
C12 C13 N11 N12 -0.2(4) . .
C12 C13 N11 Ag1 -168.5(3) . .
N21 Ag1 N11 C13 144.5(3) . .
N41 Ag1 N11 C13 -81.9(3) 1_455 .
N31 Ag1 N11 C13 27.2(4) 1_455 .
N21 Ag1 N11 N12 -22.2(2) . .
N41 Ag1 N11 N12 111.3(2) 1_455 .
N31 Ag1 N11 N12 -139.6(2) 1_455 .
C12 C11 N12 N11 -0.5(4) . .
C12 C11 N12 C1 -177.7(3) . .
C13 N11 N12 C11 0.4(4) . .
Ag1 N11 N12 C11 170.6(2) . .
C13 N11 N12 C1 177.8(3) . .
Ag1 N11 N12 C1 -12.0(4) . .
N22 C1 N12 C11 -119.8(4) . .
C51 C1 N12 C11 113.8(4) . .
N22 C1 N12 N11 63.2(4) . .
C51 C1 N12 N11 -63.1(4) . .
C22 C23 N21 N22 1.6(4) . .
C22 C23 N21 Ag1 161.0(2) . .
N41 Ag1 N21 C23 95.9(3) 1_455 .
N31 Ag1 N21 C23 -10.6(3) 1_455 .
N11 Ag1 N21 C23 -139.1(3) . .
N41 Ag1 N21 N22 -107.6(2) 1_455 .
N31 Ag1 N21 N22 145.9(2) 1_455 .
N11 Ag1 N21 N22 17.4(2) . .
C22 C21 N22 N21 1.2(4) . .
C22 C21 N22 C1 175.2(3) . .
C23 N21 N22 C21 -1.7(3) . .
Ag1 N21 N22 C21 -163.4(2) . .
C23 N21 N22 C1 -176.0(3) . .
Ag1 N21 N22 C1 22.3(4) . .
N12 C1 N22 C21 116.4(3) . .
C51 C1 N22 C21 -117.2(3) . .
N12 C1 N22 N21 -70.2(4) . .
C51 C1 N22 N21 56.3(4) . .
C32 C33 N31 N32 0.0(4) . .
C32 C33 N31 Ag1 149.7(3) . 1_655
C32 C31 N32 N31 -0.2(4) . .
C32 C31 N32 C2 -174.0(3) . .
C33 N31 N32 C31 0.1(4) . .
Ag1 N31 N32 C31 -152.9(2) 1_655 .
C33 N31 N32 C2 174.3(3) . .
Ag1 N31 N32 C2 21.3(4) 1_655 .
N42 C2 N32 C31 103.4(4) . .
C60 C2 N32 C31 -131.2(3) . .
N42 C2 N32 N31 -69.8(4) . .
C60 C2 N32 N31 55.5(4) . .
C42 C43 N41 N42 -0.4(4) . .
C42 C43 N41 Ag1 -158.4(3) . 1_655
C42 C41 N42 N41 -0.5(4) . .
C42 C41 N42 C2 -177.0(3) . .
C43 N41 N42 C41 0.5(4) . .
Ag1 N41 N42 C41 161.1(2) 1_655 .
C43 N41 N42 C2 177.3(3) . .
Ag1 N41 N42 C2 -22.2(4) 1_655 .
N32 C2 N42 C41 -113.2(4) . .
C60 C2 N42 C41 121.0(4) . .
N32 C2 N42 N41 70.6(4) . .
C60 C2 N42 N41 -55.2(4) . .
C1 C51 O1 C52 169.3(3) . .
C53 C52 O1 C51 73.1(4) . .
C58 C59 O2 C60 177.6(3) . .
C2 C60 O2 C59 171.3(3) . .
O12A S1A C61A F12A 180.0 . .
O11A S1A C61A F12A -60.1(2) 4_575 .
O11A S1A C61A F12A 60.1(2) . .
O12A S1A C61A F11A 59.1(5) . .
O11A S1A C61A F11A 179.0(5) 4_575 .
O11A S1A C61A F11A -60.7(6) . .
O12A S1A C61A F11A -59.1(5) . 4_575
O11A S1A C61A F11A 60.7(6) 4_575 4_575
O11A S1A C61A F11A -179.0(5) . 4_575
O12B S1B C61B F11B 60.2(9) . 4_575
O11B S1B C61B F11B 179.7(12) . 4_575
O11B S1B C61B F11B -59.3(14) 4_575 4_575
O12B S1B C61B F11B -60.2(9) . .
O11B S1B C61B F11B 59.3(14) . .
O11B S1B C61B F11B -179.7(12) 4_575 .
O12B S1B C61B F12B 180.000(5) . .
O11B S1B C61B F12B -60.5(10) . .
O11B S1B C61B F12B 60.5(10) 4_575 .
O23 S2 C62 F21 -56.1(9) . .
O21 S2 C62 F21 178.9(7) . .
O22 S2 C62 F21 58.3(9) . .
O23 S2 C62 F22 71.0(10) . .
O21 S2 C62 F22 -54.0(9) . .
O22 S2 C62 F22 -174.6(8) . .
O23 S2 C62 F23 -179.6(8) . .
O21 S2 C62 F23 55.3(8) . .
O22 S2 C62 F23 -65.2(10) . .
