#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008558.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_7008558
loop_
_publ_author_name
'Aakeröy, Christer B'
'Desper, John'
'Smith, Michelle M.'
'Urbina, Joaquin F.'
_publ_section_title
;
 [(Benzimidazol-1-yl)methyl]benzamides as bifunctional reagents for
 reliable inorganic-organic supramolecular synthesis.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2462
_journal_page_last               2470
_journal_paper_doi               10.1039/b504420k
_journal_year                    2005
_chemical_formula_moiety
;
(C16 H15 N3 O)2 (Ag B F4)
;
_chemical_formula_sum            'C32 H30 Ag B F4 N6 O2'
_chemical_formula_weight         725.30
_chemical_name_common
;bis(3-((2-methylbenzimidazol-1-yl)methyl)benzamide) silver(i)
BF4
;
_chemical_name_systematic
;
bis{3-[(2-methylbenzimidazol-1-yl)methyl]benzamide} silver(I) BF4
;
_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                109.136(13)
_cell_angle_beta                 114.266(8)
_cell_angle_gamma                92.310(14)
_cell_formula_units_Z            2
_cell_length_a                   11.666(2)
_cell_length_b                   12.237(2)
_cell_length_c                   13.013(2)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.40
_cell_volume                     1566.6(5)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  '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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11253
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0385
_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)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4777
_reflns_number_total             6860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504420k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008558
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
B1A B 0.4352(6) 0.2794(5) 0.5017(5) 0.0434(10) Uani 0.842(5) 1 d PD A 1
F11 F 0.5500(3) 0.3441(3) 0.5376(2) 0.1008(17) Uani 0.842(5) 1 d PD A 1
F12 F 0.3597(4) 0.2471(3) 0.3782(2) 0.0668(10) Uani 0.842(5) 1 d PD A 1
F13 F 0.3744(3) 0.3446(4) 0.5621(3) 0.1098(16) Uani 0.842(5) 1 d PD A 1
F14 F 0.4509(4) 0.1851(3) 0.5325(3) 0.1021(14) Uani 0.842(5) 1 d PD A 1
B1B B 0.439(2) 0.2800(17) 0.491(2) 0.0434(10) Uani 0.158(5) 1 d PD A 2
F15 F 0.4606(14) 0.3982(9) 0.5337(11) 0.049(4) Uiso 0.158(5) 1 d PD A 2
F16 F 0.4068(17) 0.2300(16) 0.3716(13) 0.061(6) Uiso 0.158(5) 1 d PD A 2
F17 F 0.3519(14) 0.2412(14) 0.5194(14) 0.074(5) Uiso 0.158(5) 1 d PD A 2
F18 F 0.5460(15) 0.2450(15) 0.5473(14) 0.082(6) Uiso 0.158(5) 1 d PD A 2
Ag1 Ag 0.90278(2) 0.23978(2) 0.47421(2) 0.04014(9) Uani 1 1 d . . .
N11 N 0.7875(2) 0.45530(19) 0.2687(2) 0.0314(5) Uani 1 1 d . . .
C12 C 0.7670(3) 0.3737(2) 0.3118(2) 0.0316(6) Uani 1 1 d . . .
N13 N 0.8735(2) 0.34063(19) 0.3672(2) 0.0312(5) Uani 1 1 d . . .
C14 C 0.9697(3) 0.4032(2) 0.3602(2) 0.0284(6) Uani 1 1 d . . .
C15 C 1.0989(3) 0.4029(3) 0.4051(3) 0.0376(7) Uani 1 1 d . . .
H15 H 1.1357 0.3544 0.4477 0.045 Uiso 1 1 calc R . .
C16 C 1.1713(3) 0.4762(3) 0.3849(3) 0.0444(8) Uani 1 1 d . . .
H16 H 1.2602 0.4791 0.4156 0.053 Uiso 1 1 calc R . .
C17 C 1.1176(3) 0.5463(3) 0.3207(3) 0.0467(8) Uani 1 1 d . . .
H17 H 1.1708 0.5944 0.3076 0.056 Uiso 1 1 calc R . .
C18 C 0.9886(3) 0.5476(2) 0.2753(3) 0.0399(7) Uani 1 1 d . . .
H18 H 0.9521 0.5954 0.2318 0.048 Uiso 1 1 calc R . .
C19 C 0.9158(3) 0.4746(2) 0.2973(2) 0.0297(6) Uani 1 1 d . . .
C20 C 0.6416(3) 0.3292(3) 0.2999(3) 0.0484(8) Uani 1 1 d . . .
H20A H 0.5772 0.3063 0.2161 0.073 Uiso 1 1 calc R . .
H20B H 0.6184 0.3907 0.3527 0.073 Uiso 1 1 calc R . .
H20C H 0.6463 0.2612 0.3231 0.073 Uiso 1 1 calc R . .
C21 C 0.6653(3) 0.5290(2) -0.0921(3) 0.0319(6) Uani 1 1 d . . .
C22 C 0.6827(3) 0.5619(2) 0.0265(3) 0.0325(7) Uani 1 1 d . . .
H22 H 0.7009 0.6425 0.0754 0.039 Uiso 1 1 calc R . .
C23 C 0.6737(3) 0.4783(2) 0.0739(3) 0.0334(7) Uani 1 1 d . . .
C24 C 0.6453(3) 0.3593(3) 0.0004(3) 0.0442(8) Uani 1 1 d . . .
H24 H 0.6375 0.3013 0.0312 0.053 Uiso 1 1 calc R . .
C25 C 0.6286(3) 0.3263(3) -0.1174(3) 0.0505(9) Uani 1 1 d . . .
H25 H 0.6098 0.2456 -0.1665 0.061 Uiso 1 1 calc R . .
C26 C 0.6390(3) 0.4096(3) -0.1640(3) 0.0430(8) Uani 1 1 d . . .
H26 H 0.6284 0.3861 -0.2443 0.052 Uiso 1 1 calc R . .
C27 C 0.6757(3) 0.6240(3) -0.1376(3) 0.0347(7) Uani 1 1 d . . .
N27 N 0.6373(3) 0.5912(3) -0.2567(3) 0.0466(7) Uani 1 1 d . . .
H27A H 0.637(3) 0.651(3) -0.284(3) 0.056 Uiso 1 1 d . . .
H27B H 0.599(3) 0.519(3) -0.307(3) 0.056 Uiso 1 1 d . . .
O27 O 0.7166(2) 0.72704(17) -0.0687(2) 0.0486(6) Uani 1 1 d . . .
C28 C 0.6944(3) 0.5144(3) 0.2036(3) 0.0405(7) Uani 1 1 d . . .
H28A H 0.7251 0.6002 0.2454 0.049 Uiso 1 1 calc R . .
H28B H 0.6125 0.4945 0.2042 0.049 Uiso 1 1 calc R . .
N31 N 0.9525(2) 0.02955(19) 0.6869(2) 0.0306(5) Uani 1 1 d . . .
C32 C 0.8852(3) 0.0915(2) 0.6224(3) 0.0355(7) Uani 1 1 d . . .
N33 N 0.9547(2) 0.14444(18) 0.5875(2) 0.0321(5) Uani 1 1 d . . .
C34 C 1.0743(3) 0.1170(2) 0.6327(2) 0.0295(6) Uani 1 1 d . . .
C35 C 1.1832(3) 0.1490(3) 0.6239(3) 0.0393(7) Uani 1 1 d . . .
H35 H 1.1841 0.1969 0.5806 0.047 Uiso 1 1 calc R . .
C36 C 1.2906(3) 0.1086(3) 0.6804(3) 0.0488(9) Uani 1 1 d . . .
H36 H 1.3666 0.1301 0.6766 0.059 Uiso 1 1 calc R . .
C37 C 1.2887(3) 0.0369(3) 0.7430(3) 0.0503(9) Uani 1 1 d . . .
H37 H 1.3638 0.0105 0.7806 0.060 Uiso 1 1 calc R . .
C38 C 1.1810(3) 0.0031(3) 0.7517(3) 0.0398(7) Uani 1 1 d . . .
H38 H 1.1800 -0.0463 0.7935 0.048 Uiso 1 1 calc R . .
C39 C 1.0746(3) 0.0449(2) 0.6964(2) 0.0303(6) Uani 1 1 d . . .
C40 C 0.7510(3) 0.0992(3) 0.5972(3) 0.0518(9) Uani 1 1 d . . .
H40A H 0.7151 0.1322 0.5351 0.078 Uiso 1 1 calc R . .
H40B H 0.7486 0.1496 0.6711 0.078 Uiso 1 1 calc R . .
H40C H 0.7010 0.0209 0.5688 0.078 Uiso 1 1 calc R . .
C41 C 0.7770(3) 0.0728(2) 0.9686(2) 0.0274(6) Uani 1 1 d . . .
C42 C 0.7899(3) 0.0054(2) 0.8661(2) 0.0291(6) Uani 1 1 d . . .
H42 H 0.7265 -0.0616 0.8067 0.035 Uiso 1 1 calc R . .
C43 C 0.8950(3) 0.0365(2) 0.8511(2) 0.0302(6) Uani 1 1 d . . .
C44 C 0.9879(3) 0.1349(2) 0.9388(3) 0.0358(7) Uani 1 1 d . . .
H44 H 1.0605 0.1558 0.9296 0.043 Uiso 1 1 calc R . .
C45 C 0.9748(3) 0.2028(3) 1.0401(3) 0.0394(7) Uani 1 1 d . . .
H45 H 1.0383 0.2698 1.0994 0.047 Uiso 1 1 calc R . .
C46 C 0.8696(3) 0.1727(2) 1.0541(3) 0.0324(6) Uani 1 1 d . . .
H46 H 0.8601 0.2202 1.1222 0.039 Uiso 1 1 calc R . .
C47 C 0.6632(3) 0.0429(2) 0.9849(2) 0.0287(6) Uani 1 1 d . . .
N47 N 0.6034(3) -0.0692(2) 0.9332(3) 0.0363(6) Uani 1 1 d . . .
H47A H 0.541(3) -0.086(3) 0.939(3) 0.044 Uiso 1 1 d . . .
H47B H 0.641(3) -0.120(3) 0.914(3) 0.044 Uiso 1 1 d . . .
O47 O 0.6266(2) 0.12081(16) 1.04459(19) 0.0400(5) Uani 1 1 d . . .
C48 C 0.9054(3) -0.0394(2) 0.7395(3) 0.0354(7) Uani 1 1 d . . .
H48A H 0.9637 -0.0925 0.7607 0.042 Uiso 1 1 calc R . .
H48B H 0.8208 -0.0882 0.6783 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
F14 B1A F11 109.8(5) . . ?
F14 B1A F13 106.8(4) . . ?
F11 B1A F13 109.0(5) . . ?
F14 B1A F12 111.5(4) . . ?
F11 B1A F12 111.0(4) . . ?
F13 B1A F12 108.6(5) . . ?
F18 B1B F15 109.6(16) . . ?
F18 B1B F16 105.9(15) . . ?
F15 B1B F16 113.9(16) . . ?
F18 B1B F17 106.2(16) . . ?
F15 B1B F17 108.2(15) . . ?
F16 B1B F17 112.7(17) . . ?
N13 Ag1 N33 173.38(9) . . ?
C12 N11 C19 107.3(2) . . ?
C12 N11 C28 128.1(3) . . ?
C19 N11 C28 124.6(2) . . ?
N13 C12 N11 111.6(3) . . ?
N13 C12 C20 124.2(3) . . ?
N11 C12 C20 124.2(3) . . ?
C12 N13 C14 106.6(2) . . ?
C12 N13 Ag1 127.3(2) . . ?
C14 N13 Ag1 125.10(18) . . ?
C15 C14 N13 130.2(3) . . ?
C15 C14 C19 121.4(3) . . ?
N13 C14 C19 108.4(2) . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 116.2(3) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
N11 C19 C18 132.1(3) . . ?
N11 C19 C14 106.1(2) . . ?
C18 C19 C14 121.7(3) . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C27 118.1(2) . . ?
C26 C21 C27 122.6(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C28 120.9(3) . . ?
C24 C23 C28 120.1(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
O27 C27 N27 121.7(3) . . ?
O27 C27 C21 121.2(3) . . ?
N27 C27 C21 117.0(3) . . ?
C27 N27 H27A 116(2) . . ?
C27 N27 H27B 122(2) . . ?
H27A N27 H27B 122(3) . . ?
N11 C28 C23 111.3(2) . . ?
N11 C28 H28A 109.4 . . ?
C23 C28 H28A 109.4 . . ?
N11 C28 H28B 109.4 . . ?
C23 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C32 N31 C39 107.7(2) . . ?
C32 N31 C48 126.3(3) . . ?
C39 N31 C48 126.0(2) . . ?
N33 C32 N31 111.7(3) . . ?
N33 C32 C40 125.2(3) . . ?
N31 C32 C40 123.1(3) . . ?
C32 N33 C34 106.4(2) . . ?
C32 N33 Ag1 130.3(2) . . ?
C34 N33 Ag1 123.17(18) . . ?
C35 C34 N33 130.9(3) . . ?
C35 C34 C39 120.2(3) . . ?
N33 C34 C39 108.9(2) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35 C36 C37 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 116.8(3) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C38 C39 N31 132.4(3) . . ?
C38 C39 C34 122.2(3) . . ?
N31 C39 C34 105.4(3) . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 C47 119.4(2) . . ?
C42 C41 C47 121.2(2) . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 C48 118.5(2) . . ?
C44 C43 C48 122.0(3) . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O47 C47 N47 122.1(3) . . ?
O47 C47 C41 120.2(2) . . ?
N47 C47 C41 117.7(2) . . ?
C47 N47 H47A 118(2) . . ?
C47 N47 H47B 119(2) . . ?
H47A N47 H47B 120(3) . . ?
N31 C48 C43 112.7(2) . . ?
N31 C48 H48A 109.0 . . ?
C43 C48 H48A 109.0 . . ?
N31 C48 H48B 109.0 . . ?
C43 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
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
B1A F14 1.337(6) . ?
B1A F11 1.340(6) . ?
B1A F13 1.360(6) . ?
B1A F12 1.381(6) . ?
B1B F18 1.332(19) . ?
B1B F15 1.339(18) . ?
B1B F16 1.340(18) . ?
B1B F17 1.340(18) . ?
Ag1 N13 2.085(2) . ?
Ag1 N33 2.086(2) . ?
N11 C12 1.351(3) . ?
N11 C19 1.375(4) . ?
N11 C28 1.459(4) . ?
C12 N13 1.313(4) . ?
C12 C20 1.468(4) . ?
N13 C14 1.384(3) . ?
C14 C15 1.376(4) . ?
C14 C19 1.386(4) . ?
C15 C16 1.365(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9400 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.384(4) . ?
C21 C26 1.391(4) . ?
C21 C27 1.488(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.390(4) . ?
C23 C28 1.507(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.370(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 O27 1.217(3) . ?
C27 N27 1.330(4) . ?
N27 H27A 0.92(3) . ?
N27 H27B 0.87(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
N31 C32 1.349(4) . ?
N31 C39 1.378(4) . ?
N31 C48 1.460(3) . ?
C32 N33 1.317(4) . ?
C32 C40 1.476(4) . ?
N33 C34 1.378(4) . ?
C34 C35 1.374(4) . ?
C34 C39 1.394(4) . ?
C35 C36 1.372(5) . ?
C35 H35 0.9400 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.367(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.370(4) . ?
C38 H38 0.9400 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C46 1.383(4) . ?
C41 C42 1.392(4) . ?
C41 C47 1.479(4) . ?
C42 C43 1.375(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.380(4) . ?
C43 C48 1.503(4) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.366(4) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 O47 1.230(3) . ?
C47 N47 1.324(3) . ?
N47 H47A 0.78(3) . ?
N47 H47B 0.80(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N27 H27B F11 0.87(3) 2.26(3) 3.090(4) 160(3) 1_554
N27 H27B F15 0.87(3) 2.03(4) 2.834(12) 152(3) 1_554
N27 H27A F12 0.92(3) 2.02(4) 2.918(4) 166(3) 2_665
N27 H27A F16 0.92(3) 2.08(4) 2.982(18) 167(3) 2_665
N47 H47A O47 0.78(3) 2.10(3) 2.881(3) 177(3) 2_657
N47 H47B O27 0.80(3) 2.14(3) 2.866(3) 149(3) 1_546
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
C19 N11 C12 N13 0.8(3) . . . . ?
C28 N11 C12 N13 -179.2(2) . . . . ?
C19 N11 C12 C20 179.8(3) . . . . ?
C28 N11 C12 C20 -0.2(4) . . . . ?
N11 C12 N13 C14 -0.2(3) . . . . ?
C20 C12 N13 C14 -179.2(3) . . . . ?
N11 C12 N13 Ag1 168.95(17) . . . . ?
C20 C12 N13 Ag1 -10.1(4) . . . . ?
C12 N13 C14 C15 178.9(3) . . . . ?
Ag1 N13 C14 C15 9.5(4) . . . . ?
C12 N13 C14 C19 -0.5(3) . . . . ?
Ag1 N13 C14 C19 -169.91(17) . . . . ?
N13 C14 C15 C16 -179.2(3) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C12 N11 C19 C18 179.7(3) . . . . ?
C28 N11 C19 C18 -0.3(5) . . . . ?
C12 N11 C19 C14 -1.0(3) . . . . ?
C28 N11 C19 C14 179.0(2) . . . . ?
C17 C18 C19 N11 178.4(3) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?
C15 C14 C19 N11 -178.5(2) . . . . ?
N13 C14 C19 N11 0.9(3) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
N13 C14 C19 C18 -179.7(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C27 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C21 C22 C23 C28 179.2(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C28 C23 C24 C25 -178.9(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C27 C21 C26 C25 -178.9(3) . . . . ?
C22 C21 C27 O27 10.7(4) . . . . ?
C26 C21 C27 O27 -169.4(3) . . . . ?
C22 C21 C27 N27 -168.8(3) . . . . ?
C26 C21 C27 N27 11.2(4) . . . . ?
C12 N11 C28 C23 -113.1(3) . . . . ?
C19 N11 C28 C23 66.9(3) . . . . ?
C22 C23 C28 N11 -128.8(3) . . . . ?
C24 C23 C28 N11 51.1(4) . . . . ?
C39 N31 C32 N33 1.1(3) . . . . ?
C48 N31 C32 N33 179.9(2) . . . . ?
C39 N31 C32 C40 -177.9(3) . . . . ?
C48 N31 C32 C40 1.0(4) . . . . ?
N31 C32 N33 C34 -0.7(3) . . . . ?
C40 C32 N33 C34 178.2(3) . . . . ?
N31 C32 N33 Ag1 174.02(17) . . . . ?
C40 C32 N33 Ag1 -7.0(4) . . . . ?
C32 N33 C34 C35 -179.8(3) . . . . ?
Ag1 N33 C34 C35 5.0(4) . . . . ?
C32 N33 C34 C39 0.1(3) . . . . ?
Ag1 N33 C34 C39 -175.11(17) . . . . ?
N33 C34 C35 C36 179.3(3) . . . . ?
C39 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 N31 -180.0(3) . . . . ?
C37 C38 C39 C34 0.9(4) . . . . ?
C32 N31 C39 C38 179.8(3) . . . . ?
C48 N31 C39 C38 0.9(5) . . . . ?
C32 N31 C39 C34 -0.9(3) . . . . ?
C48 N31 C39 C34 -179.8(2) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
N33 C34 C39 C38 179.9(3) . . . . ?
C35 C34 C39 N31 -179.6(2) . . . . ?
N33 C34 C39 N31 0.5(3) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
C47 C41 C42 C43 178.3(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C41 C42 C43 C48 179.5(2) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C48 C43 C44 C45 179.8(3) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C41 1.4(5) . . . . ?
C42 C41 C46 C45 -2.2(4) . . . . ?
C47 C41 C46 C45 -179.2(3) . . . . ?
C46 C41 C47 O47 25.2(4) . . . . ?
C42 C41 C47 O47 -151.8(3) . . . . ?
C46 C41 C47 N47 -155.0(3) . . . . ?
C42 C41 C47 N47 28.1(4) . . . . ?
C32 N31 C48 C43 -74.7(4) . . . . ?
C39 N31 C48 C43 104.0(3) . . . . ?
C42 C43 C48 N31 139.3(3) . . . . ?
C44 C43 C48 N31 -41.4(4) . . . . ?
