#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205512.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_7205512
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Luminescent silver(i) coordination networks based on
 bis-(3,5-dimethylpyrazolyl)naphthalene ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1432
_journal_paper_doi               10.1039/c0ce00690d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C78 H90 Ag2 N20 O6'
_chemical_formula_weight         1619.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.356(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.899(10)
_cell_length_b                   11.673(6)
_cell_length_c                   18.918(11)
_cell_measurement_reflns_used    7028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.44
_cell_volume                     3692(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34388
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8725
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0337
_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)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                6245
_reflns_number_total             8725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00690D.TXT
_cod_data_source_block           imw1173p21c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.779169(11) 0.278380(17) 0.513271(10) 0.01970(6) Uani 1 1 d . . .
N111 N 0.70352(11) 0.45280(17) 0.39006(10) 0.0153(4) Uani 1 1 d . . .
N112 N 0.77173(11) 0.42614(17) 0.43346(10) 0.0168(4) Uani 1 1 d . . .
C113 C 0.82843(14) 0.4867(2) 0.40859(13) 0.0174(5) Uani 1 1 d . . .
C114 C 0.79648(14) 0.5525(2) 0.35073(13) 0.0184(5) Uani 1 1 d . . .
H114 H 0.8246 0.6031 0.3239 0.022 Uiso 1 1 calc R . .
C115 C 0.71625(14) 0.5301(2) 0.33997(12) 0.0174(5) Uani 1 1 d . . .
C116 C 0.91309(14) 0.4782(2) 0.44324(14) 0.0234(6) Uani 1 1 d . . .
H11A H 0.9182 0.4159 0.4783 0.035 Uiso 1 1 calc R . .
H11B H 0.9293 0.5505 0.4673 0.035 Uiso 1 1 calc R . .
H11C H 0.9475 0.4624 0.4069 0.035 Uiso 1 1 calc R . .
C117 C 0.65091(14) 0.5749(2) 0.28718(13) 0.0243(6) Uani 1 1 d . . .
H11F H 0.6141 0.6198 0.3117 0.036 Uiso 1 1 calc R . .
H11D H 0.6219 0.5108 0.2619 0.036 Uiso 1 1 calc R . .
H11E H 0.6732 0.6237 0.2528 0.036 Uiso 1 1 calc R . .
C118 C 0.62788(13) 0.4121(2) 0.40656(12) 0.0161(5) Uani 1 1 d . . .
H11G H 0.6350 0.3341 0.4271 0.019 Uiso 1 1 calc R . .
H11H H 0.5895 0.4070 0.3619 0.019 Uiso 1 1 calc R . .
C121 C 0.59366(13) 0.4888(2) 0.45850(12) 0.0147(5) Uani 1 1 d . . .
C122 C 0.63437(14) 0.5807(2) 0.48839(13) 0.0176(5) Uani 1 1 d . . .
H122 H 0.6863 0.5964 0.4773 0.021 Uiso 1 1 calc R . .
C123 C 0.51661(13) 0.4634(2) 0.47621(12) 0.0141(5) Uani 1 1 d . . .
C131 C 0.39856(14) 0.3469(2) 0.46472(13) 0.0198(5) Uani 1 1 d . . .
H131 H 0.3690 0.2826 0.4446 0.024 Uiso 1 1 calc R . .
C132 C 0.47241(14) 0.3680(2) 0.44785(12) 0.0174(5) Uani 1 1 d . . .
H132 H 0.4945 0.3176 0.4165 0.021 Uiso 1 1 calc R . .
N211 N 0.74172(11) 0.01760(17) 0.45228(11) 0.0181(4) Uani 1 1 d . . .
N212 N 0.78380(11) 0.11589(17) 0.44954(10) 0.0177(4) Uani 1 1 d . . .
C213 C 0.82596(14) 0.1010(2) 0.39607(13) 0.0196(5) Uani 1 1 d . . .
C214 C 0.81007(14) -0.0051(2) 0.36475(14) 0.0232(6) Uani 1 1 d . . .
H214 H 0.8323 -0.0360 0.3256 0.028 Uiso 1 1 calc R . .
C215 C 0.75616(14) -0.0564(2) 0.40136(14) 0.0228(6) Uani 1 1 d . . .
C216 C 0.88211(15) 0.1901(2) 0.37811(14) 0.0251(6) Uani 1 1 d . . .
H21A H 0.8551 0.2646 0.3743 0.038 Uiso 1 1 calc R . .
H21B H 0.8998 0.1713 0.3324 0.038 Uiso 1 1 calc R . .
H21C H 0.9285 0.1934 0.4157 0.038 Uiso 1 1 calc R . .
C217 C 0.71794(17) -0.1704(2) 0.39315(17) 0.0362(7) Uani 1 1 d . . .
H21D H 0.7312 -0.2138 0.4376 0.054 Uiso 1 1 calc R . .
H21E H 0.7375 -0.2118 0.3541 0.054 Uiso 1 1 calc R . .
H21F H 0.6598 -0.1612 0.3823 0.054 Uiso 1 1 calc R . .
C218 C 0.68727(13) 0.0027(2) 0.50366(13) 0.0195(5) Uani 1 1 d . . .
H21G H 0.7021 0.0569 0.5437 0.023 Uiso 1 1 calc R . .
H21H H 0.6933 -0.0759 0.5233 0.023 Uiso 1 1 calc R . .
C221 C 0.60080(14) 0.0219(2) 0.47293(13) 0.0174(5) Uani 1 1 d . . .
C222 C 0.54074(13) -0.0085(2) 0.51448(13) 0.0162(5) Uani 1 1 d . . .
C231 C 0.55870(14) -0.0547(2) 0.58353(13) 0.0179(5) Uani 1 1 d . . .
H231 H 0.6130 -0.0656 0.6037 0.022 Uiso 1 1 calc R . .
C232 C 0.49993(14) -0.0840(2) 0.62190(13) 0.0201(5) Uani 1 1 d . . .
H232 H 0.5134 -0.1157 0.6683 0.024 Uiso 1 1 calc R . .
C233 C 0.41958(14) -0.0677(2) 0.59336(13) 0.0188(5) Uani 1 1 d . . .
H233 H 0.3788 -0.0888 0.6206 0.023 Uiso 1 1 calc R . .
N311 N 0.91925(11) 0.24048(17) 0.64609(10) 0.0174(4) Uani 1 1 d . . .
N312 N 0.87273(12) 0.32091(18) 0.60867(10) 0.0184(4) Uani 1 1 d . . .
C313 C 0.89000(14) 0.4182(2) 0.64342(13) 0.0189(5) Uani 1 1 d . . .
C314 C 0.94782(15) 0.3995(2) 0.70213(13) 0.0220(6) Uani 1 1 d . . .
H314 H 0.9706 0.4554 0.7356 0.026 Uiso 1 1 calc R . .
C315 C 0.96569(14) 0.2864(2) 0.70270(12) 0.0202(5) Uani 1 1 d . . .
C316 C 0.84993(16) 0.5266(2) 0.61787(14) 0.0263(6) Uani 1 1 d . . .
H31A H 0.8881 0.5761 0.5980 0.039 Uiso 1 1 calc R . .
H31B H 0.8305 0.5656 0.6579 0.039 Uiso 1 1 calc R . .
H31C H 0.8047 0.5096 0.5808 0.039 Uiso 1 1 calc R . .
C317 C 1.02141(16) 0.2176(2) 0.75272(15) 0.0315(6) Uani 1 1 d . . .
H31D H 0.9914 0.1595 0.7752 0.047 Uiso 1 1 calc R . .
H31E H 1.0497 0.2677 0.7896 0.047 Uiso 1 1 calc R . .
H31F H 1.0602 0.1799 0.7266 0.047 Uiso 1 1 calc R . .
C318 C 0.91941(14) 0.1257(2) 0.61856(13) 0.0187(5) Uani 1 1 d . . .
H31G H 0.8646 0.1056 0.5959 0.022 Uiso 1 1 calc R . .
H31H H 0.9348 0.0720 0.6587 0.022 Uiso 1 1 calc R . .
C321 C 0.97626(14) 0.1109(2) 0.56438(13) 0.0181(5) Uani 1 1 d . . .
C322 C 1.02851(14) 0.1949(2) 0.55217(13) 0.0213(6) Uani 1 1 d . . .
H322 H 1.0301 0.2644 0.5784 0.026 Uiso 1 1 calc R . .
C323 C 1.07993(14) 0.1797(2) 0.50132(13) 0.0203(5) Uani 1 1 d . . .
H323 H 1.1160 0.2392 0.4935 0.024 Uiso 1 1 calc R . .
C324 C 1.07910(14) 0.0821(2) 0.46332(13) 0.0190(5) Uani 1 1 d . . .
H324 H 1.1144 0.0733 0.4290 0.023 Uiso 1 1 calc R . .
C325 C 1.02610(14) -0.0069(2) 0.47432(13) 0.0168(5) Uani 1 1 d . . .
N411 N 0.66007(13) 0.27097(19) 0.56993(11) 0.0256(5) Uani 1 1 d . . .
C412 C 0.60202(15) 0.2617(2) 0.59197(13) 0.0212(5) Uani 1 1 d . . .
C413 C 0.52758(15) 0.2508(2) 0.62092(15) 0.0286(6) Uani 1 1 d . . .
H41A H 0.5391 0.2352 0.6723 0.043 Uiso 1 1 calc R . .
H41B H 0.4962 0.1876 0.5970 0.043 Uiso 1 1 calc R . .
H41C H 0.4971 0.3223 0.6130 0.043 Uiso 1 1 calc R . .
N11S N 0.65327(17) 0.2298(2) 0.27891(13) 0.0412(6) Uani 1 1 d . . .
C12S C 0.70187(17) 0.2747(3) 0.25474(14) 0.0287(6) Uani 1 1 d . . .
C13S C 0.76314(17) 0.3314(3) 0.22163(16) 0.0394(8) Uani 1 1 d . . .
H13A H 0.7837 0.2786 0.1884 0.059 Uiso 1 1 calc R . .
H13B H 0.8069 0.3550 0.2585 0.059 Uiso 1 1 calc R . .
H13C H 0.7403 0.3991 0.1955 0.059 Uiso 1 1 calc R . .
N21S N 0.46805(17) 0.4018(3) 0.25997(15) 0.0603(9) Uani 1 1 d . . .
C22S C 0.40978(18) 0.4296(3) 0.27659(15) 0.0374(7) Uani 1 1 d . . .
C23S C 0.33518(17) 0.4652(3) 0.29794(17) 0.0377(7) Uani 1 1 d . . .
H23A H 0.3025 0.3976 0.3041 0.057 Uiso 1 1 calc R . .
H23B H 0.3065 0.5149 0.2611 0.057 Uiso 1 1 calc R . .
H23C H 0.3458 0.5072 0.3432 0.057 Uiso 1 1 calc R . .
O31X O 0.7981(3) 0.9233(3) 0.6657(2) 0.0298(11) Uiso 0.665(11) 1 d PDU A 1
O32X O 0.7789(3) 0.7567(3) 0.7107(2) 0.0295(11) Uiso 0.665(11) 1 d PDU A 1
O33X O 0.7689(2) 0.7776(3) 0.59747(19) 0.0240(10) Uiso 0.665(11) 1 d PDU A 1
N34X N 0.7814(3) 0.8204(4) 0.6580(3) 0.0216(11) Uiso 0.665(11) 1 d PDU A 1
O31Y O 0.8324(6) 0.9086(6) 0.6830(4) 0.032(2) Uiso 0.335(11) 1 d PDU A 2
O32Y O 0.7966(5) 0.7558(6) 0.7245(4) 0.0203(19) Uiso 0.335(11) 1 d PDU A 2
O33Y O 0.7537(7) 0.7950(10) 0.6153(7) 0.072(3) Uiso 0.335(11) 1 d PDU A 2
N34Y N 0.7947(6) 0.8199(7) 0.6755(5) 0.023(2) Uiso 0.335(11) 1 d PDU A 2
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'
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
N212 Ag1 N312 122.25(7) . . ?
N212 Ag1 N112 106.54(8) . . ?
N312 Ag1 N112 108.96(8) . . ?
N212 Ag1 N411 107.64(7) . . ?
N312 Ag1 N411 100.58(8) . . ?
N112 Ag1 N411 110.55(7) . . ?
C115 N111 N112 111.85(19) . . ?
C115 N111 C118 127.6(2) . . ?
N112 N111 C118 119.88(19) . . ?
C113 N112 N111 104.91(19) . . ?
C113 N112 Ag1 131.45(16) . . ?
N111 N112 Ag1 122.41(14) . . ?
N112 C113 C114 110.9(2) . . ?
N112 C113 C116 120.3(2) . . ?
C114 C113 C116 128.8(2) . . ?
C115 C114 C113 106.1(2) . . ?
C115 C114 H114 127.0 . . ?
C113 C114 H114 127.0 . . ?
N111 C115 C114 106.2(2) . . ?
N111 C115 C117 122.2(2) . . ?
C114 C115 C117 131.5(2) . . ?
C113 C116 H11A 109.5 . . ?
C113 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C113 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11F 109.5 . . ?
C115 C117 H11D 109.5 . . ?
H11F C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
H11F C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
N111 C118 C121 112.5(2) . . ?
N111 C118 H11G 109.1 . . ?
C121 C118 H11G 109.1 . . ?
N111 C118 H11H 109.1 . . ?
C121 C118 H11H 109.1 . . ?
H11G C118 H11H 107.8 . . ?
C122 C121 C123 119.6(2) . . ?
C122 C121 C118 121.6(2) . . ?
C123 C121 C118 118.8(2) . . ?
C121 C122 C131 121.3(2) . 3_666 ?
C121 C122 H122 119.4 . . ?
C131 C122 H122 119.4 3_666 . ?
C132 C123 C123 118.9(3) . 3_666 ?
C132 C123 C121 122.0(2) . . ?
C123 C123 C121 119.1(3) 3_666 . ?
C132 C131 C122 120.3(2) . 3_666 ?
C132 C131 H131 119.8 . . ?
C122 C131 H131 119.8 3_666 . ?
C131 C132 C123 120.7(2) . . ?
C131 C132 H132 119.6 . . ?
C123 C132 H132 119.6 . . ?
C215 N211 N212 111.5(2) . . ?
C215 N211 C218 127.3(2) . . ?
N212 N211 C218 121.15(19) . . ?
C213 N212 N211 105.09(19) . . ?
C213 N212 Ag1 125.48(16) . . ?
N211 N212 Ag1 129.25(14) . . ?
N212 C213 C214 110.5(2) . . ?
N212 C213 C216 121.0(2) . . ?
C214 C213 C216 128.5(2) . . ?
C215 C214 C213 106.2(2) . . ?
C215 C214 H214 126.9 . . ?
C213 C214 H214 126.9 . . ?
N211 C215 C214 106.7(2) . . ?
N211 C215 C217 122.2(2) . . ?
C214 C215 C217 131.1(2) . . ?
C213 C216 H21A 109.5 . . ?
C213 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C213 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C215 C217 H21D 109.5 . . ?
C215 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C215 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
N211 C218 C221 113.5(2) . . ?
N211 C218 H21G 108.9 . . ?
C221 C218 H21G 108.9 . . ?
N211 C218 H21H 108.9 . . ?
C221 C218 H21H 108.9 . . ?
H21G C218 H21H 107.7 . . ?
C233 C221 C222 120.3(2) 3_656 . ?
C233 C221 C218 121.0(2) 3_656 . ?
C222 C221 C218 118.8(2) . . ?
C231 C222 C221 122.5(2) . . ?
C231 C222 C222 118.6(3) . 3_656 ?
C221 C222 C222 118.9(3) . 3_656 ?
C232 C231 C222 121.2(2) . . ?
C232 C231 H231 119.4 . . ?
C222 C231 H231 119.4 . . ?
C231 C232 C233 120.3(2) . . ?
C231 C232 H232 119.9 . . ?
C233 C232 H232 119.9 . . ?
C221 C233 C232 120.7(2) 3_656 . ?
C221 C233 H233 119.7 3_656 . ?
C232 C233 H233 119.7 . . ?
C315 N311 N312 111.5(2) . . ?
C315 N311 C318 128.9(2) . . ?
N312 N311 C318 119.2(2) . . ?
C313 N312 N311 105.4(2) . . ?
C313 N312 Ag1 131.23(17) . . ?
N311 N312 Ag1 123.13(15) . . ?
N312 C313 C314 110.0(2) . . ?
N312 C313 C316 120.9(2) . . ?
C314 C313 C316 129.2(2) . . ?
C315 C314 C313 106.9(2) . . ?
C315 C314 H314 126.6 . . ?
C313 C314 H314 126.6 . . ?
N311 C315 C314 106.2(2) . . ?
N311 C315 C317 122.7(2) . . ?
C314 C315 C317 131.1(2) . . ?
C313 C316 H31A 109.5 . . ?
C313 C316 H31B 109.5 . . ?
H31A C316 H31B 109.5 . . ?
C313 C316 H31C 109.5 . . ?
H31A C316 H31C 109.5 . . ?
H31B C316 H31C 109.5 . . ?
C315 C317 H31D 109.5 . . ?
C315 C317 H31E 109.5 . . ?
H31D C317 H31E 109.5 . . ?
C315 C317 H31F 109.5 . . ?
H31D C317 H31F 109.5 . . ?
H31E C317 H31F 109.5 . . ?
N311 C318 C321 112.7(2) . . ?
N311 C318 H31G 109.0 . . ?
C321 C318 H31G 109.0 . . ?
N311 C318 H31H 109.0 . . ?
C321 C318 H31H 109.0 . . ?
H31G C318 H31H 107.8 . . ?
C322 C321 C325 120.0(2) . 3_756 ?
C322 C321 C318 121.6(2) . . ?
C325 C321 C318 118.4(2) 3_756 . ?
C321 C322 C323 120.6(2) . . ?
C321 C322 H322 119.7 . . ?
C323 C322 H322 119.7 . . ?
C324 C323 C322 121.0(2) . . ?
C324 C323 H323 119.5 . . ?
C322 C323 H323 119.5 . . ?
C323 C324 C325 120.3(2) . . ?
C323 C324 H324 119.9 . . ?
C325 C324 H324 119.9 . . ?
C324 C325 C325 119.4(3) . 3_756 ?
C324 C325 C321 121.8(2) . 3_756 ?
C325 C325 C321 118.7(3) 3_756 3_756 ?
C412 N411 Ag1 174.4(2) . . ?
N411 C412 C413 179.4(3) . . ?
C412 C413 H41A 109.5 . . ?
C412 C413 H41B 109.5 . . ?
H41A C413 H41B 109.5 . . ?
C412 C413 H41C 109.5 . . ?
H41A C413 H41C 109.5 . . ?
H41B C413 H41C 109.5 . . ?
N11S C12S C13S 178.3(3) . . ?
C12S C13S H13A 109.5 . . ?
C12S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
N21S C22S C23S 179.9(4) . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
C22S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
O31X N34X O33X 120.3(4) . . ?
O31X N34X O32X 121.2(5) . . ?
O33X N34X O32X 118.5(4) . . ?
O32Y N34Y O31Y 119.4(8) . . ?
O32Y N34Y O33Y 120.1(9) . . ?
O31Y N34Y O33Y 120.4(9) . . ?
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 N212 2.255(2) . ?
Ag1 N312 2.275(2) . ?
Ag1 N112 2.284(2) . ?
Ag1 N411 2.415(2) . ?
N111 C115 1.349(3) . ?
N111 N112 1.351(3) . ?
N111 C118 1.440(3) . ?
N112 C113 1.331(3) . ?
C113 C114 1.381(3) . ?
C113 C116 1.488(3) . ?
C114 C115 1.367(3) . ?
C114 H114 0.9500 . ?
C115 C117 1.473(3) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C118 C121 1.505(3) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C121 C122 1.353(3) . ?
C121 C123 1.422(3) . ?
C122 C131 1.398(3) 3_666 ?
C122 H122 0.9500 . ?
C123 C132 1.404(3) . ?
C123 C123 1.414(4) 3_666 ?
C131 C132 1.355(3) . ?
C131 C122 1.398(3) 3_666 ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
N211 C215 1.343(3) . ?
N211 N212 1.355(3) . ?
N211 C218 1.443(3) . ?
N212 C213 1.330(3) . ?
C213 C214 1.382(4) . ?
C213 C216 1.480(3) . ?
C214 C215 1.361(4) . ?
C214 H214 0.9500 . ?
C215 C217 1.477(4) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C217 H21D 0.9800 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C218 C221 1.509(3) . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C221 C233 1.361(3) 3_656 ?
C221 C222 1.416(3) . ?
C222 C231 1.405(3) . ?
C222 C222 1.420(5) 3_656 ?
C231 C232 1.356(3) . ?
C231 H231 0.9500 . ?
C232 C233 1.399(3) . ?
C232 H232 0.9500 . ?
C233 C221 1.361(3) 3_656 ?
C233 H233 0.9500 . ?
N311 C315 1.344(3) . ?
N311 N312 1.356(3) . ?
N311 C318 1.438(3) . ?
N312 C313 1.324(3) . ?
C313 C314 1.386(4) . ?
C313 C316 1.482(3) . ?
C314 C315 1.355(4) . ?
C314 H314 0.9500 . ?
C315 C317 1.472(4) . ?
C316 H31A 0.9800 . ?
C316 H31B 0.9800 . ?
C316 H31C 0.9800 . ?
C317 H31D 0.9800 . ?
C317 H31E 0.9800 . ?
C317 H31F 0.9800 . ?
C318 C321 1.513(3) . ?
C318 H31G 0.9900 . ?
C318 H31H 0.9900 . ?
C321 C322 1.362(3) . ?
C321 C325 1.414(3) 3_756 ?
C322 C323 1.398(3) . ?
C322 H322 0.9500 . ?
C323 C324 1.346(3) . ?
C323 H323 0.9500 . ?
C324 C325 1.407(3) . ?
C324 H324 0.9500 . ?
C325 C325 1.413(4) 3_756 ?
C325 C321 1.414(3) 3_756 ?
N411 C412 1.125(3) . ?
C412 C413 1.449(3) . ?
C413 H41A 0.9800 . ?
C413 H41B 0.9800 . ?
C413 H41C 0.9800 . ?
N11S C12S 1.126(4) . ?
C12S C13S 1.446(4) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
N21S C22S 1.124(4) . ?
C22S C23S 1.440(4) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
O31X N34X 1.238(5) . ?
O32X N34X 1.250(5) . ?
O33X N34X 1.240(6) . ?
O31Y N34Y 1.213(8) . ?
O32Y N34Y 1.188(9) . ?
O33Y N34Y 1.278(10) . ?
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
C115 N111 N112 C113 -1.3(3) . . . . ?
C118 N111 N112 C113 -172.9(2) . . . . ?
C115 N111 N112 Ag1 -170.00(15) . . . . ?
C118 N111 N112 Ag1 18.5(3) . . . . ?
N212 Ag1 N112 C113 -89.0(2) . . . . ?
N312 Ag1 N112 C113 44.7(2) . . . . ?
N411 Ag1 N112 C113 154.4(2) . . . . ?
N212 Ag1 N112 N111 76.35(17) . . . . ?
N312 Ag1 N112 N111 -149.97(16) . . . . ?
N411 Ag1 N112 N111 -40.33(19) . . . . ?
N111 N112 C113 C114 0.9(3) . . . . ?
Ag1 N112 C113 C114 168.12(16) . . . . ?
N111 N112 C113 C116 -179.4(2) . . . . ?
Ag1 N112 C113 C116 -12.2(3) . . . . ?
N112 C113 C114 C115 -0.2(3) . . . . ?
C116 C113 C114 C115 -179.9(2) . . . . ?
N112 N111 C115 C114 1.2(3) . . . . ?
C118 N111 C115 C114 172.0(2) . . . . ?
N112 N111 C115 C117 -178.7(2) . . . . ?
C118 N111 C115 C117 -8.0(4) . . . . ?
C113 C114 C115 N111 -0.6(3) . . . . ?
C113 C114 C115 C117 179.3(3) . . . . ?
C115 N111 C118 C121 -85.5(3) . . . . ?
N112 N111 C118 C121 84.6(3) . . . . ?
N111 C118 C121 C122 -4.0(3) . . . . ?
N111 C118 C121 C123 175.9(2) . . . . ?
C123 C121 C122 C131 -1.4(4) . . . 3_666 ?
C118 C121 C122 C131 178.5(2) . . . 3_666 ?
C122 C121 C123 C132 -178.8(2) . . . . ?
C118 C121 C123 C132 1.3(3) . . . . ?
C122 C121 C123 C123 1.3(4) . . . 3_666 ?
C118 C121 C123 C123 -178.6(3) . . . 3_666 ?
C122 C131 C132 C123 -0.9(4) 3_666 . . . ?
C123 C123 C132 C131 1.1(4) 3_666 . . . ?
C121 C123 C132 C131 -178.9(2) . . . . ?
C215 N211 N212 C213 -0.8(3) . . . . ?
C218 N211 N212 C213 -178.9(2) . . . . ?
C215 N211 N212 Ag1 174.49(17) . . . . ?
C218 N211 N212 Ag1 -3.6(3) . . . . ?
N312 Ag1 N212 C213 -84.6(2) . . . . ?
N112 Ag1 N212 C213 41.5(2) . . . . ?
N411 Ag1 N212 C213 160.06(19) . . . . ?
N312 Ag1 N212 N211 101.0(2) . . . . ?
N112 Ag1 N212 N211 -132.97(19) . . . . ?
N411 Ag1 N212 N211 -14.4(2) . . . . ?
N211 N212 C213 C214 0.7(3) . . . . ?
Ag1 N212 C213 C214 -174.87(16) . . . . ?
N211 N212 C213 C216 -177.9(2) . . . . ?
Ag1 N212 C213 C216 6.5(3) . . . . ?
N212 C213 C214 C215 -0.3(3) . . . . ?
C216 C213 C214 C215 178.2(3) . . . . ?
N212 N211 C215 C214 0.7(3) . . . . ?
C218 N211 C215 C214 178.6(2) . . . . ?
N212 N211 C215 C217 179.7(2) . . . . ?
C218 N211 C215 C217 -2.5(4) . . . . ?
C213 C214 C215 N211 -0.2(3) . . . . ?
C213 C214 C215 C217 -179.1(3) . . . . ?
C215 N211 C218 C221 -77.6(3) . . . . ?
N212 N211 C218 C221 100.1(3) . . . . ?
N211 C218 C221 C233 -10.5(3) . . . 3_656 ?
N211 C218 C221 C222 169.6(2) . . . . ?
C233 C221 C222 C231 -179.2(2) 3_656 . . . ?
C218 C221 C222 C231 0.7(4) . . . . ?
C233 C221 C222 C222 0.7(4) 3_656 . . 3_656 ?
C218 C221 C222 C222 -179.5(3) . . . 3_656 ?
C221 C222 C231 C232 -179.4(2) . . . . ?
C222 C222 C231 C232 0.7(4) 3_656 . . . ?
C222 C231 C232 C233 -0.5(4) . . . . ?
C231 C232 C233 C221 -0.3(4) . . . 3_656 ?
C315 N311 N312 C313 -0.8(2) . . . . ?
C318 N311 N312 C313 -174.88(19) . . . . ?
C315 N311 N312 Ag1 -175.76(15) . . . . ?
C318 N311 N312 Ag1 10.2(3) . . . . ?
N212 Ag1 N312 C313 164.68(19) . . . . ?
N112 Ag1 N312 C313 39.8(2) . . . . ?
N411 Ag1 N312 C313 -76.5(2) . . . . ?
N212 Ag1 N312 N311 -21.84(19) . . . . ?
N112 Ag1 N312 N311 -146.77(16) . . . . ?
N411 Ag1 N312 N311 97.00(17) . . . . ?
N311 N312 C313 C314 0.6(3) . . . . ?
Ag1 N312 C313 C314 174.97(16) . . . . ?
N311 N312 C313 C316 -179.8(2) . . . . ?
Ag1 N312 C313 C316 -5.5(3) . . . . ?
N312 C313 C314 C315 -0.2(3) . . . . ?
C316 C313 C314 C315 -179.7(2) . . . . ?
N312 N311 C315 C314 0.7(3) . . . . ?
C318 N311 C315 C314 174.0(2) . . . . ?
N312 N311 C315 C317 179.4(2) . . . . ?
C318 N311 C315 C317 -7.3(4) . . . . ?
C313 C314 C315 N311 -0.3(3) . . . . ?
C313 C314 C315 C317 -178.8(3) . . . . ?
C315 N311 C318 C321 -89.0(3) . . . . ?
N312 N311 C318 C321 83.9(3) . . . . ?
N311 C318 C321 C322 8.5(3) . . . . ?
N311 C318 C321 C325 -171.1(2) . . . 3_756 ?
C325 C321 C322 C323 0.3(4) 3_756 . . . ?
C318 C321 C322 C323 -179.3(2) . . . . ?
C321 C322 C323 C324 0.0(4) . . . . ?
C322 C323 C324 C325 0.0(4) . . . . ?
C323 C324 C325 C325 -0.1(4) . . . 3_756 ?
C323 C324 C325 C321 -179.7(2) . . . 3_756 ?
N212 Ag1 N411 C412 -26(2) . . . . ?
N312 Ag1 N411 C412 -155(2) . . . . ?
N112 Ag1 N411 C412 90(2) . . . . ?
Ag1 N411 C412 C413 -172(100) . . . . ?
