#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205513.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_7205513
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 B2 F8 N18'
_chemical_formula_weight         1669.04
_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                 99.584(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3463(8)
_cell_length_b                   11.8598(5)
_cell_length_c                   19.2250(9)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.768
_cell_measurement_theta_min      3.942
_cell_volume                     3899.8(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42555
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0387
_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)+(0.0344P)²+3.4313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                6618
_reflns_number_total             9028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00690D.TXT
_cod_data_source_block           imw1178p21c
_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               7205513
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 0.276941(13) 0.773504(17) 0.015902(12) 0.02038(7) Uani 1 1 d . . .
N111 N 0.20005(13) 0.95002(18) -0.10467(12) 0.0170(5) Uani 1 1 d . . .
N112 N 0.26817(13) 0.92142(18) -0.06266(13) 0.0175(5) Uani 1 1 d . . .
C113 C 0.32373(17) 0.9825(2) -0.08655(16) 0.0195(6) Uani 1 1 d . . .
C114 C 0.28996(17) 1.0504(2) -0.14276(16) 0.0206(6) Uani 1 1 d . . .
H114 H 0.3164 1.1013 -0.1689 0.025 Uiso 1 1 calc R . .
C115 C 0.21099(17) 1.0293(2) -0.15291(15) 0.0191(6) Uani 1 1 d . . .
C116 C 0.40743(17) 0.9719(3) -0.05360(17) 0.0269(7) Uani 1 1 d . . .
H11A H 0.4129 0.9123 -0.0178 0.040 Uiso 1 1 calc R . .
H11B H 0.4256 1.0436 -0.0314 0.040 Uiso 1 1 calc R . .
H11C H 0.4388 0.9529 -0.0899 0.040 Uiso 1 1 calc R . .
C117 C 0.14441(18) 1.0763(3) -0.20362(16) 0.0268(7) Uani 1 1 d . . .
H11D H 0.1162 1.0148 -0.2308 0.040 Uiso 1 1 calc R . .
H11E H 0.1644 1.1288 -0.2358 0.040 Uiso 1 1 calc R . .
H11F H 0.1088 1.1164 -0.1776 0.040 Uiso 1 1 calc R . .
C118 C 0.12623(16) 0.9089(2) -0.08886(15) 0.0181(6) Uani 1 1 d . . .
H11G H 0.1340 0.8325 -0.0680 0.022 Uiso 1 1 calc R . .
H11H H 0.0883 0.9027 -0.1333 0.022 Uiso 1 1 calc R . .
C121 C 0.09264(16) 0.9856(2) -0.03801(15) 0.0165(6) Uani 1 1 d . . .
C122 C 0.13449(17) 1.0754(2) -0.00666(15) 0.0189(6) Uani 1 1 d . . .
H122 H 0.1857 1.0891 -0.0160 0.023 Uiso 1 1 calc R . .
C123 C 0.10252(17) 1.1478(2) 0.03933(16) 0.0201(6) Uani 1 1 d . . .
H123 H 0.1324 1.2096 0.0606 0.024 Uiso 1 1 calc R . .
C124 C 0.01610(16) 0.9636(2) -0.02333(14) 0.0149(6) Uani 1 1 d . . .
C131 C -0.02895(17) 0.8704(2) -0.05349(15) 0.0182(6) Uani 1 1 d . . .
H131 H -0.0077 0.8202 -0.0838 0.022 Uiso 1 1 calc R . .
N211 N 0.23980(13) 0.51061(18) -0.03859(13) 0.0188(5) Uani 1 1 d . . .
N212 N 0.27799(13) 0.60982(18) -0.04566(13) 0.0179(5) Uani 1 1 d . . .
C213 C 0.31785(16) 0.5924(2) -0.09850(15) 0.0194(6) Uani 1 1 d . . .
C214 C 0.30457(17) 0.4836(2) -0.12541(17) 0.0238(7) Uani 1 1 d . . .
H214 H 0.3259 0.4507 -0.1631 0.029 Uiso 1 1 calc R . .
C215 C 0.25444(17) 0.4335(2) -0.08647(17) 0.0247(7) Uani 1 1 d . . .
C216 C 0.36915(19) 0.6817(3) -0.12011(17) 0.0266(7) Uani 1 1 d . . .
H21A H 0.3430 0.7549 -0.1201 0.040 Uiso 1 1 calc R . .
H21B H 0.3798 0.6654 -0.1676 0.040 Uiso 1 1 calc R . .
H21C H 0.4185 0.6837 -0.0869 0.040 Uiso 1 1 calc R . .
C217 C 0.2197(2) 0.3183(3) -0.0894(2) 0.0420(10) Uani 1 1 d . . .
H21D H 0.2385 0.2786 -0.0451 0.063 Uiso 1 1 calc R . .
H21E H 0.2351 0.2763 -0.1287 0.063 Uiso 1 1 calc R . .
H21F H 0.1625 0.3242 -0.0961 0.063 Uiso 1 1 calc R . .
C218 C 0.18537(16) 0.5000(2) 0.01080(16) 0.0206(6) Uani 1 1 d . . .
H21G H 0.1998 0.5550 0.0495 0.025 Uiso 1 1 calc R . .
H21H H 0.1902 0.4235 0.0317 0.025 Uiso 1 1 calc R . .
C221 C 0.10084(16) 0.5198(2) -0.02306(16) 0.0176(6) Uani 1 1 d . . .
C222 C 0.08233(17) 0.5653(2) -0.08901(16) 0.0201(6) Uani 1 1 d . . .
H222 H 0.1230 0.5857 -0.1141 0.024 Uiso 1 1 calc R . .
C223 C 0.03982(16) 0.4910(2) 0.01607(15) 0.0168(6) Uani 1 1 d . . .
C231 C -0.00406(17) 0.4177(2) 0.12024(16) 0.0204(6) Uani 1 1 d . . .
H231 H 0.0076 0.3865 0.1663 0.024 Uiso 1 1 calc R . .
C232 C 0.05563(17) 0.4455(2) 0.08507(15) 0.0189(6) Uani 1 1 d . . .
H232 H 0.1083 0.4342 0.1072 0.023 Uiso 1 1 calc R . .
N311 N 0.41455(13) 0.72314(18) 0.14887(12) 0.0167(5) Uani 1 1 d . . .
N312 N 0.36981(14) 0.80595(18) 0.11217(13) 0.0181(5) Uani 1 1 d . . .
C313 C 0.38639(17) 0.8997(2) 0.15051(16) 0.0208(6) Uani 1 1 d . . .
C314 C 0.44158(18) 0.8766(2) 0.21040(16) 0.0232(7) Uani 1 1 d . . .
H314 H 0.4632 0.9288 0.2458 0.028 Uiso 1 1 calc R . .
C315 C 0.45854(17) 0.7633(2) 0.20811(15) 0.0203(6) Uani 1 1 d . . .
C316 C 0.3477(2) 1.0085(2) 0.12727(17) 0.0299(8) Uani 1 1 d . . .
H31A H 0.3845 1.0568 0.1075 0.045 Uiso 1 1 calc R . .
H31B H 0.3314 1.0463 0.1678 0.045 Uiso 1 1 calc R . .
H31C H 0.3018 0.9940 0.0912 0.045 Uiso 1 1 calc R . .
C317 C 0.51146(19) 0.6899(3) 0.25782(18) 0.0306(7) Uani 1 1 d . . .
H31D H 0.4813 0.6279 0.2737 0.046 Uiso 1 1 calc R . .
H31E H 0.5355 0.7344 0.2987 0.046 Uiso 1 1 calc R . .
H31F H 0.5524 0.6590 0.2338 0.046 Uiso 1 1 calc R . .
C318 C 0.41632(17) 0.6123(2) 0.11727(16) 0.0186(6) Uani 1 1 d . . .
H31G H 0.3630 0.5927 0.0932 0.022 Uiso 1 1 calc R . .
H31H H 0.4320 0.5561 0.1550 0.022 Uiso 1 1 calc R . .
C321 C 0.47219(16) 0.6053(2) 0.06454(15) 0.0175(6) Uani 1 1 d . . .
C322 C 0.51874(17) 0.6947(2) 0.05309(16) 0.0202(6) Uani 1 1 d . . .
H322 H 0.5174 0.7619 0.0797 0.024 Uiso 1 1 calc R . .
C323 C 0.56852(17) 0.6877(2) 0.00227(17) 0.0227(7) Uani 1 1 d . . .
H323 H 0.6001 0.7506 -0.0052 0.027 Uiso 1 1 calc R . .
C324 C 0.57187(16) 0.5918(2) -0.03629(16) 0.0199(6) Uani 1 1 d . . .
H324 H 0.6055 0.5886 -0.0705 0.024 Uiso 1 1 calc R . .
C325 C 0.47460(16) 0.5033(2) 0.02561(15) 0.0170(6) Uani 1 1 d . . .
N411 N 0.15990(16) 0.7707(2) 0.07204(14) 0.0281(6) Uani 1 1 d . . .
C412 C 0.10274(18) 0.7628(2) 0.09301(16) 0.0238(6) Uani 1 1 d . . .
C413 C 0.02936(19) 0.7531(3) 0.12025(18) 0.0308(8) Uani 1 1 d . . .
H41A H -0.0043 0.8175 0.1040 0.046 Uiso 1 1 calc R . .
H41B H 0.0402 0.7523 0.1719 0.046 Uiso 1 1 calc R . .
H41C H 0.0029 0.6830 0.1031 0.046 Uiso 1 1 calc R . .
N11S N 0.1592(2) 0.7688(3) 0.28142(16) 0.0440(8) Uani 1 1 d . . .
C12S C 0.2035(2) 0.7197(3) 0.25667(18) 0.0318(7) Uani 1 1 d . . .
C13S C 0.2600(2) 0.6580(3) 0.2238(2) 0.0403(9) Uani 1 1 d . . .
H13A H 0.2353 0.5903 0.2008 0.060 Uiso 1 1 calc R . .
H13B H 0.3043 0.6361 0.2598 0.060 Uiso 1 1 calc R . .
H13C H 0.2786 0.7060 0.1885 0.060 Uiso 1 1 calc R . .
N21S N 0.9683(2) 0.6133(3) 0.2579(2) 0.0705(11) Uiso 1 1 d . . .
C22S C 0.9106(2) 0.5806(3) 0.2704(2) 0.0424(9) Uiso 1 1 d . . .
C23S C 0.8381(2) 0.5385(3) 0.2871(2) 0.0406(9) Uiso 1 1 d . . .
H23A H 0.8168 0.4813 0.2524 0.061 Uiso 1 1 calc R . .
H23B H 0.8007 0.6007 0.2860 0.061 Uiso 1 1 calc R . .
H23C H 0.8473 0.5048 0.3343 0.061 Uiso 1 1 calc R . .
B1 B 0.7038(2) 0.8212(3) 0.3256(2) 0.0256(8) Uiso 1 1 d D . .
F1 F 0.70593(11) 0.74496(15) 0.27155(10) 0.0381(5) Uiso 1 1 d D A .
F2X F 0.6417(5) 0.8948(8) 0.3020(5) 0.0272(15) Uiso 0.383(16) 1 d PDU A 1
F4X F 0.7766(5) 0.8777(12) 0.3349(4) 0.0293(14) Uiso 0.383(16) 1 d PDU A 1
F3X F 0.6932(7) 0.7614(7) 0.3854(4) 0.0268(15) Uiso 0.383(16) 1 d PDU A 1
F2Y F 0.6342(3) 0.8832(5) 0.3095(4) 0.0340(14) Uiso 0.454(17) 1 d PDU A 2
F3Y F 0.7076(5) 0.7738(5) 0.3923(2) 0.0308(13) Uiso 0.454(17) 1 d PDU A 2
F4Y F 0.7610(4) 0.9077(6) 0.3332(3) 0.0330(12) Uiso 0.454(17) 1 d PDU A 2
F2Z F 0.6655(9) 0.9243(8) 0.3118(7) 0.0359(17) Uiso 0.163(8) 1 d PDU A 3
F3Z F 0.6763(9) 0.7658(11) 0.3802(5) 0.027(2) Uiso 0.163(8) 1 d PDU A 3
F4Z F 0.7859(2) 0.8348(14) 0.3440(6) 0.032(2) Uiso 0.163(8) 1 d PDU A 3
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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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
N312 Ag1 N212 120.11(8) . . ?
N312 Ag1 N112 111.41(8) . . ?
N212 Ag1 N112 108.30(8) . . ?
N312 Ag1 N411 99.80(9) . . ?
N212 Ag1 N411 107.23(9) . . ?
N112 Ag1 N411 109.25(8) . . ?
C115 N111 N112 111.9(2) . . ?
C115 N111 C118 127.3(2) . . ?
N112 N111 C118 120.2(2) . . ?
C113 N112 N111 105.3(2) . . ?
C113 N112 Ag1 131.36(19) . . ?
N111 N112 Ag1 122.40(16) . . ?
N112 C113 C114 110.0(3) . . ?
N112 C113 C116 120.8(3) . . ?
C114 C113 C116 129.1(3) . . ?
C115 C114 C113 106.5(3) . . ?
C115 C114 H114 126.7 . . ?
C113 C114 H114 126.7 . . ?
N111 C115 C114 106.2(2) . . ?
N111 C115 C117 121.7(3) . . ?
C114 C115 C117 132.1(3) . . ?
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 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
N111 C118 C121 112.3(2) . . ?
N111 C118 H11G 109.1 . . ?
C121 C118 H11G 109.1 . . ?
N111 C118 H11H 109.1 . . ?
C121 C118 H11H 109.1 . . ?
H11G C118 H11H 107.9 . . ?
C122 C121 C124 119.8(3) . . ?
C122 C121 C118 121.1(3) . . ?
C124 C121 C118 119.1(2) . . ?
C121 C122 C123 120.9(3) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C131 C123 C122 120.5(3) 3_575 . ?
C131 C123 H123 119.8 3_575 . ?
C122 C123 H123 119.8 . . ?
C131 C124 C124 118.8(3) . 3_575 ?
C131 C124 C121 121.9(2) . . ?
C124 C124 C121 119.3(3) 3_575 . ?
C123 C131 C124 120.7(3) 3_575 . ?
C123 C131 H131 119.7 3_575 . ?
C124 C131 H131 119.7 . . ?
C215 N211 N212 111.4(2) . . ?
C215 N211 C218 127.1(2) . . ?
N212 N211 C218 121.2(2) . . ?
C213 N212 N211 105.2(2) . . ?
C213 N212 Ag1 125.27(18) . . ?
N211 N212 Ag1 129.51(17) . . ?
N212 C213 C214 110.5(2) . . ?
N212 C213 C216 120.8(2) . . ?
C214 C213 C216 128.7(3) . . ?
C215 C214 C213 106.2(3) . . ?
C215 C214 H214 126.9 . . ?
C213 C214 H214 126.9 . . ?
N211 C215 C214 106.6(2) . . ?
N211 C215 C217 121.7(3) . . ?
C214 C215 C217 131.7(3) . . ?
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 113.1(2) . . ?
N211 C218 H21G 109.0 . . ?
C221 C218 H21G 109.0 . . ?
N211 C218 H21H 109.0 . . ?
C221 C218 H21H 109.0 . . ?
H21G C218 H21H 107.8 . . ?
C222 C221 C223 120.0(3) . . ?
C222 C221 C218 121.3(3) . . ?
C223 C221 C218 118.7(2) . . ?
C221 C222 C231 121.0(3) . 3_565 ?
C221 C222 H222 119.5 . . ?
C231 C222 H222 119.5 3_565 . ?
C232 C223 C223 118.9(3) . 3_565 ?
C232 C223 C221 122.4(3) . . ?
C223 C223 C221 118.7(3) 3_565 . ?
C232 C231 C222 120.7(3) . 3_565 ?
C232 C231 H231 119.6 . . ?
C222 C231 H231 119.6 3_565 . ?
C231 C232 C223 120.7(3) . . ?
C231 C232 H232 119.7 . . ?
C223 C232 H232 119.7 . . ?
C315 N311 N312 111.9(2) . . ?
C315 N311 C318 128.7(2) . . ?
N312 N311 C318 118.9(2) . . ?
C313 N312 N311 105.1(2) . . ?
C313 N312 Ag1 130.30(19) . . ?
N311 N312 Ag1 124.09(16) . . ?
N312 C313 C314 110.3(2) . . ?
N312 C313 C316 120.7(3) . . ?
C314 C313 C316 129.1(3) . . ?
C315 C314 C313 106.6(3) . . ?
C315 C314 H314 126.7 . . ?
C313 C314 H314 126.7 . . ?
N311 C315 C314 106.1(2) . . ?
N311 C315 C317 122.5(3) . . ?
C314 C315 C317 131.4(3) . . ?
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 112.9(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 120.1(3) . . ?
C322 C321 C318 121.6(2) . . ?
C325 C321 C318 118.3(2) . . ?
C321 C322 C323 120.7(3) . . ?
C321 C322 H322 119.6 . . ?
C323 C322 H322 119.6 . . ?
C324 C323 C322 120.8(3) . . ?
C324 C323 H323 119.6 . . ?
C322 C323 H323 119.6 . . ?
C323 C324 C325 120.4(3) . 3_665 ?
C323 C324 H324 119.8 . . ?
C325 C324 H324 119.8 3_665 . ?
C324 C325 C321 122.0(2) 3_665 . ?
C324 C325 C325 119.1(3) 3_665 3_665 ?
C321 C325 C325 118.9(3) . 3_665 ?
C412 N411 Ag1 173.5(3) . . ?
N411 C412 C413 179.7(4) . . ?
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 178.9(4) . . ?
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 179.3(5) . . ?
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 . . ?
F1 B1 F3X 108.2(5) . . ?
F1 B1 F3Z 108.3(6) . . ?
F3X B1 F3Z 12.3(8) . . ?
F1 B1 F3Y 115.2(4) . . ?
F3X B1 F3Y 12.4(5) . . ?
F3Z B1 F3Y 23.3(6) . . ?
F1 B1 F2Z 120.1(7) . . ?
F3X B1 F2Z 118.7(7) . . ?
F3Z B1 F2Z 110.2(7) . . ?
F3Y B1 F2Z 118.5(6) . . ?
F1 B1 F2X 106.2(5) . . ?
F3X B1 F2X 112.7(5) . . ?
F3Z B1 F2X 101.4(8) . . ?
F3Y B1 F2X 117.8(5) . . ?
F2Z B1 F2X 22.7(6) . . ?
F1 B1 F2Y 107.9(4) . . ?
F3X B1 F2Y 102.9(5) . . ?
F3Z B1 F2Y 91.4(7) . . ?
F3Y B1 F2Y 108.8(4) . . ?
F2Z B1 F2Y 30.0(8) . . ?
F2X B1 F2Y 10.3(6) . . ?
F1 B1 F4X 105.6(5) . . ?
F3X B1 F4X 112.0(5) . . ?
F3Z B1 F4X 122.7(7) . . ?
F3Y B1 F4X 99.8(5) . . ?
F2Z B1 F4X 89.8(7) . . ?
F2X B1 F4X 111.6(5) . . ?
F2Y B1 F4X 119.8(7) . . ?
F1 B1 F4Y 116.4(4) . . ?
F3X B1 F4Y 118.1(6) . . ?
F3Z B1 F4Y 126.0(7) . . ?
F3Y B1 F4Y 105.8(4) . . ?
F2Z B1 F4Y 71.9(8) . . ?
F2X B1 F4Y 94.0(5) . . ?
F2Y B1 F4Y 101.8(4) . . ?
F4X B1 F4Y 18.1(4) . . ?
F1 B1 F4Z 96.3(5) . . ?
F3X B1 F4Z 96.7(7) . . ?
F3Z B1 F4Z 108.8(7) . . ?
F3Y B1 F4Z 85.7(7) . . ?
F2Z B1 F4Z 112.0(7) . . ?
F2X B1 F4Z 134.1(7) . . ?
F2Y B1 F4Z 141.9(8) . . ?
F4X B1 F4Z 22.5(6) . . ?
F4Y B1 F4Z 40.1(7) . . ?
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 N312 2.275(2) . ?
Ag1 N212 2.275(2) . ?
Ag1 N112 2.303(2) . ?
Ag1 N411 2.453(3) . ?
N111 C115 1.356(3) . ?
N111 N112 1.359(3) . ?
N111 C118 1.449(3) . ?
N112 C113 1.346(3) . ?
C113 C114 1.396(4) . ?
C113 C116 1.490(4) . ?
C114 C115 1.374(4) . ?
C114 H114 0.9500 . ?
C115 C117 1.490(4) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 C121 1.521(4) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C121 C122 1.371(4) . ?
C121 C124 1.426(4) . ?
C122 C123 1.410(4) . ?
C122 H122 0.9500 . ?
C123 C131 1.365(4) 3_575 ?
C123 H123 0.9500 . ?
C124 C131 1.421(4) . ?
C124 C124 1.424(5) 3_575 ?
C131 C123 1.365(4) 3_575 ?
C131 H131 0.9500 . ?
N211 C215 1.351(4) . ?
N211 N212 1.368(3) . ?
N211 C218 1.452(4) . ?
N212 C213 1.337(4) . ?
C213 C214 1.395(4) . ?
C213 C216 1.487(4) . ?
C214 C215 1.373(4) . ?
C214 H214 0.9500 . ?
C215 C217 1.491(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 1.520(4) . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C221 C222 1.366(4) . ?
C221 C223 1.438(4) . ?
C222 C231 1.405(4) 3_565 ?
C222 H222 0.9500 . ?
C223 C232 1.416(4) . ?
C223 C223 1.432(6) 3_565 ?
C231 C232 1.368(4) . ?
C231 C222 1.405(4) 3_565 ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
N311 C315 1.348(4) . ?
N311 N312 1.372(3) . ?
N311 C318 1.450(3) . ?
N312 C313 1.338(3) . ?
C313 C314 1.396(4) . ?
C313 C316 1.488(4) . ?
C314 C315 1.377(4) . ?
C314 H314 0.9500 . ?
C315 C317 1.491(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 1.517(4) . ?
C318 H31G 0.9900 . ?
C318 H31H 0.9900 . ?
C321 C322 1.372(4) . ?
C321 C325 1.427(4) . ?
C322 C323 1.410(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.364(4) . ?
C323 H323 0.9500 . ?
C324 C325 1.421(4) 3_665 ?
C324 H324 0.9500 . ?
C325 C324 1.421(4) 3_665 ?
C325 C325 1.429(5) 3_665 ?
N411 C412 1.135(4) . ?
C412 C413 1.459(4) . ?
C413 H41A 0.9800 . ?
C413 H41B 0.9800 . ?
C413 H41C 0.9800 . ?
N11S C12S 1.132(4) . ?
C12S C13S 1.449(5) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
N21S C22S 1.135(5) . ?
C22S C23S 1.439(5) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
B1 F1 1.383(4) . ?
B1 F3X 1.389(4) . ?
B1 F3Z 1.390(4) . ?
B1 F3Y 1.391(4) . ?
B1 F2Z 1.396(4) . ?
B1 F2X 1.401(4) . ?
B1 F2Y 1.403(4) . ?
B1 F4X 1.415(4) . ?
B1 F4Y 1.418(4) . ?
B1 F4Z 1.419(4) . ?
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 -1.6(3) . . . . ?
C118 N111 N112 C113 -173.2(2) . . . . ?
C115 N111 N112 Ag1 -171.74(17) . . . . ?
C118 N111 N112 Ag1 16.6(3) . . . . ?
N312 Ag1 N112 C113 43.7(3) . . . . ?
N212 Ag1 N112 C113 -90.5(2) . . . . ?
N411 Ag1 N112 C113 153.0(2) . . . . ?
N312 Ag1 N112 N111 -148.99(18) . . . . ?
N212 Ag1 N112 N111 76.8(2) . . . . ?
N411 Ag1 N112 N111 -39.7(2) . . . . ?
N111 N112 C113 C114 0.9(3) . . . . ?
Ag1 N112 C113 C114 169.80(19) . . . . ?
N111 N112 C113 C116 -179.0(2) . . . . ?
Ag1 N112 C113 C116 -10.1(4) . . . . ?
N112 C113 C114 C115 0.1(3) . . . . ?
C116 C113 C114 C115 180.0(3) . . . . ?
N112 N111 C115 C114 1.7(3) . . . . ?
C118 N111 C115 C114 172.5(2) . . . . ?
N112 N111 C115 C117 -178.3(2) . . . . ?
C118 N111 C115 C117 -7.4(4) . . . . ?
C113 C114 C115 N111 -1.0(3) . . . . ?
C113 C114 C115 C117 178.9(3) . . . . ?
C115 N111 C118 C121 -82.7(3) . . . . ?
N112 N111 C118 C121 87.5(3) . . . . ?
N111 C118 C121 C122 -6.5(4) . . . . ?
N111 C118 C121 C124 173.1(2) . . . . ?
C124 C121 C122 C123 -0.9(4) . . . . ?
C118 C121 C122 C123 178.7(3) . . . . ?
C121 C122 C123 C131 0.0(4) . . . 3_575 ?
C122 C121 C124 C131 -178.8(3) . . . . ?
C118 C121 C124 C131 1.6(4) . . . . ?
C122 C121 C124 C124 0.6(5) . . . 3_575 ?
C118 C121 C124 C124 -178.9(3) . . . 3_575 ?
C124 C124 C131 C123 1.5(5) 3_575 . . 3_575 ?
C121 C124 C131 C123 -179.1(3) . . . 3_575 ?
C215 N211 N212 C213 -0.9(3) . . . . ?
C218 N211 N212 C213 -175.4(2) . . . . ?
C215 N211 N212 Ag1 178.73(19) . . . . ?
C218 N211 N212 Ag1 4.2(4) . . . . ?
N312 Ag1 N212 C213 -87.5(2) . . . . ?
N112 Ag1 N212 C213 42.0(2) . . . . ?
N411 Ag1 N212 C213 159.8(2) . . . . ?
N312 Ag1 N212 N211 93.0(2) . . . . ?
N112 Ag1 N212 N211 -137.5(2) . . . . ?
N411 Ag1 N212 N211 -19.7(2) . . . . ?
N211 N212 C213 C214 0.7(3) . . . . ?
Ag1 N212 C213 C214 -178.99(19) . . . . ?
N211 N212 C213 C216 -178.0(3) . . . . ?
Ag1 N212 C213 C216 2.4(4) . . . . ?
N212 C213 C214 C215 -0.2(3) . . . . ?
C216 C213 C214 C215 178.3(3) . . . . ?
N212 N211 C215 C214 0.8(3) . . . . ?
C218 N211 C215 C214 174.9(3) . . . . ?
N212 N211 C215 C217 179.8(3) . . . . ?
C218 N211 C215 C217 -6.1(5) . . . . ?
C213 C214 C215 N211 -0.3(3) . . . . ?
C213 C214 C215 C217 -179.2(3) . . . . ?
C215 N211 C218 C221 -78.5(3) . . . . ?
N212 N211 C218 C221 95.1(3) . . . . ?
N211 C218 C221 C222 -12.6(4) . . . . ?
N211 C218 C221 C223 168.3(2) . . . . ?
C223 C221 C222 C231 -1.4(4) . . . 3_565 ?
C218 C221 C222 C231 179.4(2) . . . 3_565 ?
C222 C221 C223 C232 -178.8(3) . . . . ?
C218 C221 C223 C232 0.3(4) . . . . ?
C222 C221 C223 C223 1.2(4) . . . 3_565 ?
C218 C221 C223 C223 -179.6(3) . . . 3_565 ?
C222 C231 C232 C223 -0.7(4) 3_565 . . . ?
C223 C223 C232 C231 0.9(5) 3_565 . . . ?
C221 C223 C232 C231 -179.1(2) . . . . ?
C315 N311 N312 C313 -0.6(3) . . . . ?
C318 N311 N312 C313 -173.6(2) . . . . ?
C315 N311 N312 Ag1 -172.89(18) . . . . ?
C318 N311 N312 Ag1 14.1(3) . . . . ?
N212 Ag1 N312 C313 170.7(2) . . . . ?
N112 Ag1 N312 C313 42.6(3) . . . . ?
N411 Ag1 N312 C313 -72.7(3) . . . . ?
N212 Ag1 N312 N311 -19.0(2) . . . . ?
N112 Ag1 N312 N311 -147.16(19) . . . . ?
N411 Ag1 N312 N311 97.6(2) . . . . ?
N311 N312 C313 C314 0.6(3) . . . . ?
Ag1 N312 C313 C314 172.2(2) . . . . ?
N311 N312 C313 C316 -179.4(3) . . . . ?
Ag1 N312 C313 C316 -7.8(4) . . . . ?
N312 C313 C314 C315 -0.4(4) . . . . ?
C316 C313 C314 C315 179.6(3) . . . . ?
N312 N311 C315 C314 0.3(3) . . . . ?
C318 N311 C315 C314 172.4(3) . . . . ?
N312 N311 C315 C317 179.1(3) . . . . ?
C318 N311 C315 C317 -8.8(5) . . . . ?
C313 C314 C315 N311 0.1(3) . . . . ?
C313 C314 C315 C317 -178.6(3) . . . . ?
C315 N311 C318 C321 -90.4(3) . . . . ?
N312 N311 C318 C321 81.2(3) . . . . ?
N311 C318 C321 C322 3.9(4) . . . . ?
N311 C318 C321 C325 -175.0(2) . . . . ?
C325 C321 C322 C323 0.9(4) . . . . ?
C318 C321 C322 C323 -178.0(3) . . . . ?
C321 C322 C323 C324 -0.4(5) . . . . ?
C322 C323 C324 C325 -0.3(5) . . . 3_665 ?
C322 C321 C325 C324 179.2(3) . . . 3_665 ?
C318 C321 C325 C324 -1.8(4) . . . 3_665 ?
C322 C321 C325 C325 -0.7(5) . . . 3_665 ?
C318 C321 C325 C325 178.3(3) . . . 3_665 ?
N312 Ag1 N411 C412 -152(2) . . . . ?
N212 Ag1 N411 C412 -26(2) . . . . ?
N112 Ag1 N411 C412 91(2) . . . . ?
Ag1 N411 C412 C413 -174(100) . . . . ?
