#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:52:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178671 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/82/4078212.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_4078212
loop_
_publ_author_name
'Cui, Fengjuan'
'Yang, Peiju'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 Homometallic Silver(I) Complexes of a Heterotopic NHC-Bridged
 Bis-Bipyridine Ligand
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3512
_journal_paper_doi               10.1021/om201226s
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C200 H160 Ag4 B4 N26 O'
_chemical_formula_weight         3418.26
_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                 91.163(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.104(4)
_cell_length_b                   20.995(7)
_cell_length_c                   31.011(10)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.20
_cell_volume                     8530(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.1422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54577
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         14999
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+1.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                7999
_reflns_number_total             14999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201226s_si_002.cif
_cod_data_source_block           L2Ag2(BPh4)2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4078212
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 0.31708(5) 0.19229(3) 0.29096(2) 0.0351(2) Uani 1 1 d . . .
Ag2 Ag 0.66475(6) 0.13139(3) 0.15905(2) 0.0403(2) Uani 1 1 d . . .
O1 O 0.5000 0.0000 0.0000 0.57(4) Uani 1 2 d S . .
N1 N 0.3239(5) 0.1825(3) 0.3636(2) 0.0295(17) Uani 1 1 d . . .
N2 N 0.4898(6) 0.1708(4) 0.3117(2) 0.038(2) Uani 1 1 d . . .
N3 N 0.7503(5) 0.2123(3) 0.2350(2) 0.0282(17) Uani 1 1 d . . .
N4 N 0.7371(5) 0.2676(3) 0.1772(2) 0.0282(17) Uani 1 1 d . . .
N5 N 0.5347(7) 0.4236(4) 0.1191(4) 0.073(3) Uani 1 1 d . . .
N6 N 0.2658(6) 0.4025(4) 0.0973(3) 0.046(2) Uani 1 1 d . . .
N7 N 0.6667(6) 0.0443(4) 0.1188(2) 0.041(2) Uani 1 1 d . . .
N8 N 0.4924(5) 0.0946(3) 0.1505(2) 0.0351(19) Uani 1 1 d . . .
N9 N 0.2314(5) 0.1883(3) 0.1956(2) 0.0266(16) Uani 1 1 d . . .
N10 N 0.2551(5) 0.2833(3) 0.2175(2) 0.0303(18) Uani 1 1 d . . .
N11 N 0.4510(6) 0.3321(3) 0.3421(2) 0.0345(18) Uani 1 1 d . . .
N12 N 0.7222(6) 0.3495(3) 0.3325(2) 0.0312(18) Uani 1 1 d . . .
N13 N 0.550(2) 0.4270(11) 0.0074(7) 0.32(2) Uani 1 1 d D . .
C1 C 0.2457(7) 0.1892(5) 0.3898(3) 0.039(2) Uani 1 1 d . . .
H1 H 0.1798 0.1913 0.3765 0.047 Uiso 1 1 calc R . .
C2 C 0.2494(8) 0.1933(6) 0.4326(3) 0.065(4) Uani 1 1 d . . .
H2 H 0.1896 0.1992 0.4490 0.078 Uiso 1 1 calc R . .
C3 C 0.3447(11) 0.1886(9) 0.4520(4) 0.113(7) Uani 1 1 d . . .
H3 H 0.3524 0.1895 0.4825 0.135 Uiso 1 1 calc R . .
C4 C 0.4291(9) 0.1824(9) 0.4261(3) 0.104(6) Uani 1 1 d . . .
H4 H 0.4953 0.1812 0.4391 0.125 Uiso 1 1 calc R . .
C5 C 0.4190(7) 0.1781(5) 0.3827(3) 0.039(2) Uani 1 1 d . . .
C6 C 0.5074(7) 0.1721(4) 0.3537(3) 0.030(2) Uani 1 1 d . . .
C7 C 0.6059(7) 0.1673(5) 0.3699(3) 0.041(2) Uani 1 1 d . . .
H7 H 0.6187 0.1662 0.4001 0.050 Uiso 1 1 calc R . .
C8 C 0.6860(7) 0.1643(5) 0.3414(3) 0.044(3) Uani 1 1 d . . .
H8 H 0.7543 0.1622 0.3521 0.052 Uiso 1 1 calc R . .
C9 C 0.6671(7) 0.1644(4) 0.2980(3) 0.030(2) Uani 1 1 d . . .
C10 C 0.5657(7) 0.1687(4) 0.2849(3) 0.033(2) Uani 1 1 d . . .
H10 H 0.5504 0.1703 0.2548 0.040 Uiso 1 1 calc R . .
C11 C 0.7504(7) 0.1591(5) 0.2656(3) 0.037(2) Uani 1 1 d . . .
H11A H 0.8172 0.1575 0.2810 0.045 Uiso 1 1 calc R . .
H11B H 0.7418 0.1187 0.2494 0.045 Uiso 1 1 calc R . .
C12 C 0.7798(7) 0.2737(5) 0.2455(3) 0.039(2) Uani 1 1 d . . .
H12 H 0.8009 0.2885 0.2732 0.047 Uiso 1 1 calc R . .
C13 C 0.7732(7) 0.3076(5) 0.2099(3) 0.035(2) Uani 1 1 d . . .
H13 H 0.7900 0.3514 0.2070 0.043 Uiso 1 1 calc R . .
C14 C 0.7222(6) 0.2088(4) 0.1926(3) 0.029(2) Uani 1 1 d . . .
C15 C 0.7188(7) 0.2867(5) 0.1333(3) 0.037(2) Uani 1 1 d . . .
H15A H 0.7169 0.2483 0.1148 0.045 Uiso 1 1 calc R . .
H15B H 0.7762 0.3137 0.1239 0.045 Uiso 1 1 calc R . .
C16 C 0.6200(7) 0.3231(4) 0.1270(3) 0.036(2) Uani 1 1 d . . .
C17 C 0.5262(7) 0.2929(5) 0.1225(3) 0.046(3) Uani 1 1 d . . .
H17 H 0.5219 0.2480 0.1255 0.055 Uiso 1 1 calc R . .
C18 C 0.4400(8) 0.3278(5) 0.1136(3) 0.044(3) Uani 1 1 d . . .
H18 H 0.3759 0.3071 0.1100 0.052 Uiso 1 1 calc R . .
C19 C 0.4467(7) 0.3911(5) 0.1100(3) 0.044(3) Uani 1 1 d . . .
C20 C 0.6187(8) 0.3874(5) 0.1268(4) 0.063(3) Uani 1 1 d . . .
H20 H 0.6813 0.4088 0.1325 0.076 Uiso 1 1 calc R . .
C21 C 0.3573(8) 0.4321(5) 0.0967(4) 0.052(3) Uani 1 1 d . . .
C22 C 0.3670(9) 0.4939(5) 0.0853(4) 0.068(4) Uani 1 1 d . . .
H22 H 0.4316 0.5144 0.0869 0.082 Uiso 1 1 calc R . .
C23 C 0.2803(11) 0.5271(6) 0.0710(4) 0.080(4) Uani 1 1 d . . .
H23 H 0.2853 0.5705 0.0626 0.096 Uiso 1 1 calc R . .
C24 C 0.1897(9) 0.4971(6) 0.0693(4) 0.066(3) Uani 1 1 d . . .
H24 H 0.1305 0.5181 0.0583 0.079 Uiso 1 1 calc R . .
C25 C 0.1848(8) 0.4361(6) 0.0837(3) 0.058(3) Uani 1 1 d . . .
H25 H 0.1198 0.4161 0.0840 0.069 Uiso 1 1 calc R . .
C26 C 0.7523(8) 0.0218(5) 0.1011(3) 0.044(3) Uani 1 1 d . . .
H26 H 0.8121 0.0474 0.1033 0.053 Uiso 1 1 calc R . .
C27 C 0.7592(9) -0.0343(5) 0.0804(3) 0.051(3) Uani 1 1 d . . .
H27 H 0.8215 -0.0482 0.0685 0.061 Uiso 1 1 calc R . .
C28 C 0.6706(10) -0.0711(5) 0.0773(4) 0.063(3) Uani 1 1 d . . .
H28 H 0.6718 -0.1114 0.0635 0.075 Uiso 1 1 calc R . .
C29 C 0.5829(9) -0.0487(5) 0.0942(3) 0.054(3) Uani 1 1 d . . .
H29 H 0.5227 -0.0738 0.0925 0.065 Uiso 1 1 calc R . .
C30 C 0.5805(7) 0.0108(4) 0.1141(3) 0.034(2) Uani 1 1 d . . .
C31 C 0.4849(7) 0.0364(4) 0.1337(3) 0.028(2) Uani 1 1 d . . .
C32 C 0.3947(8) 0.0028(5) 0.1347(3) 0.047(3) Uani 1 1 d . . .
H32 H 0.3901 -0.0386 0.1224 0.057 Uiso 1 1 calc R . .
C33 C 0.3108(8) 0.0301(5) 0.1537(3) 0.048(3) Uani 1 1 d . . .
H33 H 0.2481 0.0074 0.1542 0.057 Uiso 1 1 calc R . .
C34 C 0.3171(7) 0.0895(4) 0.1719(3) 0.032(2) Uani 1 1 d . . .
C35 C 0.4103(7) 0.1195(5) 0.1696(3) 0.044(3) Uani 1 1 d . . .
H35 H 0.4170 0.1605 0.1824 0.053 Uiso 1 1 calc R . .
C36 C 0.2272(7) 0.1188(4) 0.1940(3) 0.035(2) Uani 1 1 d . . .
H36A H 0.1637 0.1057 0.1787 0.042 Uiso 1 1 calc R . .
H36B H 0.2245 0.1022 0.2239 0.042 Uiso 1 1 calc R . .
C37 C 0.2080(7) 0.2271(5) 0.1610(3) 0.037(2) Uani 1 1 d . . .
H37 H 0.1846 0.2141 0.1332 0.044 Uiso 1 1 calc R . .
C38 C 0.2246(7) 0.2861(5) 0.1745(3) 0.040(2) Uani 1 1 d . . .
H38 H 0.2170 0.3237 0.1577 0.048 Uiso 1 1 calc R . .
C39 C 0.2590(6) 0.2218(4) 0.2317(3) 0.026(2) Uani 1 1 d . . .
C40 C 0.2685(7) 0.3382(4) 0.2458(3) 0.039(2) Uani 1 1 d . . .
H40A H 0.2114 0.3396 0.2662 0.047 Uiso 1 1 calc R . .
H40B H 0.2658 0.3776 0.2283 0.047 Uiso 1 1 calc R . .
C41 C 0.3685(6) 0.3364(4) 0.2712(3) 0.032(2) Uani 1 1 d . . .
C42 C 0.4619(7) 0.3420(4) 0.2525(3) 0.036(2) Uani 1 1 d . . .
H42 H 0.4665 0.3453 0.2220 0.043 Uiso 1 1 calc R . .
C43 C 0.5500(7) 0.3430(4) 0.2783(3) 0.034(2) Uani 1 1 d . . .
H43 H 0.6151 0.3479 0.2658 0.041 Uiso 1 1 calc R . .
C44 C 0.3681(7) 0.3326(4) 0.3159(3) 0.039(2) Uani 1 1 d . . .
H44 H 0.3035 0.3300 0.3291 0.047 Uiso 1 1 calc R . .
C45 C 0.5414(7) 0.3368(4) 0.3224(3) 0.030(2) Uani 1 1 d . . .
C46 C 0.6336(7) 0.3367(4) 0.3521(3) 0.027(2) Uani 1 1 d . . .
C47 C 0.6271(8) 0.3258(4) 0.3955(3) 0.039(2) Uani 1 1 d . . .
H47 H 0.5629 0.3181 0.4082 0.047 Uiso 1 1 calc R . .
C48 C 0.7154(9) 0.3260(5) 0.4202(3) 0.043(3) Uani 1 1 d . . .
H48 H 0.7135 0.3180 0.4503 0.052 Uiso 1 1 calc R . .
C49 C 0.8071(9) 0.3381(5) 0.4004(3) 0.049(3) Uani 1 1 d . . .
H49 H 0.8690 0.3383 0.4169 0.059 Uiso 1 1 calc R . .
C50 C 0.8080(7) 0.3498(4) 0.3573(3) 0.036(2) Uani 1 1 d . . .
H50 H 0.8714 0.3586 0.3442 0.043 Uiso 1 1 calc R . .
C51 C 1.0333(8) 0.2401(5) 0.0203(3) 0.040(2) Uani 1 1 d . . .
C52 C 1.0261(11) 0.1811(5) -0.0019(3) 0.069(4) Uani 1 1 d . . .
H52 H 0.9640 0.1704 -0.0164 0.083 Uiso 1 1 calc R . .
C53 C 1.1063(15) 0.1390(7) -0.0029(4) 0.101(6) Uani 1 1 d . . .
H53 H 1.0976 0.0992 -0.0171 0.122 Uiso 1 1 calc R . .
C54 C 1.1990(13) 0.1534(9) 0.0162(5) 0.104(6) Uani 1 1 d . . .
H54 H 1.2537 0.1237 0.0153 0.125 Uiso 1 1 calc R . .
C55 C 1.2118(10) 0.2105(7) 0.0363(4) 0.072(4) Uani 1 1 d . . .
H55 H 1.2761 0.2209 0.0491 0.087 Uiso 1 1 calc R . .
C56 C 1.1318(8) 0.2536(5) 0.0383(3) 0.049(3) Uani 1 1 d . . .
H56 H 1.1431 0.2935 0.0521 0.058 Uiso 1 1 calc R . .
C57 C 0.9617(7) 0.3370(4) -0.0204(3) 0.034(2) Uani 1 1 d . . .
C58 C 0.9277(7) 0.3213(5) -0.0623(3) 0.041(2) Uani 1 1 d . . .
H58 H 0.8822 0.2863 -0.0657 0.049 Uiso 1 1 calc R . .
C59 C 0.9567(8) 0.3536(5) -0.0989(3) 0.045(3) Uani 1 1 d . . .
H59 H 0.9342 0.3396 -0.1266 0.054 Uiso 1 1 calc R . .
C60 C 1.0200(8) 0.4074(5) -0.0945(3) 0.047(3) Uani 1 1 d . . .
H60 H 1.0387 0.4315 -0.1190 0.056 Uiso 1 1 calc R . .
C61 C 1.0534(7) 0.4239(5) -0.0547(3) 0.041(2) Uani 1 1 d . . .
H61 H 1.0971 0.4598 -0.0515 0.049 Uiso 1 1 calc R . .
C62 C 1.0262(7) 0.3906(5) -0.0187(3) 0.040(2) Uani 1 1 d . . .
H62 H 1.0521 0.4043 0.0086 0.048 Uiso 1 1 calc R . .
C63 C 0.9443(6) 0.3335(4) 0.0664(3) 0.029(2) Uani 1 1 d . . .
C64 C 0.8981(7) 0.3947(4) 0.0690(3) 0.035(2) Uani 1 1 d . . .
H64 H 0.8704 0.4135 0.0435 0.042 Uiso 1 1 calc R . .
C65 C 0.8922(7) 0.4275(5) 0.1074(3) 0.036(2) Uani 1 1 d . . .
H65 H 0.8593 0.4678 0.1077 0.043 Uiso 1 1 calc R . .
C66 C 0.9329(7) 0.4031(4) 0.1452(3) 0.035(2) Uani 1 1 d . . .
H66 H 0.9304 0.4264 0.1714 0.042 Uiso 1 1 calc R . .
C67 C 0.9770(6) 0.3440(4) 0.1436(3) 0.030(2) Uani 1 1 d . . .
H67 H 1.0053 0.3261 0.1693 0.036 Uiso 1 1 calc R . .
C68 C 0.9812(6) 0.3101(4) 0.1058(3) 0.031(2) Uani 1 1 d . . .
H68 H 1.0106 0.2688 0.1066 0.037 Uiso 1 1 calc R . .
C69 C 0.8268(8) 0.2611(4) 0.0201(3) 0.037(2) Uani 1 1 d . . .
C70 C 0.8036(9) 0.2009(5) 0.0370(3) 0.053(3) Uani 1 1 d . . .
H70 H 0.8581 0.1744 0.0468 0.063 Uiso 1 1 calc R . .
C71 C 0.7044(11) 0.1785(6) 0.0402(3) 0.065(4) Uani 1 1 d . . .
H71 H 0.6928 0.1368 0.0509 0.078 Uiso 1 1 calc R . .
C72 C 0.6242(10) 0.2153(7) 0.0282(4) 0.068(4) Uani 1 1 d . . .
H72 H 0.5565 0.1999 0.0311 0.082 Uiso 1 1 calc R . .
C73 C 0.6414(9) 0.2755(6) 0.0117(4) 0.059(3) Uani 1 1 d . . .
H73 H 0.5853 0.3013 0.0028 0.071 Uiso 1 1 calc R . .
C74 C 0.7421(8) 0.2987(5) 0.0082(3) 0.049(3) Uani 1 1 d . . .
H74 H 0.7527 0.3406 -0.0024 0.058 Uiso 1 1 calc R . .
C75 C 0.1409(6) 0.4918(4) 0.2573(3) 0.026(2) Uani 1 1 d . . .
C76 C 0.1545(7) 0.4940(4) 0.2129(3) 0.032(2) Uani 1 1 d . . .
H76 H 0.0959 0.4914 0.1945 0.038 Uiso 1 1 calc R . .
C77 C 0.2507(7) 0.4999(4) 0.1941(3) 0.039(2) Uani 1 1 d . . .
H77 H 0.2562 0.5025 0.1636 0.047 Uiso 1 1 calc R . .
C78 C 0.3364(7) 0.5020(4) 0.2201(3) 0.038(2) Uani 1 1 d . . .
H78 H 0.4019 0.5054 0.2077 0.045 Uiso 1 1 calc R . .
C79 C 0.3276(6) 0.4992(4) 0.2638(3) 0.029(2) Uani 1 1 d . . .
H79 H 0.3872 0.5000 0.2818 0.035 Uiso 1 1 calc R . .
C80 C 0.2319(7) 0.4950(4) 0.2822(3) 0.032(2) Uani 1 1 d . . .
H80 H 0.2277 0.4942 0.3128 0.038 Uiso 1 1 calc R . .
C81 C 0.0361(6) 0.4060(4) 0.2956(3) 0.026(2) Uani 1 1 d . . .
C82 C 0.0742(6) 0.3842(4) 0.3352(3) 0.027(2) Uani 1 1 d . . .
H82 H 0.0949 0.4146 0.3563 0.032 Uiso 1 1 calc R . .
C83 C 0.0833(7) 0.3200(4) 0.3453(3) 0.036(2) Uani 1 1 d . . .
H83 H 0.1073 0.3074 0.3731 0.043 Uiso 1 1 calc R . .
C84 C 0.0574(7) 0.2746(5) 0.3150(3) 0.043(3) Uani 1 1 d . . .
H84 H 0.0646 0.2307 0.3218 0.052 Uiso 1 1 calc R . .
C85 C 0.0213(7) 0.2926(4) 0.2752(3) 0.034(2) Uani 1 1 d . . .
H85 H 0.0039 0.2615 0.2540 0.041 Uiso 1 1 calc R . .
C86 C 0.0107(6) 0.3567(4) 0.2662(3) 0.029(2) Uani 1 1 d . . .
H86 H -0.0154 0.3684 0.2385 0.034 Uiso 1 1 calc R . .
C87 C 0.0226(6) 0.5287(4) 0.3231(2) 0.025(2) Uani 1 1 d . . .
C88 C -0.0314(7) 0.5133(4) 0.3602(3) 0.032(2) Uani 1 1 d . . .
H88 H -0.0577 0.4714 0.3631 0.039 Uiso 1 1 calc R . .
C89 C -0.0479(7) 0.5572(5) 0.3929(3) 0.037(2) Uani 1 1 d . . .
H89 H -0.0858 0.5448 0.4173 0.044 Uiso 1 1 calc R . .
C90 C -0.0106(7) 0.6178(4) 0.3905(3) 0.034(2) Uani 1 1 d . . .
H90 H -0.0212 0.6476 0.4131 0.041 Uiso 1 1 calc R . .
C91 C 0.0434(7) 0.6349(5) 0.3541(3) 0.037(2) Uani 1 1 d . . .
H91 H 0.0699 0.6768 0.3518 0.045 Uiso 1 1 calc R . .
C92 C 0.0592(6) 0.5922(4) 0.3212(3) 0.028(2) Uani 1 1 d . . .
H92 H 0.0954 0.6056 0.2965 0.034 Uiso 1 1 calc R . .
C93 C -0.0687(6) 0.4973(4) 0.2521(3) 0.0225(19) Uani 1 1 d . . .
C94 C -0.1618(6) 0.4659(4) 0.2556(3) 0.028(2) Uani 1 1 d . . .
H94 H -0.1653 0.4312 0.2752 0.034 Uiso 1 1 calc R . .
C95 C -0.2483(7) 0.4816(4) 0.2327(3) 0.032(2) Uani 1 1 d . . .
H95 H -0.3099 0.4591 0.2376 0.039 Uiso 1 1 calc R . .
C96 C -0.2466(7) 0.5304(5) 0.2022(3) 0.036(2) Uani 1 1 d . . .
H96 H -0.3054 0.5402 0.1851 0.044 Uiso 1 1 calc R . .
C97 C -0.1578(8) 0.5637(4) 0.1978(3) 0.038(2) Uani 1 1 d . . .
H97 H -0.1549 0.5980 0.1778 0.045 Uiso 1 1 calc R . .
C98 C -0.0730(7) 0.5480(4) 0.2220(3) 0.030(2) Uani 1 1 d . . .
H98 H -0.0131 0.5727 0.2184 0.036 Uiso 1 1 calc R . .
C99 C 0.601(3) 0.462(2) 0.0268(16) 1.4(2) Uani 0.50 1 d PD A 1
C99A C 0.541(6) 0.5168(17) 0.014(4) 0.35(6) Uani 0.50 1 d PD . 2
C100 C 0.6556(19) 0.5164(13) 0.0415(10) 0.219(15) Uani 1 1 d D . .
B1 B 0.9415(9) 0.2931(5) 0.0212(3) 0.036(3) Uani 1 1 d . . .
B2 B 0.0334(8) 0.4806(4) 0.2815(3) 0.024(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
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
C39 Ag1 N1 156.6(3) . .
C39 Ag1 N2 128.8(3) . .
N1 Ag1 N2 72.3(3) . .
C14 Ag2 N7 157.8(3) . .
C14 Ag2 N8 130.0(3) . .
N7 Ag2 N8 72.2(3) . .
C1 N1 C5 116.6(8) . .
C1 N1 Ag1 125.8(6) . .
C5 N1 Ag1 117.0(6) . .
C10 N2 C6 120.5(8) . .
C10 N2 Ag1 124.4(6) . .
C6 N2 Ag1 114.1(6) . .
C14 N3 C12 110.3(8) . .
C14 N3 C11 125.5(7) . .
C12 N3 C11 124.2(8) . .
C14 N4 C13 110.4(8) . .
C14 N4 C15 124.9(7) . .
C13 N4 C15 124.7(8) . .
C20 N5 C19 115.8(9) . .
C25 N6 C21 116.8(9) . .
C30 N7 C26 118.8(9) . .
C30 N7 Ag2 118.5(6) . .
C26 N7 Ag2 122.6(7) . .
C31 N8 C35 118.4(8) . .
C31 N8 Ag2 113.6(6) . .
C35 N8 Ag2 126.0(6) . .
C39 N9 C37 112.7(7) . .
C39 N9 C36 123.4(7) . .
C37 N9 C36 123.9(7) . .
C39 N10 C38 111.0(7) . .
C39 N10 C40 123.4(7) . .
C38 N10 C40 125.2(8) . .
C44 N11 C45 115.7(8) . .
C46 N12 C50 117.3(8) . .
C99 N13 C99A 99(4) . 3_665
C99 N13 C99A 50(4) . .
C99A N13 C99A 49(2) 3_665 .
N1 C1 C2 127.2(9) . .
C1 C2 C3 116.4(11) . .
C2 C3 C4 118.7(11) . .
C5 C4 C3 121.3(11) . .
C4 C5 N1 119.7(9) . .
C4 C5 C6 123.2(9) . .
N1 C5 C6 117.1(8) . .
N2 C6 C7 120.1(9) . .
N2 C6 C5 118.5(8) . .
C7 C6 C5 121.4(8) . .
C6 C7 C8 119.1(9) . .
C9 C8 C7 120.2(9) . .
C8 C9 C10 116.4(8) . .
C8 C9 C11 122.7(8) . .
C10 C9 C11 120.9(8) . .
N2 C10 C9 123.5(8) . .
N3 C11 C9 112.7(7) . .
C13 C12 N3 107.1(8) . .
C12 C13 N4 107.4(8) . .
N4 C14 N3 104.8(7) . .
N4 C14 Ag2 126.9(6) . .
N3 C14 Ag2 128.3(6) . .
N4 C15 C16 112.9(7) . .
C20 C16 C17 116.5(9) . .
C20 C16 C15 121.1(9) . .
C17 C16 C15 122.4(9) . .
C18 C17 C16 120.0(10) . .
C19 C18 C17 119.5(10) . .
C18 C19 N5 122.5(9) . .
C18 C19 C21 122.7(9) . .
N5 C19 C21 114.8(9) . .
C16 C20 N5 124.9(10) . .
C22 C21 N6 122.3(10) . .
C22 C21 C19 122.9(10) . .
N6 C21 C19 114.7(9) . .
C21 C22 C23 118.7(12) . .
C24 C23 C22 119.5(12) . .
C23 C24 C25 118.5(11) . .
N6 C25 C24 124.0(11) . .
N7 C26 C27 124.5(10) . .
C26 C27 C28 117.1(10) . .
C29 C28 C27 119.4(10) . .
C28 C29 C30 120.6(11) . .
N7 C30 C29 119.5(9) . .
N7 C30 C31 118.5(8) . .
C29 C30 C31 121.7(9) . .
N8 C31 C32 121.2(8) . .
N8 C31 C30 115.5(8) . .
C32 C31 C30 123.3(8) . .
C31 C32 C33 119.1(9) . .
C34 C33 C32 120.7(9) . .
C33 C34 C35 116.1(9) . .
C33 C34 C36 121.2(8) . .
C35 C34 C36 122.7(8) . .
N8 C35 C34 124.3(9) . .
N9 C36 C34 113.2(7) . .
C38 C37 N9 106.0(8) . .
C37 C38 N10 107.9(8) . .
N9 C39 N10 102.4(7) . .
N9 C39 Ag1 131.4(6) . .
N10 C39 Ag1 125.4(6) . .
N10 C40 C41 112.6(7) . .
C42 C41 C44 116.7(8) . .
C42 C41 C40 123.3(9) . .
C44 C41 C40 119.9(9) . .
C41 C42 C43 119.7(9) . .
C45 C43 C42 119.0(9) . .
N11 C44 C41 125.8(9) . .
N11 C45 C43 123.1(8) . .
N11 C45 C46 115.2(8) . .
C43 C45 C46 121.7(8) . .
N12 C46 C47 123.2(8) . .
N12 C46 C45 114.4(8) . .
C47 C46 C45 122.4(9) . .
C46 C47 C48 118.6(10) . .
C47 C48 C49 118.9(9) . .
C50 C49 C48 119.6(9) . .
N12 C50 C49 122.4(10) . .
C52 C51 C56 114.5(10) . .
C52 C51 B1 124.0(10) . .
C56 C51 B1 121.1(9) . .
C53 C52 C51 122.0(14) . .
C54 C53 C52 121.2(15) . .
C55 C54 C53 119.4(13) . .
C54 C55 C56 120.6(14) . .
C55 C56 C51 122.1(11) . .
C58 C57 C62 113.6(9) . .
C58 C57 B1 123.6(9) . .
C62 C57 B1 122.4(8) . .
C59 C58 C57 123.9(9) . .
C58 C59 C60 119.1(9) . .
C61 C60 C59 118.4(9) . .
C60 C61 C62 122.0(10) . .
C61 C62 C57 123.0(9) . .
C68 C63 C64 114.1(8) . .
C68 C63 B1 124.7(8) . .
C64 C63 B1 120.9(8) . .
C65 C64 C63 122.1(8) . .
C66 C65 C64 121.5(9) . .
C67 C66 C65 117.5(9) . .
C66 C67 C68 121.6(8) . .
C67 C68 C63 123.1(9) . .
C70 C69 C74 115.4(10) . .
C70 C69 B1 124.3(9) . .
C74 C69 B1 119.5(8) . .
C71 C70 C69 122.8(12) . .
C72 C71 C70 120.8(12) . .
C71 C72 C73 119.5(12) . .
C72 C73 C74 120.2(12) . .
C69 C74 C73 121.3(10) . .
C76 C75 C80 114.6(8) . .
C76 C75 B2 126.2(7) . .
C80 C75 B2 119.0(8) . .
C75 C76 C77 123.3(8) . .
C78 C77 C76 119.3(9) . .
C79 C78 C77 119.9(9) . .
C78 C79 C80 120.4(9) . .
C79 C80 C75 122.5(9) . .
C82 C81 C86 113.7(8) . .
C82 C81 B2 124.0(7) . .
C86 C81 B2 121.9(7) . .
C83 C82 C81 123.1(8) . .
C84 C83 C82 119.9(8) . .
C85 C84 C83 120.2(9) . .
C84 C85 C86 118.8(9) . .
C85 C86 C81 124.2(8) . .
C88 C87 C92 115.4(8) . .
C88 C87 B2 123.7(8) . .
C92 C87 B2 120.5(7) . .
C89 C88 C87 122.3(9) . .
C90 C89 C88 121.1(9) . .
C89 C90 C91 118.2(8) . .
C92 C91 C90 121.4(9) . .
C91 C92 C87 121.6(9) . .
C94 C93 C98 112.7(8) . .
C94 C93 B2 124.0(7) . .
C98 C93 B2 123.2(7) . .
C95 C94 C93 124.3(8) . .
C94 C95 C96 120.4(9) . .
C97 C96 C95 118.0(8) . .
C96 C97 C98 120.3(9) . .
C97 C98 C93 124.4(9) . .
N13 C99 C100 164(7) . .
C99A C99A C100 151(4) 3_665 .
C99A C99A N13 69(2) 3_665 3_665
C100 C99A N13 139(2) . 3_665
C99A C99A N13 62(2) 3_665 .
C100 C99A N13 89.6(13) . .
N13 C99A N13 131(2) 3_665 .
C99 C100 C99A 54(3) . .
C57 B1 C63 112.8(8) . .
C57 B1 C51 104.0(8) . .
C63 B1 C51 111.3(8) . .
C57 B1 C69 112.3(8) . .
C63 B1 C69 103.6(7) . .
C51 B1 C69 113.1(8) . .
C81 B2 C75 104.4(7) . .
C81 B2 C93 111.6(7) . .
C75 B2 C93 114.6(7) . .
C81 B2 C87 112.4(7) . .
C75 B2 C87 111.3(7) . .
C93 B2 C87 102.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C39 2.070(8) .
Ag1 N1 2.261(7) .
Ag1 N2 2.383(7) .
Ag2 C14 2.064(9) .
Ag2 N7 2.214(8) .
Ag2 N8 2.397(7) .
N1 C1 1.329(11) .
N1 C5 1.373(11) .
N2 C10 1.310(11) .
N2 C6 1.320(10) .
N3 C14 1.360(10) .
N3 C12 1.382(11) .
N3 C11 1.464(11) .
N4 C14 1.340(10) .
N4 C13 1.391(10) .
N4 C15 1.436(11) .
N5 C20 1.355(13) .
N5 C19 1.364(13) .
N6 C25 1.337(13) .
N6 C21 1.352(12) .
N7 C30 1.336(12) .
N7 C26 1.345(12) .
N8 C31 1.332(10) .
N8 C35 1.344(11) .
N9 C39 1.365(10) .
N9 C37 1.375(10) .
N9 C36 1.460(11) .
N10 C39 1.366(10) .
N10 C38 1.385(11) .
N10 C40 1.458(11) .
N11 C44 1.342(11) .
N11 C45 1.346(11) .
N12 C46 1.347(11) .
N12 C50 1.350(11) .
N13 C99 1.159(19) .
N13 C99A 1.79(4) 3_665
N13 C99A 1.90(2) .
C1 C2 1.331(13) .
C2 C3 1.378(16) .
C3 C4 1.386(17) .
C4 C5 1.352(13) .
C5 C6 1.486(13) .
C6 C7 1.379(12) .
C7 C8 1.388(13) .
C8 C9 1.362(12) .
C9 C10 1.385(12) .
C9 C11 1.503(12) .
C12 C13 1.317(12) .
C15 C16 1.513(12) .
C16 C20 1.349(14) .
C16 C17 1.388(13) .
C17 C18 1.370(13) .
C18 C19 1.337(13) .
C19 C21 1.506(13) .
C21 C22 1.351(14) .
C22 C23 1.397(15) .
C23 C24 1.343(17) .
C24 C25 1.357(16) .
C26 C27 1.345(14) .
C27 C28 1.396(15) .
C28 C29 1.356(15) .
C29 C30 1.394(13) .
C30 C31 1.503(12) .
C31 C32 1.378(12) .
C32 C33 1.382(13) .
C33 C34 1.373(12) .
C34 C35 1.377(13) .
C34 C36 1.506(12) .
C37 C38 1.325(13) .
C40 C41 1.516(11) .
C41 C42 1.370(12) .
C41 C44 1.389(13) .
C42 C43 1.392(12) .
C43 C45 1.380(12) .
C45 C46 1.505(12) .
C46 C47 1.369(12) .
C47 C48 1.375(13) .
C48 C49 1.382(14) .
C49 C50 1.359(13) .
C51 C52 1.419(14) .
C51 C56 1.424(14) .
C51 B1 1.640(14) .
C52 C53 1.375(17) .
C53 C54 1.37(2) .
C54 C55 1.36(2) .
C55 C56 1.388(15) .
C57 C58 1.404(12) .
C57 C62 1.408(13) .
C57 B1 1.612(14) .
C58 C59 1.382(13) .
C59 C60 1.406(14) .
C60 C61 1.346(13) .
C61 C62 1.371(13) .
C63 C68 1.394(11) .
C63 C64 1.423(12) .
C63 B1 1.637(14) .
C64 C65 1.378(12) .
C65 C66 1.377(12) .
C66 C67 1.370(12) .
C67 C68 1.373(12) .
C69 C70 1.404(13) .
C69 C74 1.406(14) .
C69 B1 1.647(15) .
C70 C71 1.387(16) .
C71 C72 1.350(17) .
C72 C73 1.384(16) .
C73 C74 1.413(14) .
C75 C76 1.391(11) .
C75 C80 1.410(11) .
C75 B2 1.627(13) .
C76 C77 1.406(12) .
C77 C78 1.371(13) .
C78 C79 1.364(12) .
C79 C80 1.392(12) .
C81 C82 1.394(11) .
C81 C86 1.415(11) .
C81 B2 1.626(12) .
C82 C83 1.388(12) .
C83 C84 1.375(12) .
C84 C85 1.367(12) .
C85 C86 1.381(11) .
C87 C88 1.401(11) .
C87 C92 1.418(12) .
C87 B2 1.647(12) .
C88 C89 1.390(12) .
C89 C90 1.367(13) .
C90 C91 1.392(13) .
C91 C92 1.377(12) .
C93 C94 1.393(11) .
C93 C98 1.413(11) .
C93 B2 1.642(12) .
C94 C95 1.365(11) .
C95 C96 1.395(12) .
C96 C97 1.367(13) .
C97 C98 1.369(12) .
C99 C100 1.417(19) .
C99A C99A 1.53(7) 3_665
C99A C100 1.72(2) .
C99A N13 1.79(4) 3_665
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
C39 Ag1 N1 C1 21.7(12) . .
N2 Ag1 N1 C1 178.4(8) . .
C39 Ag1 N1 C5 -148.6(8) . .
N2 Ag1 N1 C5 8.2(7) . .
C39 Ag1 N2 C10 -8.4(9) . .
N1 Ag1 N2 C10 -176.9(8) . .
C39 Ag1 N2 C6 160.1(6) . .
N1 Ag1 N2 C6 -8.3(6) . .
C14 Ag2 N7 C30 170.5(8) . .
N8 Ag2 N7 C30 -8.2(6) . .
C14 Ag2 N7 C26 -5.4(13) . .
N8 Ag2 N7 C26 175.9(8) . .
C14 Ag2 N8 C31 -167.7(6) . .
N7 Ag2 N8 C31 11.6(6) . .
C14 Ag2 N8 C35 -4.2(10) . .
N7 Ag2 N8 C35 175.2(9) . .
C5 N1 C1 C2 1.3(16) . .
Ag1 N1 C1 C2 -169.0(9) . .
N1 C1 C2 C3 -2(2) . .
C1 C2 C3 C4 2(3) . .
C2 C3 C4 C5 -3(3) . .
C3 C4 C5 N1 3(2) . .
C3 C4 C5 C6 179.4(14) . .
C1 N1 C5 C4 -1.7(16) . .
Ag1 N1 C5 C4 169.5(11) . .
C1 N1 C5 C6 -178.6(8) . .
Ag1 N1 C5 C6 -7.5(11) . .
C10 N2 C6 C7 -3.9(14) . .
Ag1 N2 C6 C7 -173.0(7) . .
C10 N2 C6 C5 176.6(9) . .
Ag1 N2 C6 C5 7.5(10) . .
C4 C5 C6 N2 -177.3(12) . .
N1 C5 C6 N2 -0.4(13) . .
C4 C5 C6 C7 3.2(17) . .
N1 C5 C6 C7 -179.9(9) . .
N2 C6 C7 C8 3.0(15) . .
C5 C6 C7 C8 -177.5(9) . .
C6 C7 C8 C9 -1.7(15) . .
C7 C8 C9 C10 1.1(14) . .
C7 C8 C9 C11 -178.0(9) . .
C6 N2 C10 C9 3.5(14) . .
Ag1 N2 C10 C9 171.4(7) . .
C8 C9 C10 N2 -2.1(14) . .
C11 C9 C10 N2 177.1(9) . .
C14 N3 C11 C9 -108.7(9) . .
C12 N3 C11 C9 71.7(10) . .
C8 C9 C11 N3 -123.5(9) . .
C10 C9 C11 N3 57.4(11) . .
C14 N3 C12 C13 -1.8(10) . .
C11 N3 C12 C13 177.8(8) . .
N3 C12 C13 N4 1.4(10) . .
C14 N4 C13 C12 -0.5(10) . .
C15 N4 C13 C12 179.7(8) . .
C13 N4 C14 N3 -0.6(9) . .
C15 N4 C14 N3 179.2(7) . .
C13 N4 C14 Ag2 177.6(6) . .
C15 N4 C14 Ag2 -2.5(12) . .
C12 N3 C14 N4 1.5(9) . .
C11 N3 C14 N4 -178.2(7) . .
C12 N3 C14 Ag2 -176.7(6) . .
C11 N3 C14 Ag2 3.6(12) . .
N7 Ag2 C14 N4 90.2(11) . .
N8 Ag2 C14 N4 -91.5(8) . .
N7 Ag2 C14 N3 -91.9(11) . .
N8 Ag2 C14 N3 86.4(8) . .
C14 N4 C15 C16 102.1(10) . .
C13 N4 C15 C16 -78.1(10) . .
N4 C15 C16 C20 96.1(12) . .
N4 C15 C16 C17 -81.9(11) . .
C20 C16 C17 C18 6.9(15) . .
C15 C16 C17 C18 -175.1(9) . .
C16 C17 C18 C19 -1.0(16) . .
C17 C18 C19 N5 -6.9(17) . .
C17 C18 C19 C21 174.8(10) . .
C20 N5 C19 C18 8.1(18) . .
C20 N5 C19 C21 -173.4(10) . .
C17 C16 C20 N5 -5.6(18) . .
C15 C16 C20 N5 176.3(11) . .
C19 N5 C20 C16 -1.7(19) . .
C25 N6 C21 C22 3.9(17) . .
C25 N6 C21 C19 -176.7(9) . .
C18 C19 C21 C22 -167.4(12) . .
N5 C19 C21 C22 14.1(17) . .
C18 C19 C21 N6 13.1(16) . .
N5 C19 C21 N6 -165.3(10) . .
N6 C21 C22 C23 -4(2) . .
C19 C21 C22 C23 176.4(11) . .
C21 C22 C23 C24 1(2) . .
C22 C23 C24 C25 3(2) . .
C21 N6 C25 C24 0.2(17) . .
C23 C24 C25 N6 -4(2) . .
C30 N7 C26 C27 -3.4(15) . .
Ag2 N7 C26 C27 172.5(8) . .
N7 C26 C27 C28 0.2(16) . .
C26 C27 C28 C29 1.1(17) . .
C27 C28 C29 C30 0.8(17) . .
C26 N7 C30 C29 5.2(13) . .
Ag2 N7 C30 C29 -170.9(7) . .
C26 N7 C30 C31 -179.5(8) . .
Ag2 N7 C30 C31 4.4(11) . .
C28 C29 C30 N7 -4.0(16) . .
C28 C29 C30 C31 -179.1(10) . .
C35 N8 C31 C32 1.7(14) . .
Ag2 N8 C31 C32 166.6(7) . .
C35 N8 C31 C30 -178.2(8) . .
Ag2 N8 C31 C30 -13.3(9) . .
N7 C30 C31 N8 6.8(12) . .
C29 C30 C31 N8 -178.1(9) . .
N7 C30 C31 C32 -173.1(9) . .
C29 C30 C31 C32 2.1(14) . .
N8 C31 C32 C33 -0.4(15) . .
C30 C31 C32 C33 179.5(9) . .
C31 C32 C33 C34 -0.8(16) . .
C32 C33 C34 C35 0.5(15) . .
C32 C33 C34 C36 -178.0(9) . .
C31 N8 C35 C34 -2.0(15) . .
Ag2 N8 C35 C34 -164.9(7) . .
C33 C34 C35 N8 0.9(15) . .
C36 C34 C35 N8 179.4(9) . .
C39 N9 C36 C34 -102.8(9) . .
C37 N9 C36 C34 77.2(10) . .
C33 C34 C36 N9 -156.3(9) . .
C35 C34 C36 N9 25.3(12) . .
C39 N9 C37 C38 2.5(10) . .
C36 N9 C37 C38 -177.6(8) . .
N9 C37 C38 N10 -1.7(10) . .
C39 N10 C38 C37 0.5(10) . .
C40 N10 C38 C37 -171.8(8) . .
C37 N9 C39 N10 -2.1(9) . .
C36 N9 C39 N10 178.0(7) . .
C37 N9 C39 Ag1 -172.4(6) . .
C36 N9 C39 Ag1 7.7(12) . .
C38 N10 C39 N9 0.9(9) . .
C40 N10 C39 N9 173.4(7) . .
C38 N10 C39 Ag1 172.0(6) . .
C40 N10 C39 Ag1 -15.5(11) . .
N1 Ag1 C39 N9 -124.3(8) . .
N2 Ag1 C39 N9 84.5(8) . .
N1 Ag1 C39 N10 67.4(11) . .
N2 Ag1 C39 N10 -83.8(8) . .
C39 N10 C40 C41 56.2(12) . .
C38 N10 C40 C41 -132.4(9) . .
N10 C40 C41 C42 67.0(12) . .
N10 C40 C41 C44 -116.8(9) . .
C44 C41 C42 C43 0.6(13) . .
C40 C41 C42 C43 176.9(8) . .
C41 C42 C43 C45 1.5(14) . .
C45 N11 C44 C41 1.0(13) . .
C42 C41 C44 N11 -1.9(14) . .
C40 C41 C44 N11 -178.4(8) . .
C44 N11 C45 C43 1.3(12) . .
C44 N11 C45 C46 179.6(7) . .
C42 C43 C45 N11 -2.5(13) . .
C42 C43 C45 C46 179.3(8) . .
C50 N12 C46 C47 1.5(12) . .
C50 N12 C46 C45 -179.7(7) . .
N11 C45 C46 N12 -172.0(7) . .
C43 C45 C46 N12 6.3(12) . .
N11 C45 C46 C47 6.8(12) . .
C43 C45 C46 C47 -174.9(8) . .
N12 C46 C47 C48 -1.8(13) . .
C45 C46 C47 C48 179.4(8) . .
C46 C47 C48 C49 0.8(14) . .
C47 C48 C49 C50 0.4(15) . .
C46 N12 C50 C49 -0.2(13) . .
C48 C49 C50 N12 -0.7(15) . .
C56 C51 C52 C53 4.5(16) . .
B1 C51 C52 C53 177.8(11) . .
C51 C52 C53 C54 -3(2) . .
C52 C53 C54 C55 0(2) . .
C53 C54 C55 C56 1(2) . .
C54 C55 C56 C51 1.1(18) . .
C52 C51 C56 C55 -3.7(14) . .
B1 C51 C56 C55 -177.3(9) . .
C62 C57 C58 C59 1.9(14) . .
B1 C57 C58 C59 -170.4(10) . .
C57 C58 C59 C60 -3.2(15) . .
C58 C59 C60 C61 2.6(15) . .
C59 C60 C61 C62 -1.1(15) . .
C60 C61 C62 C57 -0.1(15) . .
C58 C57 C62 C61 -0.2(14) . .
B1 C57 C62 C61 172.2(9) . .
C68 C63 C64 C65 0.8(13) . .
B1 C63 C64 C65 174.7(9) . .
C63 C64 C65 C66 1.4(14) . .
C64 C65 C66 C67 -1.9(13) . .
C65 C66 C67 C68 0.3(13) . .
C66 C67 C68 C63 2.0(13) . .
C64 C63 C68 C67 -2.4(12) . .
B1 C63 C68 C67 -176.1(8) . .
C74 C69 C70 C71 2.9(14) . .
B1 C69 C70 C71 172.1(9) . .
C69 C70 C71 C72 -2.4(17) . .
C70 C71 C72 C73 1.4(18) . .
C71 C72 C73 C74 -1.1(17) . .
C70 C69 C74 C73 -2.5(14) . .
B1 C69 C74 C73 -172.2(9) . .
C72 C73 C74 C69 1.7(16) . .
C80 C75 C76 C77 -0.9(12) . .
B2 C75 C76 C77 -175.9(8) . .
C75 C76 C77 C78 1.8(14) . .
C76 C77 C78 C79 -0.9(14) . .
C77 C78 C79 C80 -0.8(13) . .
C78 C79 C80 C75 1.7(13) . .
C76 C75 C80 C79 -0.8(12) . .
B2 C75 C80 C79 174.6(7) . .
C86 C81 C82 C83 -1.9(12) . .
B2 C81 C82 C83 -174.7(8) . .
C81 C82 C83 C84 2.3(14) . .
C82 C83 C84 C85 -1.0(14) . .
C83 C84 C85 C86 -0.6(14) . .
C84 C85 C86 C81 0.9(14) . .
C82 C81 C86 C85 0.3(12) . .
B2 C81 C86 C85 173.3(8) . .
C92 C87 C88 C89 -0.1(12) . .
B2 C87 C88 C89 -173.3(8) . .
C87 C88 C89 C90 -0.8(14) . .
C88 C89 C90 C91 0.9(14) . .
C89 C90 C91 C92 0.0(14) . .
C90 C91 C92 C87 -1.0(13) . .
C88 C87 C92 C91 1.0(12) . .
B2 C87 C92 C91 174.4(8) . .
C98 C93 C94 C95 0.2(12) . .
B2 C93 C94 C95 176.7(8) . .
C93 C94 C95 C96 2.5(14) . .
C94 C95 C96 C97 -3.3(13) . .
C95 C96 C97 C98 1.6(13) . .
C96 C97 C98 C93 1.1(14) . .
C94 C93 C98 C97 -2.0(12) . .
B2 C93 C98 C97 -178.5(8) . .
C99A N13 C99 C100 -29(12) 3_665 .
C99A N13 C99 C100 -29(11) . .
C99 N13 C99A C99A -179(14) . 3_665
C99 N13 C99A C100 6(3) . .
C99A N13 C99A C100 -175(15) 3_665 .
C99 N13 C99A N13 -179(14) . 3_665
C99A N13 C99A N13 0.00(2) 3_665 3_665
N13 C99 C100 C99A 30(12) . .
C99A C99A C100 C99 -15(28) 3_665 .
N13 C99A C100 C99 -179(16) 3_665 .
N13 C99A C100 C99 -5(2) . .
C58 C57 B1 C63 -155.8(9) . .
C62 C57 B1 C63 32.5(13) . .
C58 C57 B1 C51 83.5(11) . .
C62 C57 B1 C51 -88.2(10) . .
C58 C57 B1 C69 -39.1(13) . .
C62 C57 B1 C69 149.2(9) . .
C68 C63 B1 C57 -145.3(8) . .
C64 C63 B1 C57 41.5(12) . .
C68 C63 B1 C51 -28.8(12) . .
C64 C63 B1 C51 157.9(8) . .
C68 C63 B1 C69 93.0(10) . .
C64 C63 B1 C69 -80.3(10) . .
C52 C51 B1 C57 -89.0(11) . .
C56 C51 B1 C57 83.9(10) . .
C52 C51 B1 C63 149.3(9) . .
C56 C51 B1 C63 -37.8(12) . .
C52 C51 B1 C69 33.1(13) . .
C56 C51 B1 C69 -154.0(8) . .
C70 C69 B1 C57 146.9(9) . .
C74 C69 B1 C57 -44.3(12) . .
C70 C69 B1 C63 -91.0(11) . .
C74 C69 B1 C63 77.8(10) . .
C70 C69 B1 C51 29.6(13) . .
C74 C69 B1 C51 -161.6(8) . .
C82 C81 B2 C75 91.2(9) . .
C86 C81 B2 C75 -81.0(9) . .
C82 C81 B2 C93 -144.5(8) . .
C86 C81 B2 C93 43.3(11) . .
C82 C81 B2 C87 -29.5(11) . .
C86 C81 B2 C87 158.3(7) . .
C76 C75 B2 C81 101.0(9) . .
C80 C75 B2 C81 -73.8(9) . .
C76 C75 B2 C93 -21.4(11) . .
C80 C75 B2 C93 163.8(7) . .
C76 C75 B2 C87 -137.5(8) . .
C80 C75 B2 C87 47.6(10) . .
C94 C93 B2 C81 29.7(11) . .
C98 C93 B2 C81 -154.2(7) . .
C94 C93 B2 C75 148.1(8) . .
C98 C93 B2 C75 -35.8(11) . .
C94 C93 B2 C87 -91.1(9) . .
C98 C93 B2 C87 85.1(9) . .
C88 C87 B2 C81 -32.9(11) . .
C92 C87 B2 C81 154.3(7) . .
C88 C87 B2 C75 -149.5(8) . .
C92 C87 B2 C75 37.7(10) . .
C88 C87 B2 C93 87.3(9) . .
C92 C87 B2 C93 -85.5(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 144 27 ' '
2 0.000 0.500 0.500 144 27 ' '
3 0.423 0.125 0.059 18 3 ' '
4 0.423 0.375 0.559 18 3 ' '
5 0.450 0.045 0.250 10 1 ' '
6 0.450 0.455 0.750 10 1 ' '
7 0.550 0.545 0.249 10 1 ' '
8 0.577 0.625 0.441 18 3 ' '
9 0.550 0.955 0.749 10 1 ' '
10 0.577 0.875 0.940 18 3 ' '
