#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111127.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_4111127
loop_
_publ_author_name
'Sara R. Halper'
'Loi Do'
'Jay R. Stork'
'Seth M. Cohen'
_publ_section_title
;
 Topological Control in Heterometallic Metal-Organic Frameworks by Anion
 Templating and Metalloligand Design
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15255
_journal_page_last               15268
_journal_paper_doi               10.1021/ja0645483
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C84 H60 Ag2 B2 Co2 F8 N18'
_chemical_formula_sum            'C84 H60 Ag2 B2 Co2 F8 N18'
_chemical_formula_weight         914.36
_chemical_name_common            MOF-Co/AgBF₄-1
_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                 91.533(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.41(2)
_cell_length_b                   26.932(16)
_cell_length_c                   12.365(8)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.33
_cell_volume                     11122(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω
_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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            94777
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.82445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       rod
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.548
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         24306
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0857
_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)+(0.1494P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                15259
_reflns_number_total             24306
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0645483rom20060627_113302_03.cif
_cod_data_source_block           MOF-Co/AgBF~4~-1
_cod_original_cell_volume        11123(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C84 H60 Ag2 B2.00 Co2 F8.00 N18'
_cod_database_code               4111127
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 0.638574(13) 0.280534(16) 0.22189(4) 0.05021(16) Uani 1 1 d . . .
Ag2 Ag 0.857323(13) 0.777517(17) 0.75208(4) 0.05241(16) Uani 1 1 d . . .
Co1 Co 0.38671(2) 0.43014(3) 0.46820(8) 0.0532(3) Uani 1 1 d . . .
Co2 Co 0.88616(2) 0.43224(3) 0.51814(8) 0.0556(3) Uani 1 1 d . . .
C1 C 0.45542(18) 0.4695(2) 0.5936(6) 0.0570(17) Uani 1 1 d . . .
H1 H 0.4390 0.4919 0.6318 0.068 Uiso 1 1 calc R . .
C2 C 0.49633(19) 0.4654(2) 0.6098(7) 0.0630(19) Uani 1 1 d . . .
H2 H 0.5123 0.4839 0.6602 0.076 Uiso 1 1 calc R . .
C3 C 0.50974(19) 0.4299(2) 0.5399(7) 0.068(2) Uani 1 1 d . . .
H3 H 0.5365 0.4188 0.5328 0.082 Uiso 1 1 calc R . .
C4 C 0.47491(19) 0.4130(2) 0.4797(7) 0.0608(18) Uani 1 1 d . . .
C5 C 0.4723(2) 0.3738(2) 0.4049(7) 0.0620(19) Uani 1 1 d . . .
C6 C 0.43742(18) 0.3539(2) 0.3593(7) 0.0608(18) Uani 1 1 d . . .
C7 C 0.4330(2) 0.3128(3) 0.2877(7) 0.072(2) Uani 1 1 d . . .
H7 H 0.4540 0.2940 0.2571 0.087 Uiso 1 1 calc R . .
C8 C 0.3933(2) 0.3057(3) 0.2715(8) 0.075(2) Uani 1 1 d . . .
H8 H 0.3807 0.2805 0.2291 0.090 Uiso 1 1 calc R . .
C9 C 0.3738(2) 0.3442(3) 0.3319(8) 0.075(2) Uani 1 1 d . . .
H9 H 0.3456 0.3485 0.3337 0.090 Uiso 1 1 calc R . .
C10 C 0.51070(18) 0.3532(2) 0.3650(6) 0.0561(17) Uani 1 1 d . . .
C11 C 0.52202(18) 0.3038(2) 0.3877(6) 0.0555(16) Uani 1 1 d . . .
H11 H 0.5058 0.2832 0.4309 0.067 Uiso 1 1 calc R . .
C12 C 0.55729(19) 0.2859(2) 0.3456(6) 0.0542(16) Uani 1 1 d . . .
H12 H 0.5648 0.2525 0.3606 0.065 Uiso 1 1 calc R . .
C13 C 0.53667(19) 0.3818(2) 0.3043(7) 0.0635(19) Uani 1 1 d . . .
H13 H 0.5307 0.4156 0.2884 0.076 Uiso 1 1 calc R . .
C14 C 0.5710(2) 0.3602(2) 0.2679(7) 0.069(2) Uani 1 1 d . . .
H14 H 0.5888 0.3800 0.2275 0.082 Uiso 1 1 calc R . .
C15 C 0.3567(2) 0.4834(2) 0.6579(6) 0.070(2) Uani 1 1 d . . .
H15 H 0.3558 0.4537 0.6991 0.084 Uiso 1 1 calc R . .
C16 C 0.3436(2) 0.5301(3) 0.6966(7) 0.074(2) Uani 1 1 d . . .
H16 H 0.3344 0.5375 0.7668 0.089 Uiso 1 1 calc R . .
C17 C 0.3473(2) 0.5624(3) 0.6112(6) 0.070(2) Uani 1 1 d . . .
H17 H 0.3402 0.5965 0.6099 0.084 Uiso 1 1 calc R . .
C18 C 0.3640(2) 0.5343(2) 0.5239(6) 0.0598(18) Uani 1 1 d . . .
C19 C 0.3745(2) 0.5515(2) 0.4230(6) 0.0598(18) Uani 1 1 d . . .
C20 C 0.39133(19) 0.5248(2) 0.3433(5) 0.0538(16) Uani 1 1 d . . .
C21 C 0.4023(2) 0.5414(2) 0.2359(6) 0.0623(18) Uani 1 1 d . . .
H21 H 0.3993 0.5739 0.2071 0.075 Uiso 1 1 calc R . .
C22 C 0.4178(2) 0.5002(2) 0.1841(7) 0.069(2) Uani 1 1 d . . .
H22 H 0.4285 0.4993 0.1137 0.083 Uiso 1 1 calc R . .
C23 C 0.4147(2) 0.4611(2) 0.2545(7) 0.0654(19) Uani 1 1 d . . .
H23 H 0.4229 0.4284 0.2372 0.078 Uiso 1 1 calc R . .
C24 C 0.3665(2) 0.6053(2) 0.3984(6) 0.0582(17) Uani 1 1 d . . .
C25 C 0.3383(2) 0.6208(2) 0.3236(5) 0.0569(16) Uani 1 1 d . . .
H25 H 0.3219 0.5968 0.2878 0.068 Uiso 1 1 calc R . .
C26 C 0.3330(2) 0.6702(2) 0.2987(6) 0.0575(16) Uani 1 1 d . . .
H26 H 0.3135 0.6793 0.2453 0.069 Uiso 1 1 calc R . .
C27 C 0.3874(2) 0.6429(2) 0.4556(5) 0.0554(16) Uani 1 1 d . . .
H27 H 0.4053 0.6345 0.5137 0.066 Uiso 1 1 calc R . .
C28 C 0.3818(2) 0.6918(2) 0.4276(5) 0.0576(16) Uani 1 1 d . . .
H28 H 0.3970 0.7166 0.4644 0.069 Uiso 1 1 calc R . .
C29 C 0.3165(2) 0.4485(3) 0.3256(5) 0.0621(18) Uani 1 1 d . . .
H29 H 0.3320 0.4653 0.2738 0.075 Uiso 1 1 calc R . .
C30 C 0.2741(2) 0.4423(3) 0.3162(7) 0.080(2) Uani 1 1 d . . .
H30 H 0.2569 0.4539 0.2594 0.096 Uiso 1 1 calc R . .
C31 C 0.2632(2) 0.4154(3) 0.4082(7) 0.083(3) Uani 1 1 d . . .
H31 H 0.2370 0.4056 0.4270 0.099 Uiso 1 1 calc R . .
C32 C 0.29985(19) 0.4058(3) 0.4677(6) 0.0635(18) Uani 1 1 d . . .
C33 C 0.30385(18) 0.3774(3) 0.5610(6) 0.0609(18) Uani 1 1 d . . .
C34 C 0.34062(18) 0.3658(2) 0.6130(6) 0.0613(18) Uani 1 1 d . . .
C35 C 0.3468(2) 0.3350(3) 0.7066(7) 0.071(2) Uani 1 1 d . . .
H35 H 0.3268 0.3186 0.7463 0.085 Uiso 1 1 calc R . .
C36 C 0.3868(2) 0.3338(2) 0.7273(7) 0.0653(19) Uani 1 1 d . . .
H36 H 0.4004 0.3155 0.7827 0.078 Uiso 1 1 calc R . .
C37 C 0.40448(19) 0.3651(2) 0.6510(7) 0.0629(19) Uani 1 1 d . . .
H37 H 0.4324 0.3714 0.6472 0.076 Uiso 1 1 calc R . .
C38 C 0.26684(19) 0.3541(3) 0.6053(7) 0.071(2) Uani 1 1 d . . .
C39 C 0.2539(2) 0.3679(3) 0.7049(7) 0.073(2) Uani 1 1 d . . .
H39 H 0.2677 0.3924 0.7468 0.087 Uiso 1 1 calc R . .
C40 C 0.2196(2) 0.3447(3) 0.7424(7) 0.076(2) Uani 1 1 d . . .
H40 H 0.2109 0.3534 0.8124 0.091 Uiso 1 1 calc R . .
C41 C 0.2451(2) 0.3192(4) 0.5438(7) 0.082(2) Uani 1 1 d . . .
H41 H 0.2529 0.3105 0.4729 0.098 Uiso 1 1 calc R . .
C42 C 0.21187(19) 0.2976(3) 0.5896(6) 0.073(2) Uani 1 1 d . . .
H42 H 0.1983 0.2720 0.5503 0.088 Uiso 1 1 calc R . .
C43 C 0.91898(19) 0.4554(3) 0.7375(6) 0.0634(19) Uani 1 1 d . . .
H43 H 0.9277 0.4223 0.7494 0.076 Uiso 1 1 calc R . .
C44 C 0.9224(2) 0.4933(3) 0.8128(6) 0.067(2) Uani 1 1 d . . .
H44 H 0.9340 0.4908 0.8835 0.081 Uiso 1 1 calc R . .
C45 C 0.9059(2) 0.5354(2) 0.7659(6) 0.065(2) Uani 1 1 d . . .
H45 H 0.9033 0.5671 0.7988 0.078 Uiso 1 1 calc R . .
C46 C 0.89332(18) 0.5219(2) 0.6581(5) 0.0551(16) Uani 1 1 d . . .
C47 C 0.87500(17) 0.5523(2) 0.5816(5) 0.0518(15) Uani 1 1 d . . .
C48 C 0.86339(17) 0.5380(2) 0.4767(5) 0.0516(15) Uani 1 1 d . . .
C49 C 0.84553(19) 0.5682(3) 0.3945(6) 0.0609(18) Uani 1 1 d . . .
H49 H 0.8392 0.6025 0.3996 0.073 Uiso 1 1 calc R . .
C50 C 0.83934(19) 0.5384(3) 0.3073(6) 0.0638(19) Uani 1 1 d . . .
H50 H 0.8271 0.5477 0.2401 0.077 Uiso 1 1 calc R . .
C51 C 0.85427(18) 0.4917(3) 0.3345(6) 0.0619(18) Uani 1 1 d . . .
H51 H 0.8542 0.4641 0.2868 0.074 Uiso 1 1 calc R . .
C52 C 0.86706(18) 0.6046(2) 0.6146(5) 0.0524(16) Uani 1 1 d . . .
C53 C 0.84020(18) 0.6165(2) 0.6909(5) 0.0485(14) Uani 1 1 d . B .
H53 H 0.8248 0.5917 0.7253 0.058 Uiso 1 1 calc R . .
C54 C 0.83602(18) 0.6670(2) 0.7171(5) 0.0503(15) Uani 1 1 d . . .
H54 H 0.8175 0.6750 0.7713 0.060 Uiso 1 1 calc R B .
C55 C 0.88860(19) 0.6434(2) 0.5640(6) 0.0579(17) Uani 1 1 d . B .
H55 H 0.9075 0.6366 0.5100 0.070 Uiso 1 1 calc R . .
C56 C 0.88059(18) 0.6917(2) 0.5973(5) 0.0530(15) Uani 1 1 d . . .
H56 H 0.8942 0.7182 0.5633 0.064 Uiso 1 1 calc R B .
C57 C 0.89815(18) 0.3705(2) 0.3272(6) 0.0619(19) Uani 1 1 d . . .
H57 H 0.9263 0.3754 0.3303 0.074 Uiso 1 1 calc R . .
C58 C 0.8772(2) 0.3410(3) 0.2485(8) 0.081(3) Uani 1 1 d . . .
H58 H 0.8886 0.3231 0.1906 0.097 Uiso 1 1 calc R . .
C59 C 0.8377(2) 0.3437(3) 0.2729(6) 0.0654(19) Uani 1 1 d . . .
H59 H 0.8164 0.3270 0.2361 0.078 Uiso 1 1 calc R . .
C60 C 0.83414(17) 0.3751(2) 0.3607(6) 0.0547(16) Uani 1 1 d . . .
C61 C 0.79965(18) 0.3873(3) 0.4180(6) 0.0624(18) Uani 1 1 d . . .
C62 C 0.79808(18) 0.4115(2) 0.5144(6) 0.0589(17) Uani 1 1 d . . .
C63 C 0.7638(2) 0.4221(3) 0.5784(7) 0.074(2) Uani 1 1 d . . .
H63 H 0.7367 0.4155 0.5586 0.089 Uiso 1 1 calc R . .
C64 C 0.7773(2) 0.4435(3) 0.6731(7) 0.077(2) Uani 1 1 d . . .
H64 H 0.7616 0.4539 0.7318 0.092 Uiso 1 1 calc R . .
C65 C 0.81916(19) 0.4469(2) 0.6660(7) 0.067(2) Uani 1 1 d . . .
H65 H 0.8362 0.4600 0.7218 0.080 Uiso 1 1 calc R . .
C66 C 0.76139(17) 0.3674(2) 0.3708(6) 0.0553(16) Uani 1 1 d . . .
C67 C 0.7408(2) 0.3308(3) 0.4270(6) 0.0657(19) Uani 1 1 d . . .
H67 H 0.7505 0.3196 0.4957 0.079 Uiso 1 1 calc R . .
C68 C 0.70591(18) 0.3109(2) 0.3808(7) 0.0629(18) Uani 1 1 d . . .
H68 H 0.6917 0.2868 0.4206 0.075 Uiso 1 1 calc R . .
C69 C 0.74589(19) 0.3827(3) 0.2705(6) 0.0626(17) Uani 1 1 d . . .
H69 H 0.7588 0.4076 0.2299 0.075 Uiso 1 1 calc R . .
C70 C 0.71092(17) 0.3602(2) 0.2316(6) 0.0558(16) Uani 1 1 d . . .
H70 H 0.7000 0.3709 0.1638 0.067 Uiso 1 1 calc R . .
C71 C 0.95265(18) 0.4723(2) 0.3950(7) 0.0612(19) Uani 1 1 d . . .
H71 H 0.9355 0.4950 0.3574 0.073 Uiso 1 1 calc R . .
C72 C 0.99447(18) 0.4686(2) 0.3788(7) 0.065(2) Uani 1 1 d . . .
H72 H 1.0098 0.4872 0.3292 0.078 Uiso 1 1 calc R . .
C73 C 1.00794(19) 0.4336(2) 0.4477(6) 0.065(2) Uani 1 1 d . . .
H73 H 1.0350 0.4233 0.4573 0.078 Uiso 1 1 calc R . .
C74 C 0.97424(17) 0.4145(2) 0.5047(6) 0.0536(17) Uani 1 1 d . . .
C75 C 0.97292(18) 0.3741(2) 0.5740(7) 0.067(2) Uani 1 1 d . . .
C76 C 0.93865(19) 0.3528(2) 0.6152(7) 0.068(2) Uani 1 1 d . . .
C77 C 0.9347(2) 0.3094(3) 0.6810(7) 0.073(2) Uani 1 1 d . . .
H77 H 0.9559 0.2891 0.7082 0.087 Uiso 1 1 calc R . .
C78 C 0.8955(2) 0.3027(3) 0.6974(9) 0.084(3) Uani 1 1 d . . .
H78 H 0.8838 0.2764 0.7366 0.101 Uiso 1 1 calc R . .
C79 C 0.8749(2) 0.3425(3) 0.6449(8) 0.080(2) Uani 1 1 d . . .
H79 H 0.8467 0.3476 0.6455 0.096 Uiso 1 1 calc R . .
C80 C 1.01194(19) 0.3510(2) 0.6141(6) 0.0616(18) Uani 1 1 d . . .
C81 C 1.03889(17) 0.3794(2) 0.6758(6) 0.0608(18) Uani 1 1 d . . .
H81 H 1.0333 0.4131 0.6922 0.073 Uiso 1 1 calc R . .
C82 C 1.07433(19) 0.3570(3) 0.7129(6) 0.0608(17) Uani 1 1 d . . .
H82 H 1.0924 0.3761 0.7566 0.073 Uiso 1 1 calc R . .
C83 C 1.02269(18) 0.3031(2) 0.5841(7) 0.0626(19) Uani 1 1 d . . .
H83 H 1.0061 0.2838 0.5366 0.075 Uiso 1 1 calc R . .
C84 C 1.05832(17) 0.2846(2) 0.6261(7) 0.065(2) Uani 1 1 d . . .
H84 H 1.0652 0.2514 0.6086 0.077 Uiso 1 1 calc R . .
N1 N 0.44178(15) 0.43805(16) 0.5177(6) 0.0620(17) Uani 1 1 d . . .
N2 N 0.39932(15) 0.37201(17) 0.3831(5) 0.0597(15) Uani 1 1 d . . .
N3 N 0.58077(15) 0.31298(19) 0.2860(5) 0.0562(13) Uani 1 1 d . . .
N4 N 0.37024(15) 0.48561(18) 0.5573(5) 0.0589(15) Uani 1 1 d . . .
N5 N 0.39902(15) 0.47309(17) 0.3496(5) 0.0595(15) Uani 1 1 d . . .
N6 N 0.35486(16) 0.70574(18) 0.3482(5) 0.0538(13) Uani 1 1 d . . .
N7 N 0.33188(15) 0.42754(18) 0.4173(5) 0.0578(14) Uani 1 1 d . . .
N8 N 0.37661(14) 0.38450(16) 0.5846(5) 0.0513(13) Uani 1 1 d . . .
N9 N 0.19802(16) 0.3106(3) 0.6853(5) 0.0706(17) Uani 1 1 d . . .
N10 N 0.90142(14) 0.47210(18) 0.6446(5) 0.0568(14) Uani 1 1 d . . .
N11 N 0.86862(14) 0.4907(2) 0.4359(5) 0.0568(14) Uani 1 1 d . . .
N12 N 0.85470(14) 0.70295(19) 0.6750(4) 0.0456(11) Uani 1 1 d . B .
N13 N 0.87263(14) 0.39013(17) 0.3956(5) 0.0566(14) Uani 1 1 d . . .
N14 N 0.83204(15) 0.4299(2) 0.5730(6) 0.0673(17) Uani 1 1 d . . .
N15 N 0.69155(14) 0.32393(19) 0.2848(4) 0.0499(12) Uani 1 1 d . . .
N16 N 0.94018(14) 0.44034(19) 0.4686(6) 0.0606(16) Uani 1 1 d . . .
N17 N 0.90054(16) 0.37131(18) 0.5952(6) 0.0643(16) Uani 1 1 d . . .
N18 N 1.08414(14) 0.31072(19) 0.6905(5) 0.0569(14) Uani 1 1 d . . .
B1 B 0.6307(2) 0.3324(2) 0.9623(5) 0.066(2) Uiso 0.584(8) 1 d PD A 1
F1 F 0.64616(14) 0.28686(15) 0.9385(4) 0.0864(16) Uiso 0.584(8) 1 d PD A 1
F2 F 0.6020(3) 0.3493(4) 0.8901(10) 0.112(5) Uiso 0.584(8) 1 d PD A 1
F3 F 0.66234(19) 0.3675(2) 0.9421(6) 0.071(2) Uiso 0.584(8) 1 d PD A 1
F4 F 0.6237(3) 0.3426(3) 1.0664(6) 0.099(3) Uiso 0.584(8) 1 d PD A 1
B1A B 0.6307(2) 0.3324(2) 0.9623(5) 0.066(2) Uiso 0.42 1 d PD A 2
F1A F 0.64616(14) 0.28686(15) 0.9385(4) 0.0864(16) Uiso 0.42 1 d PD A 2
F5 F 0.5960(4) 0.3130(5) 1.0246(11) 0.109(5) Uiso 0.416(8) 1 d PD A 2
F6 F 0.6053(3) 0.3396(5) 0.8703(9) 0.063(4) Uiso 0.416(8) 1 d PD A 2
F7 F 0.6453(6) 0.3634(7) 1.0277(17) 0.171(8) Uiso 0.416(8) 1 d PD A 2
B2 B 0.8539(3) 0.8428(4) 0.4924(8) 0.098(3) Uiso 0.489(10) 1 d PD B 3
F8 F 0.8131(3) 0.8432(4) 0.4809(11) 0.243(5) Uiso 0.489(10) 1 d PD B 3
F9 F 0.8721(7) 0.7996(7) 0.4737(19) 0.206(10) Uiso 0.489(10) 1 d PD B 3
F10 F 0.8544(2) 0.8565(3) 0.6031(5) 0.047(2) Uiso 0.489(10) 1 d PD B 3
F11 F 0.8642(3) 0.8807(4) 0.4331(7) 0.080(3) Uiso 0.489(10) 1 d PD B 3
B2A B 0.8539(3) 0.8428(4) 0.4924(8) 0.098(3) Uiso 0.51 1 d PD B 4
F8A F 0.8131(3) 0.8432(4) 0.4809(11) 0.243(5) Uiso 0.51 1 d PD B 4
F12 F 0.8524(3) 0.7899(3) 0.4605(8) 0.080(3) Uiso 0.511(10) 1 d PD B 4
F13 F 0.8682(5) 0.8380(6) 0.5999(9) 0.140(5) Uiso 0.511(10) 1 d PD B 4
F14 F 0.8854(3) 0.8549(5) 0.4275(9) 0.109(4) Uiso 0.511(10) 1 d PD B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N6 Ag1 N15 121.75(19) 2_645 .
N6 Ag1 N3 125.46(19) 2_645 .
N15 Ag1 N3 110.34(19) . .
N9 Ag2 N12 119.4(2) 2_656 .
N9 Ag2 N18 117.2(2) 2_656 2_756
N12 Ag2 N18 121.24(18) . 2_756
N9 Ag2 F13 98.0(4) 2_656 .
N12 Ag2 F13 105.6(4) . .
N18 Ag2 F13 80.6(3) 2_756 .
N5 Co1 N7 89.6(2) . .
N5 Co1 N8 176.8(2) . .
N7 Co1 N8 92.1(2) . .
N5 Co1 N1 87.4(2) . .
N7 Co1 N1 175.7(2) . .
N8 Co1 N1 91.0(2) . .
N5 Co1 N2 91.0(2) . .
N7 Co1 N2 90.7(2) . .
N8 Co1 N2 86.3(2) . .
N1 Co1 N2 92.4(2) . .
N5 Co1 N4 92.3(2) . .
N7 Co1 N4 86.1(2) . .
N8 Co1 N4 90.5(2) . .
N1 Co1 N4 91.0(2) . .
N2 Co1 N4 175.4(2) . .
N16 Co2 N13 91.1(2) . .
N16 Co2 N14 175.1(2) . .
N13 Co2 N14 93.1(2) . .
N16 Co2 N17 91.7(3) . .
N13 Co2 N17 86.5(2) . .
N14 Co2 N17 91.2(3) . .
N16 Co2 N10 88.0(2) . .
N13 Co2 N10 177.2(2) . .
N14 Co2 N10 88.0(2) . .
N17 Co2 N10 90.9(2) . .
N16 Co2 N11 90.8(2) . .
N13 Co2 N11 90.2(2) . .
N14 Co2 N11 86.5(2) . .
N17 Co2 N11 175.9(2) . .
N10 Co2 N11 92.4(2) . .
N1 C1 C2 111.6(6) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
C3 C2 C1 107.7(7) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 105.9(6) . .
C2 C3 H3 127.1 . .
C4 C3 H3 127.1 . .
N1 C4 C5 123.5(6) . .
N1 C4 C3 108.1(6) . .
C5 C4 C3 127.9(6) . .
C6 C5 C4 126.4(6) . .
C6 C5 C10 116.3(6) . .
C4 C5 C10 117.2(6) . .
C5 C6 N2 122.6(6) . .
C5 C6 C7 128.6(6) . .
N2 C6 C7 108.8(6) . .
C8 C7 C6 106.6(6) . .
C8 C7 H7 126.7 . .
C6 C7 H7 126.7 . .
C7 C8 C9 106.1(7) . .
C7 C8 H8 127.0 . .
C9 C8 H8 127.0 . .
N2 C9 C8 111.8(6) . .
N2 C9 H9 124.1 . .
C8 C9 H9 124.1 . .
C13 C10 C11 117.4(5) . .
C13 C10 C5 121.7(5) . .
C11 C10 C5 120.8(5) . .
C12 C11 C10 118.7(6) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
N3 C12 C11 123.0(6) . .
N3 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C14 C13 C10 118.6(6) . .
C14 C13 H13 120.7 . .
C10 C13 H13 120.7 . .
N3 C14 C13 123.6(6) . .
N3 C14 H14 118.2 . .
C13 C14 H14 118.2 . .
N4 C15 C16 112.9(5) . .
N4 C15 H15 123.6 . .
C16 C15 H15 123.6 . .
C17 C16 C15 105.5(6) . .
C17 C16 H16 127.3 . .
C15 C16 H16 127.3 . .
C16 C17 C18 106.7(6) . .
C16 C17 H17 126.6 . .
C18 C17 H17 126.6 . .
C19 C18 N4 122.9(6) . .
C19 C18 C17 127.7(6) . .
N4 C18 C17 109.3(5) . .
C20 C19 C18 126.8(5) . .
C20 C19 C24 116.0(6) . .
C18 C19 C24 117.2(6) . .
C19 C20 N5 124.0(5) . .
C19 C20 C21 128.3(6) . .
N5 C20 C21 107.6(5) . .
C22 C21 C20 106.4(6) . .
C22 C21 H21 126.8 . .
C20 C21 H21 126.8 . .
C23 C22 C21 106.5(6) . .
C23 C22 H22 126.8 . .
C21 C22 H22 126.8 . .
N5 C23 C22 114.3(6) . .
N5 C23 H23 122.8 . .
C22 C23 H23 122.8 . .
C25 C24 C27 116.2(5) . .
C25 C24 C19 123.1(7) . .
C27 C24 C19 120.7(6) . .
C24 C25 C26 121.9(7) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
N6 C26 C25 121.6(6) . .
N6 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C28 C27 C24 120.0(6) . .
C28 C27 H27 120.0 . .
C24 C27 H27 120.0 . .
N6 C28 C27 121.9(7) . .
N6 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
N7 C29 C30 111.9(6) . .
N7 C29 H29 124.0 . .
C30 C29 H29 124.0 . .
C31 C30 C29 105.8(6) . .
C31 C30 H30 127.1 . .
C29 C30 H30 127.1 . .
C30 C31 C32 105.8(6) . .
C30 C31 H31 127.1 . .
C32 C31 H31 127.1 . .
N7 C32 C33 123.3(6) . .
N7 C32 C31 110.6(6) . .
C33 C32 C31 126.0(6) . .
C32 C33 C34 124.5(5) . .
C32 C33 C38 118.1(6) . .
C34 C33 C38 117.3(6) . .
N8 C34 C33 124.6(6) . .
N8 C34 C35 108.2(5) . .
C33 C34 C35 127.1(6) . .
C36 C35 C34 106.7(6) . .
C36 C35 H35 126.7 . .
C34 C35 H35 126.7 . .
C35 C36 C37 106.8(6) . .
C35 C36 H36 126.6 . .
C37 C36 H36 126.6 . .
N8 C37 C36 110.5(6) . .
N8 C37 H37 124.8 . .
C36 C37 H37 124.8 . .
C39 C38 C41 120.0(6) . .
C39 C38 C33 119.8(7) . .
C41 C38 C33 120.1(7) . .
C38 C39 C40 117.4(8) . .
C38 C39 H39 121.3 . .
C40 C39 H39 121.3 . .
N9 C40 C39 124.1(8) . .
N9 C40 H40 117.9 . .
C39 C40 H40 117.9 . .
C42 C41 C38 118.0(8) . .
C42 C41 H41 121.0 . .
C38 C41 H41 121.0 . .
N9 C42 C41 123.6(8) . .
N9 C42 H42 118.2 . .
C41 C42 H42 118.2 . .
N10 C43 C44 110.7(6) . .
N10 C43 H43 124.7 . .
C44 C43 H43 124.7 . .
C45 C44 C43 107.3(6) . .
C45 C44 H44 126.4 . .
C43 C44 H44 126.4 . .
C44 C45 C46 106.6(5) . .
C44 C45 H45 126.7 . .
C46 C45 H45 126.7 . .
N10 C46 C47 125.3(5) . .
N10 C46 C45 107.8(5) . .
C47 C46 C45 126.9(5) . .
C46 C47 C48 125.4(5) . .
C46 C47 C52 116.8(5) . .
C48 C47 C52 117.8(6) . .
N11 C48 C47 123.8(6) . .
N11 C48 C49 108.7(5) . .
C47 C48 C49 127.5(5) . .
C50 C49 C48 106.4(6) . .
C50 C49 H49 126.8 . .
C48 C49 H49 126.8 . .
C49 C50 C51 107.2(6) . .
C49 C50 H50 126.4 . .
C51 C50 H50 126.4 . .
N11 C51 C50 111.4(6) . .
N11 C51 H51 124.3 . .
C50 C51 H51 124.3 . .
C53 C52 C55 118.9(5) . .
C53 C52 C47 122.6(6) . .
C55 C52 C47 118.5(6) . .
C52 C53 C54 117.4(6) . .
C52 C53 H53 121.3 . .
C54 C53 H53 121.3 . .
N12 C54 C53 126.2(6) . .
N12 C54 H54 116.9 . .
C53 C54 H54 116.9 . .
C56 C55 C52 116.9(6) . .
C56 C55 H55 121.5 . .
C52 C55 H55 121.5 . .
N12 C56 C55 123.6(7) . .
N12 C56 H56 118.2 . .
C55 C56 H56 118.2 . .
N13 C57 C58 110.2(6) . .
N13 C57 H57 124.9 . .
C58 C57 H57 124.9 . .
C59 C58 C57 106.2(6) . .
C59 C58 H58 126.9 . .
C57 C58 H58 126.9 . .
C58 C59 C60 108.1(6) . .
C58 C59 H59 125.9 . .
C60 C59 H59 125.9 . .
C59 C60 N13 108.6(5) . .
C59 C60 C61 128.8(6) . .
N13 C60 C61 122.2(6) . .
C62 C61 C60 127.1(6) . .
C62 C61 C66 117.6(6) . .
C60 C61 C66 115.1(6) . .
C61 C62 N14 124.4(6) . .
C61 C62 C63 128.8(6) . .
N14 C62 C63 106.7(6) . .
C64 C63 C62 107.7(6) . .
C64 C63 H63 126.1 . .
C62 C63 H63 126.1 . .
C63 C64 C65 106.2(7) . .
C63 C64 H64 126.9 . .
C65 C64 H64 126.9 . .
N14 C65 C64 112.3(6) . .
N14 C65 H65 123.9 . .
C64 C65 H65 123.9 . .
C69 C66 C67 118.4(6) . .
C69 C66 C61 122.4(6) . .
C67 C66 C61 119.2(6) . .
C68 C67 C66 119.0(7) . .
C68 C67 H67 120.5 . .
C66 C67 H67 120.5 . .
N15 C68 C67 123.3(7) . .
N15 C68 H68 118.3 . .
C67 C68 H68 118.3 . .
C70 C69 C66 117.9(7) . .
C70 C69 H69 121.1 . .
C66 C69 H69 121.1 . .
N15 C70 C69 123.7(6) . .
N15 C70 H70 118.1 . .
C69 C70 H70 118.1 . .
N16 C71 C72 112.3(6) . .
N16 C71 H71 123.9 . .
C72 C71 H71 123.9 . .
C73 C72 C71 105.9(7) . .
C73 C72 H72 127.0 . .
C71 C72 H72 127.0 . .
C72 C73 C74 108.0(6) . .
C72 C73 H73 126.0 . .
C74 C73 H73 126.0 . .
C75 C74 N16 123.3(6) . .
C75 C74 C73 128.4(6) . .
N16 C74 C73 107.9(6) . .
C74 C75 C76 126.2(6) . .
C74 C75 C80 118.9(6) . .
C76 C75 C80 114.9(7) . .
N17 C76 C75 123.3(7) . .
N17 C76 C77 107.2(6) . .
C75 C76 C77 129.4(6) . .
C78 C77 C76 107.5(7) . .
C78 C77 H77 126.2 . .
C76 C77 H77 126.2 . .
C77 C78 C79 107.0(8) . .
C77 C78 H78 126.5 . .
C79 C78 H78 126.5 . .
N17 C79 C78 110.0(7) . .
N17 C79 H79 125.0 . .
C78 C79 H79 125.0 . .
C83 C80 C81 119.1(6) . .
C83 C80 C75 121.3(6) . .
C81 C80 C75 119.5(5) . .
C80 C81 C82 118.2(6) . .
C80 C81 H81 120.9 . .
C82 C81 H81 120.9 . .
N18 C82 C81 123.6(6) . .
N18 C82 H82 118.2 . .
C81 C82 H82 118.2 . .
C84 C83 C80 117.4(6) . .
C84 C83 H83 121.3 . .
C80 C83 H83 121.3 . .
N18 C84 C83 124.3(5) . .
N18 C84 H84 117.9 . .
C83 C84 H84 117.9 . .
C1 N1 C4 106.6(6) . .
C1 N1 Co1 126.6(4) . .
C4 N1 Co1 126.8(5) . .
C9 N2 C6 106.7(6) . .
C9 N2 Co1 125.9(5) . .
C6 N2 Co1 127.3(5) . .
C12 N3 C14 118.6(5) . .
C12 N3 Ag1 120.5(4) . .
C14 N3 Ag1 120.9(4) . .
C15 N4 C18 105.5(5) . .
C15 N4 Co1 126.9(4) . .
C18 N4 Co1 126.8(5) . .
C23 N5 C20 105.2(5) . .
C23 N5 Co1 128.5(4) . .
C20 N5 Co1 126.3(4) . .
C26 N6 C28 118.1(5) . .
C26 N6 Ag1 122.1(4) . 2_655
C28 N6 Ag1 117.6(5) . 2_655
C29 N7 C32 105.8(6) . .
C29 N7 Co1 126.6(4) . .
C32 N7 Co1 127.6(5) . .
C37 N8 C34 107.7(5) . .
C37 N8 Co1 125.2(4) . .
C34 N8 Co1 127.1(4) . .
C42 N9 C40 116.7(6) . .
C42 N9 Ag2 121.2(5) . 2_646
C40 N9 Ag2 122.0(5) . 2_646
C43 N10 C46 107.6(5) . .
C43 N10 Co2 126.6(4) . .
C46 N10 Co2 125.7(4) . .
C51 N11 C48 106.1(6) . .
C51 N11 Co2 127.1(4) . .
C48 N11 Co2 126.2(4) . .
C54 N12 C56 116.9(5) . .
C54 N12 Ag2 121.8(4) . .
C56 N12 Ag2 119.4(4) . .
C57 N13 C60 106.7(5) . .
C57 N13 Co2 126.3(4) . .
C60 N13 Co2 127.0(4) . .
C65 N14 C62 106.9(5) . .
C65 N14 Co2 128.2(5) . .
C62 N14 Co2 124.8(5) . .
C68 N15 C70 117.6(5) . .
C68 N15 Ag1 116.1(4) . .
C70 N15 Ag1 126.2(4) . .
C71 N16 C74 105.9(6) . .
C71 N16 Co2 127.1(4) . .
C74 N16 Co2 127.0(6) . .
C79 N17 C76 108.2(6) . .
C79 N17 Co2 124.5(5) . .
C76 N17 Co2 127.1(5) . .
C82 N18 C84 117.1(5) . .
C82 N18 Ag2 121.9(4) . 2_746
C84 N18 Ag2 120.9(4) . 2_746
F4 B1 F1 117.8(6) . .
F4 B1 F2 114.8(8) . .
F1 B1 F2 114.9(7) . .
F4 B1 F3 100.3(6) . .
F1 B1 F3 105.6(5) . .
F2 B1 F3 99.9(8) . .
F11 B2 F9 117.1(13) . .
F11 B2 F8 102.2(10) . .
F9 B2 F8 116.4(14) . .
F11 B2 F10 110.0(9) . .
F9 B2 F10 113.6(13) . .
F8 B2 F10 94.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.206(5) 2_645
Ag1 N15 2.243(5) .
Ag1 N3 2.281(5) .
Ag2 N9 2.211(5) 2_656
Ag2 N12 2.223(5) .
Ag2 N18 2.248(5) 2_756
Ag2 F13 2.523(14) .
Co1 N5 1.921(5) .
Co1 N7 1.922(6) .
Co1 N8 1.929(5) .
Co1 N1 1.935(6) .
Co1 N2 1.939(6) .
Co1 N4 1.945(6) .
Co2 N16 1.934(6) .
Co2 N13 1.936(5) .
Co2 N14 1.949(6) .
Co2 N17 1.951(6) .
Co2 N10 1.953(5) .
Co2 N11 1.955(6) .
C1 N1 1.336(9) .
C1 C2 1.380(9) .
C1 H1 0.9500 .
C2 C3 1.371(9) .
C2 H2 0.9500 .
C3 C4 1.439(11) .
C3 H3 0.9500 .
C4 N1 1.389(7) .
C4 C5 1.405(10) .
C5 C6 1.388(10) .
C5 C10 1.492(8) .
C6 N2 1.401(8) .
C6 C7 1.424(11) .
C7 C8 1.351(10) .
C7 H7 0.9500 .
C8 C9 1.442(11) .
C8 H8 0.9500 .
C9 N2 1.288(10) .
C9 H9 0.9500 .
C10 C13 1.394(9) .
C10 C11 1.410(8) .
C11 C12 1.387(8) .
C11 H11 0.9500 .
C12 N3 1.312(8) .
C12 H12 0.9500 .
C13 C14 1.375(8) .
C13 H13 0.9500 .
C14 N3 1.329(8) .
C14 H14 0.9500 .
C15 N4 1.337(9) .
C15 C16 1.418(10) .
C15 H15 0.9500 .
C16 C17 1.376(9) .
C16 H16 0.9500 .
C17 C18 1.442(9) .
C17 H17 0.9500 .
C18 C19 1.384(9) .
C18 N4 1.389(7) .
C19 C20 1.355(9) .
C19 C24 1.503(8) .
C20 N5 1.418(7) .
C20 C21 1.456(9) .
C21 C22 1.388(9) .
C21 H21 0.9500 .
C22 C23 1.372(9) .
C22 H22 0.9500 .
C23 N5 1.339(9) .
C23 H23 0.9500 .
C24 C25 1.369(9) .
C24 C27 1.410(10) .
C25 C26 1.375(9) .
C25 H25 0.9500 .
C26 N6 1.341(9) .
C26 H26 0.9500 .
C27 C28 1.372(8) .
C27 H27 0.9500 .
C28 N6 1.366(8) .
C28 H28 0.9500 .
C29 N7 1.356(8) .
C29 C30 1.425(10) .
C29 H29 0.9500 .
C30 C31 1.405(10) .
C30 H30 0.9500 .
C31 C32 1.434(10) .
C31 H31 0.9500 .
C32 N7 1.383(8) .
C32 C33 1.388(9) .
C33 C34 1.406(9) .
C33 C38 1.503(8) .
C34 N8 1.359(7) .
C34 C35 1.434(9) .
C35 C36 1.354(10) .
C35 H35 0.9500 .
C36 C37 1.406(9) .
C36 H36 0.9500 .
C37 N8 1.332(8) .
C37 H37 0.9500 .
C38 C39 1.367(12) .
C38 C41 1.400(12) .
C39 C40 1.395(9) .
C39 H39 0.9500 .
C40 N9 1.354(10) .
C40 H40 0.9500 .
C41 C42 1.389(9) .
C41 H41 0.9500 .
C42 N9 1.331(10) .
C42 H42 0.9500 .
C43 N10 1.352(9) .
C43 C44 1.383(9) .
C43 H43 0.9500 .
C44 C45 1.382(9) .
C44 H44 0.9500 .
C45 C46 1.433(9) .
C45 H45 0.9500 .
C46 N10 1.379(8) .
C46 C47 1.382(9) .
C47 C48 1.397(8) .
C47 C52 1.492(8) .
C48 N11 1.385(7) .
C48 C49 1.421(9) .
C49 C50 1.356(9) .
C49 H49 0.9500 .
C50 C51 1.390(10) .
C50 H50 0.9500 .
C51 N11 1.330(9) .
C51 H51 0.9500 .
C52 C53 1.358(9) .
C52 C55 1.423(10) .
C53 C54 1.406(8) .
C53 H53 0.9500 .
C54 N12 1.271(8) .
C54 H54 0.9500 .
C55 C56 1.394(8) .
C55 H55 0.9500 .
C56 N12 1.345(8) .
C56 H56 0.9500 .
C57 N13 1.327(8) .
C57 C58 1.425(9) .
C57 H57 0.9500 .
C58 C59 1.365(10) .
C58 H58 0.9500 .
C59 C60 1.383(9) .
C59 H59 0.9500 .
C60 N13 1.405(7) .
C60 C61 1.408(9) .
C61 C62 1.362(10) .
C61 C66 1.491(8) .
C62 N14 1.418(8) .
C62 C63 1.438(10) .
C63 C64 1.370(11) .
C63 H63 0.9500 .
C64 C65 1.406(10) .
C64 H64 0.9500 .
C65 N14 1.322(10) .
C65 H65 0.9500 .
C66 C69 1.394(10) .
C66 C67 1.398(10) .
C67 C68 1.391(9) .
C67 H67 0.9500 .
C68 N15 1.316(9) .
C68 H68 0.9500 .
C69 C70 1.390(8) .
C69 H69 0.9500 .
C70 N15 1.351(8) .
C70 H70 0.9500 .
C71 N16 1.328(10) .
C71 C72 1.421(9) .
C71 H71 0.9500 .
C72 C73 1.341(10) .
C72 H72 0.9500 .
C73 C74 1.439(10) .
C73 H73 0.9500 .
C74 C75 1.386(10) .
C74 N16 1.397(7) .
C75 C76 1.389(11) .
C75 C80 1.516(9) .
C76 N17 1.383(8) .
C76 C77 1.432(11) .
C77 C78 1.341(10) .
C77 H77 0.9500 .
C78 C79 1.422(11) .
C78 H78 0.9500 .
C79 N17 1.320(10) .
C79 H79 0.9500 .
C80 C83 1.393(8) .
C80 C81 1.393(8) .
C81 C82 1.396(9) .
C81 H81 0.9500 .
C82 N18 1.320(8) .
C82 H82 0.9500 .
C83 C84 1.378(9) .
C83 H83 0.9500 .
C84 N18 1.356(8) .
C84 H84 0.9500 .
N6 Ag1 2.206(5) 2_655
N9 Ag2 2.211(5) 2_646
N18 Ag2 2.248(5) 2_746
B1 F4 1.343(7) .
B1 F1 1.366(6) .
B1 F2 1.371(7) .
B1 F3 1.445(7) .
B2 F11 1.307(11) .
B2 F9 1.336(14) .
B2 F8 1.367(11) .
B2 F10 1.417(11) .
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
N1 C1 C2 C3 0.7(8) . .
C1 C2 C3 C4 0.5(7) . .
C2 C3 C4 N1 -1.5(7) . .
C2 C3 C4 C5 -174.0(6) . .
N1 C4 C5 C6 -0.9(11) . .
C3 C4 C5 C6 170.5(7) . .
N1 C4 C5 C10 175.2(6) . .
C3 C4 C5 C10 -13.4(10) . .
C4 C5 C6 N2 0.8(11) . .
C10 C5 C6 N2 -175.3(6) . .
C4 C5 C6 C7 -176.5(7) . .
C10 C5 C6 C7 7.4(11) . .
C5 C6 C7 C8 176.0(7) . .
N2 C6 C7 C8 -1.6(8) . .
C6 C7 C8 C9 1.8(9) . .
C7 C8 C9 N2 -1.4(10) . .
C6 C5 C10 C13 112.3(8) . .
C4 C5 C10 C13 -64.2(10) . .
C6 C5 C10 C11 -67.7(10) . .
C4 C5 C10 C11 115.8(7) . .
C13 C10 C11 C12 -2.2(11) . .
C5 C10 C11 C12 177.7(7) . .
C10 C11 C12 N3 0.4(11) . .
C11 C10 C13 C14 1.6(11) . .
C5 C10 C13 C14 -178.4(8) . .
C10 C13 C14 N3 1.0(13) . .
N4 C15 C16 C17 3.8(10) . .
C15 C16 C17 C18 -2.2(9) . .
C16 C17 C18 C19 -177.3(8) . .
C16 C17 C18 N4 0.0(9) . .
N4 C18 C19 C20 0.7(13) . .
C17 C18 C19 C20 177.7(8) . .
N4 C18 C19 C24 -179.1(7) . .
C17 C18 C19 C24 -2.1(12) . .
C18 C19 C20 N5 3.6(12) . .
C24 C19 C20 N5 -176.5(6) . .
C18 C19 C20 C21 179.2(8) . .
C24 C19 C20 C21 -1.0(11) . .
C19 C20 C21 C22 -179.0(8) . .
N5 C20 C21 C22 -2.9(8) . .
C20 C21 C22 C23 2.4(9) . .
C21 C22 C23 N5 -1.2(10) . .
C20 C19 C24 C25 68.5(9) . .
C18 C19 C24 C25 -111.7(8) . .
C20 C19 C24 C27 -114.0(8) . .
C18 C19 C24 C27 65.8(9) . .
C27 C24 C25 C26 5.7(9) . .
C19 C24 C25 C26 -176.7(6) . .
C24 C25 C26 N6 -1.3(10) . .
C25 C24 C27 C28 -6.6(9) . .
C19 C24 C27 C28 175.7(6) . .
C24 C27 C28 N6 3.3(10) . .
N7 C29 C30 C31 -0.4(10) . .
C29 C30 C31 C32 -1.2(10) . .
C30 C31 C32 N7 2.4(10) . .
C30 C31 C32 C33 -175.5(8) . .
N7 C32 C33 C34 -2.5(13) . .
C31 C32 C33 C34 175.2(8) . .
N7 C32 C33 C38 -177.6(7) . .
C31 C32 C33 C38 0.1(12) . .
C32 C33 C34 N8 6.3(13) . .
C38 C33 C34 N8 -178.6(7) . .
C32 C33 C34 C35 -177.1(8) . .
C38 C33 C34 C35 -2.0(12) . .
N8 C34 C35 C36 -3.6(9) . .
C33 C34 C35 C36 179.3(8) . .
C34 C35 C36 C37 2.6(9) . .
C35 C36 C37 N8 -0.7(9) . .
C32 C33 C38 C39 -116.3(9) . .
C34 C33 C38 C39 68.3(10) . .
C32 C33 C38 C41 62.3(10) . .
C34 C33 C38 C41 -113.1(9) . .
C41 C38 C39 C40 2.1(12) . .
C33 C38 C39 C40 -179.4(7) . .
C38 C39 C40 N9 -1.8(12) . .
C39 C38 C41 C42 -3.4(12) . .
C33 C38 C41 C42 178.0(7) . .
C38 C41 C42 N9 4.7(12) . .
N10 C43 C44 C45 0.9(9) . .
C43 C44 C45 C46 -1.7(9) . .
C44 C45 C46 N10 2.0(8) . .
C44 C45 C46 C47 179.8(7) . .
N10 C46 C47 C48 -3.1(12) . .
C45 C46 C47 C48 179.5(7) . .
N10 C46 C47 C52 176.9(6) . .
C45 C46 C47 C52 -0.5(11) . .
C46 C47 C48 N11 0.6(11) . .
C52 C47 C48 N11 -179.4(6) . .
C46 C47 C48 C49 -178.1(7) . .
C52 C47 C48 C49 1.9(10) . .
N11 C48 C49 C50 1.6(8) . .
C47 C48 C49 C50 -179.5(7) . .
C48 C49 C50 C51 -1.9(8) . .
C49 C50 C51 N11 1.6(9) . .
C46 C47 C52 C53 -67.3(8) . .
C48 C47 C52 C53 112.6(7) . .
C46 C47 C52 C55 112.6(7) . .
C48 C47 C52 C55 -67.5(8) . .
C55 C52 C53 C54 -1.4(8) . .
C47 C52 C53 C54 178.5(5) . .
C52 C53 C54 N12 0.9(9) . .
C53 C52 C55 C56 0.3(8) . .
C47 C52 C55 C56 -179.6(5) . .
C52 C55 C56 N12 1.5(9) . .
N13 C57 C58 C59 -0.1(10) . .
C57 C58 C59 C60 2.2(10) . .
C58 C59 C60 N13 -3.4(9) . .
C58 C59 C60 C61 -176.4(8) . .
C59 C60 C61 C62 168.0(8) . .
N13 C60 C61 C62 -4.2(12) . .
C59 C60 C61 C66 -6.4(11) . .
N13 C60 C61 C66 -178.6(6) . .
C60 C61 C62 N14 1.5(12) . .
C66 C61 C62 N14 175.9(6) . .
C60 C61 C62 C63 -176.0(8) . .
C66 C61 C62 C63 -1.7(12) . .
C61 C62 C63 C64 175.0(8) . .
N14 C62 C63 C64 -3.0(9) . .
C62 C63 C64 C65 1.3(9) . .
C63 C64 C65 N14 1.0(10) . .
C62 C61 C66 C69 119.5(8) . .
C60 C61 C66 C69 -65.5(9) . .
C62 C61 C66 C67 -62.8(9) . .
C60 C61 C66 C67 112.2(8) . .
C69 C66 C67 C68 0.2(10) . .
C61 C66 C67 C68 -177.6(6) . .
C66 C67 C68 N15 1.9(11) . .
C67 C66 C69 C70 -0.5(10) . .
C61 C66 C69 C70 177.2(6) . .
C66 C69 C70 N15 -1.1(10) . .
N16 C71 C72 C73 -1.5(7) . .
C71 C72 C73 C74 1.6(7) . .
C72 C73 C74 C75 171.6(6) . .
C72 C73 C74 N16 -1.3(7) . .
N16 C74 C75 C76 1.6(10) . .
C73 C74 C75 C76 -170.3(6) . .
N16 C74 C75 C80 -175.8(5) . .
C73 C74 C75 C80 12.2(9) . .
C74 C75 C76 N17 -3.0(11) . .
C80 C75 C76 N17 174.5(6) . .
C74 C75 C76 C77 175.5(7) . .
C80 C75 C76 C77 -7.0(10) . .
N17 C76 C77 C78 0.8(9) . .
C75 C76 C77 C78 -178.0(7) . .
C76 C77 C78 C79 -1.7(10) . .
C77 C78 C79 N17 2.2(10) . .
C74 C75 C80 C83 -113.6(8) . .
C76 C75 C80 C83 68.7(10) . .
C74 C75 C80 C81 61.8(10) . .
C76 C75 C80 C81 -115.9(8) . .
C83 C80 C81 C82 -5.4(12) . .
C75 C80 C81 C82 179.1(7) . .
C80 C81 C82 N18 1.7(12) . .
C81 C80 C83 C84 5.9(12) . .
C75 C80 C83 C84 -178.7(8) . .
C80 C83 C84 N18 -2.9(13) . .
C2 C1 N1 C4 -1.6(7) . .
C2 C1 N1 Co1 179.7(4) . .
C5 C4 N1 C1 174.8(6) . .
C3 C4 N1 C1 1.9(7) . .
C5 C4 N1 Co1 -6.5(9) . .
C3 C4 N1 Co1 -179.4(4) . .
N5 Co1 N1 C1 97.6(5) . .
N7 Co1 N1 C1 52(4) . .
N8 Co1 N1 C1 -85.2(5) . .
N2 Co1 N1 C1 -171.5(5) . .
N4 Co1 N1 C1 5.4(5) . .
N5 Co1 N1 C4 -80.9(5) . .
N7 Co1 N1 C4 -126(3) . .
N8 Co1 N1 C4 96.3(5) . .
N2 Co1 N1 C4 10.0(5) . .
N4 Co1 N1 C4 -173.1(5) . .
C8 C9 N2 C6 0.4(9) . .
C8 C9 N2 Co1 176.7(5) . .
C5 C6 N2 C9 -177.0(7) . .
C7 C6 N2 C9 0.8(8) . .
C5 C6 N2 Co1 6.7(10) . .
C7 C6 N2 Co1 -175.5(5) . .
N5 Co1 N2 C9 -98.3(7) . .
N7 Co1 N2 C9 -8.7(6) . .
N8 Co1 N2 C9 83.4(6) . .
N1 Co1 N2 C9 174.3(6) . .
N4 Co1 N2 C9 37(4) . .
N5 Co1 N2 C6 77.2(6) . .
N7 Co1 N2 C6 166.9(6) . .
N8 Co1 N2 C6 -101.0(6) . .
N1 Co1 N2 C6 -10.2(6) . .
N4 Co1 N2 C6 -147(3) . .
C11 C12 N3 C14 2.2(11) . .
C11 C12 N3 Ag1 179.3(5) . .
C13 C14 N3 C12 -2.9(12) . .
C13 C14 N3 Ag1 -180.0(6) . .
N6 Ag1 N3 C12 43.0(6) 2_645 .
N15 Ag1 N3 C12 -119.4(5) . .
N6 Ag1 N3 C14 -140.0(6) 2_645 .
N15 Ag1 N3 C14 57.6(6) . .
C16 C15 N4 C18 -3.7(9) . .
C16 C15 N4 Co1 -174.4(5) . .
C19 C18 N4 C15 179.7(7) . .
C17 C18 N4 C15 2.2(8) . .
C19 C18 N4 Co1 -9.6(10) . .
C17 C18 N4 Co1 172.9(5) . .
N5 Co1 N4 C15 179.5(7) . .
N7 Co1 N4 C15 90.0(7) . .
N8 Co1 N4 C15 -2.1(7) . .
N1 Co1 N4 C15 -93.1(7) . .
N2 Co1 N4 C15 44(4) . .
N5 Co1 N4 C18 10.8(6) . .
N7 Co1 N4 C18 -78.7(6) . .
N8 Co1 N4 C18 -170.8(6) . .
N1 Co1 N4 C18 98.2(6) . .
N2 Co1 N4 C18 -125(3) . .
C22 C23 N5 C20 -0.6(9) . .
C22 C23 N5 Co1 176.5(5) . .
C19 C20 N5 C23 178.5(7) . .
C21 C20 N5 C23 2.1(8) . .
C19 C20 N5 Co1 1.2(10) . .
C21 C20 N5 Co1 -175.1(5) . .
N7 Co1 N5 C23 -97.2(7) . .
N8 Co1 N5 C23 26(5) . .
N1 Co1 N5 C23 85.8(7) . .
N2 Co1 N5 C23 -6.5(7) . .
N4 Co1 N5 C23 176.7(7) . .
N7 Co1 N5 C20 79.4(6) . .
N8 Co1 N5 C20 -157(4) . .
N1 Co1 N5 C20 -97.6(6) . .
N2 Co1 N5 C20 170.1(6) . .
N4 Co1 N5 C20 -6.7(6) . .
C25 C26 N6 C28 -2.4(9) . .
C25 C26 N6 Ag1 160.2(5) . 2_655
C27 C28 N6 C26 1.3(9) . .
C27 C28 N6 Ag1 -162.0(5) . 2_655
C30 C29 N7 C32 1.9(8) . .
C30 C29 N7 Co1 -175.9(5) . .
C33 C32 N7 C29 175.3(7) . .
C31 C32 N7 C29 -2.6(9) . .
C33 C32 N7 Co1 -6.9(11) . .
C31 C32 N7 Co1 175.1(5) . .
N5 Co1 N7 C29 4.0(6) . .
N8 Co1 N7 C29 -173.3(6) . .
N1 Co1 N7 C29 49(4) . .
N2 Co1 N7 C29 -87.0(6) . .
N4 Co1 N7 C29 96.3(6) . .
N5 Co1 N7 C32 -173.4(6) . .
N8 Co1 N7 C32 9.3(6) . .
N1 Co1 N7 C32 -128(3) . .
N2 Co1 N7 C32 95.6(6) . .
N4 Co1 N7 C32 -81.1(6) . .
C36 C37 N8 C34 -1.6(8) . .
C36 C37 N8 Co1 179.2(5) . .
C33 C34 N8 C37 -179.6(7) . .
C35 C34 N8 C37 3.2(8) . .
C33 C34 N8 Co1 -0.5(11) . .
C35 C34 N8 Co1 -177.7(5) . .
N5 Co1 N8 C37 50(5) . .
N7 Co1 N8 C37 173.2(6) . .
N1 Co1 N8 C37 -9.6(6) . .
N2 Co1 N8 C37 82.7(6) . .
N4 Co1 N8 C37 -100.6(6) . .
N5 Co1 N8 C34 -129(5) . .
N7 Co1 N8 C34 -5.8(6) . .
N1 Co1 N8 C34 171.4(6) . .
N2 Co1 N8 C34 -96.3(6) . .
N4 Co1 N8 C34 80.4(6) . .
C41 C42 N9 C40 -4.3(12) . .
C41 C42 N9 Ag2 176.2(6) . 2_646
C39 C40 N9 C42 2.9(12) . .
C39 C40 N9 Ag2 -177.7(6) . 2_646
C44 C43 N10 C46 0.4(8) . .
C44 C43 N10 Co2 -175.0(5) . .
C47 C46 N10 C43 -179.3(7) . .
C45 C46 N10 C43 -1.5(8) . .
C47 C46 N10 Co2 -3.8(10) . .
C45 C46 N10 Co2 174.0(5) . .
N16 Co2 N10 C43 -85.7(6) . .
N13 Co2 N10 C43 -14(6) . .
N14 Co2 N10 C43 97.2(6) . .
N17 Co2 N10 C43 6.0(6) . .
N11 Co2 N10 C43 -176.4(6) . .
N16 Co2 N10 C46 99.7(6) . .
N13 Co2 N10 C46 171(5) . .
N14 Co2 N10 C46 -77.5(6) . .
N17 Co2 N10 C46 -168.6(6) . .
N11 Co2 N10 C46 9.0(6) . .
C50 C51 N11 C48 -0.6(8) . .
C50 C51 N11 Co2 171.2(5) . .
C47 C48 N11 C51 -179.5(6) . .
C49 C48 N11 C51 -0.7(7) . .
C47 C48 N11 Co2 8.6(9) . .
C49 C48 N11 Co2 -172.5(4) . .
N16 Co2 N11 C51 90.5(6) . .
N13 Co2 N11 C51 -0.6(6) . .
N14 Co2 N11 C51 -93.7(6) . .
N17 Co2 N11 C51 -37(4) . .
N10 Co2 N11 C51 178.5(6) . .
N16 Co2 N11 C48 -99.3(5) . .
N13 Co2 N11 C48 169.6(5) . .
N14 Co2 N11 C48 76.5(5) . .
N17 Co2 N11 C48 133(3) . .
N10 Co2 N11 C48 -11.3(5) . .
C53 C54 N12 C56 0.8(9) . .
C53 C54 N12 Ag2 -163.6(4) . .
C55 C56 N12 C54 -2.1(9) . .
C55 C56 N12 Ag2 162.8(5) . .
N9 Ag2 N12 C54 -45.5(5) 2_656 .
N18 Ag2 N12 C54 117.3(5) 2_756 .
F13 Ag2 N12 C54 -154.3(6) . .
N9 Ag2 N12 C56 150.4(4) 2_656 .
N18 Ag2 N12 C56 -46.8(5) 2_756 .
F13 Ag2 N12 C56 41.6(6) . .
C58 C57 N13 C60 -1.9(8) . .
C58 C57 N13 Co2 179.1(6) . .
C59 C60 N13 C57 3.2(8) . .
C61 C60 N13 C57 176.8(7) . .
C59 C60 N13 Co2 -177.7(5) . .
C61 C60 N13 Co2 -4.1(10) . .
N16 Co2 N13 C57 11.8(6) . .
N14 Co2 N13 C57 -170.9(6) . .
N17 Co2 N13 C57 -79.8(6) . .
N10 Co2 N13 C57 -59(5) . .
N11 Co2 N13 C57 102.6(6) . .
N16 Co2 N13 C60 -167.0(6) . .
N14 Co2 N13 C60 10.3(6) . .
N17 Co2 N13 C60 101.3(6) . .
N10 Co2 N13 C60 122(5) . .
N11 Co2 N13 C60 -76.2(6) . .
C64 C65 N14 C62 -2.9(9) . .
C64 C65 N14 Co2 173.5(5) . .
C61 C62 N14 C65 -174.5(7) . .
C63 C62 N14 C65 3.5(8) . .
C61 C62 N14 Co2 9.0(10) . .
C63 C62 N14 Co2 -173.0(5) . .
N16 Co2 N14 C65 -41(4) . .
N13 Co2 N14 C65 171.8(7) . .
N17 Co2 N14 C65 85.3(7) . .
N10 Co2 N14 C65 -5.6(7) . .
N11 Co2 N14 C65 -98.1(7) . .
N16 Co2 N14 C62 135(3) . .
N13 Co2 N14 C62 -12.4(6) . .
N17 Co2 N14 C62 -99.0(6) . .
N10 Co2 N14 C62 170.2(6) . .
N11 Co2 N14 C62 77.6(6) . .
C67 C68 N15 C70 -3.4(10) . .
C67 C68 N15 Ag1 173.7(5) . .
C69 C70 N15 C68 3.0(9) . .
C69 C70 N15 Ag1 -173.7(5) . .
N6 Ag1 N15 C68 -78.1(5) 2_645 .
N3 Ag1 N15 C68 85.0(5) . .
N6 Ag1 N15 C70 98.6(5) 2_645 .
N3 Ag1 N15 C70 -98.2(5) . .
C72 C71 N16 C74 0.6(7) . .
C72 C71 N16 Co2 179.4(4) . .
C75 C74 N16 C71 -173.0(6) . .
C73 C74 N16 C71 0.4(6) . .
C75 C74 N16 Co2 8.2(8) . .
C73 C74 N16 Co2 -178.4(4) . .
N13 Co2 N16 C71 83.0(5) . .
N14 Co2 N16 C71 -64(3) . .
N17 Co2 N16 C71 169.5(5) . .
N10 Co2 N16 C71 -99.6(5) . .
N11 Co2 N16 C71 -7.2(5) . .
N13 Co2 N16 C74 -98.5(5) . .
N14 Co2 N16 C74 114(3) . .
N17 Co2 N16 C74 -11.9(5) . .
N10 Co2 N16 C74 78.9(5) . .
N11 Co2 N16 C74 171.3(5) . .
C78 C79 N17 C76 -1.7(9) . .
C78 C79 N17 Co2 -177.0(6) . .
C75 C76 N17 C79 179.4(7) . .
C77 C76 N17 C79 0.6(8) . .
C75 C76 N17 Co2 -5.4(10) . .
C77 C76 N17 Co2 175.8(5) . .
N16 Co2 N17 C79 -174.9(6) . .
N13 Co2 N17 C79 -84.0(6) . .
N14 Co2 N17 C79 9.0(7) . .
N10 Co2 N17 C79 97.0(6) . .
N11 Co2 N17 C79 -47(4) . .
N16 Co2 N17 C76 10.6(6) . .
N13 Co2 N17 C76 101.6(6) . .
N14 Co2 N17 C76 -165.4(6) . .
N10 Co2 N17 C76 -77.4(6) . .
N11 Co2 N17 C76 138(3) . .
C81 C82 N18 C84 1.4(11) . .
C81 C82 N18 Ag2 177.9(6) . 2_746
C83 C84 N18 C82 -0.8(12) . .
C83 C84 N18 Ag2 -177.3(6) . 2_746
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
1 0.005 -0.014 0.485 4647.3 996.8
