#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:02:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111134.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_4111134
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         'C42 H30 Ag Co N9, B F4'
_chemical_formula_sum            'C42 H30 Ag B Co F4 N9'
_chemical_formula_weight         914.36
_chemical_name_common            MOF-Co/AgOTf/BF₄-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.914(7)
_cell_length_b                   12.327(3)
_cell_length_c                   33.375(8)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      2.19
_cell_volume                     11073(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            97394
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.94734
_exptl_absorpt_correction_T_min  0.83552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0975
_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)+(0.1559P)²+6.1820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2579
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                5688
_reflns_number_total             10133
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0645483rom20060627_113302_10.cif
_cod_data_source_block           MOF-Co/AgOTf/BF~4~-1
_cod_database_code               4111134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77881(2) 0.26080(6) 0.35999(2) 0.0694(3) Uani 1 1 d . . .
Co1 Co 0.43142(4) 0.47664(10) 0.38633(3) 0.0690(4) Uani 1 1 d . . .
C1 C 0.4890(3) 0.6657(8) 0.3562(3) 0.076(3) Uani 1 1 d . . .
H1 H 0.4609 0.7124 0.3569 0.091 Uiso 1 1 calc R . .
C2 C 0.5349(3) 0.6958(8) 0.3416(3) 0.086(3) Uani 1 1 d . . .
H2 H 0.5441 0.7639 0.3305 0.103 Uiso 1 1 calc R . .
C3 C 0.5639(3) 0.6075(7) 0.3464(3) 0.081(3) Uani 1 1 d . . .
H3 H 0.5981 0.6028 0.3394 0.097 Uiso 1 1 calc R . .
C4 C 0.5368(3) 0.5274(9) 0.3627(3) 0.084(3) Uani 1 1 d . . .
C5 C 0.5519(3) 0.4219(8) 0.3742(3) 0.069(2) Uani 1 1 d . . .
C6 C 0.5239(3) 0.3441(7) 0.3917(3) 0.073(2) Uani 1 1 d . . .
C7 C 0.5390(3) 0.2372(6) 0.4042(3) 0.074(3) Uani 1 1 d . . .
H7 H 0.5714 0.2071 0.4024 0.088 Uiso 1 1 calc R . .
C8 C 0.4977(3) 0.1876(7) 0.4192(3) 0.069(2) Uani 1 1 d . . .
H8 H 0.4958 0.1159 0.4295 0.083 Uiso 1 1 calc R . .
C9 C 0.4592(3) 0.2605(7) 0.4164(3) 0.076(3) Uani 1 1 d . . .
H9 H 0.4264 0.2455 0.4253 0.092 Uiso 1 1 calc R . .
C10 C 0.6056(3) 0.3929(7) 0.3667(3) 0.073(3) Uani 1 1 d . . .
C11 C 0.6198(3) 0.3146(8) 0.3394(3) 0.075(3) Uani 1 1 d . . .
H11 H 0.5956 0.2776 0.3238 0.090 Uiso 1 1 calc R . .
C12 C 0.6669(3) 0.2922(6) 0.3351(3) 0.068(2) Uani 1 1 d . . .
H12 H 0.6750 0.2408 0.3149 0.081 Uiso 1 1 calc R . .
C13 C 0.6923(3) 0.4179(8) 0.3808(3) 0.074(2) Uani 1 1 d . . .
H13 H 0.7183 0.4576 0.3932 0.089 Uiso 1 1 calc R . .
C14 C 0.6441(3) 0.4470(9) 0.3885(3) 0.079(3) Uani 1 1 d . . .
H14 H 0.6365 0.5014 0.4077 0.095 Uiso 1 1 calc R . .
C15 C 0.4483(3) 0.3325(8) 0.3175(3) 0.079(3) Uani 1 1 d . . .
H15 H 0.4641 0.2782 0.3332 0.095 Uiso 1 1 calc R . .
C16 C 0.4442(4) 0.3275(8) 0.2762(4) 0.093(3) Uani 1 1 d . . .
H16 H 0.4572 0.2714 0.2597 0.111 Uiso 1 1 calc R . .
C17 C 0.4188(4) 0.4156(9) 0.2631(3) 0.089(3) Uani 1 1 d . . .
H17 H 0.4092 0.4316 0.2364 0.106 Uiso 1 1 calc R . .
C18 C 0.4092(3) 0.4808(8) 0.2989(3) 0.083(3) Uani 1 1 d . . .
C19 C 0.3830(3) 0.5735(8) 0.3018(3) 0.081(3) Uani 1 1 d . . .
C20 C 0.3717(3) 0.6254(9) 0.3376(3) 0.084(3) Uani 1 1 d . . .
C21 C 0.3378(3) 0.7142(7) 0.3427(3) 0.074(2) Uani 1 1 d . . .
H21 H 0.3194 0.7494 0.3221 0.088 Uiso 1 1 calc R . .
C22 C 0.3368(3) 0.7384(8) 0.3824(3) 0.087(3) Uani 1 1 d . . .
H22 H 0.3182 0.7942 0.3950 0.104 Uiso 1 1 calc R . .
C23 C 0.3688(3) 0.6645(8) 0.4010(3) 0.074(3) Uani 1 1 d . . .
H23 H 0.3758 0.6633 0.4289 0.089 Uiso 1 1 calc R . .
C24 C 0.3598(4) 0.6219(10) 0.2646(3) 0.093(3) Uani 1 1 d . . .
C25 C 0.3239(4) 0.5612(9) 0.2440(3) 0.092(3) Uani 1 1 d . . .
H25 H 0.3136 0.4916 0.2531 0.111 Uiso 1 1 calc R . .
C26 C 0.3037(5) 0.6091(13) 0.2090(3) 0.114(4) Uani 1 1 d . . .
H26 H 0.2785 0.5701 0.1951 0.137 Uiso 1 1 calc R . .
C27 C 0.3512(5) 0.7596(9) 0.2159(3) 0.100(3) Uani 1 1 d . . .
H27 H 0.3589 0.8307 0.2068 0.119 Uiso 1 1 calc R . .
C28 C 0.3760(5) 0.7217(10) 0.2504(3) 0.100(4) Uani 1 1 d . . .
H28 H 0.4019 0.7615 0.2630 0.120 Uiso 1 1 calc R . .
C29 C 0.3428(4) 0.3462(9) 0.3739(3) 0.090(3) Uani 1 1 d . . .
H29 H 0.3477 0.3477 0.3458 0.108 Uiso 1 1 calc R . .
C30 C 0.3039(4) 0.2899(11) 0.3932(4) 0.108(4) Uani 1 1 d . . .
H30 H 0.2777 0.2502 0.3810 0.130 Uiso 1 1 calc R . .
C31 C 0.3119(3) 0.3049(10) 0.4333(3) 0.092(3) Uani 1 1 d . . .
H31 H 0.2928 0.2750 0.4545 0.111 Uiso 1 1 calc R . .
C32 C 0.3538(3) 0.3730(8) 0.4374(3) 0.068(2) Uani 1 1 d . . .
C33 C 0.3731(3) 0.4131(8) 0.4719(3) 0.073(3) Uani 1 1 d . . .
C34 C 0.4142(3) 0.4936(8) 0.4744(3) 0.076(3) Uani 1 1 d . . .
C35 C 0.4318(3) 0.5440(8) 0.5078(3) 0.073(3) Uani 1 1 d . . .
H35 H 0.4215 0.5315 0.5347 0.087 Uiso 1 1 calc R . .
C36 C 0.4677(3) 0.6173(8) 0.4951(3) 0.075(3) Uani 1 1 d . . .
H36 H 0.4859 0.6675 0.5110 0.090 Uiso 1 1 calc R . .
C37 C 0.4711(3) 0.6009(7) 0.4543(3) 0.067(2) Uani 1 1 d . . .
H37 H 0.4934 0.6393 0.4373 0.080 Uiso 1 1 calc R . .
C38 C 0.3530(3) 0.3814(7) 0.5108(3) 0.066(2) Uani 1 1 d . . .
C39 C 0.3806(3) 0.3147(9) 0.5375(3) 0.090(3) Uani 1 1 d . . .
H39 H 0.4144 0.2982 0.5320 0.108 Uiso 1 1 calc R . .
C40 C 0.3578(3) 0.2733(7) 0.5721(3) 0.075(3) Uani 1 1 d . . .
H40 H 0.3767 0.2280 0.5893 0.091 Uiso 1 1 calc R . .
C41 C 0.2858(3) 0.3634(8) 0.5568(2) 0.072(3) Uani 1 1 d . . .
H41 H 0.2533 0.3846 0.5648 0.087 Uiso 1 1 calc R . .
C42 C 0.3030(2) 0.4035(7) 0.5217(3) 0.065(2) Uani 1 1 d . . .
H42 H 0.2821 0.4454 0.5048 0.078 Uiso 1 1 calc R . .
N1 N 0.4885(3) 0.5632(6) 0.3693(2) 0.077(2) Uani 1 1 d . . .
N2 N 0.4732(2) 0.3574(7) 0.3994(2) 0.072(2) Uani 1 1 d . . .
N3 N 0.7044(2) 0.3327(5) 0.3556(2) 0.0633(18) Uani 1 1 d . . .
N4 N 0.4287(3) 0.4178(6) 0.3321(2) 0.077(2) Uani 1 1 d . . .
N5 N 0.3879(2) 0.5969(5) 0.3748(2) 0.0580(17) Uani 1 1 d . . .
N6 N 0.3170(4) 0.7024(10) 0.1945(3) 0.101(3) Uani 1 1 d . . .
N7 N 0.3716(2) 0.3964(9) 0.4002(3) 0.096(3) Uani 1 1 d . . .
N8 N 0.4391(2) 0.5242(6) 0.4410(2) 0.0618(19) Uani 1 1 d . . .
N9 N 0.3114(3) 0.2942(6) 0.5818(2) 0.0708(19) Uani 1 1 d . . .
B1 B 0.8339(6) 0.5140(13) 0.3698(6) 0.157(10) Uani 1 1 d D . .
F1 F 0.7898(3) 0.5531(7) 0.3528(3) 0.165(3) Uani 1 1 d D A .
F2 F 0.8480(7) 0.4154(8) 0.3683(5) 0.124(8) Uani 0.630(18) 1 d P A 1
F3 F 0.8464(7) 0.5995(14) 0.3936(5) 0.146(6) Uani 0.630(18) 1 d P A 1
F4 F 0.8651(8) 0.5502(15) 0.3309(7) 0.219(11) Uani 0.630(18) 1 d P A 1
F5 F 0.8116(6) 0.4713(15) 0.4055(7) 0.150(13) Uani 0.370(18) 1 d PDU A 2
F6 F 0.8528(11) 0.425(2) 0.3498(9) 0.22(3) Uani 0.370(18) 1 d PD A 2
F7 F 0.8730(7) 0.5804(18) 0.3762(11) 0.147(14) Uani 0.370(18) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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
N3 Ag1 N6 120.1(3) . 6_656
N3 Ag1 N9 122.5(3) . 4_556
N6 Ag1 N9 115.7(3) 6_656 4_556
N2 Co1 N5 178.1(3) . .
N2 Co1 N8 87.4(3) . .
N5 Co1 N8 91.1(3) . .
N2 Co1 N7 92.4(3) . .
N5 Co1 N7 86.3(3) . .
N8 Co1 N7 91.1(3) . .
N2 Co1 N4 87.0(3) . .
N5 Co1 N4 94.5(3) . .
N8 Co1 N4 174.3(3) . .
N7 Co1 N4 90.0(4) . .
N2 Co1 N1 91.4(3) . .
N5 Co1 N1 90.0(3) . .
N8 Co1 N1 91.4(3) . .
N7 Co1 N1 175.6(3) . .
N4 Co1 N1 87.9(3) . .
N1 C1 C2 112.3(8) . .
N1 C1 H1 123.9 . .
C2 C1 H1 123.9 . .
C3 C2 C1 105.1(8) . .
C3 C2 H2 127.5 . .
C1 C2 H2 127.5 . .
C4 C3 C2 109.0(8) . .
C4 C3 H3 125.5 . .
C2 C3 H3 125.5 . .
C3 C4 N1 109.8(8) . .
C3 C4 C5 128.9(7) . .
N1 C4 C5 121.2(8) . .
C6 C5 C4 127.4(7) . .
C6 C5 C10 115.9(7) . .
C4 C5 C10 116.7(8) . .
C5 C6 N2 122.7(7) . .
C5 C6 C7 128.1(7) . .
N2 C6 C7 109.2(8) . .
C8 C7 C6 106.6(7) . .
C8 C7 H7 126.7 . .
C6 C7 H7 126.7 . .
C7 C8 C9 107.3(7) . .
C7 C8 H8 126.4 . .
C9 C8 H8 126.4 . .
C8 C9 N2 113.0(7) . .
C8 C9 H9 123.5 . .
N2 C9 H9 123.5 . .
C11 C10 C14 117.4(7) . .
C11 C10 C5 122.7(9) . .
C14 C10 C5 119.9(8) . .
C12 C11 C10 119.3(10) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 N3 127.4(10) . .
C11 C12 H12 116.3 . .
N3 C12 H12 116.3 . .
C14 C13 N3 122.4(9) . .
C14 C13 H13 118.8 . .
N3 C13 H13 118.8 . .
C13 C14 C10 117.9(9) . .
C13 C14 H14 121.1 . .
C10 C14 H14 121.1 . .
N4 C15 C16 112.6(8) . .
N4 C15 H15 123.7 . .
C16 C15 H15 123.7 . .
C17 C16 C15 109.0(9) . .
C17 C16 H16 125.5 . .
C15 C16 H16 125.5 . .
C16 C17 C18 105.5(9) . .
C16 C17 H17 127.2 . .
C18 C17 H17 127.2 . .
C19 C18 N4 126.0(9) . .
C19 C18 C17 128.3(9) . .
N4 C18 C17 105.4(8) . .
C18 C19 C20 124.7(9) . .
C18 C19 C24 119.4(9) . .
C20 C19 C24 115.7(8) . .
N5 C20 C19 126.6(8) . .
N5 C20 C21 107.0(8) . .
C19 C20 C21 126.3(8) . .
C22 C21 C20 107.1(8) . .
C22 C21 H21 126.5 . .
C20 C21 H21 126.5 . .
C21 C22 C23 106.1(8) . .
C21 C22 H22 126.9 . .
C23 C22 H22 126.9 . .
N5 C23 C22 111.1(8) . .
N5 C23 H23 124.4 . .
C22 C23 H23 124.4 . .
C28 C24 C25 121.5(10) . .
C28 C24 C19 120.0(11) . .
C25 C24 C19 118.4(11) . .
C24 C25 C26 116.4(11) . .
C24 C25 H25 121.8 . .
C26 C25 H25 121.8 . .
N6 C26 C25 124.7(13) . .
N6 C26 H26 117.6 . .
C25 C26 H26 117.6 . .
N6 C27 C28 125.1(11) . .
N6 C27 H27 117.4 . .
C28 C27 H27 117.4 . .
C24 C28 C27 115.0(12) . .
C24 C28 H28 122.5 . .
C27 C28 H28 122.5 . .
N7 C29 C30 111.2(10) . .
N7 C29 H29 124.4 . .
C30 C29 H29 124.4 . .
C31 C30 C29 105.2(11) . .
C31 C30 H30 127.4 . .
C29 C30 H30 127.4 . .
C30 C31 C32 107.5(9) . .
C30 C31 H31 126.2 . .
C32 C31 H31 126.2 . .
C33 C32 N7 124.3(8) . .
C33 C32 C31 127.1(8) . .
N7 C32 C31 108.5(9) . .
C32 C33 C38 121.1(8) . .
C32 C33 C34 125.1(8) . .
C38 C33 C34 113.7(9) . .
N8 C34 C35 112.0(9) . .
N8 C34 C33 120.4(9) . .
C35 C34 C33 127.6(9) . .
C34 C35 C36 106.8(9) . .
C34 C35 H35 126.6 . .
C36 C35 H35 126.6 . .
C37 C36 C35 104.6(9) . .
C37 C36 H36 127.7 . .
C35 C36 H36 127.7 . .
N8 C37 C36 112.5(8) . .
N8 C37 H37 123.7 . .
C36 C37 H37 123.7 . .
C39 C38 C42 116.4(7) . .
C39 C38 C33 121.4(7) . .
C42 C38 C33 121.8(7) . .
C40 C39 C38 119.8(8) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
N9 C40 C39 123.2(8) . .
N9 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
C42 C41 N9 125.4(7) . .
C42 C41 H41 117.3 . .
N9 C41 H41 117.3 . .
C41 C42 C38 118.4(7) . .
C41 C42 H42 120.8 . .
C38 C42 H42 120.8 . .
C1 N1 C4 103.8(8) . .
C1 N1 Co1 128.2(6) . .
C4 N1 Co1 127.4(6) . .
C9 N2 C6 103.9(7) . .
C9 N2 Co1 127.3(5) . .
C6 N2 Co1 128.8(6) . .
C12 N3 C13 115.0(7) . .
C12 N3 Ag1 125.5(5) . .
C13 N3 Ag1 118.8(6) . .
C15 N4 C18 107.4(8) . .
C15 N4 Co1 130.3(7) . .
C18 N4 Co1 121.6(6) . .
C23 N5 C20 108.6(7) . .
C23 N5 Co1 126.4(6) . .
C20 N5 Co1 125.0(6) . .
C26 N6 C27 116.9(11) . .
C26 N6 Ag1 117.8(10) . 6_566
C27 N6 Ag1 125.2(9) . 6_566
C29 N7 C32 107.4(9) . .
C29 N7 Co1 124.4(7) . .
C32 N7 Co1 127.9(7) . .
C37 N8 C34 103.9(8) . .
C37 N8 Co1 126.2(5) . .
C34 N8 Co1 129.9(7) . .
C40 N9 C41 116.5(7) . .
C40 N9 Ag1 121.8(6) . 4_456
C41 N9 Ag1 121.2(5) . 4_456
F2 B1 F7 110.8(17) . .
F2 B1 F3 133.5(15) . .
F7 B1 F3 41.1(13) . .
F2 B1 F6 27.5(14) . .
F7 B1 F6 106(2) . .
F3 B1 F6 143.8(19) . .
F2 B1 F1 124.3(13) . .
F7 B1 F1 121.0(15) . .
F3 B1 F1 100.2(14) . .
F6 B1 F1 113.0(18) . .
F2 B1 F5 78.8(15) . .
F7 B1 F5 114.5(19) . .
F3 B1 F5 84.3(14) . .
F6 B1 F5 105.1(17) . .
F1 B1 F5 96.2(14) . .
F2 B1 F4 94.6(15) . .
F7 B1 F4 63.6(18) . .
F3 B1 F4 97.4(14) . .
F6 B1 F4 69.0(18) . .
F1 B1 F4 91.1(13) . .
F5 B1 F4 172.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.195(6) .
Ag1 N6 2.211(9) 6_656
Ag1 N9 2.237(7) 4_556
Co1 N2 1.900(7) .
Co1 N5 1.928(6) .
Co1 N8 1.928(7) .
Co1 N7 1.946(8) .
Co1 N4 1.951(8) .
Co1 N1 1.954(8) .
C1 N1 1.337(11) .
C1 C2 1.379(12) .
C1 H1 0.9500 .
C2 C3 1.349(11) .
C2 H2 0.9500 .
C3 C4 1.344(12) .
C3 H3 0.9500 .
C4 N1 1.390(10) .
C4 C5 1.415(13) .
C5 C6 1.353(12) .
C5 C10 1.508(10) .
C6 N2 1.399(9) .
C6 C7 1.441(11) .
C7 C8 1.363(11) .
C7 H7 0.9500 .
C8 C9 1.374(11) .
C8 H8 0.9500 .
C9 N2 1.376(11) .
C9 H9 0.9500 .
C10 C11 1.382(13) .
C10 C14 1.431(13) .
C11 C12 1.305(11) .
C11 H11 0.9500 .
C12 N3 1.319(11) .
C12 H12 0.9500 .
C13 C14 1.371(11) .
C13 N3 1.384(11) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N4 1.275(11) .
C15 C16 1.383(14) .
C15 H15 0.9500 .
C16 C17 1.356(13) .
C16 H16 0.9500 .
C17 C18 1.462(14) .
C17 H17 0.9500 .
C18 C19 1.345(13) .
C18 N4 1.452(11) .
C19 C20 1.387(13) .
C19 C24 1.515(13) .
C20 N5 1.363(10) .
C20 C21 1.437(12) .
C21 C22 1.361(14) .
C21 H21 0.9500 .
C22 C23 1.399(11) .
C22 H22 0.9500 .
C23 N5 1.312(10) .
C23 H23 0.9500 .
C24 C28 1.388(16) .
C24 C25 1.402(15) .
C25 C26 1.418(15) .
C25 H25 0.9500 .
C26 N6 1.298(16) .
C26 H26 0.9500 .
C27 N6 1.360(15) .
C27 C28 1.411(15) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N7 1.322(13) .
C29 C30 1.413(15) .
C29 H29 0.9500 .
C30 C31 1.366(14) .
C30 H30 0.9500 .
C31 C32 1.413(13) .
C31 H31 0.9500 .
C32 C33 1.357(13) .
C32 N7 1.361(10) .
C33 C38 1.460(11) .
C33 C34 1.490(14) .
C34 N8 1.356(10) .
C34 C35 1.361(13) .
C35 C36 1.388(12) .
C35 H35 0.9500 .
C36 C37 1.382(12) .
C36 H36 0.9500 .
C37 N8 1.352(11) .
C37 H37 0.9500 .
C38 C39 1.422(11) .
C38 C42 1.423(10) .
C39 C40 1.402(12) .
C39 H39 0.9500 .
C40 N9 1.315(11) .
C40 H40 0.9500 .
C41 C42 1.352(11) .
C41 N9 1.379(11) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N6 Ag1 2.211(9) 6_566
N9 Ag1 2.237(7) 4_456
B1 F2 1.27(2) .
B1 F7 1.349(16) .
B1 F3 1.36(2) .
B1 F6 1.383(17) .
B1 F1 1.403(14) .
B1 F5 1.435(17) .
B1 F4 1.61(2) .
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 -0.6(13) . .
C1 C2 C3 C4 0.7(13) . .
C2 C3 C4 N1 -0.5(13) . .
C2 C3 C4 C5 -177.9(11) . .
C3 C4 C5 C6 177.8(11) . .
N1 C4 C5 C6 0.6(16) . .
C3 C4 C5 C10 -1.1(16) . .
N1 C4 C5 C10 -178.2(9) . .
C4 C5 C6 N2 3.3(16) . .
C10 C5 C6 N2 -177.8(9) . .
C4 C5 C6 C7 -178.7(10) . .
C10 C5 C6 C7 0.1(15) . .
C5 C6 C7 C8 -178.2(10) . .
N2 C6 C7 C8 -0.1(11) . .
C6 C7 C8 C9 -0.6(11) . .
C7 C8 C9 N2 1.1(12) . .
C6 C5 C10 C11 67.5(11) . .
C4 C5 C10 C11 -113.5(10) . .
C6 C5 C10 C14 -112.3(10) . .
C4 C5 C10 C14 66.6(11) . .
C14 C10 C11 C12 1.3(12) . .
C5 C10 C11 C12 -178.6(8) . .
C10 C11 C12 N3 3.3(14) . .
N3 C13 C14 C10 -5.7(13) . .
C11 C10 C14 C13 0.1(12) . .
C5 C10 C14 C13 179.9(8) . .
N4 C15 C16 C17 -1.6(13) . .
C15 C16 C17 C18 3.0(12) . .
C16 C17 C18 C19 -176.5(10) . .
C16 C17 C18 N4 -3.3(11) . .
N4 C18 C19 C20 1.9(17) . .
C17 C18 C19 C20 173.8(10) . .
N4 C18 C19 C24 -172.4(9) . .
C17 C18 C19 C24 -0.5(16) . .
C18 C19 C20 N5 5.3(18) . .
C24 C19 C20 N5 179.8(10) . .
C18 C19 C20 C21 -169.7(10) . .
C24 C19 C20 C21 4.8(16) . .
N5 C20 C21 C22 2.7(11) . .
C19 C20 C21 C22 178.5(11) . .
C20 C21 C22 C23 -1.0(11) . .
C21 C22 C23 N5 -1.1(11) . .
C18 C19 C24 C28 -114.9(12) . .
C20 C19 C24 C28 70.3(13) . .
C18 C19 C24 C25 61.8(14) . .
C20 C19 C24 C25 -113.0(11) . .
C28 C24 C25 C26 -2.5(16) . .
C19 C24 C25 C26 -179.1(9) . .
C24 C25 C26 N6 1.9(17) . .
C25 C24 C28 C27 4.4(16) . .
C19 C24 C28 C27 -179.0(9) . .
N6 C27 C28 C24 -6.1(16) . .
N7 C29 C30 C31 -2.7(13) . .
C29 C30 C31 C32 2.5(12) . .
C30 C31 C32 C33 176.2(9) . .
C30 C31 C32 N7 -1.6(11) . .
N7 C32 C33 C38 -177.9(8) . .
C31 C32 C33 C38 4.6(14) . .
N7 C32 C33 C34 4.0(13) . .
C31 C32 C33 C34 -173.4(8) . .
C32 C33 C34 N8 -7.0(12) . .
C38 C33 C34 N8 174.8(7) . .
C32 C33 C34 C35 173.3(8) . .
C38 C33 C34 C35 -4.9(11) . .
N8 C34 C35 C36 4.4(9) . .
C33 C34 C35 C36 -175.8(7) . .
C34 C35 C36 C37 -3.2(8) . .
C35 C36 C37 N8 1.1(8) . .
C32 C33 C38 C39 110.2(10) . .
C34 C33 C38 C39 -71.5(11) . .
C32 C33 C38 C42 -61.5(12) . .
C34 C33 C38 C42 116.8(9) . .
C42 C38 C39 C40 1.0(15) . .
C33 C38 C39 C40 -171.1(10) . .
C38 C39 C40 N9 -1.0(17) . .
N9 C41 C42 C38 -5.9(14) . .
C39 C38 C42 C41 2.2(13) . .
C33 C38 C42 C41 174.3(9) . .
C2 C1 N1 C4 0.3(11) . .
C2 C1 N1 Co1 -171.6(7) . .
C3 C4 N1 C1 0.2(11) . .
C5 C4 N1 C1 177.8(9) . .
C3 C4 N1 Co1 172.1(7) . .
C5 C4 N1 Co1 -10.3(14) . .
N2 Co1 N1 C1 -177.9(8) . .
N5 Co1 N1 C1 0.7(8) . .
N8 Co1 N1 C1 -90.5(8) . .
N7 Co1 N1 C1 34(5) . .
N4 Co1 N1 C1 95.2(8) . .
N2 Co1 N1 C4 12.0(8) . .
N5 Co1 N1 C4 -169.4(8) . .
N8 Co1 N1 C4 99.5(8) . .
N7 Co1 N1 C4 -136(5) . .
N4 Co1 N1 C4 -74.9(8) . .
C8 C9 N2 C6 -1.1(11) . .
C8 C9 N2 Co1 175.2(7) . .
C5 C6 N2 C9 178.9(9) . .
C7 C6 N2 C9 0.6(11) . .
C5 C6 N2 Co1 2.7(14) . .
C7 C6 N2 Co1 -175.6(6) . .
N5 Co1 N2 C9 43(10) . .
N8 Co1 N2 C9 84.9(8) . .
N7 Co1 N2 C9 -6.1(9) . .
N4 Co1 N2 C9 -95.9(8) . .
N1 Co1 N2 C9 176.3(8) . .
N5 Co1 N2 C6 -142(9) . .
N8 Co1 N2 C6 -99.7(8) . .
N7 Co1 N2 C6 169.3(8) . .
N4 Co1 N2 C6 79.4(8) . .
N1 Co1 N2 C6 -8.4(8) . .
C11 C12 N3 C13 -8.6(12) . .
C11 C12 N3 Ag1 161.1(7) . .
C14 C13 N3 C12 9.5(12) . .
C14 C13 N3 Ag1 -160.8(7) . .
N6 Ag1 N3 C12 46.5(8) 6_656 .
N9 Ag1 N3 C12 -118.2(7) 4_556 .
N6 Ag1 N3 C13 -144.2(7) 6_656 .
N9 Ag1 N3 C13 51.1(7) 4_556 .
C16 C15 N4 C18 -0.6(11) . .
C16 C15 N4 Co1 -170.4(7) . .
C19 C18 N4 C15 175.8(10) . .
C17 C18 N4 C15 2.4(10) . .
C19 C18 N4 Co1 -13.3(13) . .
C17 C18 N4 Co1 173.3(6) . .
N2 Co1 N4 C15 1.3(8) . .
N5 Co1 N4 C15 -177.4(8) . .
N8 Co1 N4 C15 10(4) . .
N7 Co1 N4 C15 -91.1(9) . .
N1 Co1 N4 C15 92.8(8) . .
N2 Co1 N4 C18 -167.2(7) . .
N5 Co1 N4 C18 14.0(7) . .
N8 Co1 N4 C18 -158(3) . .
N7 Co1 N4 C18 100.4(7) . .
N1 Co1 N4 C18 -75.7(7) . .
C22 C23 N5 C20 2.9(11) . .
C22 C23 N5 Co1 -176.8(6) . .
C19 C20 N5 C23 -179.2(10) . .
C21 C20 N5 C23 -3.4(10) . .
C19 C20 N5 Co1 0.5(14) . .
C21 C20 N5 Co1 176.3(6) . .
N2 Co1 N5 C23 32(10) . .
N8 Co1 N5 C23 -9.8(7) . .
N7 Co1 N5 C23 81.3(7) . .
N4 Co1 N5 C23 171.0(7) . .
N1 Co1 N5 C23 -101.2(7) . .
N2 Co1 N5 C20 -147(10) . .
N8 Co1 N5 C20 170.6(7) . .
N7 Co1 N5 C20 -98.4(7) . .
N4 Co1 N5 C20 -8.6(7) . .
N1 Co1 N5 C20 79.2(7) . .
C25 C26 N6 C27 -3.3(17) . .
C25 C26 N6 Ag1 -178.9(9) . 6_566
C28 C27 N6 C26 5.6(17) . .
C28 C27 N6 Ag1 -179.2(8) . 6_566
C30 C29 N7 C32 1.7(12) . .
C30 C29 N7 Co1 176.6(7) . .
C33 C32 N7 C29 -178.0(9) . .
C31 C32 N7 C29 -0.1(11) . .
C33 C32 N7 Co1 7.4(13) . .
C31 C32 N7 Co1 -174.7(7) . .
N2 Co1 N7 C29 -97.8(9) . .
N5 Co1 N7 C29 83.7(9) . .
N8 Co1 N7 C29 174.7(9) . .
N4 Co1 N7 C29 -10.8(9) . .
N1 Co1 N7 C29 51(5) . .
N2 Co1 N7 C32 76.0(9) . .
N5 Co1 N7 C32 -102.5(9) . .
N8 Co1 N7 C32 -11.5(9) . .
N4 Co1 N7 C32 163.0(9) . .
N1 Co1 N7 C32 -136(4) . .
C36 C37 N8 C34 1.4(8) . .
C36 C37 N8 Co1 179.8(5) . .
C35 C34 N8 C37 -3.6(8) . .
C33 C34 N8 C37 176.6(7) . .
C35 C34 N8 Co1 178.1(5) . .
C33 C34 N8 Co1 -1.6(10) . .
N2 Co1 N8 C37 98.3(6) . .
N5 Co1 N8 C37 -83.0(6) . .
N7 Co1 N8 C37 -169.3(6) . .
N4 Co1 N8 C37 89(3) . .
N1 Co1 N8 C37 7.0(6) . .
N2 Co1 N8 C34 -83.8(6) . .
N5 Co1 N8 C34 94.9(6) . .
N7 Co1 N8 C34 8.6(7) . .
N4 Co1 N8 C34 -93(3) . .
N1 Co1 N8 C34 -175.1(6) . .
C39 C40 N9 C41 -2.3(15) . .
C39 C40 N9 Ag1 -174.2(8) . 4_456
C42 C41 N9 C40 5.9(14) . .
C42 C41 N9 Ag1 177.9(7) . 4_456
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 -0.013 0.482 0.015 4599.4 1129.0
