#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:02:04 +0100 (mar 22 de mar de 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111132.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_4111132
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         'C54 H36 Ag Fe N9'
_chemical_formula_sum            'C54 H36 Ag Fe N9'
_chemical_formula_weight         974.64
_chemical_name_common            MOF-Fe/AgOTf-3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   24.601(5)
_cell_length_b                   16.546(4)
_cell_length_c                   65.775(14)
_cell_measurement_reflns_used    916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.48
_cell_volume                     26774(10)
_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      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            57467
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.94684
_exptl_absorpt_correction_T_min  0.87433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_description       block
_exptl_crystal_F_000             7936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0608
_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)+(0.1165P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                2443
_reflns_number_total             6142
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0645483rom20060627_113302_08.cif
_cod_data_source_block           MOF-Fe/AgOTf-3
_cod_original_cell_volume        26773(10)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4111132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.3750 0.3750 0.095674(8) 0.1793(5) Uani 1 2 d S . .
Fe1 Fe 0.3750 0.3750 0.246389(11) 0.0808(3) Uani 1 2 d S . .
C1 C 0.48635(17) 0.4021(3) 0.23190(6) 0.0897(15) Uani 1 1 d . . .
H1 H 0.4792 0.3746 0.2195 0.108 Uiso 1 1 calc R . .
C2 C 0.53729(18) 0.4336(3) 0.23743(6) 0.0948(15) Uani 1 1 d . . .
H2 H 0.5699 0.4305 0.2298 0.114 Uiso 1 1 calc R . .
C3 C 0.53073(17) 0.4704(3) 0.25638(6) 0.0951(15) Uani 1 1 d . . .
H3 H 0.5579 0.4976 0.2640 0.114 Uiso 1 1 calc R . .
C4 C 0.47603(16) 0.4591(3) 0.26185(5) 0.0844(14) Uani 1 1 d . . .
C5 C 0.44830(19) 0.4882(3) 0.27907(6) 0.0923(15) Uani 1 1 d . . .
C6 C 0.39276(17) 0.4871(3) 0.28215(5) 0.0785(13) Uani 1 1 d . . .
C7 C 0.36366(17) 0.5252(3) 0.29797(6) 0.0863(14) Uani 1 1 d . . .
H7 H 0.3787 0.5526 0.3093 0.104 Uiso 1 1 calc R . .
C8 C 0.3102(2) 0.5151(3) 0.29386(6) 0.0979(15) Uani 1 1 d . . .
H8 H 0.2806 0.5352 0.3017 0.117 Uiso 1 1 calc R . .
C9 C 0.30634(18) 0.4689(3) 0.27562(5) 0.0946(15) Uani 1 1 d . . .
H9 H 0.2732 0.4534 0.2693 0.113 Uiso 1 1 calc R . .
C10 C 0.48436(18) 0.5231(4) 0.29540(6) 0.0867(15) Uani 1 1 d . . .
C11 C 0.5092(2) 0.5955(4) 0.29334(8) 0.122(2) Uani 1 1 d . . .
H11 H 0.5014 0.6285 0.2819 0.147 Uiso 1 1 calc R . .
C12 C 0.5466(3) 0.6220(4) 0.30807(8) 0.138(2) Uani 1 1 d . . .
H12 H 0.5639 0.6727 0.3062 0.165 Uiso 1 1 calc R . .
C13 C 0.5349(2) 0.5066(4) 0.32689(6) 0.1047(17) Uani 1 1 d . . .
C14 C 0.5491(3) 0.4565(6) 0.34466(8) 0.169(3) Uani 1 1 d . . .
H14 H 0.5775 0.4725 0.3536 0.203 Uiso 1 1 calc R . .
C15 C 0.5181(4) 0.3799(6) 0.34841(11) 0.197(4) Uani 1 1 d . . .
H15 H 0.5236 0.3493 0.3605 0.236 Uiso 1 1 calc R . .
C16 C 0.4841(3) 0.3568(4) 0.33502(9) 0.161(3) Uani 1 1 d . . .
H16 H 0.4669 0.3061 0.3370 0.193 Uiso 1 1 calc R . .
C17 C 0.4706(3) 0.4002(5) 0.31789(8) 0.145(2) Uani 1 1 d . . .
H17 H 0.4438 0.3786 0.3090 0.174 Uiso 1 1 calc R . .
C18 C 0.49570(19) 0.4790(4) 0.31259(6) 0.0942(15) Uani 1 1 d . . .
C19 C 0.40343(17) 0.2177(4) 0.22863(7) 0.0875(15) Uani 1 1 d . . .
H19 H 0.4071 0.1946 0.2418 0.105 Uiso 1 1 calc R . .
C20 C 0.41000(18) 0.1725(3) 0.21031(7) 0.0961(15) Uani 1 1 d . . .
H20 H 0.4190 0.1169 0.2089 0.115 Uiso 1 1 calc R . .
C21 C 0.40017(17) 0.2282(4) 0.19508(7) 0.0953(16) Uani 1 1 d . . .
H21 H 0.4014 0.2177 0.1809 0.114 Uiso 1 1 calc R . .
C22 C 0.38813(15) 0.3021(3) 0.20401(6) 0.0808(14) Uani 1 1 d . . .
C23 C 0.3750 0.3750 0.19477(8) 0.084(2) Uani 1 2 d S . .
C24 C 0.3750 0.3750 0.17153(8) 0.089(2) Uani 1 2 d S . .
C25 C 0.3271 0.3672 0.1612 0.108 Uani 0.50 1 d PD A -1
H25 H 0.2935 0.3602 0.1681 0.129 Uiso 0.50 1 calc PR A -1
C26 C 0.3302 0.3699 0.1395 0.124 Uani 0.50 1 d PD A -1
H26 H 0.2971 0.3678 0.1321 0.149 Uiso 0.50 1 calc PR A -1
C27 C 0.4198 0.3801 0.1395 0.124 Uani 0.50 1 d PD A -1
C28 C 0.4735 0.3906 0.1288 0.129 Uani 0.50 1 d PD A -1
H28 H 0.4742 0.3901 0.1143 0.154 Uiso 0.50 1 calc PR A -1
C29 C 0.5219 0.4010 0.1393 0.181 Uani 0.50 1 d PD A -1
H29 H 0.5545 0.4034 0.1315 0.217 Uiso 0.50 1 calc PR A -1
C30 C 0.5260 0.4079 0.1598 0.151 Uani 0.50 1 d PD A -1
H30 H 0.5596 0.4174 0.1666 0.182 Uiso 0.50 1 calc PR A -1
C31 C 0.4743 0.3996 0.1707 0.106 Uani 0.50 1 d P A -1
H31 H 0.4748 0.4057 0.1850 0.128 Uiso 0.50 1 calc PR A -1
C32 C 0.4229 0.3829 0.1612 0.108 Uani 0.50 1 d P A -1
N1 N 0.44920(13) 0.4159(2) 0.24639(4) 0.0827(10) Uani 1 1 d . . .
N2 N 0.35618(13) 0.4502(2) 0.26853(4) 0.0792(10) Uani 1 1 d . . .
N3 N 0.55836(18) 0.5804(4) 0.32410(6) 0.1249(17) Uani 1 1 d . . .
N4 N 0.39188(13) 0.2940(3) 0.22560(5) 0.0818(11) Uani 1 1 d . . .
N5 N 0.3750 0.3750 0.12934(7) 0.117(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N5 Ag1 N3 128.29(11) . 27_565
N5 Ag1 N3 128.28(11) . 24_655
N3 Ag1 N3 103.4(2) 27_565 24_655
N1 Fe1 N1 179.99(18) . 2
N1 Fe1 N4 92.24(14) . .
N1 Fe1 N4 87.77(14) 2 .
N1 Fe1 N4 87.76(14) . 2
N1 Fe1 N4 92.24(14) 2 2
N4 Fe1 N4 91.4(2) . 2
N1 Fe1 N2 89.96(14) . 2
N1 Fe1 N2 90.03(14) 2 2
N4 Fe1 N2 91.95(16) . 2
N4 Fe1 N2 175.98(17) 2 2
N1 Fe1 N2 90.03(14) . .
N1 Fe1 N2 89.96(14) 2 .
N4 Fe1 N2 175.98(16) . .
N4 Fe1 N2 91.96(16) 2 .
N2 Fe1 N2 84.73(19) 2 .
N1 C1 C2 111.1(4) . .
N1 C1 H1 124.4 . .
C2 C1 H1 124.4 . .
C3 C2 C1 106.9(4) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 106.3(4) . .
C2 C3 H3 126.8 . .
C4 C3 H3 126.8 . .
C3 C4 C5 128.7(4) . .
C3 C4 N1 109.3(3) . .
C5 C4 N1 121.9(4) . .
C6 C5 C4 126.4(4) . .
C6 C5 C10 118.9(4) . .
C4 C5 C10 114.8(4) . .
C5 C6 N2 123.0(4) . .
C5 C6 C7 127.1(4) . .
N2 C6 C7 109.8(4) . .
C8 C7 C6 106.9(4) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 107.3(4) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C8 110.7(4) . .
N2 C9 H9 124.6 . .
C8 C9 H9 124.6 . .
C11 C10 C18 117.5(5) . .
C11 C10 C5 122.3(5) . .
C18 C10 C5 120.1(5) . .
C10 C11 C12 120.2(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
N3 C12 C11 122.9(6) . .
N3 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N3 C13 C18 119.0(5) . .
N3 C13 C14 120.6(6) . .
C18 C13 C14 120.4(6) . .
C13 C14 C15 118.9(7) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 118.2(8) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C17 124.8(8) . .
C15 C16 H16 117.6 . .
C17 C16 H16 117.6 . .
C16 C17 C18 123.3(6) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C10 C18 C13 120.8(5) . .
C10 C18 C17 125.1(5) . .
C13 C18 C17 114.1(5) . .
N4 C19 C20 113.6(4) . .
N4 C19 H19 123.2 . .
C20 C19 H19 123.2 . .
C21 C20 C19 104.0(5) . .
C21 C20 H20 128.0 . .
C19 C20 H20 128.0 . .
C20 C21 C22 108.5(4) . .
C20 C21 H21 125.7 . .
C22 C21 H21 125.7 . .
C21 C22 C23 129.0(4) . .
C21 C22 N4 109.0(4) . .
C23 C22 N4 122.0(5) . .
C22 C23 C22 128.1(6) . 2
C22 C23 C24 115.9(3) . .
C22 C23 C24 115.9(3) 2 .
C25 C24 C32 120.5(4) 2 2
C25 C24 C25 120.5(4) 2 .
C32 C24 C25 0.008(1) 2 .
C25 C24 C32 0.008(1) 2 .
C32 C24 C32 120.5(4) 2 .
C25 C24 C32 120.5(4) . .
C25 C24 C23 119.74(19) 2 .
C32 C24 C23 119.74(19) 2 .
C25 C24 C23 119.75(19) . .
C32 C24 C23 119.75(19) . .
C24 C25 C26 116.52(19) . .
C24 C25 H25 121.7 . .
C26 C25 H25 121.7 . .
N5 C26 C25 124.37(17) . .
N5 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
N5 C27 C32 124.37(17) . .
N5 C27 C28 120.75(17) . .
C32 C27 C28 114.7 . .
C29 C28 C27 122.2 . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C30 C29 C28 124.6 . .
C30 C29 H29 117.7 . .
C28 C29 H29 117.7 . .
C29 C30 C31 114.3 . .
C29 C30 H30 122.8 . .
C31 C30 H30 122.8 . .
C32 C31 C30 124.9 . .
C32 C31 H31 117.5 . .
C30 C31 H31 117.5 . .
C24 C32 C27 116.52(19) . .
C24 C32 C31 124.35(19) . .
C27 C32 C31 119.0 . .
C1 N1 C4 106.3(3) . .
C1 N1 Fe1 125.5(3) . .
C4 N1 Fe1 128.0(3) . .
C9 N2 C6 105.2(3) . .
C9 N2 Fe1 127.9(3) . .
C6 N2 Fe1 126.4(3) . .
C12 N3 C13 119.5(5) . .
C12 N3 Ag1 119.6(5) . 19_666
C13 N3 Ag1 120.6(4) . 19_666
C19 N4 C22 104.8(4) . .
C19 N4 Fe1 126.8(3) . .
C22 N4 Fe1 128.0(4) . .
C26 N5 C27 117.6(3) 2 2
C26 N5 C27 0.0 2 .
C27 N5 C27 117.6(3) 2 .
C26 N5 C26 117.6(3) 2 .
C27 N5 C26 0.0 2 .
C27 N5 C26 117.6(3) . .
C26 N5 Ag1 121.21(17) 2 .
C27 N5 Ag1 121.21(17) 2 .
C27 N5 Ag1 121.22(17) . .
C26 N5 Ag1 121.22(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.215(5) .
Ag1 N3 2.290(4) 27_565
Ag1 N3 2.290(4) 24_655
Fe1 N1 1.947(3) .
Fe1 N1 1.947(3) 2
Fe1 N4 1.959(4) .
Fe1 N4 1.959(4) 2
Fe1 N2 1.971(3) 2
Fe1 N2 1.971(3) .
C1 N1 1.340(5) .
C1 C2 1.405(6) .
C1 H1 0.9500 .
C2 C3 1.396(6) .
C2 H2 0.9500 .
C3 C4 1.406(5) .
C3 H3 0.9500 .
C4 C5 1.407(5) .
C4 N1 1.407(5) .
C5 C6 1.381(5) .
C5 C10 1.508(6) .
C6 N2 1.408(5) .
C6 C7 1.412(5) .
C7 C8 1.354(6) .
C7 H7 0.9500 .
C8 C9 1.426(6) .
C8 H8 0.9500 .
C9 N2 1.348(5) .
C9 H9 0.9500 .
C10 C11 1.351(6) .
C10 C18 1.374(6) .
C11 C12 1.406(7) .
C11 H11 0.9500 .
C12 N3 1.292(7) .
C12 H12 0.9500 .
C13 N3 1.364(6) .
C13 C18 1.421(6) .
C13 C14 1.475(8) .
C14 C15 1.500(10) .
C14 H14 0.9500 .
C15 C16 1.272(9) .
C15 H15 0.9500 .
C16 C17 1.377(8) .
C16 H16 0.9500 .
C17 C18 1.486(8) .
C17 H17 0.9500 .
C19 N4 1.310(5) .
C19 C20 1.428(6) .
C19 H19 0.9500 .
C20 C21 1.383(6) .
C20 H20 0.9500 .
C21 C22 1.388(6) .
C21 H21 0.9500 .
C22 C23 1.389(5) .
C22 N4 1.429(5) .
C23 C22 1.389(5) 2
C23 C24 1.529(7) .
C24 C25 1.365(3) 2
C24 C32 1.365(3) 2
C24 C25 1.365(3) .
C24 C32 1.365(3) .
C25 C26 1.4300 .
C25 H25 0.9500 .
C26 N5 1.293(2) .
C26 H26 0.9500 .
C27 N5 1.293(2) .
C27 C32 1.4300 .
C27 C28 1.5080 .
C28 C29 1.3873 .
C28 H28 0.9500 .
C29 C30 1.3603 .
C29 H29 0.9500 .
C30 C31 1.4653 .
C30 H30 0.9500 .
C31 C32 1.4355 .
C31 H31 0.9500 .
N3 Ag1 2.290(4) 19_666
N5 C26 1.293(2) 2
N5 C27 1.293(2) 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 -1.1(6) . .
C1 C2 C3 C4 0.7(5) . .
C2 C3 C4 C5 -176.5(5) . .
C2 C3 C4 N1 -0.1(5) . .
C3 C4 C5 C6 168.4(5) . .
N1 C4 C5 C6 -7.6(8) . .
C3 C4 C5 C10 -11.9(7) . .
N1 C4 C5 C10 172.1(4) . .
C4 C5 C6 N2 4.7(8) . .
C10 C5 C6 N2 -175.0(4) . .
C4 C5 C6 C7 -171.0(5) . .
C10 C5 C6 C7 9.3(8) . .
C5 C6 C7 C8 173.8(5) . .
N2 C6 C7 C8 -2.4(5) . .
C6 C7 C8 C9 1.3(6) . .
C7 C8 C9 N2 0.2(6) . .
C6 C5 C10 C11 -107.0(6) . .
C4 C5 C10 C11 73.2(6) . .
C6 C5 C10 C18 77.1(6) . .
C4 C5 C10 C18 -102.6(5) . .
C18 C10 C11 C12 2.2(8) . .
C5 C10 C11 C12 -173.8(5) . .
C10 C11 C12 N3 -1.0(10) . .
N3 C13 C14 C15 173.4(7) . .
C18 C13 C14 C15 -5.5(9) . .
C13 C14 C15 C16 6.7(13) . .
C14 C15 C16 C17 -5.1(14) . .
C15 C16 C17 C18 2.1(13) . .
C11 C10 C18 C13 -4.0(7) . .
C5 C10 C18 C13 172.0(4) . .
C11 C10 C18 C17 177.3(5) . .
C5 C10 C18 C17 -6.7(7) . .
N3 C13 C18 C10 4.7(7) . .
C14 C13 C18 C10 -176.4(5) . .
N3 C13 C18 C17 -176.5(5) . .
C14 C13 C18 C17 2.5(7) . .
C16 C17 C18 C10 178.2(6) . .
C16 C17 C18 C13 -0.5(9) . .
N4 C19 C20 C21 -1.2(5) . .
C19 C20 C21 C22 -0.4(5) . .
C20 C21 C22 C23 -179.2(4) . .
C20 C21 C22 N4 1.7(5) . .
C21 C22 C23 C22 178.4(5) . 2
N4 C22 C23 C22 -2.6(3) . 2
C21 C22 C23 C24 -1.6(5) . .
N4 C22 C23 C24 177.4(3) . .
C22 C23 C24 C25 -81.31(18) . 2
C22 C23 C24 C25 98.69(18) 2 2
C22 C23 C24 C32 98.70(18) . 2
C22 C23 C24 C32 -81.30(18) 2 2
C22 C23 C24 C25 98.70(18) . .
C22 C23 C24 C25 -81.30(18) 2 .
C22 C23 C24 C32 -81.30(18) . .
C22 C23 C24 C32 98.70(18) 2 .
C25 C24 C25 C26 -1.651(3) 2 .
C32 C24 C25 C26 167(2) 2 .
C32 C24 C25 C26 -1.654(3) . .
C23 C24 C25 C26 178.346(3) . .
C24 C25 C26 N5 3.735(10) . .
N5 C27 C28 C29 176.181(11) . .
C32 C27 C28 C29 0.8 . .
C27 C28 C29 C30 -4.4 . .
C28 C29 C30 C31 2.9 . .
C29 C30 C31 C32 2.0 . .
C25 C24 C32 C27 -163.4(14) 2 .
C32 C24 C32 C27 -1.656(3) 2 .
C25 C24 C32 C27 -1.654(3) . .
C23 C24 C32 C27 178.346(3) . .
C25 C24 C32 C31 11.7(14) 2 .
C32 C24 C32 C31 173.390(15) 2 .
C25 C24 C32 C31 173.392(15) . .
C23 C24 C32 C31 -6.608(15) . .
N5 C27 C32 C24 3.735(10) . .
C28 C27 C32 C24 178.894(6) . .
N5 C27 C32 C31 -171.591(8) . .
C28 C27 C32 C31 3.6 . .
C30 C31 C32 C24 179.81(3) . .
C30 C31 C32 C27 -5.3 . .
C2 C1 N1 C4 1.0(5) . .
C2 C1 N1 Fe1 -174.3(3) . .
C3 C4 N1 C1 -0.6(5) . .
C5 C4 N1 C1 176.1(4) . .
C3 C4 N1 Fe1 174.6(3) . .
C5 C4 N1 Fe1 -8.7(6) . .
N1 Fe1 N1 C1 146(64) 2 .
N4 Fe1 N1 C1 16.5(4) . .
N4 Fe1 N1 C1 -74.8(4) 2 .
N2 Fe1 N1 C1 108.5(4) 2 .
N2 Fe1 N1 C1 -166.8(4) . .
N1 Fe1 N1 C4 -29(68) 2 .
N4 Fe1 N1 C4 -157.8(4) . .
N4 Fe1 N1 C4 110.9(4) 2 .
N2 Fe1 N1 C4 -65.8(4) 2 .
N2 Fe1 N1 C4 18.9(4) . .
C8 C9 N2 C6 -1.6(5) . .
C8 C9 N2 Fe1 170.3(3) . .
C5 C6 N2 C9 -173.9(4) . .
C7 C6 N2 C9 2.5(5) . .
C5 C6 N2 Fe1 14.0(6) . .
C7 C6 N2 Fe1 -169.6(3) . .
N1 Fe1 N2 C9 168.4(4) . .
N1 Fe1 N2 C9 -11.6(4) 2 .
N4 Fe1 N2 C9 -67(2) . .
N4 Fe1 N2 C9 80.6(4) 2 .
N2 Fe1 N2 C9 -101.7(4) 2 .
N1 Fe1 N2 C6 -21.3(4) . .
N1 Fe1 N2 C6 158.7(4) 2 .
N4 Fe1 N2 C6 103.1(19) . .
N4 Fe1 N2 C6 -109.1(4) 2 .
N2 Fe1 N2 C6 68.6(3) 2 .
C11 C12 N3 C13 1.5(9) . .
C11 C12 N3 Ag1 175.0(5) . 19_666
C18 C13 N3 C12 -3.3(8) . .
C14 C13 N3 C12 177.7(6) . .
C18 C13 N3 Ag1 -176.7(3) . 19_666
C14 C13 N3 Ag1 4.3(7) . 19_666
C20 C19 N4 C22 2.2(5) . .
C20 C19 N4 Fe1 175.6(3) . .
C21 C22 N4 C19 -2.4(5) . .
C23 C22 N4 C19 178.4(3) . .
C21 C22 N4 Fe1 -175.7(3) . .
C23 C22 N4 Fe1 5.1(5) . .
N1 Fe1 N4 C19 97.8(4) . .
N1 Fe1 N4 C19 -82.2(4) 2 .
N4 Fe1 N4 C19 -174.4(4) 2 .
N2 Fe1 N4 C19 7.7(4) 2 .
N2 Fe1 N4 C19 -27(2) . .
N1 Fe1 N4 C22 -90.3(3) . .
N1 Fe1 N4 C22 89.7(3) 2 .
N4 Fe1 N4 C22 -2.5(3) 2 .
N2 Fe1 N4 C22 179.7(3) 2 .
N2 Fe1 N4 C22 145.3(18) . .
C32 C27 N5 C26 179.5(13) . 2
C28 C27 N5 C26 4.6(13) . 2
C32 C27 N5 C27 -1.923(4) . 2
C28 C27 N5 C27 -176.804(6) . 2
C32 C27 N5 C26 -1.922(4) . .
C28 C27 N5 C26 -176.803(6) . .
C32 C27 N5 Ag1 178.078(4) . .
C28 C27 N5 Ag1 3.197(6) . .
C25 C26 N5 C26 -1.922(4) . 2
C25 C26 N5 C27 168.9(13) . 2
C25 C26 N5 C27 -1.922(4) . .
C25 C26 N5 Ag1 178.078(4) . .
N3 Ag1 N5 C26 -151.4(2) 27_565 2
N3 Ag1 N5 C26 28.6(2) 24_655 2
N3 Ag1 N5 C27 28.6(2) 27_565 2
N3 Ag1 N5 C27 -151.4(2) 24_655 2
N3 Ag1 N5 C27 -151.4(2) 27_565 .
N3 Ag1 N5 C27 28.6(2) 24_655 .
N3 Ag1 N5 C26 28.6(2) 27_565 .
N3 Ag1 N5 C26 -151.4(2) 24_655 .
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 -0.003 -0.005 -0.003 11357.3 3294.8
