#------------------------------------------------------------------------------
#$Date: 2018-04-30 14:25:24 +0300 (Mon, 30 Apr 2018) $
#$Revision: 207512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121576.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_7121576
loop_
_publ_author_name
'Fernandez-Bartolomé, Estefania'
'Santos, Jose'
'Khodabakhshi, Saeed'
'McCormick, Laura J.'
'Teat, Simon'
'Sáenz de Pipaón, Cristina'
'Galan-Mascaros, Jose'
'Martín, Nazario'
'Sanchez Costa, Jose'
_publ_section_title
;
 A Robust and Unique Iron(II) Mosaic-like MOF Architecture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC01561A
_journal_year                    2018
_chemical_formula_sum            'C72 H60 B3 F15 Fe3 N48'
_chemical_formula_weight         2082.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-02-22 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9412(9)
_cell_length_b                   19.9412(9)
_cell_length_c                   24.1342(15)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      2.49
_cell_volume                     9597.0(9)
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            118782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.636
_diffrn_reflns_theta_min         2.151
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.0048(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      2.711
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4997
_refine_ls_wR_factor_ref         0.5509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5653
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01561a2.cif
_cod_data_source_block           EFB57_a
_cod_original_cell_volume        9597.0(11)
_cod_database_code               7121576
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6323(2) 0.6747(2) 0.57047(15) 0.0386(9) Uani 1 1 d . . . . .
H1 H 0.6637 0.6531 0.5469 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5394(2) 0.7087(3) 0.6076(2) 0.0530(12) Uani 1 1 d . . . . .
H2 H 0.4931 0.7151 0.6149 0.064 Uiso 1 1 calc R U . . .
N4_1 N 0.5222(3) 0.6370(3) 0.5291(2) 0.0460(13) Uani 0.739(4) 1 d D . P A 1
C3_1 C 0.5531(3) 0.5975(3) 0.4974(2) 0.0398(11) Uani 0.739(4) 1 d D . P A 1
H3_1 H 0.6003 0.5925 0.5005 0.048 Uiso 0.739(4) 1 calc R U P A 1
C4_1 C 0.5156(2) 0.5593(3) 0.4556(2) 0.0446(13) Uani 0.739(4) 1 d D . P A 1
C5_1 C 0.4462(3) 0.5626(4) 0.4516(3) 0.0528(15) Uani 0.739(4) 1 d D . P A 1
H5_1 H 0.4218 0.5910 0.4759 0.063 Uiso 0.739(4) 1 calc R U P A 1
C6_1 C 0.4126(3) 0.5246(3) 0.4124(2) 0.0496(14) Uani 0.739(4) 1 d D . P A 1
H6_1 H 0.3652 0.5270 0.4095 0.059 Uiso 0.739(4) 1 calc R U P A 1
C7_1 C 0.4491(2) 0.4827(3) 0.3770(2) 0.0416(12) Uani 0.739(4) 1 d D . P A 1
C8_1 C 0.5192(3) 0.4796(3) 0.3811(2) 0.0450(12) Uani 0.739(4) 1 d D . P A 1
H8_1 H 0.5440 0.4515 0.3569 0.054 Uiso 0.739(4) 1 calc R U P A 1
C9_1 C 0.5519(3) 0.5177(3) 0.4205(2) 0.0465(13) Uani 0.739(4) 1 d D . P A 1
H9_1 H 0.5993 0.5154 0.4237 0.056 Uiso 0.739(4) 1 calc R U P A 1
C10_1 C 0.4134(3) 0.4425(3) 0.3361(2) 0.0411(13) Uani 0.739(4) 1 d D . P A 1
H10_1 H 0.3658 0.4402 0.3359 0.049 Uiso 0.739(4) 1 calc R U P A 1
N5_1 N 0.4481(3) 0.4105(4) 0.3007(2) 0.0421(13) Uani 0.739(4) 1 d D . P A 1
N4_2 N 0.5462(6) 0.6292(11) 0.5198(7) 0.0460(13) Uani 0.261(4) 1 d D . P A 2
C3_2 C 0.4839(5) 0.6250(7) 0.5115(5) 0.0398(11) Uani 0.261(4) 1 d D . P A 2
H3_2 H 0.4534 0.6492 0.5342 0.048 Uiso 0.261(4) 1 calc R U P A 2
C4_2 C 0.4591(5) 0.5823(7) 0.4663(5) 0.0446(13) Uani 0.261(4) 1 d D . P A 2
C5_2 C 0.3915(5) 0.5811(8) 0.4524(6) 0.0528(15) Uani 0.261(4) 1 d D . P A 2
H5_2 H 0.3610 0.6104 0.4706 0.063 Uiso 0.261(4) 1 calc R U P A 2
C6_2 C 0.3687(5) 0.5372(8) 0.4123(6) 0.0496(14) Uani 0.261(4) 1 d D . P A 2
H6_2 H 0.3220 0.5332 0.4053 0.059 Uiso 0.261(4) 1 calc R U P A 2
C7_2 C 0.4146(5) 0.4987(7) 0.3818(5) 0.0416(12) Uani 0.261(4) 1 d D . P A 2
C8_2 C 0.4829(5) 0.5014(7) 0.3950(5) 0.0450(12) Uani 0.261(4) 1 d D . P A 2
H8_2 H 0.5141 0.4735 0.3761 0.054 Uiso 0.261(4) 1 calc R U P A 2
C9_2 C 0.5048(5) 0.5449(8) 0.4359(6) 0.0465(13) Uani 0.261(4) 1 d D . P A 2
H9_2 H 0.5514 0.5493 0.4431 0.056 Uiso 0.261(4) 1 calc R U P A 2
C10_2 C 0.3890(7) 0.4566(9) 0.3372(7) 0.0411(13) Uani 0.261(4) 1 d D . P A 2
H10_2 H 0.3422 0.4558 0.3297 0.049 Uiso 0.261(4) 1 calc R U P A 2
N5_2 N 0.4284(8) 0.4212(10) 0.3083(8) 0.0421(13) Uani 0.261(4) 1 d D . P A 2
C11 C 0.4420(2) 0.3422(2) 0.22144(18) 0.0456(10) Uani 1 1 d . . . . .
H11 H 0.4884 0.3466 0.2131 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3446(2) 0.3546(2) 0.26116(16) 0.0390(9) Uani 1 1 d . . . . .
H12 H 0.3098 0.3692 0.2851 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6891(2) 0.61863(19) 0.90213(15) 0.0357(8) Uani 1 1 d . . . . .
H13 H 0.6565 0.6459 0.8843 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7491(2) 0.5337(2) 0.92619(17) 0.0442(10) Uani 1 1 d . . . . .
H14 H 0.7666 0.4895 0.9282 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6748(6) 0.4580(5) 0.8417(5) 0.044(3) Uani 0.5 1 d D . P B -1
H15 H 0.7061 0.4350 0.8645 0.053 Uiso 0.5 1 calc R U P B -1
C16 C 0.6383(5) 0.4221(5) 0.7964(5) 0.041(2) Uani 0.5 1 d D . P B -1
C17 C 0.5849(9) 0.4541(10) 0.7681(9) 0.029(3) Uani 0.5 1 d D . P B -1
H17 H 0.5714 0.4987 0.7763 0.035 Uiso 0.5 1 calc R U P B -1
C18 C 0.5537(11) 0.4157(12) 0.7278(11) 0.045(6) Uani 0.5 1 d D . P B -1
H18 H 0.5228 0.4376 0.7040 0.054 Uiso 0.5 1 calc R U P B -1
C19 C 0.5638(7) 0.3493(6) 0.7198(6) 0.055(3) Uani 0.5 1 d D . P B -1
C20 C 0.6159(10) 0.3215(8) 0.7475(9) 0.103(7) Uani 0.5 1 d D . P B -1
H20 H 0.6284 0.2771 0.7378 0.124 Uiso 0.5 1 calc R U P B -1
C21 C 0.6522(8) 0.3530(7) 0.7890(7) 0.080(5) Uani 0.5 1 d D . P B -1
H21 H 0.6843 0.3299 0.8110 0.096 Uiso 0.5 1 calc R U P B -1
C22 C 0.5292(6) 0.3109(6) 0.6752(5) 0.047(3) Uani 0.5 1 d D . P B -1
H22 H 0.5443 0.2674 0.6652 0.057 Uiso 0.5 1 calc R U P B -1
N1 N 0.64824(16) 0.71416(18) 0.61176(13) 0.0367(8) Uani 1 1 d . . . . .
N2 N 0.5886(2) 0.7363(2) 0.63576(16) 0.0483(9) Uani 1 1 d . . . . .
N3 N 0.56506(19) 0.6692(2) 0.56611(13) 0.0436(9) Uani 1 1 d D . . . .
N6 N 0.41039(19) 0.3738(2) 0.26386(13) 0.0454(9) Uani 1 1 d D . . . .
N7 N 0.33810(16) 0.31269(16) 0.21977(13) 0.0344(7) Uani 1 1 d . . . . .
N9 N 0.73015(17) 0.63934(17) 0.94121(12) 0.0359(7) Uani 1 1 d . . . . .
N8 N 0.39997(17) 0.30511(19) 0.19373(15) 0.0415(8) Uani 1 1 d . . . . .
N10 N 0.7694(2) 0.58344(19) 0.95686(16) 0.0435(8) Uani 1 1 d . . . . .
N11 N 0.69979(17) 0.55303(16) 0.89101(13) 0.0376(8) Uani 1 1 d . . . . .
N12 N 0.66284(17) 0.52084(18) 0.84914(14) 0.0404(8) Uani 1 1 d D . . . .
F1 F 0.7500 0.7500 0.7021(2) 0.0195(13) Uani 1 4 d S T P . .
F2 F 0.7500 0.7500 0.8686(2) 0.0191(13) Uani 1 4 d S T P . .
F3 F 0.7500 0.7500 1.0339(3) 0.0205(13) Uani 1 4 d S T P . .
Fe1 Fe 0.7500 0.7500 0.62159(5) 0.0184(5) Uani 1 4 d S T P . .
Fe2 Fe 0.7500 0.7500 0.78878(5) 0.0179(5) Uani 1 4 d S T P . .
Fe3 Fe 0.7500 0.7500 0.95293(6) 0.0196(5) Uani 1 4 d S T P . .
B1_3 B 0.6270(8) 0.3456(8) 0.1720(7) 0.103(7) Uiso 0.120(7) 1 d D . P C 4
F4_3 F 0.6718(12) 0.3986(11) 0.1644(14) 0.125(6) Uiso 0.120(7) 1 d D . P C 4
F5_3 F 0.6620(13) 0.2850(9) 0.1705(14) 0.114(5) Uiso 0.120(7) 1 d D . P C 4
F6_3 F 0.5790(11) 0.3464(17) 0.1300(8) 0.101(4) Uiso 0.120(7) 1 d D . P C 4
F7_3 F 0.5954(13) 0.3524(16) 0.2233(7) 0.091(4) Uiso 0.120(7) 1 d D . P C 4
B1_4 B 0.6694(6) 0.3610(6) 0.3802(5) 0.103(7) Uiso 0.204(8) 1 d D . P D 1
F4_4 F 0.7312(8) 0.3287(10) 0.3751(10) 0.125(6) Uiso 0.204(8) 1 d D . P D 1
F5_4 F 0.6179(9) 0.3138(9) 0.3771(10) 0.114(5) Uiso 0.204(8) 1 d D . P D 1
F6_4 F 0.6622(12) 0.4075(9) 0.3374(7) 0.101(4) Uiso 0.204(8) 1 d D . P D 1
F7_4 F 0.6664(11) 0.3940(9) 0.4311(6) 0.091(4) Uiso 0.204(8) 1 d D . P D 1
B1_5 B 0.6621(7) 0.3553(7) 0.3524(6) 0.103(7) Uiso 0.177(7) 1 d D . P E 2
F4_5 F 0.7020(10) 0.3035(9) 0.3318(10) 0.125(6) Uiso 0.177(7) 1 d D . P E 2
F5_5 F 0.6922(11) 0.3826(11) 0.3995(7) 0.114(5) Uiso 0.177(7) 1 d D . P E 2
F6_5 F 0.5990(8) 0.3301(11) 0.3662(10) 0.101(4) Uiso 0.177(7) 1 d D . P E 2
F7_5 F 0.6552(12) 0.4049(8) 0.3121(8) 0.091(4) Uiso 0.177(7) 1 d D . P E 2
B1_6 B 0.6239(7) 0.3714(7) 0.28326(13) 0.103(7) Uiso 0.082(6) 1 d D . P F 3
F4_6 F 0.6667(6) 0.3333(6) 0.2500 0.125(6) Uiso 0.164(11) 2 d DS . P F 3
F5_6 F 0.5859(6) 0.4141(6) 0.2500 0.114(5) Uiso 0.164(11) 2 d DS . P F 3
F6_6 F 0.6618(10) 0.4093(10) 0.3204(6) 0.101(4) Uiso 0.082(6) 1 d D . P F 3
F7_6 F 0.5813(10) 0.3288(10) 0.3127(8) 0.091(4) Uiso 0.082(6) 1 d D . P F 3
B1_7 B 0.6732(7) 0.3621(7) 0.3834(6) 0.103(7) Uiso 0.167(8) 1 d D . P G 5
F4_7 F 0.7076(13) 0.3790(14) 0.4317(7) 0.125(6) Uiso 0.167(8) 1 d D . P G 5
F5_7 F 0.6129(9) 0.3308(12) 0.3971(12) 0.114(5) Uiso 0.167(8) 1 d D . P G 5
F6_7 F 0.6601(14) 0.4201(9) 0.3529(10) 0.101(4) Uiso 0.167(8) 1 d D . P G 5
F7_7 F 0.7123(11) 0.3184(10) 0.3518(9) 0.091(4) Uiso 0.167(8) 1 d D . P G 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.0020 0.0008 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0211 0.0125 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Fe Fe 0.3555 0.9930 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
N1 C1 N3 110.5(4) . .
N1 C1 H1 124.8 . .
N3 C1 H1 124.8 . .
N2 C2 N3 109.9(4) . .
N2 C2 H2 125.1 . .
N3 C2 H2 125.1 . .
C3_1 N4_1 N3 112.2(5) . .
N4_1 C3_1 C4_1 119.5(4) . .
N4_1 C3_1 H3_1 120.2 . .
C4_1 C3_1 H3_1 120.2 . .
C9_1 C4_1 C5_1 120.4(5) . .
C9_1 C4_1 C3_1 117.6(4) . .
C5_1 C4_1 C3_1 121.9(4) . .
C6_1 C5_1 C4_1 120.1(5) . .
C6_1 C5_1 H5_1 119.9 . .
C4_1 C5_1 H5_1 119.9 . .
C5_1 C6_1 C7_1 119.5(5) . .
C5_1 C6_1 H6_1 120.2 . .
C7_1 C6_1 H6_1 120.2 . .
C6_1 C7_1 C8_1 120.1(5) . .
C6_1 C7_1 C10_1 119.3(4) . .
C8_1 C7_1 C10_1 120.7(4) . .
C9_1 C8_1 C7_1 119.7(5) . .
C9_1 C8_1 H8_1 120.2 . .
C7_1 C8_1 H8_1 120.2 . .
C8_1 C9_1 C4_1 120.1(5) . .
C8_1 C9_1 H9_1 119.9 . .
C4_1 C9_1 H9_1 119.9 . .
N5_1 C10_1 C7_1 117.8(5) . .
N5_1 C10_1 H10_1 121.1 . .
C7_1 C10_1 H10_1 121.1 . .
C10_1 N5_1 N6 113.9(5) . .
C3_2 N4_2 N3 114.9(10) . .
N4_2 C3_2 C4_2 119.1(7) . .
N4_2 C3_2 H3_2 120.4 . .
C4_2 C3_2 H3_2 120.4 . .
C9_2 C4_2 C5_2 120.1(6) . .
C9_2 C4_2 C3_2 118.9(6) . .
C5_2 C4_2 C3_2 121.0(6) . .
C6_2 C5_2 C4_2 119.9(6) . .
C6_2 C5_2 H5_2 120.1 . .
C4_2 C5_2 H5_2 120.1 . .
C5_2 C6_2 C7_2 120.0(6) . .
C5_2 C6_2 H6_2 120.0 . .
C7_2 C6_2 H6_2 120.0 . .
C8_2 C7_2 C6_2 119.5(6) . .
C8_2 C7_2 C10_2 122.1(7) . .
C6_2 C7_2 C10_2 118.3(7) . .
C9_2 C8_2 C7_2 119.5(6) . .
C9_2 C8_2 H8_2 120.2 . .
C7_2 C8_2 H8_2 120.2 . .
C8_2 C9_2 C4_2 120.5(6) . .
C8_2 C9_2 H9_2 119.8 . .
C4_2 C9_2 H9_2 119.8 . .
N5_2 C10_2 C7_2 120.7(9) . .
N5_2 C10_2 H10_2 119.7 . .
C7_2 C10_2 H10_2 119.7 . .
C10_2 N5_2 N6 127.4(11) . .
N8 C11 N6 110.6(4) . .
N8 C11 H11 124.7 . .
N6 C11 H11 124.7 . .
N7 C12 N6 108.1(4) . .
N7 C12 H12 126.0 . .
N6 C12 H12 126.0 . .
N9 C13 N11 110.3(4) . .
N9 C13 H13 124.8 . .
N11 C13 H13 124.8 . .
N10 C14 N11 111.4(4) . .
N10 C14 H14 124.3 . .
N11 C14 H14 124.3 . .
N12 C15 C16 118.5(10) . .
N12 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C21 121.6(11) . .
C17 C16 C15 120.1(10) . .
C21 C16 C15 117.5(9) . .
C18 C17 C16 115.3(13) . .
C18 C17 H17 122.4 . .
C16 C17 H17 122.4 . .
C19 C18 C17 125.0(13) . .
C19 C18 H18 117.5 . .
C17 C18 H18 117.5 . .
C18 C19 C20 116.4(15) . .
C18 C19 C22 122.5(13) . .
C20 C19 C22 120.1(10) . .
C19 C20 C21 124.9(11) . .
C19 C20 H20 117.6 . .
C21 C20 H20 117.6 . .
C20 C21 C16 115.4(11) . .
C20 C21 H21 122.3 . .
C16 C21 H21 122.3 . .
N12 C22 C19 119.0(10) 8_666 .
N12 C22 H22 120.5 8_666 .
C19 C22 H22 120.5 . .
C1 N1 N2 107.4(3) . .
C1 N1 Fe1 120.6(3) . .
N2 N1 Fe1 130.5(3) . .
C2 N2 N1 106.8(4) . .
C1 N3 C2 105.4(3) . .
C1 N3 N4_1 134.2(4) . .
C2 N3 N4_1 120.3(4) . .
C1 N3 N4_2 111.6(6) . .
C2 N3 N4_2 142.8(6) . .
C11 N6 C12 106.3(3) . .
C11 N6 N5_1 118.7(4) . .
C12 N6 N5_1 134.7(4) . .
C11 N6 N5_2 137.1(7) . .
C12 N6 N5_2 116.6(7) . .
C12 N7 N8 109.0(3) . .
C12 N7 Fe2 121.5(3) . 9_666
N8 N7 Fe2 127.8(2) . 9_666
C13 N9 N10 106.8(3) . .
C13 N9 Fe3 120.4(3) . .
N10 N9 Fe3 129.8(3) . .
C11 N8 N7 106.1(3) . .
C14 N10 N9 106.1(4) . .
C13 N11 C14 105.4(3) . .
C13 N11 N12 120.1(3) . .
C14 N11 N12 134.5(3) . .
C22 N12 C15 25.3(6) 8_666 .
C22 N12 N11 118.3(6) 8_666 .
C15 N12 N11 116.6(6) . .
Fe1 F1 Fe2 180.0 . .
Fe2 F2 Fe3 180.0 . .
Fe3 F3 Fe1 180.0 . 13_576
F1 Fe1 F3 180.0 . 13_575
F1 Fe1 N1 96.30(9) . .
F3 Fe1 N1 83.70(9) 13_575 .
F1 Fe1 N1 96.30(9) . 2_665
F3 Fe1 N1 83.70(9) 13_575 2_665
N1 Fe1 N1 167.40(18) . 2_665
F1 Fe1 N1 96.30(9) . 3_655
F3 Fe1 N1 83.70(9) 13_575 3_655
N1 Fe1 N1 89.31(2) . 3_655
N1 Fe1 N1 89.31(2) 2_665 3_655
F1 Fe1 N1 96.30(9) . 4_565
F3 Fe1 N1 83.70(9) 13_575 4_565
N1 Fe1 N1 89.31(2) . 4_565
N1 Fe1 N1 89.31(2) 2_665 4_565
N1 Fe1 N1 167.40(18) 3_655 4_565
F2 Fe2 F1 180.0 . .
F2 Fe2 N7 95.46(9) . 9_666
F1 Fe2 N7 84.54(9) . 9_666
F2 Fe2 N7 95.46(9) . 10_666
F1 Fe2 N7 84.54(9) . 10_666
N7 Fe2 N7 169.08(18) 9_666 10_666
F2 Fe2 N7 95.46(9) . 11_666
F1 Fe2 N7 84.54(9) . 11_666
N7 Fe2 N7 89.481(17) 9_666 11_666
N7 Fe2 N7 89.481(17) 10_666 11_666
F2 Fe2 N7 95.46(9) . 12_666
F1 Fe2 N7 84.54(9) . 12_666
N7 Fe2 N7 89.481(17) 9_666 12_666
N7 Fe2 N7 89.481(17) 10_666 12_666
N7 Fe2 N7 169.08(18) 11_666 12_666
F3 Fe3 F2 180.0 . .
F3 Fe3 N9 97.19(8) . 2_665
F2 Fe3 N9 82.81(8) . 2_665
F3 Fe3 N9 97.19(8) . 4_565
F2 Fe3 N9 82.81(8) . 4_565
N9 Fe3 N9 89.10(2) 2_665 4_565
F3 Fe3 N9 97.19(8) . 3_655
F2 Fe3 N9 82.81(8) . 3_655
N9 Fe3 N9 89.10(2) 2_665 3_655
N9 Fe3 N9 165.62(16) 4_565 3_655
F3 Fe3 N9 97.19(8) . .
F2 Fe3 N9 82.81(8) . .
N9 Fe3 N9 165.62(16) 2_665 .
N9 Fe3 N9 89.10(2) 4_565 .
N9 Fe3 N9 89.10(2) 3_655 .
F4_3 B1_3 F7_3 109.47(15) . .
F4_3 B1_3 F5_3 109.48(15) . .
F7_3 B1_3 F5_3 109.45(15) . .
F4_3 B1_3 F6_3 109.48(15) . .
F7_3 B1_3 F6_3 109.48(15) . .
F5_3 B1_3 F6_3 109.47(15) . .
F5_4 B1_4 F4_4 109.47(15) . .
F5_4 B1_4 F6_4 109.48(15) . .
F4_4 B1_4 F6_4 109.48(15) . .
F5_4 B1_4 F7_4 109.46(15) . .
F4_4 B1_4 F7_4 109.45(15) . .
F6_4 B1_4 F7_4 109.49(15) . .
F6_5 B1_5 F5_5 109.46(15) . .
F6_5 B1_5 F7_5 109.47(15) . .
F5_5 B1_5 F7_5 109.49(15) . .
F6_5 B1_5 F4_5 109.45(15) . .
F5_5 B1_5 F4_5 109.50(15) . .
F7_5 B1_5 F4_5 109.46(15) . .
F7_6 B1_6 F5_6 109.47(15) . .
F7_6 B1_6 F6_6 109.48(15) . .
F5_6 B1_6 F6_6 109.46(15) . .
F7_6 B1_6 F4_6 109.46(15) . .
F5_6 B1_6 F4_6 109.49(15) . .
F6_6 B1_6 F4_6 109.46(15) . .
F7_6 B1_6 B1_6 125.27(18) . 8_665
F5_6 B1_6 B1_6 54.75(8) . 8_665
F6_6 B1_6 B1_6 125.26(19) . 8_665
F4_6 B1_6 B1_6 54.74(8) . 8_665
B1_6 F4_6 B1_6 70.52(15) 8_665 .
B1_6 F5_6 B1_6 70.52(15) . 8_665
F5_7 B1_7 F4_7 109.48(15) . .
F5_7 B1_7 F7_7 109.46(15) . .
F4_7 B1_7 F7_7 109.47(15) . .
F5_7 B1_7 F6_7 109.49(15) . .
F4_7 B1_7 F6_7 109.47(15) . .
F7_7 B1_7 F6_7 109.46(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.308(5) .
C1 N3 1.350(6) .
C1 H1 0.9500 .
C2 N2 1.313(6) .
C2 N3 1.373(6) .
C2 H2 0.9500 .
N4_1 C3_1 1.259(7) .
N4_1 N3 1.394(5) .
C3_1 C4_1 1.469(7) .
C3_1 H3_1 0.9500 .
C4_1 C9_1 1.387(6) .
C4_1 C5_1 1.388(6) .
C5_1 C6_1 1.387(6) .
C5_1 H5_1 0.9500 .
C6_1 C7_1 1.398(5) .
C6_1 H6_1 0.9500 .
C7_1 C8_1 1.402(5) .
C7_1 C10_1 1.458(6) .
C8_1 C9_1 1.381(5) .
C8_1 H8_1 0.9500 .
C9_1 H9_1 0.9500 .
C10_1 N5_1 1.269(8) .
C10_1 H10_1 0.9500 .
N5_1 N6 1.376(5) .
N4_2 C3_2 1.261(8) .
N4_2 N3 1.425(11) .
C3_2 C4_2 1.471(8) .
C3_2 H3_2 0.9500 .
C4_2 C9_2 1.387(6) .
C4_2 C5_2 1.389(6) .
C5_2 C6_2 1.383(6) .
C5_2 H5_2 0.9500 .
C6_2 C7_2 1.403(6) .
C6_2 H6_2 0.9500 .
C7_2 C8_2 1.401(6) .
C7_2 C10_2 1.456(7) .
C8_2 C9_2 1.384(6) .
C8_2 H8_2 0.9500 .
C9_2 H9_2 0.9500 .
C10_2 N5_2 1.267(9) .
C10_2 H10_2 0.9500 .
N5_2 N6 1.474(10) .
C11 N8 1.303(6) .
C11 N6 1.357(6) .
C11 H11 0.9500 .
C12 N7 1.309(5) .
C12 N6 1.367(5) .
C12 H12 0.9500 .
C13 N9 1.316(5) .
C13 N11 1.352(5) .
C13 H13 0.9500 .
C14 N10 1.302(6) .
C14 N11 1.355(5) .
C14 H14 0.9500 .
C15 N12 1.287(10) .
C15 C16 1.496(11) .
C15 H15 0.9500 .
C16 C17 1.416(13) .
C16 C21 1.417(13) .
C17 C18 1.386(10) .
C17 H17 0.9500 .
C18 C19 1.353(17) .
C18 H18 0.9500 .
C19 C20 1.353(16) .
C19 C22 1.491(13) .
C20 C21 1.387(10) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 N12 1.272(10) 8_666
C22 H22 0.9500 .
N1 N2 1.394(5) .
N1 Fe1 2.164(3) .
N7 N8 1.393(5) .
N7 Fe2 2.166(3) 9_666
N9 N10 1.414(5) .
N9 Fe3 2.260(3) .
N11 N12 1.406(4) .
N12 C22 1.272(10) 8_666
F1 Fe1 1.943(6) .
F1 Fe2 2.092(6) .
F2 Fe2 1.927(6) .
F2 Fe3 2.035(5) .
F3 Fe3 1.953(6) .
F3 Fe1 2.117(6) 13_576
Fe1 F3 2.117(6) 13_575
Fe1 N1 2.164(3) 2_665
Fe1 N1 2.164(3) 3_655
Fe1 N1 2.164(3) 4_565
Fe2 N7 2.166(3) 9_666
Fe2 N7 2.166(3) 10_666
Fe2 N7 2.166(3) 11_666
Fe2 N7 2.166(3) 12_666
Fe3 N9 2.260(3) 2_665
Fe3 N9 2.260(3) 4_565
Fe3 N9 2.260(3) 3_655
B1_3 F4_3 1.395(4) .
B1_3 F7_3 1.395(4) .
B1_3 F5_3 1.395(4) .
B1_3 F6_3 1.395(4) .
B1_4 F5_4 1.395(4) .
B1_4 F4_4 1.395(4) .
B1_4 F6_4 1.395(4) .
B1_4 F7_4 1.395(4) .
B1_5 F6_5 1.395(4) .
B1_5 F5_5 1.395(4) .
B1_5 F7_5 1.395(4) .
B1_5 F4_5 1.395(4) .
B1_6 F7_6 1.395(4) .
B1_6 F5_6 1.395(4) .
B1_6 F6_6 1.395(4) .
B1_6 F4_6 1.395(4) .
B1_6 B1_6 1.611(6) 8_665
F4_6 B1_6 1.395(4) 8_665
F5_6 B1_6 1.395(4) 8_665
B1_7 F5_7 1.395(4) .
B1_7 F4_7 1.395(4) .
B1_7 F7_7 1.395(4) .
B1_7 F6_7 1.395(4) .
