#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506986.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_4506986
loop_
_publ_author_name
'Stevenson, Kristina A.'
'Melan, Caroline F. C.'
'Fleischel, Olivier'
'Wang, Ruiyao'
'Petitjean, Anne'
_publ_section_title
;
 Solid-State Self-Assembly of Triazolylpyridine-Based Helicates and
 Mesocate: Control of the Metal--Metal Distances
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5169
_journal_paper_doi               10.1021/cg301197w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C61 H68.5 B4 F16 Fe2 N28.5 O1.5'
_chemical_formula_weight         1683.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.529(3)
_cell_angle_beta                 101.269(3)
_cell_angle_gamma                103.509(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8629(5)
_cell_length_b                   17.9032(6)
_cell_length_c                   17.9445(10)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.30
_cell_volume                     3895.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56107
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Difference electron density maps revealed the presence of disordered 
lattice solvate molecules and disordered BF4- anion, 
which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON 
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194. 
Two accessible voids per lattice were found, comprising a 
total volume of 582 A3 and contributing a total of 159 electrons. 
The voids were assigned to disordered 2BF4- and 3MeCN, which 
contribute 2 x 42 + 3 x 22 = 150 electrons, and ocuppy about 380 A3 in space. 
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities.
;
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         15271
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0598
_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)+(0.1077P)²+3.2600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                12314
_reflns_number_total             15271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301197w_si_004.cif
_cod_data_source_block           ap28a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61 H68.50 B4 F16 Fe2 N28.50 O1.50'
_cod_database_code               4506986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.23632(3) 0.87548(2) 1.14144(2) 0.02711(12) Uani 1 1 d .
Fe2 Fe -0.01024(3) 0.34646(2) 0.64359(2) 0.02403(12) Uani 1 1 d .
N1 N 0.15371(19) 0.90500(15) 1.22007(15) 0.0291(5) Uani 1 1 d .
N2 N 0.09903(19) 0.83193(15) 1.06251(15) 0.0294(5) Uani 1 1 d .
N3 N 0.0644(2) 0.79349(16) 0.98148(16) 0.0335(6) Uani 1 1 d .
N4 N -0.0392(2) 0.77627(15) 0.96246(16) 0.0322(6) Uani 1 1 d .
N5 N -0.15951(19) 0.51343(15) 0.71585(15) 0.0289(5) Uani 1 1 d .
N6 N -0.07073(19) 0.50053(15) 0.70694(15) 0.0283(5) Uani 1 1 d .
N7 N -0.09191(18) 0.41890(14) 0.67502(14) 0.0260(5) Uani 1 1 d .
N8 N -0.14868(18) 0.25955(15) 0.60945(14) 0.0267(5) Uani 1 1 d .
N9 N 0.26346(19) 0.98484(15) 1.12772(15) 0.0307(5) Uani 1 1 d .
N10 N 0.30441(19) 0.85142(15) 1.05632(15) 0.0296(5) Uani 1 1 d .
N11 N 0.3297(2) 0.78592(16) 1.01740(16) 0.0324(6) Uani 1 1 d .
N12 N 0.3728(2) 0.80521(16) 0.96317(16) 0.0349(6) Uani 1 1 d .
N13 N 0.25465(19) 0.53843(15) 0.72238(16) 0.0304(5) Uani 1 1 d .
N14 N 0.18890(19) 0.48497(15) 0.74124(15) 0.0305(5) Uani 1 1 d .
N15 N 0.11461(18) 0.43768(14) 0.67158(15) 0.0266(5) Uani 1 1 d .
N16 N -0.02743(19) 0.35478(15) 0.53349(15) 0.0273(5) Uani 1 1 d .
N17 N 0.37202(19) 0.91160(15) 1.22778(15) 0.0297(5) Uani 1 1 d .
N18 N 0.23086(18) 0.76811(15) 1.14736(15) 0.0272(5) Uani 1 1 d .
N19 N 0.16539(19) 0.69106(15) 1.10639(15) 0.0298(5) Uani 1 1 d .
N20 N 0.21504(19) 0.64170(15) 1.12795(15) 0.0288(5) Uani 1 1 d .
N21 N 0.09012(19) 0.37521(15) 0.88117(15) 0.0281(5) Uani 1 1 d .
N22 N 0.02398(19) 0.38904(15) 0.82505(14) 0.0279(5) Uani 1 1 d .
N23 N 0.03348(18) 0.34617(14) 0.75311(15) 0.0261(5) Uani 1 1 d .
N24 N 0.07091(19) 0.26635(15) 0.61974(15) 0.0282(5) Uani 1 1 d .
C1 C 0.1905(2) 0.94658(19) 1.30287(19) 0.0327(7) Uani 1 1 d .
H1A H 0.2630 0.9623 1.3288 0.039 Uiso 1 1 calc R
C2 C 0.1273(3) 0.9674(2) 1.3520(2) 0.0368(7) Uani 1 1 d .
H2A H 0.1562 0.9975 1.4103 0.044 Uiso 1 1 calc R
C3 C 0.0216(3) 0.9439(2) 1.3151(2) 0.0405(8) Uani 1 1 d .
H3A H -0.0234 0.9566 1.3477 0.049 Uiso 1 1 calc R
C4 C -0.0177(3) 0.9017(2) 1.2300(2) 0.0398(7) Uani 1 1 d .
H4A H -0.0899 0.8856 1.2033 0.048 Uiso 1 1 calc R
C5 C 0.0491(2) 0.88320(18) 1.18469(19) 0.0303(6) Uani 1 1 d .
C6 C 0.0198(2) 0.84001(18) 1.09498(19) 0.0300(6) Uani 1 1 d .
C7 C -0.0705(2) 0.80365(19) 1.0298(2) 0.0338(7) Uani 1 1 d .
H7A H -0.1394 0.7990 1.0321 0.041 Uiso 1 1 calc R
C8 C -0.1018(3) 0.73272(19) 0.87549(19) 0.0358(7) Uani 1 1 d .
H8A H -0.0785 0.7658 0.8440 0.043 Uiso 1 1 calc R
H8B H -0.1756 0.7274 0.8711 0.043 Uiso 1 1 calc R
C9 C -0.0919(3) 0.64665(19) 0.83854(19) 0.0340(7) Uani 1 1 d .
H9A H -0.1112 0.6147 0.8720 0.041 Uiso 1 1 calc R
H9B H -0.0189 0.6520 0.8397 0.041 Uiso 1 1 calc R
C10 C -0.1624(3) 0.59956(18) 0.74935(19) 0.0328(7) Uani 1 1 d .
H10A H -0.2346 0.5984 0.7475 0.039 Uiso 1 1 calc R
H10B H -0.1393 0.6290 0.7148 0.039 Uiso 1 1 calc R
C11 C -0.2380(2) 0.44092(19) 0.68986(19) 0.0324(6) Uani 1 1 d .
H11A H -0.3080 0.4339 0.6899 0.039 Uiso 1 1 calc R
C12 C -0.1938(2) 0.37972(19) 0.66344(18) 0.0290(6) Uani 1 1 d .
C13 C -0.2274(2) 0.28906(18) 0.62508(18) 0.0283(6) Uani 1 1 d .
C14 C -0.3286(3) 0.2363(2) 0.6039(2) 0.0382(7) Uani 1 1 d .
H14A H -0.3820 0.2585 0.6165 0.046 Uiso 1 1 calc R
C15 C -0.3499(3) 0.1510(2) 0.5641(2) 0.0395(8) Uani 1 1 d .
H15A H -0.4186 0.1138 0.5481 0.047 Uiso 1 1 calc R
C16 C -0.2704(3) 0.12062(19) 0.5479(2) 0.0359(7) Uani 1 1 d .
H16A H -0.2836 0.0621 0.5207 0.043 Uiso 1 1 calc R
C17 C -0.1710(2) 0.17621(19) 0.57165(19) 0.0332(7) Uani 1 1 d .
H17A H -0.1165 0.1546 0.5608 0.040 Uiso 1 1 calc R
C18 C 0.2418(2) 1.05278(19) 1.1699(2) 0.0346(7) Uani 1 1 d .
H18A H 0.2102 1.0516 1.2121 0.042 Uiso 1 1 calc R
C19 C 0.2635(3) 1.1248(2) 1.1545(2) 0.0424(8) Uani 1 1 d .
H19A H 0.2475 1.1720 1.1862 0.051 Uiso 1 1 calc R
C20 C 0.3081(3) 1.1275(2) 1.0933(2) 0.0455(8) Uani 1 1 d .
H20A H 0.3233 1.1765 1.0821 0.055 Uiso 1 1 calc R
C21 C 0.3305(3) 1.0581(2) 1.0482(2) 0.0414(8) Uani 1 1 d .
H21A H 0.3604 1.0580 1.0049 0.050 Uiso 1 1 calc R
C22 C 0.3083(2) 0.98832(19) 1.0676(2) 0.0339(7) Uani 1 1 d .
C23 C 0.3310(2) 0.91167(19) 1.0272(2) 0.0334(7) Uani 1 1 d .
C24 C 0.3743(3) 0.8820(2) 0.9665(2) 0.0386(7) Uani 1 1 d .
H24A H 0.3999 0.9092 0.9336 0.046 Uiso 1 1 calc R
C25 C 0.4059(2) 0.7424(2) 0.9073(2) 0.0376(7) Uani 1 1 d .
H25A H 0.4487 0.7201 0.9396 0.045 Uiso 1 1 calc R
H25B H 0.4489 0.7687 0.8791 0.045 Uiso 1 1 calc R
C26 C 0.3118(2) 0.6712(2) 0.8431(2) 0.0369(7) Uani 1 1 d .
H26A H 0.2661 0.6476 0.8714 0.044 Uiso 1 1 calc R
H26B H 0.2717 0.6927 0.8080 0.044 Uiso 1 1 calc R
C27 C 0.3456(2) 0.60344(19) 0.7896(2) 0.0350(7) Uani 1 1 d .
H27A H 0.3965 0.6280 0.7655 0.042 Uiso 1 1 calc R
H27B H 0.3796 0.5780 0.8237 0.042 Uiso 1 1 calc R
C28 C 0.2232(2) 0.52595(19) 0.64191(19) 0.0319(6) Uani 1 1 d .
H28A H 0.2566 0.5561 0.6143 0.038 Uiso 1 1 calc R
C29 C 0.1321(2) 0.45995(18) 0.60873(18) 0.0286(6) Uani 1 1 d .
C30 C 0.0526(2) 0.41273(18) 0.52951(18) 0.0284(6) Uani 1 1 d .
C31 C 0.0540(3) 0.4249(2) 0.4577(2) 0.0365(7) Uani 1 1 d .
H31A H 0.1115 0.4653 0.4568 0.044 Uiso 1 1 calc R
C32 C -0.0293(3) 0.3774(2) 0.3870(2) 0.0377(7) Uani 1 1 d .
H32A H -0.0299 0.3848 0.3369 0.045 Uiso 1 1 calc R
C33 C -0.1117(3) 0.3191(2) 0.3905(2) 0.0359(7) Uani 1 1 d .
H33A H -0.1699 0.2858 0.3428 0.043 Uiso 1 1 calc R
C34 C -0.1079(2) 0.31006(19) 0.46445(19) 0.0325(6) Uani 1 1 d .
H34A H -0.1650 0.2702 0.4665 0.039 Uiso 1 1 calc R
C35 C 0.4397(2) 0.98989(19) 1.2701(2) 0.0355(7) Uani 1 1 d .
H35A H 0.4211 1.0350 1.2619 0.043 Uiso 1 1 calc R
C36 C 0.5345(3) 1.0070(2) 1.3246(2) 0.0415(8) Uani 1 1 d .
H36A H 0.5799 1.0630 1.3537 0.050 Uiso 1 1 calc R
C37 C 0.5635(3) 0.9422(2) 1.3366(2) 0.0422(8) Uani 1 1 d .
H37A H 0.6294 0.9530 1.3733 0.051 Uiso 1 1 calc R
C38 C 0.4956(2) 0.8615(2) 1.2947(2) 0.0372(7) Uani 1 1 d .
H38A H 0.5134 0.8159 1.3022 0.045 Uiso 1 1 calc R
C39 C 0.4007(2) 0.84869(18) 1.24136(18) 0.0297(6) Uani 1 1 d .
C40 C 0.3205(2) 0.76797(18) 1.19426(18) 0.0287(6) Uani 1 1 d .
C41 C 0.3109(2) 0.68576(18) 1.18215(18) 0.0312(6) Uani 1 1 d .
H41A H 0.3603 0.6651 1.2063 0.037 Uiso 1 1 calc R
C42 C 0.1643(2) 0.55079(18) 1.09341(18) 0.0313(6) Uani 1 1 d .
H42A H 0.0962 0.5385 1.1043 0.038 Uiso 1 1 calc R
H42B H 0.2076 0.5255 1.1214 0.038 Uiso 1 1 calc R
C43 C 0.1477(3) 0.51136(19) 1.00037(18) 0.0343(7) Uani 1 1 d .
H43A H 0.1001 0.5332 0.9714 0.041 Uiso 1 1 calc R
H43B H 0.2149 0.5259 0.9886 0.041 Uiso 1 1 calc R
C44 C 0.1016(2) 0.41701(18) 0.96955(18) 0.0305(6) Uani 1 1 d .
H44A H 0.1471 0.3962 1.0017 0.037 Uiso 1 1 calc R
H44B H 0.0327 0.4029 0.9787 0.037 Uiso 1 1 calc R
C45 C 0.1400(2) 0.32429(19) 0.84528(19) 0.0305(6) Uani 1 1 d .
H45A H 0.1898 0.3055 0.8717 0.037 Uiso 1 1 calc R
C46 C 0.1036(2) 0.30539(18) 0.76248(18) 0.0285(6) Uani 1 1 d .
C47 C 0.1240(2) 0.25891(18) 0.68749(19) 0.0290(6) Uani 1 1 d .
C48 C 0.1912(3) 0.2122(2) 0.6833(2) 0.0392(7) Uani 1 1 d .
H48A H 0.2280 0.2084 0.7317 0.047 Uiso 1 1 calc R
C49 C 0.2036(3) 0.1716(2) 0.6078(2) 0.0433(8) Uani 1 1 d .
H49A H 0.2490 0.1390 0.6033 0.052 Uiso 1 1 calc R
C50 C 0.1497(3) 0.1783(2) 0.5383(2) 0.0415(8) Uani 1 1 d .
H50A H 0.1571 0.1504 0.4856 0.050 Uiso 1 1 calc R
C51 C 0.0847(3) 0.2264(2) 0.5471(2) 0.0346(7) Uani 1 1 d .
H51A H 0.0481 0.2314 0.4993 0.042 Uiso 1 1 calc R
B2 B 0.6831(4) 0.8442(3) 0.1212(3) 0.0561(11) Uani 1 1 d .
B3 B 0.6350(4) 0.5871(4) 0.8695(4) 0.0669(14) Uani 1 1 d .
B1 B 0.4006(4) 0.7833(3) 0.6921(4) 0.0588(13) Uani 1 1 d .
F1 F 0.5040(2) 0.82255(19) 0.7163(2) 0.0930(10) Uani 1 1 d .
F2 F 0.3539(2) 0.7911(2) 0.6214(2) 0.0909(10) Uani 1 1 d .
F3 F 0.3787(3) 0.70128(18) 0.6775(3) 0.1027(12) Uani 1 1 d .
F4 F 0.3564(4) 0.8176(3) 0.7519(3) 0.1354(15) Uani 1 1 d .
F5 F 0.7232(3) 0.7819(3) 0.1063(3) 0.1448(19) Uani 1 1 d .
F6 F 0.7599(3) 0.9057(4) 0.1157(4) 0.167(2) Uani 1 1 d .
F7 F 0.6880(5) 0.8699(4) 0.1996(3) 0.175(3) Uani 1 1 d .
F8 F 0.5938(2) 0.8290(2) 0.0670(3) 0.1173(14) Uani 1 1 d .
F9 F 0.7196(3) 0.6339(3) 0.9333(3) 0.1463(18) Uani 1 1 d .
F10 F 0.6570(4) 0.5204(3) 0.8251(4) 0.158(2) Uani 1 1 d .
F11 F 0.6295(4) 0.6379(4) 0.8264(4) 0.171(2) Uani 1 1 d .
F12 F 0.5462(3) 0.5727(3) 0.8848(3) 0.1324(16) Uani 1 1 d .
C52 C 0.6088(3) 0.8522(3) 0.5287(3) 0.0570(10) Uani 1 1 d .
C53 C 0.5790(6) 0.7801(4) 0.5511(4) 0.104(2) Uani 1 1 d .
C54 C 0.5594(4) 0.6450(3) 0.3311(4) 0.0734(14) Uani 1 1 d .
C55 C 0.6334(5) 0.6003(5) 0.3439(7) 0.136(3) Uani 1 1 d .
C56 C 0.8392(4) 0.0541(3) 0.3742(4) 0.0689(14) Uani 1 1 d .
C57 C 0.8197(6) 0.0826(4) 0.3102(5) 0.104(2) Uani 1 1 d .
N25 N 0.6302(3) 0.9070(3) 0.5111(2) 0.0647(10) Uani 1 1 d .
N26 N 0.5048(3) 0.6787(3) 0.3238(3) 0.0726(11) Uani 1 1 d .
N27 N 0.8551(4) 0.0301(3) 0.4245(4) 0.0948(17) Uani 1 1 d .
O1W O 0.5716(9) 0.0112(8) 0.1346(6) 0.256(5) Uani 1 1 d .
O1A O 0.9164(9) 1.0753(6) 0.1339(6) 0.127(4) Uani 0.50 1 d PD
C1A C 1.0000 1.0000 0.0000 0.116(4) Uani 1 2 d SD
C2A C 0.9627(9) 1.0277(8) 0.0570(8) 0.094(4) Uani 0.50 1 d PD
C3A C 0.8832(9) 1.1614(10) 0.1691(7) 0.094(4) Uani 0.50 1 d PD
C4A C 0.8661(10) 1.2260(10) 0.1942(7) 0.091(4) Uani 0.50 1 d PD
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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_3
N10 Fe1 N2 93.46(11) .
N10 Fe1 N18 89.97(10) .
N2 Fe1 N18 93.65(10) .
N10 Fe1 N17 89.90(11) .
N2 Fe1 N17 173.88(10) .
N18 Fe1 N17 81.23(10) .
N10 Fe1 N1 172.48(10) .
N2 Fe1 N1 80.77(10) .
N18 Fe1 N1 95.18(10) .
N17 Fe1 N1 96.28(10) .
N10 Fe1 N9 80.87(11) .
N2 Fe1 N9 91.17(10) .
N18 Fe1 N9 169.89(11) .
N17 Fe1 N9 94.41(10) .
N1 Fe1 N9 94.35(10) .
N15 Fe2 N7 93.95(10) .
N15 Fe2 N23 89.96(10) .
N7 Fe2 N23 93.85(10) .
N15 Fe2 N8 173.28(10) .
N7 Fe2 N8 80.83(10) .
N23 Fe2 N8 94.58(10) .
N15 Fe2 N16 80.84(10) .
N7 Fe2 N16 91.82(10) .
N23 Fe2 N16 169.51(10) .
N8 Fe2 N16 95.03(10) .
N15 Fe2 N24 89.27(10) .
N7 Fe2 N24 173.91(10) .
N23 Fe2 N24 80.97(10) .
N8 Fe2 N24 96.31(10) .
N16 Fe2 N24 93.80(10) .
C1 N1 C5 117.1(3) .
C1 N1 Fe1 127.1(2) .
C5 N1 Fe1 115.7(2) .
N3 N2 C6 110.9(2) .
N3 N2 Fe1 133.2(2) .
C6 N2 Fe1 116.0(2) .
N2 N3 N4 105.3(3) .
C7 N4 N3 112.3(2) .
C7 N4 C8 128.8(3) .
N3 N4 C8 118.9(3) .
N6 N5 C11 112.1(2) .
N6 N5 C10 119.5(2) .
C11 N5 C10 128.4(3) .
N7 N6 N5 105.8(2) .
N6 N7 C12 110.4(2) .
N6 N7 Fe2 133.8(2) .
C12 N7 Fe2 115.86(19) .
C17 N8 C13 117.8(3) .
C17 N8 Fe2 126.6(2) .
C13 N8 Fe2 115.59(19) .
C18 N9 C22 117.3(3) .
C18 N9 Fe1 127.8(2) .
C22 N9 Fe1 114.9(2) .
N11 N10 C23 110.6(3) .
N11 N10 Fe1 133.0(2) .
C23 N10 Fe1 116.4(2) .
N10 N11 N12 105.5(2) .
N11 N12 C24 111.9(3) .
N11 N12 C25 118.6(3) .
C24 N12 C25 129.4(3) .
N14 N13 C28 112.4(2) .
N14 N13 C27 118.4(3) .
C28 N13 C27 129.1(3) .
N15 N14 N13 105.1(2) .
N14 N15 C29 111.2(2) .
N14 N15 Fe2 132.6(2) .
C29 N15 Fe2 116.22(19) .
C34 N16 C30 117.3(3) .
C34 N16 Fe2 127.4(2) .
C30 N16 Fe2 115.26(19) .
C35 N17 C39 117.2(3) .
C35 N17 Fe1 127.5(2) .
C39 N17 Fe1 115.22(19) .
N19 N18 C40 110.5(2) .
N19 N18 Fe1 134.33(19) .
C40 N18 Fe1 114.24(19) .
N18 N19 N20 105.4(2) .
N19 N20 C41 112.5(2) .
N19 N20 C42 120.3(2) .
C41 N20 C42 127.3(3) .
C45 N21 N22 112.0(2) .
C45 N21 C44 128.7(2) .
N22 N21 C44 119.3(2) .
N23 N22 N21 105.0(2) .
N22 N23 C46 110.9(2) .
N22 N23 Fe2 133.03(19) .
C46 N23 Fe2 114.91(19) .
C51 N24 C47 117.8(3) .
C51 N24 Fe2 127.2(2) .
C47 N24 Fe2 114.7(2) .
N1 C1 C2 122.9(3) .
N1 C1 H1A 118.6 .
C2 C1 H1A 118.6 .
C3 C2 C1 119.1(3) .
C3 C2 H2A 120.5 .
C1 C2 H2A 120.5 .
C4 C3 C2 119.0(3) .
C4 C3 H3A 120.5 .
C2 C3 H3A 120.5 .
C5 C4 C3 119.2(3) .
C5 C4 H4A 120.4 .
C3 C4 H4A 120.4 .
N1 C5 C4 122.8(3) .
N1 C5 C6 111.6(3) .
C4 C5 C6 125.6(3) .
N2 C6 C7 107.1(3) .
N2 C6 C5 115.8(3) .
C7 C6 C5 137.0(3) .
N4 C7 C6 104.5(3) .
N4 C7 H7A 127.8 .
C6 C7 H7A 127.8 .
N4 C8 C9 110.7(2) .
N4 C8 H8A 109.5 .
C9 C8 H8A 109.5 .
N4 C8 H8B 109.5 .
C9 C8 H8B 109.5 .
H8A C8 H8B 108.1 .
C8 C9 C10 110.5(2) .
C8 C9 H9A 109.6 .
C10 C9 H9A 109.6 .
C8 C9 H9B 109.6 .
C10 C9 H9B 109.6 .
H9A C9 H9B 108.1 .
N5 C10 C9 110.4(2) .
N5 C10 H10A 109.6 .
C9 C10 H10A 109.6 .
N5 C10 H10B 109.6 .
C9 C10 H10B 109.6 .
H10A C10 H10B 108.1 .
N5 C11 C12 104.5(3) .
N5 C11 H11A 127.8 .
C12 C11 H11A 127.8 .
N7 C12 C11 107.2(3) .
N7 C12 C13 115.4(3) .
C11 C12 C13 137.4(3) .
N8 C13 C14 122.3(3) .
N8 C13 C12 112.3(3) .
C14 C13 C12 125.4(3) .
C15 C14 C13 118.8(3) .
C15 C14 H14A 120.6 .
C13 C14 H14A 120.6 .
C16 C15 C14 119.2(3) .
C16 C15 H15A 120.4 .
C14 C15 H15A 120.4 .
C15 C16 C17 119.3(3) .
C15 C16 H16A 120.4 .
C17 C16 H16A 120.4 .
N8 C17 C16 122.6(3) .
N8 C17 H17A 118.7 .
C16 C17 H17A 118.7 .
N9 C18 C19 122.7(3) .
N9 C18 H18A 118.6 .
C19 C18 H18A 118.6 .
C20 C19 C18 119.6(3) .
C20 C19 H19A 120.2 .
C18 C19 H19A 120.2 .
C19 C20 C21 119.0(3) .
C19 C20 H20A 120.5 .
C21 C20 H20A 120.5 .
C20 C21 C22 118.5(3) .
C20 C21 H21A 120.8 .
C22 C21 H21A 120.8 .
N9 C22 C21 122.9(3) .
N9 C22 C23 112.6(3) .
C21 C22 C23 124.5(3) .
N10 C23 C24 107.4(3) .
N10 C23 C22 115.1(3) .
C24 C23 C22 137.4(3) .
N12 C24 C23 104.6(3) .
N12 C24 H24A 127.7 .
C23 C24 H24A 127.7 .
N12 C25 C26 110.3(3) .
N12 C25 H25A 109.6 .
C26 C25 H25A 109.6 .
N12 C25 H25B 109.6 .
C26 C25 H25B 109.6 .
H25A C25 H25B 108.1 .
C27 C26 C25 110.3(3) .
C27 C26 H26A 109.6 .
C25 C26 H26A 109.6 .
C27 C26 H26B 109.6 .
C25 C26 H26B 109.6 .
H26A C26 H26B 108.1 .
N13 C27 C26 110.0(2) .
N13 C27 H27A 109.7 .
C26 C27 H27A 109.7 .
N13 C27 H27B 109.7 .
C26 C27 H27B 109.7 .
H27A C27 H27B 108.2 .
N13 C28 C29 104.6(3) .
N13 C28 H28A 127.7 .
C29 C28 H28A 127.7 .
N15 C29 C28 106.7(3) .
N15 C29 C30 115.3(3) .
C28 C29 C30 137.9(3) .
N16 C30 C31 122.5(3) .
N16 C30 C29 112.2(3) .
C31 C30 C29 125.2(3) .
C30 C31 C32 119.1(3) .
C30 C31 H31A 120.5 .
C32 C31 H31A 120.5 .
C31 C32 C33 119.0(3) .
C31 C32 H32A 120.5 .
C33 C32 H32A 120.5 .
C34 C33 C32 118.8(3) .
C34 C33 H33A 120.6 .
C32 C33 H33A 120.6 .
N16 C34 C33 123.2(3) .
N16 C34 H34A 118.4 .
C33 C34 H34A 118.4 .
N17 C35 C36 122.5(3) .
N17 C35 H35A 118.7 .
C36 C35 H35A 118.7 .
C35 C36 C37 119.6(3) .
C35 C36 H36A 120.2 .
C37 C36 H36A 120.2 .
C38 C37 C36 119.1(3) .
C38 C37 H37A 120.4 .
C36 C37 H37A 120.4 .
C37 C38 C39 118.4(3) .
C37 C38 H38A 120.8 .
C39 C38 H38A 120.8 .
N17 C39 C38 123.1(3) .
N17 C39 C40 112.1(3) .
C38 C39 C40 124.8(3) .
N18 C40 C41 107.7(2) .
N18 C40 C39 116.4(3) .
C41 C40 C39 135.9(3) .
N20 C41 C40 103.9(3) .
N20 C41 H41A 128.0 .
C40 C41 H41A 128.0 .
N20 C42 C43 111.8(2) .
N20 C42 H42A 109.3 .
C43 C42 H42A 109.3 .
N20 C42 H42B 109.3 .
C43 C42 H42B 109.3 .
H42A C42 H42B 107.9 .
C44 C43 C42 109.2(2) .
C44 C43 H43A 109.8 .
C42 C43 H43A 109.8 .
C44 C43 H43B 109.8 .
C42 C43 H43B 109.8 .
H43A C43 H43B 108.3 .
N21 C44 C43 111.6(2) .
N21 C44 H44A 109.3 .
C43 C44 H44A 109.3 .
N21 C44 H44B 109.3 .
C43 C44 H44B 109.3 .
H44A C44 H44B 108.0 .
N21 C45 C46 105.0(3) .
N21 C45 H45A 127.5 .
C46 C45 H45A 127.5 .
N23 C46 C45 107.1(3) .
N23 C46 C47 115.8(3) .
C45 C46 C47 137.0(3) .
N24 C47 C48 122.2(3) .
N24 C47 C46 112.8(3) .
C48 C47 C46 125.0(3) .
C49 C48 C47 118.7(3) .
C49 C48 H48A 120.6 .
C47 C48 H48A 120.6 .
C48 C49 C50 119.6(3) .
C48 C49 H49A 120.2 .
C50 C49 H49A 120.2 .
C49 C50 C51 118.7(3) .
C49 C50 H50A 120.7 .
C51 C50 H50A 120.7 .
N24 C51 C50 122.9(3) .
N24 C51 H51A 118.5 .
C50 C51 H51A 118.5 .
F7 B2 F8 118.0(5) .
F7 B2 F5 105.9(5) .
F8 B2 F5 115.5(5) .
F7 B2 F6 105.5(5) .
F8 B2 F6 109.4(4) .
F5 B2 F6 100.8(5) .
F12 B3 F9 117.6(6) .
F12 B3 F10 116.7(6) .
F9 B3 F10 106.2(5) .
F12 B3 F11 103.7(5) .
F9 B3 F11 102.0(6) .
F10 B3 F11 109.4(6) .
F3 B1 F1 111.4(4) .
F3 B1 F2 109.2(4) .
F1 B1 F2 109.9(4) .
F3 B1 F4 107.3(5) .
F1 B1 F4 111.3(5) .
F2 B1 F4 107.6(4) .
N25 C52 C53 179.0(5) .
N26 C54 C55 178.1(8) .
N27 C56 C57 178.8(6) .
C3A O1A C2A 138.7(8) .
C2A C1A C2A 179.995(5) 2_775
C1A C2A O1A 173.9(10) .
C4A C3A O1A 175.4(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N10 1.930(3) .
Fe1 N2 1.937(2) .
Fe1 N18 1.945(2) .
Fe1 N17 1.995(2) .
Fe1 N1 1.999(3) .
Fe1 N9 2.012(3) .
Fe2 N15 1.925(2) .
Fe2 N7 1.931(2) .
Fe2 N23 1.942(2) .
Fe2 N8 1.997(2) .
Fe2 N16 2.003(2) .
Fe2 N24 2.009(2) .
N1 C1 1.345(4) .
N1 C5 1.367(4) .
N2 N3 1.312(4) .
N2 C6 1.354(4) .
N3 N4 1.343(4) .
N4 C7 1.341(4) .
N4 C8 1.462(4) .
N5 N6 1.334(4) .
N5 C11 1.350(4) .
N5 C10 1.470(4) .
N6 N7 1.313(3) .
N7 C12 1.362(4) .
N8 C17 1.344(4) .
N8 C13 1.357(4) .
N9 C18 1.337(4) .
N9 C22 1.357(4) .
N10 N11 1.313(4) .
N10 C23 1.355(4) .
N11 N12 1.334(4) .
N12 C24 1.351(4) .
N12 C25 1.465(4) .
N13 N14 1.338(4) .
N13 C28 1.348(4) .
N13 C27 1.476(4) .
N14 N15 1.312(3) .
N15 C29 1.361(4) .
N16 C34 1.341(4) .
N16 C30 1.362(4) .
N17 C35 1.348(4) .
N17 C39 1.357(4) .
N18 N19 1.320(3) .
N18 C40 1.359(4) .
N19 N20 1.346(3) .
N20 C41 1.352(4) .
N20 C42 1.466(4) .
N21 C45 1.342(4) .
N21 N22 1.352(3) .
N21 C44 1.467(4) .
N22 N23 1.313(3) .
N23 C46 1.363(4) .
N24 C51 1.336(4) .
N24 C47 1.357(4) .
C1 C2 1.385(5) .
C1 H1A 0.9500 .
C2 C3 1.382(5) .
C2 H2A 0.9500 .
C3 C4 1.382(5) .
C3 H3A 0.9500 .
C4 C5 1.373(5) .
C4 H4A 0.9500 .
C5 C6 1.456(4) .
C6 C7 1.377(4) .
C7 H7A 0.9500 .
C8 C9 1.511(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.526(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.371(4) .
C11 H11A 0.9500 .
C12 C13 1.449(4) .
C13 C14 1.391(4) .
C14 C15 1.380(5) .
C14 H14A 0.9500 .
C15 C16 1.376(5) .
C15 H15A 0.9500 .
C16 C17 1.384(4) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.384(5) .
C18 H18A 0.9500 .
C19 C20 1.371(6) .
C19 H19A 0.9500 .
C20 C21 1.379(5) .
C20 H20A 0.9500 .
C21 C22 1.389(5) .
C21 H21A 0.9500 .
C22 C23 1.461(4) .
C23 C24 1.360(5) .
C24 H24A 0.9500 .
C25 C26 1.519(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.508(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.372(4) .
C28 H28A 0.9500 .
C29 C30 1.449(4) .
C30 C31 1.381(4) .
C31 C32 1.383(5) .
C31 H31A 0.9500 .
C32 C33 1.383(5) .
C32 H32A 0.9500 .
C33 C34 1.382(4) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.374(5) .
C35 H35A 0.9500 .
C36 C37 1.380(5) .
C36 H36A 0.9500 .
C37 C38 1.378(5) .
C37 H37A 0.9500 .
C38 C39 1.385(4) .
C38 H38A 0.9500 .
C39 C40 1.450(4) .
C40 C41 1.384(4) .
C41 H41A 0.9500 .
C42 C43 1.525(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.517(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.367(4) .
C45 H45A 0.9500 .
C46 C47 1.447(4) .
C47 C48 1.386(4) .
C48 C49 1.373(5) .
C48 H48A 0.9500 .
C49 C50 1.380(5) .
C49 H49A 0.9500 .
C50 C51 1.381(5) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
B2 F7 1.308(7) .
B2 F8 1.321(5) .
B2 F5 1.333(6) .
B2 F6 1.386(7) .
B3 F12 1.299(6) .
B3 F9 1.327(7) .
B3 F10 1.334(7) .
B3 F11 1.383(8) .
B1 F3 1.349(5) .
B1 F1 1.349(6) .
B1 F2 1.374(6) .
B1 F4 1.377(7) .
C52 N25 1.122(6) .
C52 C53 1.470(8) .
C54 N26 1.087(6) .
C54 C55 1.469(7) .
C56 N27 1.128(8) .
C56 C57 1.410(10) .
O1A C3A 1.667(16) .
O1A C2A 1.690(16) .
C1A C2A 1.245(15) .
C1A C2A 1.245(15) 2_775
C3A C4A 1.191(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 392 113 ' '
2 0.500 0.500 1.000 194 46 ' '
