#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:48:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178964 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119351.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_4119351
loop_
_publ_author_name
'Imogen A. Riddell'
'Yana R. Hristova'
'Jack K. Clegg'
'Christopher S. Wood'
'Boris Breiner'
'Jonathan R. Nitschke'
_publ_section_title
;
 Five Discrete Multinuclear Metal-Organic Assemblies from One Ligand:
 Deciphering the Effects of Different Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2723
_journal_page_last               2733
_journal_paper_doi               10.1021/ja311285b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C144 H108 Fe4 N24, 4(B F4), 4(C2 S2 N O4 F6), 10(C2 H3 N), 10(C6 H14 O)
;
_chemical_formula_sum            'C232 H278 B4 F40 Fe4 N42 O26 S8'
_chemical_formula_weight         5354.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.065(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8643(6)
_cell_length_b                   37.9527(14)
_cell_length_c                   22.2933(4)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      44.6092
_cell_measurement_theta_min      3.2958
_cell_volume                     22672.5(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16330
_diffrn_reflns_theta_full        44.66
_diffrn_reflns_theta_max         44.66
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             10496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1070
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3060
_refine_ls_wR_factor_ref         0.3233
_reflns_number_gt                6221
_reflns_number_total             8883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_02.cif
_cod_data_source_block           FeBF4
_cod_database_code               4119351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.7270(5) 0.5326(2) 0.7571(6) 0.220(4) Uani 1 1 d G
H1 H 0.7380 0.5558 0.7674 0.263 Uiso 1 1 calc R
C2 C 0.7585(4) 0.5097(3) 0.7291(6) 0.220(4) Uani 1 1 d G
H2 H 0.7909 0.5172 0.7202 0.263 Uiso 1 1 calc R
C3 C 0.7425(5) 0.4758(3) 0.7140(6) 0.220(4) Uani 1 1 d G
H3 H 0.7640 0.4602 0.6949 0.263 Uiso 1 1 calc R
C4 C 0.6951(5) 0.4648(2) 0.7269(6) 0.220(4) Uani 1 1 d G
C5 C 0.6636(4) 0.4877(3) 0.7549(6) 0.220(4) Uani 1 1 d G
H5 H 0.6312 0.4802 0.7638 0.263 Uiso 1 1 calc R
C6 C 0.6796(5) 0.5216(3) 0.7700(6) 0.220(4) Uani 1 1 d G
H6 H 0.6582 0.5372 0.7892 0.263 Uiso 1 1 calc R
C7 C 0.6623(3) 0.4230(3) 0.6590(5) 0.079(3) Uani 1 1 d .
H7 H 0.6627 0.4405 0.6286 0.095 Uiso 1 1 calc R
C8 C 0.6454(3) 0.3900(3) 0.6445(4) 0.069(2) Uani 1 1 d .
C9 C 0.6352(3) 0.3319(2) 0.6851(4) 0.071(3) Uani 1 1 d .
H9 H 0.6362 0.3163 0.7185 0.085 Uiso 1 1 calc R
C10 C 0.6231(3) 0.3201(3) 0.6279(4) 0.073(3) Uani 1 1 d .
C11 C 0.6215(3) 0.3410(3) 0.5783(4) 0.079(3) Uani 1 1 d .
H11 H 0.6137 0.3317 0.5392 0.095 Uiso 1 1 calc R
C12 C 0.6318(4) 0.3768(3) 0.5875(4) 0.082(3) Uani 1 1 d .
H12 H 0.6294 0.3924 0.5541 0.099 Uiso 1 1 calc R
C13 C 0.6149(3) 0.2815(3) 0.6181(3) 0.071(3) Uani 1 1 d .
C14 C 0.5723(3) 0.2696(3) 0.5885(3) 0.068(2) Uani 1 1 d .
H14 H 0.5468 0.2861 0.5770 0.082 Uiso 1 1 calc R
C15 C 0.5999(4) 0.2125(3) 0.5902(3) 0.067(2) Uani 1 1 d .
C16 C 0.6434(4) 0.2197(3) 0.6255(5) 0.088(3) Uani 1 1 d .
H16 H 0.6665 0.2019 0.6386 0.106 Uiso 1 1 calc R
C17 C 0.6507(4) 0.2541(4) 0.6398(4) 0.111(4) Uani 1 1 d .
H17 H 0.6795 0.2608 0.6644 0.133 Uiso 1 1 calc R
C18 C 0.5900(4) 0.1764(3) 0.5692(4) 0.076(3) Uani 1 1 d .
H18 H 0.6134 0.1579 0.5769 0.091 Uiso 1 1 calc R
C19 C 0.5361(3) 0.13630(18) 0.5171(4) 0.093(3) Uani 1 1 d G
C20 C 0.5520(3) 0.1260(2) 0.4617(4) 0.110(4) Uani 1 1 d G
H20 H 0.5727 0.1412 0.4405 0.132 Uiso 1 1 calc R
C21 C 0.5375(4) 0.0936(3) 0.4374(3) 0.136(5) Uani 1 1 d G
H21 H 0.5483 0.0866 0.3995 0.163 Uiso 1 1 calc R
C22 C 0.5072(4) 0.0714(2) 0.4684(5) 0.145(5) Uani 1 1 d G
H22 H 0.4973 0.0492 0.4518 0.174 Uiso 1 1 calc R
C23 C 0.4913(3) 0.0817(2) 0.5238(5) 0.137(5) Uani 1 1 d G
H23 H 0.4706 0.0665 0.5451 0.165 Uiso 1 1 calc R
C24 C 0.5058(3) 0.1141(3) 0.5482(3) 0.125(4) Uani 1 1 d G
H24 H 0.4950 0.1211 0.5860 0.150 Uiso 1 1 calc R
C25 C 0.8450(3) 0.4115(2) 0.6448(4) 0.142(2) Uani 1 1 d G
H25 H 0.8689 0.4215 0.6203 0.170 Uiso 1 1 calc R
C26 C 0.8052(3) 0.3922(2) 0.6188(3) 0.142(2) Uani 1 1 d G
H26 H 0.8019 0.3888 0.5765 0.170 Uiso 1 1 calc R
C27 C 0.7703(3) 0.3776(2) 0.6548(4) 0.142(2) Uani 1 1 d G
H27 H 0.7431 0.3644 0.6370 0.170 Uiso 1 1 calc R
C28 C 0.7752(3) 0.3825(2) 0.7167(4) 0.142(2) Uani 1 1 d G
C29 C 0.8150(3) 0.4019(2) 0.7427(3) 0.142(2) Uani 1 1 d G
H29 H 0.8183 0.4053 0.7850 0.170 Uiso 1 1 calc R
C30 C 0.8499(3) 0.4164(2) 0.7068(4) 0.142(2) Uani 1 1 d G
H30 H 0.8771 0.4297 0.7245 0.170 Uiso 1 1 calc R
C31 C 0.7442(4) 0.3367(3) 0.7711(4) 0.083(3) Uani 1 1 d .
H31 H 0.7726 0.3230 0.7633 0.100 Uiso 1 1 calc R
C32 C 0.7022(4) 0.3238(3) 0.8067(4) 0.086(3) Uani 1 1 d .
C33 C 0.6325(3) 0.3382(3) 0.8545(4) 0.074(3) Uani 1 1 d .
H33 H 0.6085 0.3553 0.8637 0.089 Uiso 1 1 calc R
C34 C 0.6303(4) 0.3047(3) 0.8810(4) 0.080(3) Uani 1 1 d .
C35 C 0.6654(5) 0.2805(3) 0.8680(5) 0.102(3) Uani 1 1 d .
H35 H 0.6643 0.2575 0.8848 0.122 Uiso 1 1 calc R
C36 C 0.7037(4) 0.2891(3) 0.8296(4) 0.091(3) Uani 1 1 d .
H36 H 0.7286 0.2726 0.8201 0.109 Uiso 1 1 calc R
C37 C 0.5937(3) 0.2980(3) 0.9248(4) 0.064(2) Uani 1 1 d .
C38 C 0.5673(4) 0.2678(3) 0.9209(4) 0.076(3) Uani 1 1 d .
H38 H 0.5708 0.2535 0.8865 0.091 Uiso 1 1 calc R
C39 C 0.5314(4) 0.2788(4) 1.0108(4) 0.096(3) Uani 1 1 d .
C40 C 0.5565(4) 0.3097(3) 1.0149(5) 0.102(3) Uani 1 1 d .
H40 H 0.5518 0.3248 1.0480 0.123 Uiso 1 1 calc R
C41 C 0.5880(4) 0.3196(3) 0.9737(5) 0.097(3) Uani 1 1 d .
H41 H 0.6060 0.3412 0.9781 0.117 Uiso 1 1 calc R
C42 C 0.4980(4) 0.2614(4) 1.0535(4) 0.089(3) Uani 1 1 d .
H42 H 0.4907 0.2728 1.0897 0.107 Uiso 1 1 calc R
C43 C 0.4488(4) 0.2146(3) 1.0843(4) 0.083(3) Uani 1 1 d .
C44 C 0.3975(4) 0.2123(3) 1.0701(4) 0.081(3) Uani 1 1 d .
H44 H 0.3834 0.2221 1.0335 0.097 Uiso 1 1 calc R
C45 C 0.3684(4) 0.1965(3) 1.1069(4) 0.109(4) Uani 1 1 d .
H45 H 0.3337 0.1944 1.0964 0.131 Uiso 1 1 calc R
C46 C 0.3893(4) 0.1824(3) 1.1632(5) 0.113(4) Uani 1 1 d .
H46 H 0.3687 0.1710 1.1901 0.136 Uiso 1 1 calc R
C47 C 0.4399(5) 0.1860(3) 1.1771(4) 0.110(4) Uani 1 1 d .
H47 H 0.4544 0.1765 1.2137 0.132 Uiso 1 1 calc R
C48 C 0.4712(4) 0.2043(3) 1.1367(4) 0.096(3) Uani 1 1 d .
H48 H 0.5056 0.2086 1.1469 0.116 Uiso 1 1 calc R
C49 C 0.8416(6) 0.4211(6) 0.9236(7) 0.135(6) Uani 1 1 d .
H49 H 0.8762 0.4217 0.9357 0.162 Uiso 1 1 calc R
C50 C 0.8147(6) 0.3920(6) 0.9273(5) 0.147(6) Uani 1 1 d .
H50 H 0.8285 0.3730 0.9507 0.176 Uiso 1 1 calc R
C51 C 0.7651(4) 0.3875(4) 0.8977(5) 0.113(4) Uani 1 1 d .
H51 H 0.7480 0.3656 0.8966 0.136 Uiso 1 1 calc R
C52 C 0.7454(4) 0.4168(3) 0.8721(4) 0.087(3) Uani 1 1 d .
C53 C 0.7725(5) 0.4474(4) 0.8769(6) 0.126(4) Uani 1 1 d .
H53 H 0.7589 0.4690 0.8616 0.151 Uiso 1 1 calc R
C54 C 0.8197(6) 0.4461(5) 0.9043(7) 0.140(5) Uani 1 1 d .
H54 H 0.8370 0.4679 0.9082 0.168 Uiso 1 1 calc R
C55 C 0.6605(5) 0.4314(3) 0.8685(5) 0.105(3) Uani 1 1 d .
H55 H 0.6667 0.4433 0.9057 0.126 Uiso 1 1 calc R
C56 C 0.6115(4) 0.4300(3) 0.8389(6) 0.099(3) Uani 1 1 d .
C57 C 0.5651(4) 0.4096(2) 0.7548(4) 0.078(3) Uani 1 1 d .
H57 H 0.5620 0.3975 0.7174 0.094 Uiso 1 1 calc R
C58 C 0.5242(4) 0.4271(3) 0.7764(6) 0.101(3) Uani 1 1 d .
C59 C 0.5252(5) 0.4440(3) 0.8266(5) 0.123(5) Uani 1 1 d .
H59 H 0.4954 0.4528 0.8418 0.147 Uiso 1 1 calc R
C60 C 0.5696(5) 0.4487(3) 0.8563(5) 0.110(4) Uani 1 1 d .
H60 H 0.5730 0.4646 0.8892 0.132 Uiso 1 1 calc R
C61 C 0.4850(4) 0.1850(3) 0.7219(4) 0.094(3) Uani 1 1 d .
C62 C 0.5056(3) 0.1974(3) 0.6687(4) 0.079(3) Uani 1 1 d .
H62 H 0.5386 0.2066 0.6719 0.095 Uiso 1 1 calc R
C63 C 0.4342(4) 0.1806(3) 0.6089(4) 0.085(3) Uani 1 1 d .
C64 C 0.4121(4) 0.1680(3) 0.6616(4) 0.122(5) Uani 1 1 d .
H64 H 0.3806 0.1565 0.6578 0.146 Uiso 1 1 calc R
C65 C 0.4353(5) 0.1723(3) 0.7154(4) 0.105(3) Uani 1 1 d .
H65 H 0.4184 0.1668 0.7503 0.126 Uiso 1 1 calc R
C66 C 0.4150(4) 0.1810(3) 0.5495(5) 0.110(4) Uani 1 1 d .
H66 H 0.3809 0.1752 0.5407 0.132 Uiso 1 1 calc R
C67 C 0.4211(4) 0.1858(4) 0.4470(5) 0.130(2) Uani 1 1 d .
C68 C 0.4299(4) 0.1572(4) 0.4135(4) 0.130(2) Uani 1 1 d .
H68 H 0.4497 0.1382 0.4293 0.156 Uiso 1 1 calc R
C69 C 0.4074(4) 0.1567(4) 0.3513(5) 0.130(2) Uani 1 1 d .
H69 H 0.4107 0.1362 0.3275 0.156 Uiso 1 1 calc R
C70 C 0.3829(4) 0.1841(4) 0.3280(5) 0.130(2) Uani 1 1 d .
H70 H 0.3701 0.1834 0.2872 0.156 Uiso 1 1 calc R
C71 C 0.3760(4) 0.2125(4) 0.3607(4) 0.130(2) Uani 1 1 d .
H71 H 0.3596 0.2327 0.3440 0.156 Uiso 1 1 calc R
C72 C 0.3941(4) 0.2113(4) 0.4212(5) 0.130(2) Uani 1 1 d .
H72 H 0.3861 0.2306 0.4458 0.156 Uiso 1 1 calc R
B1 B 0.4720(3) 0.2837(3) 0.7448(4) 0.181(16) Uiso 0.50 1 d PD
N1 N 0.6781(3) 0.43093(19) 0.7141(4) 0.082(2) Uani 1 1 d .
N2 N 0.6460(2) 0.3681(2) 0.6925(3) 0.079(2) Uani 1 1 d .
N3 N 0.5648(3) 0.2350(3) 0.5747(3) 0.0666(19) Uani 1 1 d .
N4 N 0.5484(3) 0.1713(2) 0.5402(3) 0.077(2) Uani 1 1 d .
N5 N 0.7369(2) 0.3676(2) 0.7532(3) 0.0699(19) Uani 1 1 d .
N6 N 0.6670(3) 0.34689(19) 0.8170(3) 0.0692(19) Uani 1 1 d .
N7 N 0.5356(3) 0.2560(2) 0.9621(3) 0.078(2) Uani 1 1 d .
N8 N 0.4803(3) 0.2320(3) 1.0406(3) 0.081(2) Uani 1 1 d .
N9 N 0.6963(4) 0.4157(2) 0.8425(3) 0.082(2) Uani 1 1 d .
N10 N 0.6097(3) 0.4101(2) 0.7890(3) 0.081(2) Uani 1 1 d .
N11 N 0.4808(3) 0.1967(2) 0.6145(3) 0.077(2) Uani 1 1 d .
N12 N 0.4408(3) 0.1888(2) 0.5079(3) 0.077(2) Uani 1 1 d .
F1 F 0.4565(5) 0.3179(3) 0.7408(4) 0.160(5) Uiso 0.50 1 d PD
F2 F 0.4317(4) 0.2616(3) 0.7382(5) 0.138(4) Uiso 0.50 1 d PD
F3 F 0.4963(3) 0.2772(2) 0.7999(3) 0.196(3) Uiso 1 1 d D
Fe1 Fe 0.67354(5) 0.39059(4) 0.76916(5) 0.0735(6) Uani 1 1 d .
Fe2 Fe 0.50368(5) 0.21278(4) 0.53735(5) 0.0722(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
N1 C4 C3 121.9(10) . .
N1 C4 C5 118.1(10) . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
N1 C7 C8 121.0(9) . .
N1 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
N2 C8 C7 113.0(9) . .
N2 C8 C12 119.3(9) . .
C7 C8 C12 127.5(9) . .
C10 C9 N2 117.5(8) . .
C10 C9 H9 121.3 . .
N2 C9 H9 121.3 . .
C11 C10 C9 123.9(9) . .
C11 C10 C13 117.3(9) . .
C9 C10 C13 118.6(8) . .
C10 C11 C12 117.0(8) . .
C10 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
C8 C12 C11 121.3(8) . .
C8 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C17 115.6(10) . .
C14 C13 C10 120.5(9) . .
C17 C13 C10 123.8(10) . .
C13 C14 N3 122.6(9) . .
C13 C14 H14 118.7 . .
N3 C14 H14 118.7 . .
N3 C15 C16 125.8(9) . .
N3 C15 C18 114.7(8) . .
C16 C15 C18 119.4(10) . .
C17 C16 C15 115.1(9) . .
C17 C16 H16 122.4 . .
C15 C16 H16 122.4 . .
C16 C17 C13 121.5(10) . .
C16 C17 H17 119.2 . .
C13 C17 H17 119.2 . .
N4 C18 C15 116.0(9) . .
N4 C18 H18 122.0 . .
C15 C18 H18 122.0 . .
C20 C19 C24 120.0 . .
C20 C19 N4 119.7(7) . .
C24 C19 N4 120.1(7) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 H25 120.0 . .
C30 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 N5 118.5(6) . .
C29 C28 N5 121.5(6) . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N5 C31 C32 111.5(9) . .
N5 C31 H31 124.2 . .
C32 C31 H31 124.2 . .
N6 C32 C36 123.9(9) . .
N6 C32 C31 116.7(10) . .
C36 C32 C31 119.3(11) . .
N6 C33 C34 122.8(9) . .
N6 C33 H33 118.6 . .
C34 C33 H33 118.6 . .
C35 C34 C33 118.1(9) . .
C35 C34 C37 122.3(10) . .
C33 C34 C37 119.4(11) . .
C34 C35 C36 120.9(10) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C32 C36 C35 115.3(10) . .
C32 C36 H36 122.3 . .
C35 C36 H36 122.3 . .
C38 C37 C41 117.9(8) . .
C38 C37 C34 118.9(9) . .
C41 C37 C34 122.9(10) . .
C37 C38 N7 125.7(8) . .
C37 C38 H38 117.1 . .
N7 C38 H38 117.1 . .
C40 C39 N7 121.5(10) . .
C40 C39 C42 130.7(11) . .
N7 C39 C42 107.7(11) . .
C41 C40 C39 122.0(10) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C40 C41 C37 118.8(9) . .
C40 C41 H41 120.6 . .
C37 C41 H41 120.6 . .
N8 C42 C39 119.0(10) . .
N8 C42 H42 120.5 . .
C39 C42 H42 120.5 . .
C48 C43 C44 123.9(8) . .
C48 C43 N8 117.5(10) . .
C44 C43 N8 118.5(9) . .
C45 C44 C43 120.4(9) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 120.1(10) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 118.4(9) . .
C47 C46 H46 120.8 . .
C45 C46 H46 120.8 . .
C46 C47 C48 120.8(9) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C43 C48 C47 116.1(10) . .
C43 C48 H48 122.0 . .
C47 C48 H48 122.0 . .
C54 C49 C50 115.5(16) . .
C54 C49 H49 122.2 . .
C50 C49 H49 122.2 . .
C49 C50 C51 123.8(15) . .
C49 C50 H50 118.1 . .
C51 C50 H50 118.1 . .
C52 C51 C50 114.7(13) . .
C52 C51 H51 122.7 . .
C50 C51 H51 122.7 . .
C51 C52 C53 118.5(11) . .
C51 C52 N9 119.7(10) . .
C53 C52 N9 121.7(12) . .
C54 C53 C52 118.3(13) . .
C54 C53 H53 120.8 . .
C52 C53 H53 120.9 . .
C49 C54 C53 127.8(16) . .
C49 C54 H54 116.1 . .
C53 C54 H54 116.1 . .
N9 C55 C56 117.6(10) . .
N9 C55 H55 121.2 . .
C56 C55 H55 121.2 . .
N10 C56 C60 122.1(10) . .
N10 C56 C55 112.3(11) . .
C60 C56 C55 125.5(12) . .
N10 C57 C58 118.5(9) . .
N10 C57 H57 120.7 . .
C58 C57 H57 120.7 . .
C59 C58 C57 124.6(10) . .
C59 C58 C58 124.8(12) . 2_656
C57 C58 C58 110.2(12) . 2_656
C58 C59 C60 117.3(11) . .
C58 C59 H59 121.3 . .
C60 C59 H59 121.3 . .
C59 C60 C56 119.9(10) . .
C59 C60 H60 120.0 . .
C56 C60 H60 120.0 . .
C65 C61 C62 116.5(8) . .
C65 C61 C61 123.5(11) . 2_656
C62 C61 C61 119.9(12) . 2_656
N11 C62 C61 123.2(9) . .
N11 C62 H62 118.4 . .
C61 C62 H62 118.4 . .
C66 C63 N11 110.6(9) . .
C66 C63 C64 129.6(10) . .
N11 C63 C64 119.7(8) . .
C65 C64 C63 120.4(9) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C64 C65 C61 120.9(8) . .
C64 C65 H65 119.5 . .
C61 C65 H65 119.5 . .
N12 C66 C63 122.1(10) . .
N12 C66 H66 119.0 . .
C63 C66 H66 119.0 . .
C72 C67 C68 117.5(12) . .
C72 C67 N12 120.9(13) . .
C68 C67 N12 121.6(13) . .
C67 C68 C69 117.1(14) . .
C67 C68 H68 121.4 . .
C69 C68 H68 121.4 . .
C70 C69 C68 121.5(13) . .
C70 C69 H69 119.3 . .
C68 C69 H69 119.3 . .
C69 C70 C71 120.7(12) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C70 C71 C72 116.9(14) . .
C70 C71 H71 121.5 . .
C72 C71 H71 121.5 . .
C67 C72 C71 126.0(13) . .
C67 C72 H72 117.0 . .
C71 C72 H72 117.0 . .
F1 B1 F2 110.0(6) . .
F1 B1 F3 110.8(6) . .
F2 B1 F3 107.9(6) . .
F1 B1 F3 109.0(6) . 2_656
F2 B1 F3 109.6(6) . 2_656
F3 B1 F3 109.5(6) . 2_656
F1 B1 B1 107.9(5) . 2_656
F2 B1 B1 142.1(5) . 2_656
F3 B1 B1 57.0(5) . 2_656
F3 B1 B1 56.6(5) 2_656 2_656
C7 N1 C4 119.1(9) . .
C7 N1 Fe1 112.1(7) . .
C4 N1 Fe1 128.7(8) . .
C8 N2 C9 120.9(8) . .
C8 N2 Fe1 113.3(7) . .
C9 N2 Fe1 125.1(6) . .
C15 N3 C14 118.7(8) . .
C15 N3 Fe2 113.3(7) . .
C14 N3 Fe2 127.9(6) . .
C18 N4 C19 119.3(8) . .
C18 N4 Fe2 114.0(7) . .
C19 N4 Fe2 126.5(6) . .
C31 N5 C28 116.1(8) . .
C31 N5 Fe1 118.4(7) . .
C28 N5 Fe1 125.2(6) . .
C32 N6 C33 118.8(8) . .
C32 N6 Fe1 111.6(7) . .
C33 N6 Fe1 129.6(7) . .
C38 N7 C39 113.9(8) . .
C38 N7 Fe2 129.9(7) . 2_656
C39 N7 Fe2 116.2(7) . 2_656
C42 N8 C43 118.4(8) . .
C42 N8 Fe2 115.8(7) . 2_656
C43 N8 Fe2 125.8(7) . 2_656
C55 N9 C52 117.9(8) . .
C55 N9 Fe1 113.5(7) . .
C52 N9 Fe1 128.5(7) . .
C56 N10 C57 116.5(9) . .
C56 N10 Fe1 115.0(7) . .
C57 N10 Fe1 128.0(6) . .
C62 N11 C63 118.5(7) . .
C62 N11 Fe2 128.2(7) . .
C63 N11 Fe2 113.2(6) . .
C66 N12 C67 120.5(8) . .
C66 N12 Fe2 111.8(6) . .
C67 N12 Fe2 126.8(7) . .
B1 F3 B1 66.4(7) . 2_656
N10 Fe1 N9 81.5(4) . .
N10 Fe1 N5 175.4(3) . .
N9 Fe1 N5 98.3(4) . .
N10 Fe1 N1 86.6(3) . .
N9 Fe1 N1 96.4(3) . .
N5 Fe1 N1 98.0(3) . .
N10 Fe1 N6 94.7(3) . .
N9 Fe1 N6 89.6(3) . .
N5 Fe1 N6 80.6(4) . .
N1 Fe1 N6 173.9(3) . .
N10 Fe1 N2 94.5(3) . .
N9 Fe1 N2 175.2(4) . .
N5 Fe1 N2 85.9(3) . .
N1 Fe1 N2 80.6(4) . .
N6 Fe1 N2 93.4(3) . .
N7 Fe2 N8 81.1(4) 2_656 2_656
N7 Fe2 N11 93.0(3) 2_656 .
N8 Fe2 N11 173.6(4) 2_656 .
N7 Fe2 N3 94.2(3) 2_656 .
N8 Fe2 N3 89.2(3) 2_656 .
N11 Fe2 N3 93.8(3) . .
N7 Fe2 N4 175.1(3) 2_656 .
N8 Fe2 N4 98.9(4) 2_656 .
N11 Fe2 N4 87.2(3) . .
N3 Fe2 N4 80.9(4) . .
N7 Fe2 N12 86.5(3) 2_656 .
N8 Fe2 N12 96.5(3) 2_656 .
N11 Fe2 N12 80.5(3) . .
N3 Fe2 N12 174.3(3) . .
N4 Fe2 N12 98.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 N1 1.387(10) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.305(11) .
C7 C8 1.366(12) .
C7 H7 0.9500 .
C8 N2 1.355(10) .
C8 C12 1.390(13) .
C9 C10 1.369(11) .
C9 N2 1.411(10) .
C9 H9 0.9500 .
C10 C11 1.359(11) .
C10 C13 1.493(12) .
C11 C12 1.399(13) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.356(11) .
C13 C17 1.473(13) .
C14 N3 1.360(11) .
C14 H14 0.9500 .
C15 N3 1.301(10) .
C15 C16 1.391(13) .
C15 C18 1.465(12) .
C16 C17 1.354(14) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N4 1.266(10) .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C19 N4 1.454(10) .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 N5 1.469(9) .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.250(10) .
C31 C32 1.505(13) .
C31 H31 0.9500 .
C32 N6 1.322(12) .
C32 C36 1.413(13) .
C33 N6 1.333(11) .
C33 C34 1.402(12) .
C33 H33 0.9500 .
C34 C35 1.364(13) .
C34 C37 1.457(13) .
C35 C36 1.422(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.349(12) .
C37 C41 1.382(12) .
C38 N7 1.371(11) .
C38 H38 0.9500 .
C39 C40 1.352(14) .
C39 N7 1.399(12) .
C39 C42 1.505(15) .
C40 C41 1.348(13) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N8 1.238(12) .
C42 H42 0.9500 .
C43 C48 1.333(12) .
C43 C44 1.396(12) .
C43 N8 1.490(12) .
C44 C45 1.315(13) .
C44 H44 0.9500 .
C45 C46 1.440(13) .
C45 H45 0.9500 .
C46 C47 1.380(14) .
C46 H46 0.9500 .
C47 C48 1.452(14) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.183(18) .
C49 C50 1.325(19) .
C49 H49 0.9500 .
C50 C51 1.454(17) .
C50 H50 0.9500 .
C51 C52 1.341(14) .
C51 H51 0.9500 .
C52 C53 1.373(14) .
C52 N9 1.432(12) .
C53 C54 1.368(18) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 N9 1.302(13) .
C55 C56 1.432(14) .
C55 H55 0.9500 .
C56 N10 1.341(12) .
C56 C60 1.408(14) .
C57 N10 1.375(11) .
C57 C58 1.397(13) .
C57 H57 0.9500 .
C58 C59 1.288(13) .
C58 C58 1.69(2) 2_656
C59 C60 1.336(14) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C65 1.418(13) .
C61 C62 1.423(12) .
C61 C61 1.441(18) 2_656
C62 N11 1.339(10) .
C62 H62 0.9500 .
C63 C66 1.386(12) .
C63 N11 1.390(11) .
C63 C64 1.437(13) .
C64 C65 1.322(12) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 N12 1.231(11) .
C66 H66 0.9500 .
C67 C72 1.317(18) .
C67 C68 1.348(17) .
C67 N12 1.427(13) .
C68 C69 1.472(14) .
C68 H68 0.9500 .
C69 C70 1.318(17) .
C69 H69 0.9500 .
C70 C71 1.321(16) .
C70 H70 0.9500 .
C71 C72 1.400(14) .
C71 H71 0.9500 .
C72 H72 0.9500 .
B1 F1 1.364(9) .
B1 F2 1.369(9) .
B1 F3 1.372(9) .
B1 F3 1.379(9) 2_656
B1 B1 1.506(17) 2_656
N1 Fe1 1.971(7) .
N2 Fe1 2.004(7) .
N3 Fe2 1.976(7) .
N4 Fe2 1.978(8) .
N5 Fe1 1.968(7) .
N6 Fe1 1.986(7) .
N7 Fe2 1.950(8) 2_656
N8 Fe2 1.961(8) 2_656
N9 Fe1 1.954(7) .
N10 Fe1 1.948(8) .
N11 Fe2 1.964(7) .
N12 Fe2 1.989(7) .
F3 B1 1.379(9) 2_656
Fe2 N7 1.950(8) 2_656
Fe2 N8 1.961(8) 2_656
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
C6 C1 C2 C3 0.0 . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 N1 -178.3(12) . .
C2 C3 C4 C5 0.0 . .
N1 C4 C5 C6 178.4(11) . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C2 C1 C6 C5 0.0 . .
N1 C7 C8 N2 1.4(12) . .
N1 C7 C8 C12 -173.8(8) . .
N2 C9 C10 C11 0.6(12) . .
N2 C9 C10 C13 175.9(7) . .
C9 C10 C11 C12 -1.4(13) . .
C13 C10 C11 C12 -176.8(8) . .
N2 C8 C12 C11 -3.7(13) . .
C7 C8 C12 C11 171.2(9) . .
C10 C11 C12 C8 3.0(13) . .
C11 C10 C13 C14 -57.5(11) . .
C9 C10 C13 C14 127.0(8) . .
C11 C10 C13 C17 123.4(9) . .
C9 C10 C13 C17 -52.2(12) . .
C17 C13 C14 N3 -5.8(11) . .
C10 C13 C14 N3 175.0(7) . .
N3 C15 C16 C17 -5.8(14) . .
C18 C15 C16 C17 176.4(8) . .
C15 C16 C17 C13 -1.1(14) . .
C14 C13 C17 C16 6.5(13) . .
C10 C13 C17 C16 -174.4(9) . .
N3 C15 C18 N4 -1.9(11) . .
C16 C15 C18 N4 176.2(8) . .
C24 C19 C20 C21 0.0 . .
N4 C19 C20 C21 -175.5(7) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
N4 C19 C24 C23 175.5(7) . .
C30 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C26 C27 C28 N5 178.5(8) . .
C27 C28 C29 C30 0.0 . .
N5 C28 C29 C30 -178.5(8) . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
N5 C31 C32 N6 -4.4(11) . .
N5 C31 C32 C36 178.8(8) . .
N6 C33 C34 C35 0.8(12) . .
N6 C33 C34 C37 175.8(7) . .
C33 C34 C35 C36 1.2(14) . .
C37 C34 C35 C36 -173.6(8) . .
N6 C32 C36 C35 -3.0(13) . .
C31 C32 C36 C35 173.6(8) . .
C34 C35 C36 C32 -0.2(14) . .
C35 C34 C37 C38 -49.9(12) . .
C33 C34 C37 C38 135.4(9) . .
C35 C34 C37 C41 123.9(11) . .
C33 C34 C37 C41 -50.9(12) . .
C41 C37 C38 N7 -1.6(13) . .
C34 C37 C38 N7 172.5(8) . .
N7 C39 C40 C41 -2.1(16) . .
C42 C39 C40 C41 174.7(10) . .
C39 C40 C41 C37 1.8(16) . .
C38 C37 C41 C40 0.0(14) . .
C34 C37 C41 C40 -173.8(10) . .
C40 C39 C42 N8 -177.5(11) . .
N7 C39 C42 N8 -0.4(12) . .
C48 C43 C44 C45 -5.9(16) . .
N8 C43 C44 C45 178.8(9) . .
C43 C44 C45 C46 1.8(16) . .
C44 C45 C46 C47 0.2(17) . .
C45 C46 C47 C48 1.4(18) . .
C44 C43 C48 C47 7.2(15) . .
N8 C43 C48 C47 -177.4(9) . .
C46 C47 C48 C43 -4.9(16) . .
C54 C49 C50 C51 14(2) . .
C49 C50 C51 C52 -8.2(18) . .
C50 C51 C52 C53 -1.0(15) . .
C50 C51 C52 N9 -178.9(8) . .
C51 C52 C53 C54 4.1(17) . .
N9 C52 C53 C54 -178.1(10) . .
C50 C49 C54 C53 -11(3) . .
C52 C53 C54 C49 2(3) . .
N9 C55 C56 N10 4.0(14) . .
N9 C55 C56 C60 -172.1(11) . .
N10 C57 C58 C59 -0.2(16) . .
N10 C57 C58 C58 173.2(7) . 2_656
C57 C58 C59 C60 8.8(19) . .
C58 C58 C59 C60 -163.7(11) 2_656 .
C58 C59 C60 C56 -12.0(19) . .
N10 C56 C60 C59 7.3(18) . .
C55 C56 C60 C59 -177.1(12) . .
C65 C61 C62 N11 -1.6(15) . .
C61 C61 C62 N11 176.9(7) 2_656 .
C66 C63 C64 C65 -174.9(12) . .
N11 C63 C64 C65 1.4(17) . .
C63 C64 C65 C61 -8.5(18) . .
C62 C61 C65 C64 8.6(17) . .
C61 C61 C65 C64 -169.8(10) 2_656 .
N11 C63 C66 N12 12.5(15) . .
C64 C63 C66 N12 -171.0(11) . .
C72 C67 C68 C69 -1.4(17) . .
N12 C67 C68 C69 179.5(9) . .
C67 C68 C69 C70 5.0(17) . .
C68 C69 C70 C71 -2.8(19) . .
C69 C70 C71 C72 -2.6(18) . .
C68 C67 C72 C71 -4(2) . .
N12 C67 C72 C71 174.9(9) . .
C70 C71 C72 C67 6.5(19) . .
C8 C7 N1 C4 179.9(10) . .
C8 C7 N1 Fe1 -0.2(11) . .
C3 C4 N1 C7 -78.9(11) . .
C5 C4 N1 C7 102.8(10) . .
C3 C4 N1 Fe1 101.3(10) . .
C5 C4 N1 Fe1 -77.0(11) . .
C7 C8 N2 C9 -172.7(7) . .
C12 C8 N2 C9 2.8(11) . .
C7 C8 N2 Fe1 -1.8(9) . .
C12 C8 N2 Fe1 173.8(6) . .
C10 C9 N2 C8 -1.3(11) . .
C10 C9 N2 Fe1 -171.1(6) . .
C16 C15 N3 C14 6.8(12) . .
C18 C15 N3 C14 -175.3(7) . .
C16 C15 N3 Fe2 -169.4(7) . .
C18 C15 N3 Fe2 8.6(8) . .
C13 C14 N3 C15 -0.3(11) . .
C13 C14 N3 Fe2 175.1(6) . .
C15 C18 N4 C19 179.1(7) . .
C15 C18 N4 Fe2 -5.8(9) . .
C20 C19 N4 C18 -85.4(8) . .
C24 C19 N4 C18 99.1(8) . .
C20 C19 N4 Fe2 100.1(6) . .
C24 C19 N4 Fe2 -75.3(7) . .
C32 C31 N5 C28 -178.8(7) . .
C32 C31 N5 Fe1 -4.1(10) . .
C27 C28 N5 C31 88.9(8) . .
C29 C28 N5 C31 -92.6(8) . .
C27 C28 N5 Fe1 -85.4(7) . .
C29 C28 N5 Fe1 93.1(7) . .
C36 C32 N6 C33 5.0(13) . .
C31 C32 N6 C33 -171.6(7) . .
C36 C32 N6 Fe1 -173.1(7) . .
C31 C32 N6 Fe1 10.2(9) . .
C34 C33 N6 C32 -3.8(11) . .
C34 C33 N6 Fe1 174.0(6) . .
C37 C38 N7 C39 1.3(12) . .
C37 C38 N7 Fe2 -178.9(6) . 2_656
C40 C39 N7 C38 0.5(12) . .
C42 C39 N7 C38 -176.9(7) . .
C40 C39 N7 Fe2 -179.3(8) . 2_656
C42 C39 N7 Fe2 3.2(9) . 2_656
C39 C42 N8 C43 177.8(8) . .
C39 C42 N8 Fe2 -2.7(12) . 2_656
C48 C43 N8 C42 -67.5(13) . .
C44 C43 N8 C42 108.2(11) . .
C48 C43 N8 Fe2 113.1(8) . 2_656
C44 C43 N8 Fe2 -71.2(11) . 2_656
C56 C55 N9 C52 -179.5(9) . .
C56 C55 N9 Fe1 -3.6(13) . .
C51 C52 N9 C55 108.2(12) . .
C53 C52 N9 C55 -69.6(13) . .
C51 C52 N9 Fe1 -66.9(12) . .
C53 C52 N9 Fe1 115.3(10) . .
C60 C56 N10 C57 1.4(14) . .
C55 C56 N10 C57 -174.8(8) . .
C60 C56 N10 Fe1 173.9(8) . .
C55 C56 N10 Fe1 -2.3(11) . .
C58 C57 N10 C56 -4.8(12) . .
C58 C57 N10 Fe1 -176.2(7) . .
C61 C62 N11 C63 -5.2(13) . .
C61 C62 N11 Fe2 179.8(7) . .
C66 C63 N11 C62 -177.6(8) . .
C64 C63 N11 C62 5.5(13) . .
C66 C63 N11 Fe2 -1.9(10) . .
C64 C63 N11 Fe2 -178.8(8) . .
C63 C66 N12 C67 174.1(11) . .
C63 C66 N12 Fe2 -16.2(14) . .
C72 C67 N12 C66 84.0(16) . .
C68 C67 N12 C66 -97.0(13) . .
C72 C67 N12 Fe2 -84.0(13) . .
C68 C67 N12 Fe2 95.0(13) . .
F1 B1 F3 B1 -98.3(7) . 2_656
F2 B1 F3 B1 141.2(6) . 2_656
F3 B1 F3 B1 22.0(8) 2_656 2_656
C56 N10 Fe1 N9 0.4(7) . .
C57 N10 Fe1 N9 171.9(8) . .
C56 N10 Fe1 N5 89(4) . .
C57 N10 Fe1 N5 -100(4) . .
C56 N10 Fe1 N1 -96.7(7) . .
C57 N10 Fe1 N1 74.8(8) . .
C56 N10 Fe1 N6 89.3(7) . .
C57 N10 Fe1 N6 -99.2(7) . .
C56 N10 Fe1 N2 -176.9(7) . .
C57 N10 Fe1 N2 -5.4(8) . .
C55 N9 Fe1 N10 1.8(7) . .
C52 N9 Fe1 N10 177.1(9) . .
C55 N9 Fe1 N5 -173.6(8) . .
C52 N9 Fe1 N5 1.8(9) . .
C55 N9 Fe1 N1 87.3(8) . .
C52 N9 Fe1 N1 -97.4(9) . .
C55 N9 Fe1 N6 -93.1(8) . .
C52 N9 Fe1 N6 82.2(9) . .
C55 N9 Fe1 N2 36(4) . .
C52 N9 Fe1 N2 -149(4) . .
C31 N5 Fe1 N10 8(4) . .
C28 N5 Fe1 N10 -178(95) . .
C31 N5 Fe1 N9 95.8(7) . .
C28 N5 Fe1 N9 -90.0(7) . .
C31 N5 Fe1 N1 -166.4(7) . .
C28 N5 Fe1 N1 7.7(7) . .
C31 N5 Fe1 N6 7.6(7) . .
C28 N5 Fe1 N6 -178.2(7) . .
C31 N5 Fe1 N2 -86.6(7) . .
C28 N5 Fe1 N2 87.6(7) . .
C7 N1 Fe1 N10 -95.8(6) . .
C4 N1 Fe1 N10 84.1(10) . .
C7 N1 Fe1 N9 -176.8(6) . .
C4 N1 Fe1 N9 3.1(10) . .
C7 N1 Fe1 N5 83.8(6) . .
C4 N1 Fe1 N5 -96.3(10) . .
C7 N1 Fe1 N6 7(3) . .
C4 N1 Fe1 N6 -173(3) . .
C7 N1 Fe1 N2 -0.6(6) . .
C4 N1 Fe1 N2 179.2(10) . .
C32 N6 Fe1 N10 170.7(6) . .
C33 N6 Fe1 N10 -7.2(7) . .
C32 N6 Fe1 N9 -107.9(6) . .
C33 N6 Fe1 N9 74.2(7) . .
C32 N6 Fe1 N5 -9.3(6) . .
C33 N6 Fe1 N5 172.7(7) . .
C32 N6 Fe1 N1 68(3) . .
C33 N6 Fe1 N1 -109(3) . .
C32 N6 Fe1 N2 75.9(6) . .
C33 N6 Fe1 N2 -102.0(7) . .
C8 N2 Fe1 N10 87.1(6) . .
C9 N2 Fe1 N10 -102.4(6) . .
C8 N2 Fe1 N9 53(4) . .
C9 N2 Fe1 N9 -136(4) . .
C8 N2 Fe1 N5 -97.5(6) . .
C9 N2 Fe1 N5 73.0(7) . .
C8 N2 Fe1 N1 1.4(6) . .
C9 N2 Fe1 N1 171.8(7) . .
C8 N2 Fe1 N6 -177.8(6) . .
C9 N2 Fe1 N6 -7.4(7) . .
C62 N11 Fe2 N7 -103.2(8) . 2_656
C63 N11 Fe2 N7 81.6(6) . 2_656
C62 N11 Fe2 N8 -127(3) . 2_656
C63 N11 Fe2 N8 58(3) . 2_656
C62 N11 Fe2 N3 -8.9(8) . .
C63 N11 Fe2 N3 175.9(7) . .
C62 N11 Fe2 N4 71.8(8) . .
C63 N11 Fe2 N4 -103.4(7) . .
C62 N11 Fe2 N12 170.8(8) . .
C63 N11 Fe2 N12 -4.4(6) . .
C15 N3 Fe2 N7 170.8(6) . 2_656
C14 N3 Fe2 N7 -4.9(7) . 2_656
C15 N3 Fe2 N8 -108.2(6) . 2_656
C14 N3 Fe2 N8 76.2(7) . 2_656
C15 N3 Fe2 N11 77.5(6) . .
C14 N3 Fe2 N11 -98.2(6) . .
C15 N3 Fe2 N4 -9.0(5) . .
C14 N3 Fe2 N4 175.3(7) . .
C15 N3 Fe2 N12 74(4) . .
C14 N3 Fe2 N12 -101(4) . .
C18 N4 Fe2 N7 6(4) . 2_656
C19 N4 Fe2 N7 -179(100) . 2_656
C18 N4 Fe2 N8 95.8(6) . 2_656
C19 N4 Fe2 N8 -89.5(7) . 2_656
C18 N4 Fe2 N11 -86.2(6) . .
C19 N4 Fe2 N11 88.5(7) . .
C18 N4 Fe2 N3 8.1(6) . .
C19 N4 Fe2 N3 -177.2(7) . .
C18 N4 Fe2 N12 -166.2(6) . .
C19 N4 Fe2 N12 8.5(7) . .
C66 N12 Fe2 N7 -82.9(8) . 2_656
C67 N12 Fe2 N7 86.0(10) . 2_656
C66 N12 Fe2 N8 -163.5(8) . 2_656
C67 N12 Fe2 N8 5.4(10) . 2_656
C66 N12 Fe2 N11 10.8(8) . .
C67 N12 Fe2 N11 179.7(10) . .
C66 N12 Fe2 N3 14(4) . .
C67 N12 Fe2 N3 -177(56) . .
C66 N12 Fe2 N4 96.5(8) . .
C67 N12 Fe2 N4 -94.6(10) . .
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 -0.009 -0.003 -0.004 12776 4224 ' '
