#------------------------------------------------------------------------------
#$Date: 2018-09-10 13:49:15 +0200 (lun 10 de sep de 2018) $
#$Revision: 210744 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108858.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_7108858
loop_
_publ_author_name
'Ferguson, Alan'
'Squire, Marie A.'
'Siretanu, Diana'
'Mitcov, Dmitri'
'Mathonière, Corine'
'Clérac, Rodolphe'
'Kruger, Paul E.'
_publ_section_title
;
 A face-capped [Fe₄L₄]⁸⁺ spin crossover tetrahedral cage.
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1597
_journal_page_last               1599
_journal_paper_doi               10.1039/c3cc00012e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C184 H162 B8 F32 Fe4 N62 O12'
_chemical_formula_weight         4351.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_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                 123.814(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.2462(8)
_cell_length_b                   15.5937(3)
_cell_length_c                   37.854(3)
_cell_measurement_reflns_used    59205
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      6.52
_cell_volume                     22681(3)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100797
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.424823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             8912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         19209
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.651
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
_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          0.4086
_refine_ls_wR_factor_ref         0.4335
_reflns_number_gt                13408
_reflns_number_total             19209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00012e.txt
_cod_data_source_block           awf-500-sr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108858
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37095(2) 0.88272(6) 0.52909(3) 0.0515(4) Uani 1 1 d . . .
Fe2 Fe 0.37299(3) 0.24572(6) 0.80141(4) 0.0600(4) Uani 1 1 d . . .
O63 O 0.37840(11) 0.4425(3) 0.63947(14) 0.0591(11) Uani 1 1 d . . .
O36 O 0.62088(11) 0.6727(3) 0.80302(14) 0.0601(11) Uani 1 1 d . . .
N17 N 0.34815(13) 0.7866(3) 0.53927(16) 0.0525(12) Uani 1 1 d . . .
O29 O 0.52969(11) 0.8540(3) 0.73042(14) 0.0626(12) Uani 1 1 d . . .
N22 N 0.39774(13) 0.9342(3) 0.58781(16) 0.0529(12) Uani 1 1 d . . .
O60 O 0.47054(12) 0.2645(2) 0.68769(15) 0.0604(11) Uani 1 1 d . . .
O40 O 0.54506(13) 0.6414(3) 0.66039(15) 0.0666(12) Uani 1 1 d . . .
N15 N 0.33899(13) 0.8429(3) 0.47044(17) 0.0570(13) Uani 1 1 d . . .
N45 N 0.41139(13) 0.8153(3) 0.53803(16) 0.0534(12) Uani 1 1 d . . .
O53 O 0.45110(12) 0.4788(3) 0.59643(15) 0.0630(12) Uani 1 1 d . . .
N6 N 0.33667(17) 0.9683(5) 0.5213(2) 0.0905(11) Uani 1 1 d D . .
C7 C 0.3503(2) 1.0220(6) 0.5543(3) 0.0905(11) Uani 1 1 d D . .
N8 N 0.32810(17) 1.0874(5) 0.5428(2) 0.0905(11) Uani 1 1 d D . .
H8 H 0.3313 1.1318 0.5589 0.109 Uiso 1 1 calc R . .
C9 C 0.3000(2) 1.0756(6) 0.5029(3) 0.0905(11) Uani 1 1 d D . .
H9 H 0.2807 1.1130 0.4873 0.109 Uiso 1 1 calc R . .
C10 C 0.3049(2) 0.9995(6) 0.4895(3) 0.0905(11) Uani 1 1 d D . .
H10 H 0.2892 0.9728 0.4629 0.109 Uiso 1 1 calc R . .
N59 N 0.46219(14) 0.3730(3) 0.64165(17) 0.0555(13) Uani 1 1 d . . .
N57 N 0.42501(13) 0.3518(3) 0.66591(17) 0.0546(12) Uani 1 1 d . . .
N31 N 0.57465(13) 0.7663(3) 0.76786(17) 0.0557(13) Uani 1 1 d . . .
N89 N 0.39210(17) 0.1583(4) 0.8460(2) 0.0671(15) Uani 1 1 d . . .
N83 N 0.39760(14) 0.1908(3) 0.77689(18) 0.0588(13) Uani 1 1 d . . .
N55 N 0.41298(14) 0.4637(3) 0.61682(17) 0.0559(12) Uani 1 1 d . . .
C46 C 0.42098(17) 0.7291(4) 0.5531(2) 0.0516(14) Uani 1 1 d . . .
N35 N 0.53608(14) 0.7477(3) 0.69280(17) 0.0532(12) Uani 1 1 d . . .
N1 N 0.39161(13) 0.9683(3) 0.51193(17) 0.0555(12) Uani 1 1 d . . .
N70 N 0.35203(15) 0.3436(3) 0.7615(2) 0.0646(15) Uani 1 1 d . . .
N95 N 0.41501(14) 0.3083(3) 0.84794(18) 0.0598(13) Uani 1 1 d . . .
C58 C 0.45199(16) 0.3338(4) 0.6637(2) 0.0530(14) Uani 1 1 d . . .
C30 C 0.54695(16) 0.7847(4) 0.7295(2) 0.0542(15) Uani 1 1 d . . .
C32 C 0.59198(15) 0.6991(4) 0.7672(2) 0.0554(15) Uani 1 1 d . . .
N33 N 0.58468(14) 0.6515(3) 0.73289(17) 0.0598(13) Uani 1 1 d . . .
C54 C 0.44130(17) 0.4374(4) 0.6188(2) 0.0565(15) Uani 1 1 d . . .
C18 C 0.35537(16) 0.7560(4) 0.57991(19) 0.0504(14) Uani 1 1 d . . .
C56 C 0.40652(15) 0.4176(4) 0.6412(2) 0.0509(14) Uani 1 1 d . . .
C49 C 0.43875(17) 0.5638(4) 0.5819(2) 0.0558(15) Uani 1 1 d . . .
C64 C 0.37274(17) 0.4145(4) 0.6706(2) 0.0555(15) Uani 1 1 d . . .
C34 C 0.55582(18) 0.6810(4) 0.6974(2) 0.0580(16) Uani 1 1 d . . .
N77 N 0.33727(15) 0.1651(4) 0.7625(2) 0.0667(15) Uani 1 1 d . . .
C14 C 0.31929(17) 0.7785(4) 0.4672(2) 0.0591(16) Uani 1 1 d . . .
C67 C 0.35832(18) 0.3697(4) 0.7291(2) 0.0591(16) Uani 1 1 d . . .
C48 C 0.45928(18) 0.6288(4) 0.6082(2) 0.0614(16) Uani 1 1 d . . .
H48 H 0.4791 0.6174 0.6359 0.074 Uiso 1 1 calc R . .
C37 C 0.62826(15) 0.7050(4) 0.84187(19) 0.0531(15) Uani 1 1 d . . .
C19 C 0.34646(16) 0.8065(4) 0.6024(2) 0.0569(15) Uani 1 1 d . . .
H19 H 0.3354 0.8602 0.5912 0.068 Uiso 1 1 calc R . .
C24 C 0.43653(17) 0.8439(4) 0.6499(2) 0.0631(17) Uani 1 1 d . . .
H24 H 0.4171 0.8101 0.6435 0.076 Uiso 1 1 calc R . .
C96 C 0.42514(18) 0.3945(4) 0.8455(2) 0.0586(16) Uani 1 1 d . . .
N76 N 0.34338(16) 0.2929(4) 0.8192(2) 0.0706(16) Uani 1 1 d . . .
C69 C 0.38716(19) 0.4612(4) 0.7077(2) 0.0629(17) Uani 1 1 d . . .
H69 H 0.4021 0.5082 0.7129 0.076 Uiso 1 1 calc R . .
C11 C 0.32752(18) 0.8674(5) 0.4296(2) 0.0639(17) Uani 1 1 d . . .
H11 H 0.3370 0.9121 0.4219 0.077 Uiso 1 1 calc R . .
C51 C 0.40025(17) 0.6610(4) 0.5271(2) 0.0565(15) Uani 1 1 d . . .
H51 H 0.3800 0.6720 0.4996 0.068 Uiso 1 1 calc R . .
C84 C 0.43176(17) 0.2099(4) 0.7872(2) 0.0543(15) Uani 1 1 d . . .
C26 C 0.49659(16) 0.8719(4) 0.69292(19) 0.0539(15) Uani 1 1 d . . .
C28 C 0.46062(17) 0.9620(4) 0.6335(2) 0.0621(17) Uani 1 1 d . . .
H28 H 0.4580 1.0092 0.6161 0.075 Uiso 1 1 calc R . .
C41 C 0.55669(19) 0.5561(4) 0.6611(2) 0.0629(17) Uani 1 1 d . . .
C27 C 0.49293(17) 0.9411(4) 0.6687(2) 0.0634(18) Uani 1 1 d . . .
H27 H 0.5126 0.9749 0.6761 0.076 Uiso 1 1 calc R . .
N4 N 0.43260(17) 1.0034(4) 0.5018(2) 0.0731(16) Uani 1 1 d . . .
H4 H 0.4510 0.9998 0.5006 0.088 Uiso 1 1 calc R . .
C47 C 0.45020(17) 0.7128(4) 0.5929(2) 0.0603(16) Uani 1 1 d . . .
H47 H 0.4644 0.7591 0.6102 0.072 Uiso 1 1 calc R . .
C87 C 0.46830(16) 0.2915(4) 0.7728(2) 0.0570(16) Uani 1 1 d . . .
H87 H 0.4708 0.3341 0.7568 0.068 Uiso 1 1 calc R . .
C43 C 0.53792(17) 0.4898(4) 0.6619(2) 0.0590(16) Uani 1 1 d . . .
H43 H 0.5193 0.5002 0.6651 0.071 Uiso 1 1 calc R . .
C44 C 0.43141(17) 0.8566(4) 0.5298(2) 0.0570(15) Uani 1 1 d . . .
H44 H 0.4514 0.8316 0.5328 0.068 Uiso 1 1 calc R . .
C23 C 0.43153(15) 0.9125(4) 0.62381(19) 0.0490(13) Uani 1 1 d . . .
C86 C 0.43554(19) 0.2709(4) 0.7639(2) 0.0604(16) Uani 1 1 d . . .
H86 H 0.4156 0.2994 0.7413 0.073 Uiso 1 1 calc R . .
C82 C 0.38242(18) 0.1242(5) 0.7541(2) 0.0666(18) Uani 1 1 d . . .
H82 H 0.3927 0.0870 0.7441 0.080 Uiso 1 1 calc R . .
C68 C 0.3798(2) 0.4395(4) 0.7372(2) 0.0681(18) Uani 1 1 d . . .
H68 H 0.3892 0.4718 0.7626 0.082 Uiso 1 1 calc R . .
C50 C 0.40966(18) 0.5768(4) 0.5418(2) 0.0604(16) Uani 1 1 d . . .
H50 H 0.3962 0.5297 0.5245 0.073 Uiso 1 1 calc R . .
N13 N 0.29456(14) 0.7613(4) 0.42571(18) 0.0644(15) Uani 1 1 d . . .
H13 H 0.2781 0.7222 0.4159 0.077 Uiso 1 1 calc R . .
C65 C 0.35085(16) 0.3453(4) 0.6619(2) 0.0553(15) Uani 1 1 d . . .
H65 H 0.3406 0.3145 0.6359 0.066 Uiso 1 1 calc R . .
C5 C 0.42069(17) 0.9423(4) 0.5158(2) 0.0564(15) Uani 1 1 d . . .
C25 C 0.46870(17) 0.8236(4) 0.6845(2) 0.0612(16) Uani 1 1 d . . .
H25 H 0.4717 0.7770 0.7024 0.073 Uiso 1 1 calc R . .
C16 C 0.32457(17) 0.7454(4) 0.5059(2) 0.0562(16) Uani 1 1 d . . .
H16 H 0.3120 0.6982 0.5068 0.067 Uiso 1 1 calc R . .
C39 C 0.64629(15) 0.7787(4) 0.8587(2) 0.0542(14) Uani 1 1 d . . .
H39 H 0.6539 0.8110 0.8440 0.065 Uiso 1 1 calc R . .
N92 N 0.43296(18) 0.1193(4) 0.9106(2) 0.0802(18) Uani 1 1 d . . .
H92 H 0.4520 0.1209 0.9365 0.096 Uiso 1 1 calc R . .
C98 C 0.4064(2) 0.4621(4) 0.8458(2) 0.0645(17) Uani 1 1 d . . .
H98 H 0.3870 0.4518 0.8476 0.077 Uiso 1 1 calc R . .
C66 C 0.34421(17) 0.3220(4) 0.6926(2) 0.0598(16) Uani 1 1 d . . .
H66 H 0.3301 0.2737 0.6881 0.072 Uiso 1 1 calc R . .
C61 C 0.50330(16) 0.2493(4) 0.6949(2) 0.0534(15) Uani 1 1 d . . .
C20 C 0.37284(19) 0.6798(4) 0.5965(2) 0.0646(17) Uani 1 1 d . . .
H20 H 0.3784 0.6446 0.5806 0.077 Uiso 1 1 calc R . .
C21 C 0.38347(18) 1.0051(4) 0.5907(2) 0.0647(18) Uani 1 1 d . . .
H21 H 0.3946 1.0412 0.6150 0.078 Uiso 1 1 calc R . .
C2 C 0.3850(2) 1.0498(4) 0.4957(2) 0.0695(19) Uani 1 1 d . . .
H2 H 0.3660 1.0847 0.4897 0.083 Uiso 1 1 calc R . .
C38 C 0.61793(18) 0.6553(4) 0.8635(2) 0.0638(17) Uani 1 1 d . . .
H38 H 0.6046 0.6048 0.8508 0.077 Uiso 1 1 calc R . .
C62 C 0.5068(2) 0.1870(4) 0.6722(3) 0.0702(19) Uani 1 1 d . . .
H62 H 0.4869 0.1570 0.6505 0.084 Uiso 1 1 calc R . .
C93 C 0.4215(2) 0.1794(4) 0.8815(3) 0.0667(18) Uani 1 1 d . . .
C12 C 0.30038(19) 0.8165(5) 0.4024(2) 0.0710(19) Uani 1 1 d . . .
H12 H 0.2876 0.8189 0.3722 0.085 Uiso 1 1 calc R . .
C90 C 0.3848(2) 0.0767(5) 0.8534(3) 0.080(2) Uani 1 1 d . . .
H90 H 0.3651 0.0435 0.8334 0.095 Uiso 1 1 calc R . .
C97 C 0.45361(17) 0.4078(4) 0.8420(2) 0.0602(16) Uani 1 1 d . . .
H97 H 0.4667 0.3605 0.8424 0.072 Uiso 1 1 calc R . .
C71 C 0.3294(2) 0.3876(5) 0.7632(3) 0.078(2) Uani 1 1 d . . .
H71 H 0.3164 0.4332 0.7442 0.094 Uiso 1 1 calc R . .
C88 C 0.46064(17) 0.1671(4) 0.8195(2) 0.0619(16) Uani 1 1 d . . .
H88 H 0.4583 0.1248 0.8358 0.074 Uiso 1 1 calc R . .
C94 C 0.4344(2) 0.2661(5) 0.8825(2) 0.0641(17) Uani 1 1 d . . .
H94 H 0.4551 0.2888 0.9066 0.077 Uiso 1 1 calc R . .
C72 C 0.3257(2) 0.3611(5) 0.7967(3) 0.082(2) Uani 1 1 d . . .
C3 C 0.4105(2) 1.0725(5) 0.4897(3) 0.081(2) Uani 1 1 d . . .
H3 H 0.4126 1.1258 0.4791 0.097 Uiso 1 1 calc R . .
C42 C 0.58437(19) 0.5467(4) 0.6566(2) 0.0634(17) Uani 1 1 d . . .
H42 H 0.5964 0.5947 0.6553 0.076 Uiso 1 1 calc R . .
N80 N 0.32399(18) 0.0481(4) 0.7228(2) 0.087(2) Uani 1 1 d . . .
H80 H 0.3255 0.0053 0.7087 0.104 Uiso 1 1 calc R . .
C81 C 0.3482(2) 0.1119(5) 0.7454(2) 0.0686(19) Uani 1 1 d . . .
C91 C 0.4089(3) 0.0520(5) 0.8922(4) 0.090(3) Uani 1 1 d . . .
H91 H 0.4099 -0.0010 0.9051 0.108 Uiso 1 1 calc R . .
C75 C 0.3362(3) 0.2803(6) 0.8485(3) 0.092(3) Uani 1 1 d . . .
H75 H 0.3467 0.2390 0.8707 0.111 Uiso 1 1 calc R . .
C79 C 0.2969(2) 0.0662(6) 0.7273(3) 0.092(3) Uani 1 1 d . . .
H79 H 0.2762 0.0333 0.7160 0.110 Uiso 1 1 calc R . .
C78 C 0.3045(2) 0.1356(6) 0.7494(3) 0.085(2) Uani 1 1 d . . .
H78 H 0.2895 0.1628 0.7558 0.102 Uiso 1 1 calc R . .
N73 N 0.3056(3) 0.3884(5) 0.8097(3) 0.117(3) Uani 1 1 d . . .
H73 H 0.2915 0.4327 0.7992 0.140 Uiso 1 1 calc R . .
C74 C 0.3103(3) 0.3392(8) 0.8404(4) 0.119(4) Uani 1 1 d . . .
H74 H 0.2986 0.3427 0.8544 0.143 Uiso 1 1 calc R . .
F112 F 0.51828(13) 0.0928(3) 0.50180(17) 0.0993(15) Uani 1 1 d D . .
F111 F 0.45989(13) 0.1133(4) 0.46480(19) 0.121(2) Uani 1 1 d D . .
F109 F 0.49359(17) 0.2075(4) 0.4588(2) 0.131(2) Uani 1 1 d D . .
B108 B 0.4911(2) 0.1535(6) 0.4855(3) 0.086(3) Uani 1 1 d D . .
F110 F 0.4960(2) 0.1940(5) 0.5214(2) 0.160(3) Uani 1 1 d D . .
C101 C 0.3627(2) 0.8942(5) 0.1537(3) 0.078(2) Uani 1 1 d . . .
H101 H 0.3412 0.8647 0.1367 0.094 Uiso 1 1 calc R . .
C102 C 0.3943(2) 0.8517(5) 0.1706(3) 0.073(2) Uani 1 1 d . . .
H102 H 0.3943 0.7926 0.1644 0.088 Uiso 1 1 calc R . .
C103 C 0.4252(2) 0.8933(5) 0.1956(2) 0.0676(18) Uani 1 1 d . . .
H103 H 0.4465 0.8631 0.2075 0.081 Uiso 1 1 calc R . .
C104 C 0.4253(2) 0.9789(4) 0.2036(2) 0.0712(19) Uani 1 1 d . . .
H104 H 0.4470 1.0078 0.2205 0.085 Uiso 1 1 calc R . .
C99 C 0.3965(2) 1.0225(4) 0.1888(3) 0.0706(19) Uani 1 1 d . . .
H99 H 0.3978 1.0816 0.1956 0.085 Uiso 1 1 calc R . .
C100 C 0.3636(2) 0.9829(5) 0.1628(3) 0.079(2) Uani 1 1 d . . .
H100 H 0.3428 1.0147 0.1517 0.095 Uiso 1 1 calc R . .
F117 F 0.8074(2) 0.3993(5) 0.6716(3) 0.1642(14) Uiso 1 1 d D . .
B113 B 0.7746(4) 0.3614(10) 0.6542(5) 0.1642(14) Uiso 1 1 d D . .
F116 F 0.7575(2) 0.4060(5) 0.6675(3) 0.1642(14) Uiso 1 1 d D . .
F114 F 0.7773(2) 0.2769(5) 0.6619(3) 0.1642(14) Uiso 1 1 d D . .
F115 F 0.7576(2) 0.3669(5) 0.6108(3) 0.1642(14) Uiso 1 1 d D . .
B118 B 0.2292(6) 0.2875(13) 0.4303(7) 0.265(3) Uiso 1 1 d D . .
F119 F 0.1970(3) 0.2846(9) 0.4266(4) 0.265(3) Uiso 1 1 d D . .
F121 F 0.2251(4) 0.3077(9) 0.3916(4) 0.265(3) Uiso 1 1 d D . .
F122 F 0.2470(4) 0.3484(8) 0.4582(4) 0.265(3) Uiso 1 1 d D . .
F120 F 0.2408(4) 0.2087(8) 0.4353(4) 0.265(3) Uiso 1 1 d D . .
C155 C 0.5452(4) 0.8853(10) 0.6308(5) 0.167(6) Uiso 1 1 d . . .
H15D H 0.5642 0.9024 0.6595 0.250 Uiso 1 1 calc R . .
H15E H 0.5548 0.8630 0.6152 0.250 Uiso 1 1 calc R . .
H15F H 0.5312 0.8407 0.6327 0.250 Uiso 1 1 calc R . .
C154 C 0.5231(3) 0.9601(9) 0.6082(4) 0.128(4) Uiso 1 1 d . . .
N153 N 0.5065(3) 1.0225(8) 0.5929(4) 0.144(4) Uiso 1 1 d . . .
N150 N 0.3834(4) 0.1137(10) 0.2713(5) 0.187(5) Uiso 1 1 d . . .
N147 N 0.5906(4) 0.2664(10) 0.5534(5) 0.169(5) Uiso 1 1 d . . .
N144 N 0.3256(4) 0.5626(11) 0.4542(5) 0.192(5) Uiso 1 1 d D . .
C145 C 0.3138(10) 0.508(2) 0.4299(12) 0.352(19) Uiso 1 1 d D . .
C146 C 0.2894(9) 0.437(2) 0.4057(11) 0.341(17) Uiso 1 1 d D . .
H14A H 0.2795 0.4160 0.4212 0.511 Uiso 1 1 calc R . .
H14B H 0.3020 0.3907 0.4024 0.511 Uiso 1 1 calc R . .
H14C H 0.2707 0.4579 0.3776 0.511 Uiso 1 1 calc R . .
C148 C 0.5894(4) 0.3375(13) 0.5539(5) 0.159(5) Uiso 1 1 d . . .
C149 C 0.6012(5) 0.4266(12) 0.5630(6) 0.195(7) Uiso 1 1 d . . .
H14D H 0.5854 0.4622 0.5381 0.292 Uiso 1 1 calc R . .
H14E H 0.6248 0.4304 0.5693 0.292 Uiso 1 1 calc R . .
H14F H 0.6012 0.4468 0.5875 0.292 Uiso 1 1 calc R . .
N141 N 0.3365(4) 0.2822(12) 0.5620(5) 0.198(6) Uiso 1 1 d . . .
C142 C 0.3274(4) 0.3581(12) 0.5476(5) 0.162(5) Uiso 1 1 d . . .
C157 C 0.7114(5) 0.5320(11) 0.8776(7) 0.169(6) Uiso 1 1 d . . .
C158 C 0.6983(5) 0.5775(11) 0.8407(6) 0.174(6) Uiso 1 1 d . . .
H15A H 0.6985 0.5414 0.8196 0.262 Uiso 1 1 calc R . .
H15B H 0.7126 0.6286 0.8464 0.262 Uiso 1 1 calc R . .
H15C H 0.6743 0.5949 0.8296 0.262 Uiso 1 1 calc R . .
C151 C 0.3648(5) 0.1768(13) 0.2670(6) 0.173(6) Uiso 1 1 d . . .
N156 N 0.7213(5) 0.4893(13) 0.9099(7) 0.230(7) Uiso 1 1 d . . .
C143 C 0.3179(8) 0.4564(17) 0.5353(10) 0.282(12) Uiso 1 1 d . . .
H14G H 0.3151 0.4845 0.5565 0.423 Uiso 1 1 calc R . .
H14H H 0.2960 0.4607 0.5072 0.423 Uiso 1 1 calc R . .
H14I H 0.3365 0.4845 0.5348 0.423 Uiso 1 1 calc R . .
C152 C 0.3479(6) 0.2479(13) 0.2660(7) 0.207(8) Uiso 1 1 d . . .
H15G H 0.3544 0.2959 0.2550 0.311 Uiso 1 1 calc R . .
H15H H 0.3544 0.2615 0.2948 0.311 Uiso 1 1 calc R . .
H15I H 0.3228 0.2383 0.2475 0.311 Uiso 1 1 calc R . .
N138 N 0.4101(3) 0.1920(8) 0.5813(4) 0.159(4) Uiso 1 1 d D . .
C139 C 0.4312(5) 0.2110(12) 0.5737(6) 0.177(6) Uiso 1 1 d D . .
C140 C 0.4578(5) 0.2477(13) 0.5651(7) 0.213(8) Uiso 1 1 d D . .
H14J H 0.4676 0.3013 0.5809 0.319 Uiso 1 1 calc R . .
H14K H 0.4462 0.2590 0.5346 0.319 Uiso 1 1 calc R . .
H14L H 0.4766 0.2061 0.5742 0.319 Uiso 1 1 calc R . .
F131 F 0.2828(5) 0.4467(12) 0.3006(7) 0.117(3) Uiso 0.25 1 d PD A 1
F134 F 0.3137(6) 0.4224(13) 0.2719(7) 0.117(3) Uiso 0.25 1 d PD A 1
F133 F 0.3416(5) 0.4245(13) 0.3438(6) 0.117(3) Uiso 0.25 1 d PD A 1
F132 F 0.3041(5) 0.3181(10) 0.3056(7) 0.117(3) Uiso 0.25 1 d PD A 1
B129 B 0.3110(6) 0.4032(15) 0.3063(7) 0.117(3) Uiso 0.25 1 d PD A 1
F125 F 0.2668(5) 0.4682(12) 0.2665(7) 0.119(4) Uiso 0.25 1 d PD B 2
F126 F 0.2732(5) 0.3303(11) 0.2575(7) 0.119(4) Uiso 0.25 1 d PD B 2
F124 F 0.2950(6) 0.4312(13) 0.2361(7) 0.119(4) Uiso 0.25 1 d PD B 2
F127 F 0.3222(5) 0.4064(14) 0.3034(6) 0.119(4) Uiso 0.25 1 d PD B 2
B123 B 0.2890(6) 0.4084(15) 0.2658(8) 0.119(4) Uiso 0.25 1 d PD B 2
B1 B 0.5000 0.435(5) 0.2500 0.300(5) Uiso 1 2 d S . .
F2 F 0.4848(5) 0.4031(11) 0.2645(6) 0.300(5) Uiso 1 1 d . . .
F3 F 0.4839(4) 0.4971(12) 0.2234(6) 0.300(5) Uiso 1 1 d . . .
C1 C 0.4993(5) 0.5240(16) 0.4639(7) 0.223(9) Uiso 1 1 d D . .
H1 H 0.4986 0.5398 0.4392 0.267 Uiso 1 1 calc R . .
C4 C 0.4923(5) 0.4375(17) 0.4686(8) 0.267(11) Uiso 1 1 d D . .
H4A H 0.4874 0.3963 0.4474 0.320 Uiso 1 1 calc RD . .
C6 C 0.4927(5) 0.4124(15) 0.5050(8) 0.231(9) Uiso 1 1 d D . .
H6 H 0.4878 0.3549 0.5085 0.277 Uiso 1 1 calc R . .
C8 C 0.2552(3) 0.6630(10) 0.5167(5) 0.149(5) Uiso 1 1 d D . .
H8A H 0.2584 0.6058 0.5269 0.179 Uiso 1 1 calc R . .
C13 C 0.2363(3) 0.7679(9) 0.4581(5) 0.140(4) Uiso 1 1 d D . .
H13A H 0.2269 0.7773 0.4288 0.168 Uiso 1 1 calc R . .
C15 C 0.2405(4) 0.6835(11) 0.4722(6) 0.170(6) Uiso 1 1 d D . .
H15 H 0.2336 0.6381 0.4523 0.204 Uiso 1 1 calc R . .
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'
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'
N N 0.0311 0.0180 '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'
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 Fe1 N15 92.3(2) . .
N1 Fe1 N6 89.3(3) . .
N15 Fe1 N6 90.4(2) . .
N1 Fe1 N17 172.0(2) . .
N15 Fe1 N17 80.4(2) . .
N6 Fe1 N17 94.1(3) . .
N1 Fe1 N45 80.3(2) . .
N15 Fe1 N45 94.0(2) . .
N6 Fe1 N45 168.8(3) . .
N17 Fe1 N45 96.8(2) . .
N1 Fe1 N22 88.9(2) . .
N15 Fe1 N22 171.5(2) . .
N6 Fe1 N22 81.1(2) . .
N17 Fe1 N22 98.8(2) . .
N45 Fe1 N22 94.6(2) . .
N77 Fe2 N89 89.4(3) . .
N77 Fe2 N76 92.4(3) . .
N89 Fe2 N76 91.8(2) . .
N77 Fe2 N70 94.1(2) . .
N89 Fe2 N70 171.7(2) . .
N76 Fe2 N70 80.5(2) . .
N77 Fe2 N95 168.8(2) . .
N89 Fe2 N95 80.2(2) . .
N76 Fe2 N95 92.1(3) . .
N70 Fe2 N95 96.8(2) . .
N77 Fe2 N83 80.5(2) . .
N89 Fe2 N83 90.1(2) . .
N76 Fe2 N83 172.7(3) . .
N70 Fe2 N83 98.0(2) . .
N95 Fe2 N83 95.3(2) . .
C56 O63 C64 120.1(5) . .
C32 O36 C37 118.5(5) . .
C16 N17 C18 116.2(5) . .
C16 N17 Fe1 115.8(5) . .
C18 N17 Fe1 127.9(4) . .
C30 O29 C26 117.0(5) . .
C21 N22 C23 116.8(5) . .
C21 N22 Fe1 113.3(4) . .
C23 N22 Fe1 129.3(4) . .
C58 O60 C61 118.3(5) . .
C34 O40 C41 119.3(5) . .
C14 N15 C11 107.0(6) . .
C14 N15 Fe1 113.2(4) . .
C11 N15 Fe1 139.3(5) . .
C44 N45 C46 117.2(5) . .
C44 N45 Fe1 115.0(4) . .
C46 N45 Fe1 127.8(4) . .
C54 O53 C49 119.4(5) . .
C7 N6 C10 108.5(7) . .
C7 N6 Fe1 111.3(5) . .
C10 N6 Fe1 139.1(6) . .
N6 C7 N8 107.1(6) . .
N6 C7 C21 119.4(7) . .
N8 C7 C21 133.3(7) . .
C7 N8 C9 110.4(7) . .
C7 N8 H8 124.8 . .
C9 N8 H8 124.8 . .
N8 C9 C10 106.3(7) . .
N8 C9 H9 126.9 . .
C10 C9 H9 126.9 . .
C9 C10 N6 107.7(7) . .
C9 C10 H10 126.2 . .
N6 C10 H10 126.2 . .
C58 N59 C54 112.1(6) . .
C58 N57 C56 112.2(5) . .
C30 N31 C32 112.0(5) . .
C93 N89 C90 104.6(7) . .
C93 N89 Fe2 114.9(5) . .
C90 N89 Fe2 140.4(6) . .
C82 N83 C84 117.4(6) . .
C82 N83 Fe2 114.6(5) . .
C84 N83 Fe2 127.3(4) . .
C56 N55 C54 112.8(5) . .
C47 C46 C51 120.1(6) . .
C47 C46 N45 120.5(5) . .
C51 C46 N45 119.4(6) . .
C30 N35 C34 111.9(5) . .
C5 N1 C2 107.0(5) . .
C5 N1 Fe1 113.9(4) . .
C2 N1 Fe1 139.1(5) . .
C71 N70 C67 116.2(6) . .
C71 N70 Fe2 116.2(5) . .
C67 N70 Fe2 127.6(4) . .
C94 N95 C96 118.4(6) . .
C94 N95 Fe2 115.6(5) . .
C96 N95 Fe2 126.0(4) . .
N59 C58 N57 128.6(5) . .
N59 C58 O60 118.4(6) . .
N57 C58 O60 113.0(5) . .
N35 C30 N31 128.9(6) . .
N35 C30 O29 119.4(5) . .
N31 C30 O29 111.6(5) . .
N31 C32 O36 119.8(6) . .
N31 C32 N33 128.0(6) . .
O36 C32 N33 112.2(5) . .
C34 N33 C32 110.3(5) . .
N59 C54 O53 113.5(6) . .
N59 C54 N55 127.3(6) . .
O53 C54 N55 119.1(5) . .
C20 C18 C19 120.8(6) . .
C20 C18 N17 119.7(6) . .
C19 C18 N17 119.4(5) . .
O63 C56 N55 113.7(5) . .
O63 C56 N57 119.3(5) . .
N55 C56 N57 126.9(6) . .
C48 C49 C50 123.5(6) . .
C48 C49 O53 116.2(6) . .
C50 C49 O53 119.9(6) . .
C69 C64 C65 121.8(6) . .
C69 C64 O63 118.5(6) . .
C65 C64 O63 119.6(6) . .
N35 C34 N33 128.8(6) . .
N35 C34 O40 113.2(6) . .
N33 C34 O40 118.0(6) . .
C81 N77 C78 105.0(7) . .
C81 N77 Fe2 112.6(5) . .
C78 N77 Fe2 141.7(6) . .
N15 C14 N13 110.6(6) . .
N15 C14 C16 117.5(6) . .
N13 C14 C16 131.5(6) . .
C66 C67 C68 121.8(7) . .
C66 C67 N70 119.2(6) . .
C68 C67 N70 118.9(6) . .
C49 C48 C47 117.8(6) . .
C49 C48 H48 121.1 . .
C47 C48 H48 121.1 . .
C39 C37 C38 121.3(6) . .
C39 C37 O36 121.6(6) . .
C38 C37 O36 117.0(6) . .
C18 C19 C39 119.9(6) . 2_656
C18 C19 H19 120.0 . .
C39 C19 H19 120.0 2_656 .
C25 C24 C23 121.6(6) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C98 C96 C97 121.0(6) . .
C98 C96 N95 119.3(6) . .
C97 C96 N95 119.7(6) . .
C72 N76 C75 107.6(7) . .
C72 N76 Fe2 112.1(5) . .
C75 N76 Fe2 140.2(6) . .
C68 C69 C64 119.8(6) . .
C68 C69 H69 120.1 . .
C64 C69 H69 120.1 . .
C12 C11 N15 107.8(7) . .
C12 C11 H11 126.1 . .
N15 C11 H11 126.1 . .
C50 C51 C46 119.3(6) . .
C50 C51 H51 120.3 . .
C46 C51 H51 120.3 . .
C86 C84 C88 119.9(6) . .
C86 C84 N83 119.0(6) . .
C88 C84 N83 121.1(6) . .
C27 C26 C25 122.0(6) . .
C27 C26 O29 119.3(6) . .
C25 C26 O29 118.4(6) . .
C27 C28 C23 119.1(6) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
C43 C41 C42 124.4(6) . .
C43 C41 O40 118.0(6) . .
C42 C41 O40 117.3(6) . .
C26 C27 C28 119.9(6) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C5 N4 C3 107.1(6) . .
C5 N4 H4 126.4 . .
C3 N4 H4 126.4 . .
C46 C47 C48 120.8(6) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C61 C87 C86 118.8(6) 2_656 .
C61 C87 H87 120.6 2_656 .
C86 C87 H87 120.6 . .
C41 C43 C97 118.8(6) . 2_656
C41 C43 H43 120.6 . .
C97 C43 H43 120.6 2_656 .
N45 C44 C5 114.0(6) . .
N45 C44 H44 123.0 . .
C5 C44 H44 123.0 . .
C24 C23 C28 118.7(5) . .
C24 C23 N22 121.5(5) . .
C28 C23 N22 119.8(5) . .
C84 C86 C87 120.8(6) . .
C84 C86 H86 119.6 . .
C87 C86 H86 119.6 . .
N83 C82 C81 112.6(7) . .
N83 C82 H82 123.7 . .
C81 C82 H82 123.7 . .
C69 C68 C67 118.9(7) . .
C69 C68 H68 120.5 . .
C67 C68 H68 120.6 . .
C49 C50 C51 118.5(6) . .
C49 C50 H50 120.8 . .
C51 C50 H50 120.8 . .
C14 N13 C12 106.3(6) . .
C14 N13 H13 126.8 . .
C12 N13 H13 126.8 . .
C64 C65 C66 118.1(6) . .
C64 C65 H65 120.9 . .
C66 C65 H65 120.9 . .
N1 C5 N4 110.4(5) . .
N1 C5 C44 116.8(6) . .
N4 C5 C44 132.6(6) . .
C24 C25 C26 118.6(6) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
N17 C16 C14 112.9(6) . .
N17 C16 H16 123.5 . .
C14 C16 H16 123.5 . .
C37 C39 C19 119.1(6) . 2_656
C37 C39 H39 120.4 . .
C19 C39 H39 120.4 2_656 .
C93 N92 C91 106.2(7) . .
C93 N92 H92 126.9 . .
C91 N92 H92 126.9 . .
C96 C98 C42 120.5(6) . 2_656
C96 C98 H98 119.7 . .
C42 C98 H98 119.7 2_656 .
C67 C66 C65 119.5(6) . .
C67 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
C87 C61 C62 120.9(6) 2_656 .
C87 C61 O60 119.4(6) 2_656 .
C62 C61 O60 119.5(6) . .
C18 C20 C38 119.0(7) . 2_656
C18 C20 H20 120.5 . .
C38 C20 H20 120.5 2_656 .
N22 C21 C7 113.5(6) . .
N22 C21 H21 123.3 . .
C7 C21 H21 123.2 . .
C3 C2 N1 108.5(6) . .
C3 C2 H2 125.8 . .
N1 C2 H2 125.8 . .
C20 C38 C37 119.7(6) 2_656 .
C20 C38 H38 120.2 2_656 .
C37 C38 H38 120.2 . .
C61 C62 C88 120.7(6) . 2_656
C61 C62 H62 119.7 . .
C88 C62 H62 119.7 2_656 .
N92 C93 N89 112.6(7) . .
N92 C93 C94 131.9(8) . .
N89 C93 C94 115.5(6) . .
C11 C12 N13 108.2(6) . .
C11 C12 H12 125.9 . .
N13 C12 H12 125.9 . .
C91 C90 N89 110.1(8) . .
C91 C90 H90 125.0 . .
N89 C90 H90 125.0 . .
C43 C97 C96 119.1(6) 2_656 .
C43 C97 H97 120.5 2_656 .
C96 C97 H97 120.5 . .
N70 C71 C72 113.1(7) . .
N70 C71 H71 123.4 . .
C72 C71 H71 123.4 . .
C84 C88 C62 118.9(6) . 2_656
C84 C88 H88 120.6 . .
C62 C88 H88 120.6 2_656 .
N95 C94 C93 113.8(7) . .
N95 C94 H94 123.1 . .
C93 C94 H94 123.1 . .
N76 C72 N73 108.9(7) . .
N76 C72 C71 117.9(7) . .
N73 C72 C71 133.1(8) . .
C2 C3 N4 107.0(6) . .
C2 C3 H3 126.5 . .
N4 C3 H3 126.5 . .
C41 C42 C98 116.2(6) . 2_656
C41 C42 H42 121.9 . .
C98 C42 H42 121.9 2_656 .
C81 N80 C79 104.9(7) . .
C81 N80 H80 127.6 . .
C79 N80 H80 127.6 . .
N77 C81 N80 110.9(7) . .
N77 C81 C82 118.5(7) . .
N80 C81 C82 130.5(8) . .
C90 C91 N92 106.5(7) . .
C90 C91 H91 126.7 . .
N92 C91 H91 126.7 . .
N76 C75 C74 107.3(8) . .
N76 C75 H75 126.3 . .
C74 C75 H75 126.3 . .
C78 C79 N80 108.2(7) . .
C78 C79 H79 125.9 . .
N80 C79 H79 125.9 . .
C79 C78 N77 111.0(8) . .
C79 C78 H78 124.5 . .
N77 C78 H78 124.5 . .
C74 N73 C72 109.5(8) . .
C74 N73 H73 125.2 . .
C72 N73 H73 125.2 . .
N73 C74 C75 106.3(9) . .
N73 C74 H74 126.9 . .
C75 C74 H74 126.9 . .
F111 B108 F109 111.0(8) . .
F111 B108 F110 108.5(8) . .
F109 B108 F110 113.8(8) . .
F111 B108 F112 110.2(7) . .
F109 B108 F112 108.4(7) . .
F110 B108 F112 104.7(8) . .
C102 C101 C100 118.0(8) . .
C102 C101 H101 121.0 . .
C100 C101 H101 121.0 . .
C103 C102 C101 121.2(7) . .
C103 C102 H102 119.4 . .
C101 C102 H102 119.4 . .
C102 C103 C104 119.5(7) . .
C102 C103 H103 120.2 . .
C104 C103 H103 120.2 . .
C99 C104 C103 122.2(8) . .
C99 C104 H104 118.9 . .
C103 C104 H104 118.9 . .
C104 C99 C100 121.0(7) . .
C104 C99 H99 119.5 . .
C100 C99 H99 119.5 . .
C99 C100 C101 118.1(7) . .
C99 C100 H100 121.0 . .
C101 C100 H100 121.0 . .
F114 B113 F116 115.5(13) . .
F114 B113 F115 104.1(12) . .
F116 B113 F115 110.6(12) . .
F114 B113 F117 111.5(12) . .
F116 B113 F117 108.1(12) . .
F115 B113 F117 106.6(12) . .
F120 B118 F122 122.5(19) . .
F120 B118 F121 99.7(14) . .
F122 B118 F121 109.6(16) . .
F120 B118 F119 108.0(15) . .
F122 B118 F119 104.9(14) . .
F121 B118 F119 112.3(17) . .
C154 C155 H15D 109.5 . .
C154 C155 H15E 109.5 . .
H15D C155 H15E 109.5 . .
C154 C155 H15F 109.5 . .
H15D C155 H15F 109.5 . .
H15E C155 H15F 109.5 . .
N153 C154 C155 175.4(14) . .
N144 C145 C146 156(4) . .
C145 C146 H14A 109.5 . .
C145 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C145 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
N147 C148 C149 160(2) . .
C148 C149 H14D 109.5 . .
C148 C149 H14E 109.5 . .
H14D C149 H14E 109.5 . .
C148 C149 H14F 109.5 . .
H14D C149 H14F 109.5 . .
H14E C149 H14F 109.5 . .
N141 C142 C143 173(2) . .
N156 C157 C158 176(2) . .
C157 C158 H15A 109.5 . .
C157 C158 H15B 109.5 . .
H15A C158 H15B 109.5 . .
C157 C158 H15C 109.5 . .
H15A C158 H15C 109.5 . .
H15B C158 H15C 109.5 . .
N150 C151 C152 174(2) . .
C142 C143 H14G 109.5 . .
C142 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
C142 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
C151 C152 H15G 109.5 . .
C151 C152 H15H 109.5 . .
H15G C152 H15H 109.5 . .
C151 C152 H15I 109.5 . .
H15G C152 H15I 109.5 . .
H15H C152 H15I 109.5 . .
N138 C139 C140 173(2) . .
C139 C140 H14J 109.5 . .
C139 C140 H14K 109.5 . .
H14J C140 H14K 109.5 . .
C139 C140 H14L 109.5 . .
H14J C140 H14L 109.5 . .
H14K C140 H14L 109.5 . .
F132 B129 F133 110.6(17) . .
F132 B129 F131 106.4(16) . .
F133 B129 F131 112.5(17) . .
F132 B129 F134 109.4(17) . .
F133 B129 F134 109.6(17) . .
F131 B129 F134 108.2(16) . .
F124 B123 F126 112.2(18) . .
F124 B123 F127 103.7(16) . .
F126 B123 F127 110.9(17) . .
F124 B123 F125 109.6(17) . .
F126 B123 F125 107.1(16) . .
F127 B123 F125 113.4(17) . .
F2 B1 F2 132(8) . 2_655
F2 B1 F3 115(3) . .
F2 B1 F3 100(2) 2_655 .
F2 B1 F3 100(2) . 2_655
F2 B1 F3 115(3) 2_655 2_655
F3 B1 F3 83(5) . 2_655
B1 F3 F3 49(3) . 2_655
C4 C1 C6 122(2) . 5_666
C4 C1 H1 118.9 . .
C6 C1 H1 119.0 5_666 .
C1 C4 C6 120(3) . .
C1 C4 H4A 120.0 . .
C6 C4 H4A 120.0 . .
C1 C6 C4 118(2) 5_666 .
C1 C6 H6 121.1 5_666 .
C4 C6 H6 121.1 . .
C13 C8 C15 114.1(14) 7_566 .
C13 C8 H8A 122.9 7_566 .
C15 C8 H8A 122.9 . .
C8 C13 C15 124.0(15) 7_566 .
C8 C13 H13A 118.0 7_566 .
C15 C13 H13A 118.0 . .
C13 C15 C8 121.8(15) . .
C13 C15 H15 119.1 . .
C8 C15 H15 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.952(5) .
Fe1 N15 1.961(5) .
Fe1 N6 1.964(6) .
Fe1 N17 1.990(5) .
Fe1 N45 2.003(5) .
Fe1 N22 2.013(5) .
Fe2 N77 1.942(6) .
Fe2 N89 1.956(6) .
Fe2 N76 1.975(6) .
Fe2 N70 1.980(6) .
Fe2 N95 2.005(6) .
Fe2 N83 2.017(6) .
O63 C56 1.323(7) .
O63 C64 1.410(7) .
O36 C32 1.334(7) .
O36 C37 1.405(7) .
N17 C16 1.290(8) .
N17 C18 1.460(8) .
O29 C30 1.355(7) .
O29 C26 1.421(7) .
N22 C21 1.323(8) .
N22 C23 1.429(7) .
O60 C58 1.365(7) .
O60 C61 1.402(7) .
O40 C34 1.347(8) .
O40 C41 1.429(8) .
N15 C14 1.315(8) .
N15 C11 1.381(8) .
N45 C44 1.300(8) .
N45 C46 1.432(7) .
O53 C54 1.330(8) .
O53 C49 1.427(7) .
N6 C7 1.336(10) .
N6 C10 1.368(9) .
C7 N8 1.337(9) .
C7 C21 1.401(10) .
N8 C9 1.347(9) .
N8 H8 0.8800 .
C9 C10 1.357(11) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N59 C58 1.316(8) .
N59 C54 1.326(8) .
N57 C58 1.326(8) .
N57 C56 1.331(8) .
N31 C30 1.327(8) .
N31 C32 1.329(8) .
N89 C93 1.316(10) .
N89 C90 1.386(9) .
N83 C82 1.281(8) .
N83 C84 1.432(8) .
N55 C56 1.328(8) .
N55 C54 1.333(8) .
C46 C47 1.376(9) .
C46 C51 1.402(9) .
N35 C30 1.319(8) .
N35 C34 1.330(8) .
N1 C5 1.332(8) .
N1 C2 1.369(8) .
N70 C71 1.283(9) .
N70 C67 1.469(9) .
N95 C94 1.283(9) .
N95 C96 1.443(8) .
C32 N33 1.364(8) .
N33 C34 1.343(8) .
C18 C20 1.377(9) .
C18 C19 1.379(9) .
C49 C48 1.366(9) .
C49 C50 1.371(9) .
C64 C69 1.382(9) .
C64 C65 1.388(9) .
N77 C81 1.315(9) .
N77 C78 1.387(9) .
C14 N13 1.359(8) .
C14 C16 1.441(10) .
C67 C66 1.373(10) .
C67 C68 1.387(9) .
C48 C47 1.398(9) .
C48 H48 0.9500 .
C37 C39 1.353(9) .
C37 C38 1.391(9) .
C19 C39 1.386(9) 2_656
C19 H19 0.9500 .
C24 C25 1.365(9) .
C24 C23 1.385(9) .
C24 H24 0.9500 .
C96 C98 1.367(9) .
C96 C97 1.410(9) .
N76 C72 1.324(10) .
N76 C75 1.337(10) .
C69 C68 1.379(10) .
C69 H69 0.9500 .
C11 C12 1.351(10) .
C11 H11 0.9500 .
C51 C50 1.399(9) .
C51 H51 0.9500 .
C84 C86 1.373(9) .
C84 C88 1.382(9) .
C26 C27 1.365(9) .
C26 C25 1.369(9) .
C28 C27 1.377(9) .
C28 C23 1.411(8) .
C28 H28 0.9500 .
C41 C43 1.362(10) .
C41 C42 1.389(10) .
C27 H27 0.9500 .
N4 C5 1.350(8) .
N4 C3 1.376(9) .
N4 H4 0.8800 .
C47 H47 0.9500 .
C87 C61 1.365(9) 2_656
C87 C86 1.393(9) .
C87 H87 0.9500 .
C43 C97 1.370(9) 2_656
C43 H43 0.9500 .
C44 C5 1.421(8) .
C44 H44 0.9500 .
C86 H86 0.9500 .
C82 C81 1.437(10) .
C82 H82 0.9500 .
C68 H68 0.9500 .
C50 H50 0.9500 .
N13 C12 1.363(10) .
N13 H13 0.8800 .
C65 C66 1.403(9) .
C65 H65 0.9500 .
C25 H25 0.9500 .
C16 H16 0.9500 .
C39 C19 1.387(9) 2_656
C39 H39 0.9500 .
N92 C93 1.312(9) .
N92 C91 1.399(11) .
N92 H92 0.8800 .
C98 C42 1.404(9) 2_656
C98 H98 0.9500 .
C66 H66 0.9500 .
C61 C87 1.365(9) 2_656
C61 C62 1.367(9) .
C20 C38 1.378(10) 2_656
C20 H20 0.9500 .
C21 H21 0.9500 .
C2 C3 1.367(11) .
C2 H2 0.9500 .
C38 C20 1.378(10) 2_656
C38 H38 0.9500 .
C62 C88 1.390(10) 2_656
C62 H62 0.9500 .
C93 C94 1.468(10) .
C12 H12 0.9500 .
C90 C91 1.313(12) .
C90 H90 0.9500 .
C97 C43 1.370(9) 2_656
C97 H97 0.9500 .
C71 C72 1.430(11) .
C71 H71 0.9500 .
C88 C62 1.390(10) 2_656
C88 H88 0.9500 .
C94 H94 0.9500 .
C72 N73 1.339(10) .
C3 H3 0.9500 .
C42 C98 1.404(9) 2_656
C42 H42 0.9500 .
N80 C81 1.381(9) .
N80 C79 1.384(11) .
N80 H80 0.8800 .
C91 H91 0.9500 .
C75 C74 1.399(12) .
C75 H75 0.9500 .
C79 C78 1.291(12) .
C79 H79 0.9500 .
C78 H78 0.9500 .
N73 C74 1.305(12) .
N73 H73 0.8800 .
C74 H74 0.9500 .
F112 B108 1.412(10) .
F111 B108 1.353(10) .
F109 B108 1.370(10) .
B108 F110 1.396(11) .
C101 C102 1.396(11) .
C101 C100 1.420(11) .
C101 H101 0.9500 .
C102 C103 1.360(11) .
C102 H102 0.9500 .
C103 C104 1.369(10) .
C103 H103 0.9500 .
C104 C99 1.310(10) .
C104 H104 0.9500 .
C99 C100 1.413(11) .
C99 H99 0.9500 .
C100 H100 0.9500 .
F117 B113 1.404(15) .
B113 F114 1.340(14) .
B113 F116 1.345(14) .
B113 F115 1.373(15) .
B118 F120 1.312(17) .
B118 F122 1.315(17) .
B118 F121 1.402(18) .
B118 F119 1.413(18) .
C155 C154 1.470(18) .
C155 H15D 0.9800 .
C155 H15E 0.9800 .
C155 H15F 0.9800 .
C154 N153 1.173(14) .
N150 C151 1.26(2) .
N147 C148 1.111(18) .
N144 C145 1.142(19) .
C145 C146 1.480(19) .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
C148 C149 1.46(2) .
C149 H14D 0.9800 .
C149 H14E 0.9800 .
C149 H14F 0.9800 .
N141 C142 1.273(19) .
C142 C143 1.59(3) .
C157 N156 1.23(2) .
C157 C158 1.37(2) .
C158 H15A 0.9800 .
C158 H15B 0.9800 .
C158 H15C 0.9800 .
C151 C152 1.34(2) .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C152 H15G 0.9800 .
C152 H15H 0.9800 .
C152 H15I 0.9800 .
N138 C139 1.197(14) .
C139 C140 1.551(16) .
C140 H14J 0.9800 .
C140 H14K 0.9800 .
C140 H14L 0.9800 .
F131 B129 1.379(19) .
F134 B129 1.408(19) .
F133 B129 1.375(18) .
F132 B129 1.362(19) .
F125 B123 1.400(18) .
F126 B123 1.364(18) .
F124 B123 1.347(19) .
F127 B123 1.396(19) .
B1 F2 1.21(3) .
B1 F2 1.21(3) 2_655
B1 F3 1.30(5) .
B1 F3 1.30(5) 2_655
F3 F3 1.72(3) 2_655
C1 C4 1.421(13) .
C1 C6 1.422(13) 5_666
C1 H1 0.9500 .
C4 C6 1.425(13) .
C4 H4A 0.9500 .
C6 C1 1.422(13) 5_666
C6 H6 0.9500 .
C8 C13 1.346(18) 7_566
C8 C15 1.46(2) .
C8 H8A 0.9500 .
C13 C8 1.346(18) 7_566
C13 C15 1.393(18) .
C13 H13A 0.9500 .
C15 H15 0.9500 .
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 0.171 0.690 0.114 368 33 ' '
2 0.329 0.810 -0.114 368 33 ' '
3 0.671 0.190 0.114 368 33 ' '
4 0.829 0.310 -0.114 368 33 ' '
5 0.287 0.986 0.086 12 1 ' '
6 0.787 0.486 0.086 12 1 ' '
7 0.329 0.190 0.386 368 33 ' '
8 0.829 0.690 0.386 368 33 ' '
9 0.213 0.486 0.414 12 1 ' '
10 0.713 0.986 0.414 12 1 ' '
11 0.171 0.310 0.614 368 33 ' '
12 0.671 0.810 0.614 368 33 ' '
13 0.287 0.014 0.586 12 1 ' '
14 0.787 0.514 0.586 12 1 ' '
15 0.213 0.514 0.914 12 1 ' '
16 0.713 0.014 0.914 12 1 ' '
