#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336765.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_4336765
loop_
_publ_author_name
'Benjamin Schneider'
'Serhiy Demeshko'
'Sven Neudeck'
'Sebastian Dechert'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg-August-Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)3933063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)3933012
_publ_section_title
;
 Mixed-Spin [2 x 2] Fe4 Grid Complex Optimized for Quantum Cellular
 Automata
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13230
_journal_page_last               13237
_journal_paper_doi               10.1021/ic4021838
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C96 H68 Fe4 N24 4+, 4(B F4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_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                 120.784(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7580(11)
_cell_length_b                   12.8141(4)
_cell_length_c                   26.9293(12)
_cell_measurement_reflns_used    35093
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.54
_cell_volume                     9118.4(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35093
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8592
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0564
_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)+(0.0205P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                5367
_reflns_number_total             8592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4021838_si_002.cif
_cod_data_source_block           MeL4FeII4-BF44-bs52
_cod_original_cell_volume        9118.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336765
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 0.877287(19) 0.56976(5) 0.64248(2) 0.01699(13) Uani 1 1 d . . .
Fe2 Fe 0.968615(18) 0.57637(5) 0.83364(2) 0.01566(13) Uani 1 1 d . . .
N1 N 0.91477(11) 0.6776(2) 0.71178(14) 0.0161(7) Uani 1 1 d . . .
N2 N 0.95016(11) 0.6741(2) 0.76814(14) 0.0163(7) Uani 1 1 d . . .
N3 N 0.85873(11) 0.7182(2) 0.59996(15) 0.0202(7) Uani 1 1 d . . .
N4 N 0.83723(11) 0.5422(3) 0.54303(15) 0.0223(8) Uani 1 1 d . . .
N5 N 1.01236(11) 0.6899(2) 0.87459(14) 0.0181(7) Uani 1 1 d . . .
N6 N 1.00391(11) 0.5172(2) 0.91325(14) 0.0188(7) Uani 1 1 d . . .
N11 N 0.93842(11) 0.4680(2) 0.65960(14) 0.0164(7) Uani 1 1 d . . .
N12 N 0.98854(11) 0.4756(2) 0.67923(14) 0.0156(7) Uani 1 1 d . . .
N13 N 0.84825(11) 0.4181(3) 0.64096(13) 0.0207(7) Uani 1 1 d . . .
N14 N 0.80419(11) 0.5900(3) 0.64417(14) 0.0220(7) Uani 1 1 d . . .
N15 N 1.07806(11) 0.4640(2) 0.70045(13) 0.0169(7) Uani 1 1 d . . .
N16 N 1.09024(11) 0.6363(2) 0.66410(14) 0.0183(7) Uani 1 1 d . . .
N21 N 0.9098(2) 0.2268(4) 0.9020(2) 0.0660(15) Uani 1 1 d . . .
C1 C 0.93892(14) 0.8445(3) 0.74154(19) 0.0202(9) Uani 1 1 d . . .
C2 C 0.90757(14) 0.7805(3) 0.69526(18) 0.0185(8) Uani 1 1 d . . .
C3 C 0.96645(13) 0.7744(3) 0.78689(18) 0.0176(9) Uani 1 1 d . . .
C4 C 0.94053(17) 0.9623(3) 0.7427(2) 0.0341(11) Uani 1 1 d . . .
H64A H 0.9167 0.9894 0.7040 0.051 Uiso 0.50 1 calc PR . .
H64B H 0.9748 0.9858 0.7547 0.051 Uiso 0.50 1 calc PR . .
H64C H 0.9310 0.9880 0.7701 0.051 Uiso 0.50 1 calc PR . .
H64D H 0.9650 0.9861 0.7819 0.051 Uiso 0.50 1 calc PR . .
H64E H 0.9069 0.9896 0.7312 0.051 Uiso 0.50 1 calc PR . .
H64F H 0.9507 0.9875 0.7158 0.051 Uiso 0.50 1 calc PR . .
C5 C 0.87158(14) 0.8032(3) 0.63399(19) 0.0217(9) Uani 1 1 d . . .
C6 C 0.85135(15) 0.9011(3) 0.6113(2) 0.0273(10) Uani 1 1 d . . .
H58 H 0.8596 0.9602 0.6358 0.033 Uiso 1 1 calc R . .
C7 C 0.81891(15) 0.9100(4) 0.5521(2) 0.0319(11) Uani 1 1 d . . .
H56 H 0.8048 0.9759 0.5356 0.038 Uiso 1 1 calc R . .
C8 C 0.80724(15) 0.8239(3) 0.5175(2) 0.0288(10) Uani 1 1 d . . .
H42 H 0.7855 0.8297 0.4768 0.035 Uiso 1 1 calc R . .
C9 C 0.82759(14) 0.7279(3) 0.54271(19) 0.0239(9) Uani 1 1 d . . .
C10 C 0.81826(14) 0.6286(3) 0.51000(19) 0.0241(9) Uani 1 1 d . . .
C11 C 0.79400(16) 0.6256(4) 0.45048(19) 0.0312(10) Uani 1 1 d . . .
H47 H 0.7808 0.6877 0.4286 0.037 Uiso 1 1 calc R . .
C12 C 0.78902(16) 0.5321(4) 0.4230(2) 0.0364(11) Uani 1 1 d . . .
H68 H 0.7720 0.5286 0.3820 0.044 Uiso 1 1 calc R . .
C13 C 0.80923(14) 0.4437(4) 0.45615(18) 0.0298(10) Uani 1 1 d . . .
H49 H 0.8071 0.3782 0.4385 0.036 Uiso 1 1 calc R . .
C14 C 0.83264(15) 0.4524(3) 0.51533(19) 0.0287(10) Uani 1 1 d . . .
H54 H 0.8464 0.3910 0.5378 0.034 Uiso 1 1 calc R . .
C15 C 1.00466(14) 0.7830(3) 0.84696(18) 0.0198(9) Uani 1 1 d . . .
C16 C 1.03108(14) 0.8712(3) 0.87867(19) 0.0246(9) Uani 1 1 d . . .
H39 H 1.0260 0.9366 0.8599 0.029 Uiso 1 1 calc R . .
C17 C 1.06465(16) 0.8625(3) 0.9375(2) 0.0296(10) Uani 1 1 d . . .
H57 H 1.0835 0.9217 0.9589 0.036 Uiso 1 1 calc R . .
C18 C 1.07100(15) 0.7682(3) 0.9653(2) 0.0271(10) Uani 1 1 d . . .
H45 H 1.0933 0.7622 1.0058 0.032 Uiso 1 1 calc R . .
C19 C 1.04375(13) 0.6819(3) 0.93219(18) 0.0223(9) Uani 1 1 d . . .
C20 C 1.04203(13) 0.5782(3) 0.95405(16) 0.0212(8) Uani 1 1 d . . .
C21 C 1.07492(15) 0.5430(3) 1.00960(18) 0.0275(10) Uani 1 1 d . . .
H41 H 1.1008 0.5873 1.0371 0.033 Uiso 1 1 calc R . .
C22 C 1.06973(15) 0.4437(4) 1.02447(19) 0.0318(11) Uani 1 1 d . . .
H43 H 1.0927 0.4177 1.0620 0.038 Uiso 1 1 calc R . .
C23 C 1.03071(16) 0.3814(3) 0.9843(2) 0.0285(10) Uani 1 1 d . . .
H46 H 1.0261 0.3127 0.9941 0.034 Uiso 1 1 calc R . .
C24 C 0.99844(14) 0.4214(3) 0.92941(17) 0.0257(9) Uani 1 1 d . . .
H21 H 0.9713 0.3790 0.9021 0.031 Uiso 1 1 calc R . .
C31 C 0.97037(14) 0.3030(3) 0.67599(17) 0.0204(9) Uani 1 1 d . . .
C32 C 0.92725(14) 0.3638(3) 0.65762(17) 0.0167(8) Uani 1 1 d . . .
C33 C 1.00846(14) 0.3773(3) 0.69064(17) 0.0174(8) Uani 1 1 d . . .
C34 C 0.97453(17) 0.1864(3) 0.6761(2) 0.0402(12) Uani 1 1 d . . .
H67A H 1.0100 0.1667 0.6919 0.060 Uiso 1 1 calc R . .
H67B H 0.9542 0.1602 0.6365 0.060 Uiso 1 1 calc R . .
H67C H 0.9621 0.1562 0.7000 0.060 Uiso 1 1 calc R . .
C35 C 0.87532(15) 0.3369(3) 0.64023(19) 0.0218(9) Uani 1 1 d . . .
C36 C 0.85324(16) 0.2381(3) 0.6221(2) 0.0303(11) Uani 1 1 d . . .
H44 H 0.8723 0.1807 0.6210 0.036 Uiso 1 1 calc R . .
C37 C 0.80296(17) 0.2263(3) 0.6058(2) 0.0391(12) Uani 1 1 d . . .
H62 H 0.7872 0.1601 0.5932 0.047 Uiso 1 1 calc R . .
C38 C 0.77549(16) 0.3102(4) 0.6076(2) 0.0384(12) Uani 1 1 d . . .
H69 H 0.7410 0.3022 0.5967 0.046 Uiso 1 1 calc R . .
C39 C 0.79928(14) 0.4062(3) 0.62570(18) 0.0259(10) Uani 1 1 d . . .
C40 C 0.77629(14) 0.5018(3) 0.63354(19) 0.0239(9) Uani 1 1 d . . .
C41 C 0.73165(15) 0.5004(4) 0.6341(2) 0.0368(12) Uani 1 1 d . . .
H65 H 0.7123 0.4381 0.6252 0.044 Uiso 1 1 calc R . .
C42 C 0.71541(16) 0.5907(4) 0.6479(2) 0.0390(12) Uani 1 1 d . . .
H66 H 0.6846 0.5916 0.6481 0.047 Uiso 1 1 calc R . .
C43 C 0.74474(15) 0.6791(4) 0.6614(2) 0.0308(11) Uani 1 1 d . . .
H38 H 0.7353 0.7415 0.6725 0.037 Uiso 1 1 calc R . .
C44 C 0.78853(15) 0.6754(3) 0.65832(18) 0.0237(9) Uani 1 1 d . . .
H51 H 0.8082 0.7371 0.6668 0.028 Uiso 1 1 calc R . .
C45 C 1.06192(14) 0.3713(3) 0.70867(17) 0.0188(9) Uani 1 1 d . . .
C46 C 1.09447(14) 0.2855(3) 0.72922(18) 0.0249(9) Uani 1 1 d . . .
H37A H 1.0834 0.2209 0.7362 0.030 Uiso 1 1 calc R . .
C47 C 1.14328(15) 0.2961(3) 0.73934(18) 0.0260(10) Uani 1 1 d . . .
H50A H 1.1659 0.2384 0.7533 0.031 Uiso 1 1 calc R . .
C48 C 1.15911(15) 0.3906(3) 0.72908(18) 0.0243(10) Uani 1 1 d . . .
H28A H 1.1924 0.3981 0.7355 0.029 Uiso 1 1 calc R . .
C49 C 1.12543(13) 0.4747(3) 0.70905(16) 0.0179(8) Uani 1 1 d . . .
C50 C 1.13284(13) 0.5756(3) 0.68971(17) 0.0204(8) Uani 1 1 d . . .
C51 C 1.17782(15) 0.6095(3) 0.69481(19) 0.0257(10) Uani 1 1 d . . .
H10D H 1.2069 0.5659 0.7128 0.031 Uiso 1 1 calc R . .
C52 C 1.18049(15) 0.7050(3) 0.6741(2) 0.0287(10) Uani 1 1 d . . .
H60A H 1.2112 0.7284 0.6775 0.034 Uiso 1 1 calc R . .
C53 C 1.13780(15) 0.7671(3) 0.6481(2) 0.0302(10) Uani 1 1 d . . .
H52A H 1.1386 0.8340 0.6334 0.036 Uiso 1 1 calc R . .
C54 C 1.09373(15) 0.7300(3) 0.64381(19) 0.0250(9) Uani 1 1 d . . .
H31A H 1.0644 0.7729 0.6256 0.030 Uiso 1 1 calc R . .
C100 C 0.9279(2) 0.1472(5) 0.9053(2) 0.0475(14) Uani 1 1 d . . .
C101 C 0.95116(19) 0.0466(5) 0.9110(3) 0.0597(16) Uani 1 1 d . . .
H10A H 0.9439 0.0012 0.9352 0.090 Uiso 1 1 calc R . .
H10B H 0.9878 0.0553 0.9291 0.090 Uiso 1 1 calc R . .
H10C H 0.9375 0.0151 0.8727 0.090 Uiso 1 1 calc R . .
B1A B 0.8863(2) 0.8666(5) 0.9982(3) 0.0417(17) Uani 0.855(4) 1 d PD A 1
F1A F 0.85498(15) 0.7889(3) 0.9672(2) 0.0786(15) Uani 0.855(4) 1 d PD A 1
F2A F 0.8779(2) 0.9073(3) 1.0391(2) 0.102(2) Uani 0.855(4) 1 d PD A 1
F3A F 0.93541(16) 0.8467(5) 1.0197(4) 0.151(3) Uani 0.855(4) 1 d PD A 1
F4A F 0.8776(2) 0.9500(4) 0.96080(19) 0.1040(18) Uani 0.855(4) 1 d PD A 1
B1B B 0.8940(9) 0.8632(17) 1.0114(10) 0.0417(17) Uani 0.145(4) 1 d PD A 2
F1B F 0.8840(9) 0.7645(14) 1.0146(13) 0.0786(15) Uani 0.145(4) 1 d PD A 2
F2B F 0.9205(10) 0.8987(18) 1.0648(10) 0.102(2) Uani 0.145(4) 1 d PD A 2
F3B F 0.9208(11) 0.872(3) 0.9857(14) 0.151(3) Uani 0.145(4) 1 d PD A 2
F4B F 0.8525(9) 0.9208(19) 0.9826(11) 0.1040(18) Uani 0.145(4) 1 d PD A 2
B2 B 0.80933(18) -0.0179(4) 0.7376(2) 0.0318(12) Uani 1 1 d . . .
F5 F 0.78740(9) 0.0760(2) 0.70908(13) 0.0497(7) Uani 1 1 d . . .
F6 F 0.85243(10) 0.0025(3) 0.78916(12) 0.0551(8) Uani 1 1 d . . .
F7 F 0.77399(10) -0.0680(2) 0.74726(14) 0.0548(8) Uani 1 1 d . . .
F8 F 0.81901(9) -0.0805(2) 0.70321(12) 0.0501(7) 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 0.0033 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'
B B 0.0013 0.0007 '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'
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_1
_geom_angle_site_symmetry_3
N1 Fe1 N13 130.06(12) . .
N1 Fe1 N11 100.68(12) . .
N13 Fe1 N11 76.20(11) . .
N1 Fe1 N3 76.61(13) . .
N13 Fe1 N3 143.66(12) . .
N11 Fe1 N3 128.45(11) . .
N1 Fe1 N14 90.34(11) . .
N13 Fe1 N14 72.35(12) . .
N11 Fe1 N14 146.19(12) . .
N3 Fe1 N14 85.09(11) . .
N1 Fe1 N4 146.83(12) . .
N13 Fe1 N4 82.51(11) . .
N11 Fe1 N4 92.56(12) . .
N3 Fe1 N4 71.39(12) . .
N14 Fe1 N4 95.34(11) . .
N5 Fe2 N15 172.65(12) . 2_756
N5 Fe2 N6 80.39(14) . .
N15 Fe2 N6 95.29(13) 2_756 .
N5 Fe2 N2 80.16(13) . .
N15 Fe2 N2 104.21(13) 2_756 .
N6 Fe2 N2 160.50(13) . .
N5 Fe2 N16 94.08(12) . 2_756
N15 Fe2 N16 80.45(13) 2_756 2_756
N6 Fe2 N16 96.71(12) . 2_756
N2 Fe2 N16 86.17(12) . 2_756
N5 Fe2 N12 105.12(12) . 2_756
N15 Fe2 N12 80.18(12) 2_756 2_756
N6 Fe2 N12 84.04(12) . 2_756
N2 Fe2 N12 99.61(12) . 2_756
N16 Fe2 N12 160.60(13) 2_756 2_756
N2 N1 C2 107.6(3) . .
N2 N1 Fe1 137.1(3) . .
C2 N1 Fe1 114.5(3) . .
N1 N2 C3 108.4(3) . .
N1 N2 Fe2 136.1(2) . .
C3 N2 Fe2 112.1(3) . .
C9 N3 C5 119.7(3) . .
C9 N3 Fe1 122.4(3) . .
C5 N3 Fe1 116.7(3) . .
C14 N4 C10 116.8(4) . .
C14 N4 Fe1 127.8(3) . .
C10 N4 Fe1 115.3(3) . .
C19 N5 C15 121.2(3) . .
C19 N5 Fe2 119.1(3) . .
C15 N5 Fe2 118.6(3) . .
C24 N6 C20 117.4(3) . .
C24 N6 Fe2 127.4(3) . .
C20 N6 Fe2 114.7(3) . .
N12 N11 C32 107.3(3) . .
N12 N11 Fe1 137.9(2) . .
C32 N11 Fe1 114.2(2) . .
N11 N12 C33 108.2(3) . .
N11 N12 Fe2 134.4(2) . 2_756
C33 N12 Fe2 112.0(2) . 2_756
C35 N13 C39 120.8(4) . .
C35 N13 Fe1 116.9(2) . .
C39 N13 Fe1 120.0(3) . .
C44 N14 C40 117.6(3) . .
C44 N14 Fe1 127.1(3) . .
C40 N14 Fe1 115.0(2) . .
C45 N15 C49 120.9(3) . .
C45 N15 Fe2 119.7(2) . 2_756
C49 N15 Fe2 118.9(2) . 2_756
C54 N16 C50 117.2(3) . .
C54 N16 Fe2 128.2(2) . 2_756
C50 N16 Fe2 114.5(2) . 2_756
C2 C1 C3 103.7(3) . .
C2 C1 C4 127.6(4) . .
C3 C1 C4 128.7(4) . .
N1 C2 C1 110.7(4) . .
N1 C2 C5 117.2(3) . .
C1 C2 C5 132.0(4) . .
N2 C3 C1 109.6(3) . .
N2 C3 C15 114.7(3) . .
C1 C3 C15 135.7(4) . .
N3 C5 C6 121.3(4) . .
N3 C5 C2 113.2(3) . .
C6 C5 C2 125.5(4) . .
C7 C6 C5 118.4(4) . .
C8 C7 C6 120.0(4) . .
C7 C8 C9 119.0(4) . .
N3 C9 C8 121.5(4) . .
N3 C9 C10 114.1(4) . .
C8 C9 C10 124.4(4) . .
N4 C10 C11 122.4(4) . .
N4 C10 C9 115.0(4) . .
C11 C10 C9 122.5(4) . .
C12 C11 C10 119.7(4) . .
C11 C12 C13 118.6(4) . .
C14 C13 C12 118.6(4) . .
N4 C14 C13 123.9(4) . .
N5 C15 C16 119.3(4) . .
N5 C15 C3 111.2(3) . .
C16 C15 C3 129.3(4) . .
C17 C16 C15 119.6(4) . .
C18 C17 C16 120.4(4) . .
C17 C18 C19 118.3(4) . .
N5 C19 C18 121.1(4) . .
N5 C19 C20 112.3(3) . .
C18 C19 C20 126.5(4) . .
N6 C20 C21 122.2(4) . .
N6 C20 C19 112.8(3) . .
C21 C20 C19 125.0(4) . .
C22 C21 C20 119.3(4) . .
C21 C22 C23 119.5(4) . .
C22 C23 C24 118.7(4) . .
N6 C24 C23 122.9(4) . .
C32 C31 C33 103.2(3) . .
C32 C31 C34 128.5(4) . .
C33 C31 C34 128.2(4) . .
N11 C32 C31 110.8(3) . .
N11 C32 C35 117.0(3) . .
C31 C32 C35 132.1(3) . .
N12 C33 C31 110.5(3) . .
N12 C33 C45 115.0(3) . .
C31 C33 C45 134.1(4) . .
N13 C35 C36 120.9(4) . .
N13 C35 C32 113.5(3) . .
C36 C35 C32 125.6(4) . .
C37 C36 C35 118.3(4) . .
C36 C37 C38 120.5(4) . .
C37 C38 C39 118.7(4) . .
N13 C39 C38 120.9(4) . .
N13 C39 C40 113.7(3) . .
C38 C39 C40 125.4(3) . .
N14 C40 C41 122.2(4) . .
N14 C40 C39 115.0(3) . .
C41 C40 C39 122.7(4) . .
C40 C41 C42 119.3(4) . .
C43 C42 C41 118.7(4) . .
C42 C43 C44 118.7(4) . .
N14 C44 C43 123.3(4) . .
N15 C45 C46 120.6(3) . .
N15 C45 C33 110.2(3) . .
C46 C45 C33 129.1(4) . .
C47 C46 C45 119.0(4) . .
C48 C47 C46 120.1(4) . .
C47 C48 C49 119.0(3) . .
N15 C49 C48 120.4(3) . .
N15 C49 C50 112.3(3) . .
C48 C49 C50 127.1(3) . .
N16 C50 C51 121.4(4) . .
N16 C50 C49 113.6(3) . .
C51 C50 C49 124.9(4) . .
C52 C51 C50 120.3(4) . .
C51 C52 C53 118.9(3) . .
C52 C53 C54 118.7(4) . .
N16 C54 C53 123.5(4) . .
N21 C100 C101 178.5(6) . .
F3A B1A F1A 114.9(5) . .
F3A B1A F2A 111.3(6) . .
F1A B1A F2A 114.7(6) . .
F3A B1A F4A 102.3(6) . .
F1A B1A F4A 108.0(6) . .
F2A B1A F4A 104.2(5) . .
F1B B1B F2B 107.2(13) . .
F1B B1B F3B 110.2(13) . .
F2B B1B F3B 109.6(14) . .
F1B B1B F4B 112.8(14) . .
F2B B1B F4B 108.6(13) . .
F3B B1B F4B 108.5(13) . .
F6 B2 F8 111.4(4) . .
F6 B2 F7 109.9(4) . .
F8 B2 F7 108.4(4) . .
F6 B2 F5 109.7(4) . .
F8 B2 F5 110.1(4) . .
F7 B2 F5 107.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.126(3) .
Fe1 N13 2.130(3) .
Fe1 N11 2.136(3) .
Fe1 N3 2.141(3) .
Fe1 N14 2.287(3) .
Fe1 N4 2.332(3) .
Fe2 N5 1.904(3) .
Fe2 N15 1.905(3) 2_756
Fe2 N6 1.992(3) .
Fe2 N2 1.994(3) .
Fe2 N16 1.996(3) 2_756
Fe2 N12 1.998(3) 2_756
N1 N2 1.341(4) .
N1 C2 1.373(5) .
N2 C3 1.378(5) .
N3 C9 1.341(5) .
N3 C5 1.347(5) .
N4 C14 1.339(5) .
N4 C10 1.352(5) .
N5 C19 1.347(5) .
N5 C15 1.360(5) .
N6 C24 1.342(5) .
N6 C20 1.369(5) .
N11 N12 1.353(4) .
N11 C32 1.374(5) .
N12 C33 1.366(5) .
N12 Fe2 1.998(3) 2_756
N13 C35 1.340(5) .
N13 C39 1.352(4) .
N14 C44 1.328(5) .
N14 C40 1.357(5) .
N15 C45 1.349(5) .
N15 C49 1.360(4) .
N15 Fe2 1.905(3) 2_756
N16 C54 1.345(5) .
N16 C50 1.368(5) .
N16 Fe2 1.996(3) 2_756
N21 C100 1.143(7) .
C1 C2 1.387(5) .
C1 C3 1.399(5) .
C1 C4 1.509(6) .
C2 C5 1.471(6) .
C3 C15 1.437(6) .
C5 C6 1.394(5) .
C6 C7 1.386(6) .
C7 C8 1.368(6) .
C8 C9 1.390(6) .
C9 C10 1.490(6) .
C10 C11 1.379(6) .
C11 C12 1.374(6) .
C12 C13 1.378(6) .
C13 C14 1.377(6) .
C15 C16 1.399(5) .
C16 C17 1.384(6) .
C17 C18 1.381(6) .
C18 C19 1.398(6) .
C19 C20 1.466(6) .
C20 C21 1.384(5) .
C21 C22 1.367(6) .
C22 C23 1.385(6) .
C23 C24 1.390(6) .
C31 C32 1.392(5) .
C31 C33 1.400(5) .
C31 C34 1.500(6) .
C32 C35 1.457(5) .
C33 C45 1.459(5) .
C35 C36 1.401(5) .
C36 C37 1.383(6) .
C37 C38 1.383(6) .
C38 C39 1.386(6) .
C39 C40 1.483(6) .
C40 C41 1.382(5) .
C41 C42 1.384(6) .
C42 C43 1.376(6) .
C43 C44 1.391(5) .
C45 C46 1.396(5) .
C46 C47 1.389(5) .
C47 C48 1.384(6) .
C48 C49 1.398(5) .
C49 C50 1.455(6) .
C50 C51 1.388(5) .
C51 C52 1.366(6) .
C52 C53 1.381(6) .
C53 C54 1.385(5) .
C100 C101 1.444(8) .
B1A F3A 1.337(7) .
B1A F1A 1.339(7) .
B1A F2A 1.356(7) .
B1A F4A 1.398(8) .
B1B F1B 1.314(16) .
B1B F2B 1.318(16) .
B1B F3B 1.326(16) .
B1B F4B 1.327(16) .
B2 F6 1.367(6) .
B2 F8 1.369(6) .
B2 F7 1.397(5) .
B2 F5 1.400(6) .
