#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502327.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_4502327
loop_
_publ_author_name
'Reger, Daniel L.'
'Sirianni, Eric'
'Horger, Jacob J.'
'Smith, Mark D.'
'Semeniuc, Radu F.'
_publ_section_title
;
 Supramolecular Architectures of Metal Complexes Controlled by a Strong
 π···π Stacking, 1,8-Naphthalimide Functionalized
 Third Generation Tris(pyrazolyl)methane Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              386
_journal_paper_doi               10.1021/cg901000d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C62 H50 Fe N14 O6, 2(B F4)'
_chemical_formula_sum            'C62 H50 B2 F8 Fe N14 O6'
_chemical_formula_weight         1316.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8574(9)
_cell_length_b                   20.9036(10)
_cell_length_c                   14.9561(7)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      19.652
_cell_measurement_theta_min      2.377
_cell_volume                     6208.1(5)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45296
_diffrn_reflns_theta_full        22.56
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2641
_reflns_number_total             4087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901000d_si_001.cif
_cod_data_source_block           syn1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4502327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.18383(4) 0.7500 0.0381(2) Uani 1 2 d S . .
C1 C 0.37522(17) 0.18554(19) 0.6326(2) 0.0388(9) Uani 1 1 d . . .
C2 C 0.31228(18) 0.18494(19) 0.5739(3) 0.0483(11) Uani 1 1 d . . .
H2A H 0.3146 0.1491 0.5307 0.058 Uiso 1 1 calc R . .
H2B H 0.2716 0.1793 0.6113 0.058 Uiso 1 1 calc R . .
C3 C 0.24707(18) 0.25050(19) 0.4790(3) 0.0512(11) Uani 1 1 d . . .
H3A H 0.2077 0.2426 0.5180 0.061 Uiso 1 1 calc R . .
H3B H 0.2455 0.2203 0.4280 0.061 Uiso 1 1 calc R . .
C4 C 0.24776(17) 0.31833(19) 0.4466(3) 0.0424(10) Uani 1 1 d . . .
C5 C 0.27740(19) 0.3342(2) 0.3648(3) 0.0480(11) Uani 1 1 d . . .
H5 H 0.2912 0.3014 0.3246 0.058 Uiso 1 1 calc R . .
C6 C 0.28652(19) 0.3977(2) 0.3427(3) 0.0481(11) Uani 1 1 d . . .
H6 H 0.3077 0.4082 0.2877 0.058 Uiso 1 1 calc R . .
C7 C 0.26573(17) 0.44626(19) 0.3983(3) 0.0409(10) Uani 1 1 d . . .
C8 C 0.23331(18) 0.4298(2) 0.4774(3) 0.0473(11) Uani 1 1 d . . .
H8 H 0.2170 0.4626 0.5157 0.057 Uiso 1 1 calc R . .
C9 C 0.22454(18) 0.3666(2) 0.5008(3) 0.0473(11) Uani 1 1 d . . .
H9 H 0.2022 0.3563 0.5551 0.057 Uiso 1 1 calc R . .
C10 C 0.27922(18) 0.51528(19) 0.3749(3) 0.0491(11) Uani 1 1 d . . .
H10A H 0.2828 0.5195 0.3092 0.059 Uiso 1 1 calc R . .
H10B H 0.2408 0.5418 0.3951 0.059 Uiso 1 1 calc R . .
C11 C 0.32675(19) 0.28324(18) 0.7121(3) 0.0438(11) Uani 1 1 d . . .
H11 H 0.2838 0.2864 0.6844 0.053 Uiso 1 1 calc R . .
C12 C 0.3514(2) 0.32172(19) 0.7777(3) 0.0510(11) Uani 1 1 d . . .
H12 H 0.3294 0.3573 0.8042 0.061 Uiso 1 1 calc R . .
C13 C 0.4150(2) 0.29866(19) 0.7983(3) 0.0489(11) Uani 1 1 d . . .
H13 H 0.4441 0.3166 0.8420 0.059 Uiso 1 1 calc R . .
C21 C 0.33796(19) 0.07366(19) 0.6823(3) 0.0454(10) Uani 1 1 d . . .
H21 H 0.2994 0.0674 0.6457 0.054 Uiso 1 1 calc R . .
C22 C 0.36371(19) 0.03114(19) 0.7418(3) 0.0501(11) Uani 1 1 d . . .
H22 H 0.3472 -0.0104 0.7553 0.060 Uiso 1 1 calc R . .
C23 C 0.4196(2) 0.0616(2) 0.7789(3) 0.0498(11) Uani 1 1 d . . .
H23 H 0.4477 0.0432 0.8235 0.060 Uiso 1 1 calc R . .
C31 C 0.4440(2) 0.1893(2) 0.4882(3) 0.0624(13) Uani 1 1 d . . .
H31 H 0.4091 0.1918 0.4448 0.075 Uiso 1 1 calc R . .
C32 C 0.5112(2) 0.1861(2) 0.4721(3) 0.0806(15) Uani 1 1 d . . .
H32 H 0.5326 0.1860 0.4153 0.097 Uiso 1 1 calc R . .
C33 C 0.5422(2) 0.1829(2) 0.5546(3) 0.0620(12) Uani 1 1 d . . .
H33 H 0.5895 0.1801 0.5634 0.074 Uiso 1 1 calc R . .
C41 C 0.3380(2) 0.57182(18) 0.4985(3) 0.0450(11) Uani 1 1 d . . .
C42 C 0.39973(19) 0.60088(19) 0.5334(3) 0.0450(10) Uani 1 1 d . . .
C43 C 0.46143(19) 0.59073(18) 0.4893(3) 0.0427(10) Uani 1 1 d . . .
C44 C 0.46481(19) 0.55234(19) 0.4117(3) 0.0432(10) Uani 1 1 d . . .
C45 C 0.4030(2) 0.52560(19) 0.3734(3) 0.0454(11) Uani 1 1 d . . .
C46 C 0.3980(2) 0.6381(2) 0.6092(3) 0.0622(13) Uani 1 1 d . . .
H46 H 0.3564 0.6447 0.6390 0.075 Uiso 1 1 calc R . .
C47 C 0.4559(2) 0.6662(2) 0.6429(3) 0.0770(15) Uani 1 1 d . . .
H47 H 0.4534 0.6923 0.6949 0.092 Uiso 1 1 calc R . .
C48 C 0.5164(2) 0.6567(2) 0.6018(3) 0.0673(13) Uani 1 1 d . . .
H48 H 0.5558 0.6759 0.6258 0.081 Uiso 1 1 calc R . .
C49 C 0.5211(2) 0.6186(2) 0.5239(3) 0.0514(11) Uani 1 1 d . . .
C50 C 0.5826(2) 0.6073(2) 0.4791(3) 0.0557(12) Uani 1 1 d . . .
H50 H 0.6228 0.6264 0.5006 0.067 Uiso 1 1 calc R . .
C51 C 0.5846(2) 0.5696(2) 0.4057(3) 0.0567(12) Uani 1 1 d . . .
H51 H 0.6265 0.5625 0.3767 0.068 Uiso 1 1 calc R . .
C52 C 0.5265(2) 0.5409(2) 0.3717(3) 0.0528(12) Uani 1 1 d . . .
H52 H 0.5293 0.5135 0.3211 0.063 Uiso 1 1 calc R . .
N1 N 0.34251(15) 0.53942(14) 0.4171(2) 0.0427(8) Uani 1 1 d . . .
N11 N 0.42964(14) 0.24756(14) 0.7481(2) 0.0421(8) Uani 1 1 d . . .
N12 N 0.37526(14) 0.23939(14) 0.6939(2) 0.0371(8) Uani 1 1 d . . .
N21 N 0.42886(14) 0.11911(15) 0.7445(2) 0.0412(8) Uani 1 1 d . . .
N22 N 0.37725(14) 0.12665(15) 0.6846(2) 0.0385(8) Uani 1 1 d . . .
N31 N 0.49712(15) 0.18419(15) 0.61984(19) 0.0440(8) Uani 1 1 d . . .
N32 N 0.43619(15) 0.18837(15) 0.5782(2) 0.0426(8) Uani 1 1 d . . .
O1 O 0.30930(11) 0.24335(12) 0.52844(17) 0.0471(7) Uani 1 1 d . . .
O2 O 0.28376(13) 0.57600(13) 0.53680(19) 0.0590(8) Uani 1 1 d . . .
O3 O 0.40180(13) 0.49399(14) 0.30503(19) 0.0588(8) Uani 1 1 d . . .
B1A B 0.1423(4) 0.3184(4) 0.7456(6) 0.067(2) Uani 0.795(6) 1 d PD A 1
F1A F 0.1742(3) 0.2727(3) 0.6927(5) 0.0721(15) Uani 0.795(6) 1 d PD A 1
F2A F 0.1225(2) 0.36943(17) 0.6922(3) 0.1000(18) Uani 0.795(6) 1 d PD A 1
F3A F 0.0881(2) 0.2945(2) 0.7848(2) 0.1031(18) Uani 0.795(6) 1 d PD A 1
F4A F 0.1879(3) 0.3417(3) 0.8088(5) 0.132(3) Uani 0.795(6) 1 d PD A 1
B1B B 0.1522(12) 0.3335(12) 0.7433(18) 0.067(2) Uani 0.205(6) 1 d PD A 2
F1B F 0.1570(15) 0.2818(15) 0.686(2) 0.0721(15) Uani 0.205(6) 1 d PD A 2
F2B F 0.0881(10) 0.3570(12) 0.7523(17) 0.164(10) Uiso 0.205(6) 1 d PD A 2
F3B F 0.1674(10) 0.3155(9) 0.8249(14) 0.079(7) Uiso 0.205(6) 1 d PD A 2
F4B F 0.1981(7) 0.3816(7) 0.7267(9) 0.082(6) Uiso 0.205(6) 1 d PD A 2
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'
O O 0.0106 0.0060 '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
N11 Fe1 N11 92.74(17) . 3_656
N11 Fe1 N31 87.79(13) . .
N11 Fe1 N31 91.90(13) 3_656 .
N11 Fe1 N31 91.90(13) . 3_656
N11 Fe1 N31 87.79(13) 3_656 3_656
N31 Fe1 N31 179.55(19) . 3_656
N11 Fe1 N21 178.44(14) . 3_656
N11 Fe1 N21 87.36(12) 3_656 3_656
N31 Fe1 N21 93.76(13) . 3_656
N31 Fe1 N21 86.55(13) 3_656 3_656
N11 Fe1 N21 87.36(12) . .
N11 Fe1 N21 178.44(14) 3_656 .
N31 Fe1 N21 86.55(13) . .
N31 Fe1 N21 93.77(13) 3_656 .
N21 Fe1 N21 92.58(17) 3_656 .
N12 C1 N22 108.6(3) . .
N12 C1 N32 108.7(3) . .
N22 C1 N32 108.0(3) . .
N12 C1 C2 111.7(3) . .
N22 C1 C2 108.8(3) . .
N32 C1 C2 111.0(3) . .
O1 C2 C1 107.9(3) . .
O1 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O1 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
O1 C3 C4 104.8(3) . .
O1 C3 H3A 110.8 . .
C4 C3 H3A 110.8 . .
O1 C3 H3B 110.8 . .
C4 C3 H3B 110.8 . .
H3A C3 H3B 108.9 . .
C9 C4 C5 118.9(4) . .
C9 C4 C3 120.1(4) . .
C5 C4 C3 120.7(4) . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C7 C6 C5 121.7(4) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C8 118.2(4) . .
C6 C7 C10 120.8(4) . .
C8 C7 C10 121.0(4) . .
C9 C8 C7 120.8(4) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C4 C9 C8 120.8(4) . .
C4 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
N1 C10 C7 112.0(3) . .
N1 C10 H10A 109.2 . .
C7 C10 H10A 109.2 . .
N1 C10 H10B 109.2 . .
C7 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N12 C11 C12 106.8(3) . .
N12 C11 H11 126.6 . .
C12 C11 H11 126.6 . .
C11 C12 C13 106.4(4) . .
C11 C12 H12 126.8 . .
C13 C12 H12 126.8 . .
N11 C13 C12 110.5(4) . .
N11 C13 H13 124.7 . .
C12 C13 H13 124.7 . .
N22 C21 C22 107.6(3) . .
N22 C21 H21 126.2 . .
C22 C21 H21 126.2 . .
C21 C22 C23 105.1(4) . .
C21 C22 H22 127.4 . .
C23 C22 H22 127.4 . .
N21 C23 C22 111.8(4) . .
N21 C23 H23 124.1 . .
C22 C23 H23 124.1 . .
N32 C31 C32 106.8(4) . .
N32 C31 H31 126.6 . .
C32 C31 H31 126.6 . .
C31 C32 C33 106.3(4) . .
C31 C32 H32 126.8 . .
C33 C32 H32 126.8 . .
N31 C33 C32 110.9(4) . .
N31 C33 H33 124.6 . .
C32 C33 H33 124.6 . .
O2 C41 N1 119.9(4) . .
O2 C41 C42 122.7(4) . .
N1 C41 C42 117.4(4) . .
C46 C42 C43 119.5(4) . .
C46 C42 C41 120.6(4) . .
C43 C42 C41 119.9(4) . .
C42 C43 C44 120.8(4) . .
C42 C43 C49 119.6(4) . .
C44 C43 C49 119.6(4) . .
C52 C44 C43 119.7(4) . .
C52 C44 C45 120.4(4) . .
C43 C44 C45 119.9(4) . .
O3 C45 N1 119.2(4) . .
O3 C45 C44 123.5(4) . .
N1 C45 C44 117.3(4) . .
C42 C46 C47 121.3(4) . .
C42 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C48 C47 C46 120.3(4) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 120.8(4) . .
C47 C48 H48 119.6 . .
C49 C48 H48 119.6 . .
C50 C49 C48 122.9(4) . .
C50 C49 C43 118.7(4) . .
C48 C49 C43 118.4(4) . .
C51 C50 C49 120.6(4) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 121.4(4) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C44 C52 C51 120.0(4) . .
C44 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C41 N1 C45 124.2(3) . .
C41 N1 C10 118.6(3) . .
C45 N1 C10 117.1(3) . .
C13 N11 N12 105.2(3) . .
C13 N11 Fe1 134.4(3) . .
N12 N11 Fe1 119.8(2) . .
C11 N12 N11 111.0(3) . .
C11 N12 C1 130.6(3) . .
N11 N12 C1 118.3(3) . .
C23 N21 N22 104.8(3) . .
C23 N21 Fe1 135.5(3) . .
N22 N21 Fe1 119.2(2) . .
C21 N22 N21 110.7(3) . .
C21 N22 C1 131.4(3) . .
N21 N22 C1 117.8(3) . .
C33 N31 N32 105.3(3) . .
C33 N31 Fe1 135.8(3) . .
N32 N31 Fe1 118.9(2) . .
C31 N32 N31 110.7(3) . .
C31 N32 C1 130.5(3) . .
N31 N32 C1 118.6(3) . .
C2 O1 C3 112.0(3) . .
F3A B1A F2A 108.5(6) . .
F3A B1A F1A 111.2(7) . .
F2A B1A F1A 109.2(7) . .
F3A B1A F4A 111.0(7) . .
F2A B1A F4A 107.8(7) . .
F1A B1A F4A 109.1(6) . .
F3B B1B F2B 103(2) . .
F3B B1B F1B 110(2) . .
F2B B1B F1B 114(2) . .
F3B B1B F4B 103.0(17) . .
F2B B1B F4B 112(2) . .
F1B B1B F4B 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.931(3) .
Fe1 N11 1.931(3) 3_656
Fe1 N31 1.948(3) .
Fe1 N31 1.948(3) 3_656
Fe1 N21 1.957(3) 3_656
Fe1 N21 1.958(3) .
C1 N12 1.451(4) .
C1 N22 1.456(4) .
C1 N32 1.460(4) .
C1 C2 1.527(5) .
C2 O1 1.399(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.448(4) .
C3 C4 1.498(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.375(5) .
C4 C5 1.398(5) .
C5 C6 1.381(5) .
C5 H5 0.9500 .
C6 C7 1.375(5) .
C6 H6 0.9500 .
C7 C8 1.389(5) .
C7 C10 1.509(5) .
C8 C9 1.378(5) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 N1 1.494(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N12 1.357(4) .
C11 C12 1.360(5) .
C11 H11 0.9500 .
C12 C13 1.387(5) .
C12 H12 0.9500 .
C13 N11 1.338(4) .
C13 H13 0.9500 .
C21 N22 1.355(4) .
C21 C22 1.358(5) .
C21 H21 0.9500 .
C22 C23 1.395(5) .
C22 H22 0.9500 .
C23 N21 1.320(4) .
C23 H23 0.9500 .
C31 N32 1.355(4) .
C31 C32 1.358(5) .
C31 H31 0.9500 .
C32 C33 1.381(5) .
C32 H32 0.9500 .
C33 N31 1.324(4) .
C33 H33 0.9500 .
C41 O2 1.224(4) .
C41 N1 1.395(5) .
C41 C42 1.464(5) .
C42 C46 1.376(5) .
C42 C43 1.408(5) .
C43 C44 1.412(5) .
C43 C49 1.419(5) .
C44 C52 1.384(5) .
C44 C45 1.465(5) .
C45 O3 1.218(4) .
C45 N1 1.398(5) .
C46 C47 1.386(6) .
C46 H46 0.9500 .
C47 C48 1.363(5) .
C47 H47 0.9500 .
C48 C49 1.415(6) .
C48 H48 0.9500 .
C49 C50 1.412(5) .
C50 C51 1.352(5) .
C50 H50 0.9500 .
C51 C52 1.397(5) .
C51 H51 0.9500 .
C52 H52 0.9500 .
N11 N12 1.361(4) .
N21 N22 1.371(4) .
N31 N32 1.364(4) .
B1A F3A 1.322(9) .
B1A F2A 1.388(8) .
B1A F1A 1.393(7) .
B1A F4A 1.397(9) .
B1B F3B 1.31(2) .
B1B F2B 1.372(19) .
B1B F1B 1.380(17) .
B1B F4B 1.380(19) .
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
N12 C1 C2 O1 56.9(4) .
N22 C1 C2 O1 176.7(3) .
N32 C1 C2 O1 -64.6(4) .
O1 C3 C4 C9 -85.4(4) .
O1 C3 C4 C5 88.8(4) .
C9 C4 C5 C6 4.0(5) .
C3 C4 C5 C6 -170.2(3) .
C4 C5 C6 C7 -1.6(6) .
C5 C6 C7 C8 -1.6(6) .
C5 C6 C7 C10 177.0(3) .
C6 C7 C8 C9 2.4(5) .
C10 C7 C8 C9 -176.3(3) .
C5 C4 C9 C8 -3.3(5) .
C3 C4 C9 C8 171.0(3) .
C7 C8 C9 C4 0.1(6) .
C6 C7 C10 N1 -94.4(4) .
C8 C7 C10 N1 84.3(4) .
N12 C11 C12 C13 -0.9(4) .
C11 C12 C13 N11 -0.3(5) .
N22 C21 C22 C23 0.0(4) .
C21 C22 C23 N21 -0.6(5) .
N32 C31 C32 C33 0.3(6) .
C31 C32 C33 N31 -0.2(6) .
O2 C41 C42 C46 -4.2(6) .
N1 C41 C42 C46 174.4(4) .
O2 C41 C42 C43 175.8(4) .
N1 C41 C42 C43 -5.6(5) .
C46 C42 C43 C44 179.5(4) .
C41 C42 C43 C44 -0.4(5) .
C46 C42 C43 C49 0.5(6) .
C41 C42 C43 C49 -179.5(3) .
C42 C43 C44 C52 -177.3(4) .
C49 C43 C44 C52 1.7(5) .
C42 C43 C44 C45 3.5(5) .
C49 C43 C44 C45 -177.5(3) .
C52 C44 C45 O3 -1.8(6) .
C43 C44 C45 O3 177.4(4) .
C52 C44 C45 N1 -179.7(3) .
C43 C44 C45 N1 -0.5(5) .
C43 C42 C46 C47 0.3(6) .
C41 C42 C46 C47 -179.7(4) .
C42 C46 C47 C48 -0.9(7) .
C46 C47 C48 C49 0.5(7) .
C47 C48 C49 C50 -180.0(4) .
C47 C48 C49 C43 0.3(7) .
C42 C43 C49 C50 179.4(4) .
C44 C43 C49 C50 0.4(6) .
C42 C43 C49 C48 -0.8(6) .
C44 C43 C49 C48 -179.9(4) .
C48 C49 C50 C51 178.9(4) .
C43 C49 C50 C51 -1.4(6) .
C49 C50 C51 C52 0.3(6) .
C43 C44 C52 C51 -2.9(6) .
C45 C44 C52 C51 176.3(4) .
C50 C51 C52 C44 1.9(6) .
O2 C41 N1 C45 -172.3(3) .
C42 C41 N1 C45 9.0(5) .
O2 C41 N1 C10 5.1(5) .
C42 C41 N1 C10 -173.6(3) .
O3 C45 N1 C41 176.0(4) .
C44 C45 N1 C41 -6.1(5) .
O3 C45 N1 C10 -1.4(5) .
C44 C45 N1 C10 176.5(3) .
C7 C10 N1 C41 -95.0(4) .
C7 C10 N1 C45 82.5(4) .
C12 C13 N11 N12 1.4(4) .
C12 C13 N11 Fe1 -169.1(3) .
N11 Fe1 N11 C13 -52.4(3) 3_656
N31 Fe1 N11 C13 -144.2(4) .
N31 Fe1 N11 C13 35.5(4) 3_656
N21 Fe1 N11 C13 129.2(4) .
N11 Fe1 N11 N12 138.1(3) 3_656
N31 Fe1 N11 N12 46.3(3) .
N31 Fe1 N11 N12 -134.0(3) 3_656
N21 Fe1 N11 N12 -40.3(3) .
C12 C11 N12 N11 1.9(4) .
C12 C11 N12 C1 177.2(4) .
C13 N11 N12 C11 -2.1(4) .
Fe1 N11 N12 C11 170.2(2) .
C13 N11 N12 C1 -178.1(3) .
Fe1 N11 N12 C1 -5.8(4) .
N22 C1 N12 C11 -112.5(4) .
N32 C1 N12 C11 130.3(4) .
C2 C1 N12 C11 7.5(5) .
N22 C1 N12 N11 62.5(4) .
N32 C1 N12 N11 -54.7(4) .
C2 C1 N12 N11 -177.5(3) .
C22 C23 N21 N22 0.8(4) .
C22 C23 N21 Fe1 -170.3(3) .
N11 Fe1 N21 C23 -144.0(4) .
N31 Fe1 N21 C23 128.1(4) .
N31 Fe1 N21 C23 -52.3(4) 3_656
N21 Fe1 N21 C23 34.5(3) 3_656
N11 Fe1 N21 N22 45.9(3) .
N31 Fe1 N21 N22 -42.1(3) .
N31 Fe1 N21 N22 137.6(2) 3_656
N21 Fe1 N21 N22 -135.7(3) 3_656
C22 C21 N22 N21 0.5(4) .
C22 C21 N22 C1 176.9(3) .
C23 N21 N22 C21 -0.8(4) .
Fe1 N21 N22 C21 172.1(2) .
C23 N21 N22 C1 -177.7(3) .
Fe1 N21 N22 C1 -4.8(4) .
N12 C1 N22 C21 128.2(4) .
N32 C1 N22 C21 -114.2(4) .
C2 C1 N22 C21 6.4(5) .
N12 C1 N22 N21 -55.7(4) .
N32 C1 N22 N21 62.0(4) .
C2 C1 N22 N21 -177.4(3) .
C32 C33 N31 N32 -0.1(5) .
C32 C33 N31 Fe1 -178.1(3) .
N11 Fe1 N31 C33 138.3(4) .
N11 Fe1 N31 C33 45.6(4) 3_656
N21 Fe1 N31 C33 -41.9(4) 3_656
N21 Fe1 N31 C33 -134.2(4) .
N11 Fe1 N31 N32 -39.6(3) .
N11 Fe1 N31 N32 -132.3(3) 3_656
N21 Fe1 N31 N32 140.3(3) 3_656
N21 Fe1 N31 N32 47.9(3) .
C32 C31 N32 N31 -0.4(5) .
C32 C31 N32 C1 -174.4(4) .
C33 N31 N32 C31 0.3(4) .
Fe1 N31 N32 C31 178.7(3) .
C33 N31 N32 C1 175.1(3) .
Fe1 N31 N32 C1 -6.4(4) .
N12 C1 N32 C31 -124.5(4) .
N22 C1 N32 C31 117.9(4) .
C2 C1 N32 C31 -1.3(6) .
N12 C1 N32 N31 61.9(4) .
N22 C1 N32 N31 -55.7(4) .
C2 C1 N32 N31 -174.9(3) .
C1 C2 O1 C3 -173.2(3) .
C4 C3 O1 C2 171.7(3) .
