#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307880.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_4307880
loop_
_publ_author_name
'Kil Sik Min'
'Antonio DiPasquale'
'Arnold L. Rheingold'
'Joel S. Miller'
_publ_section_title
;
Room-Temperature Spin Crossover Observed for
[(TPyA)FeII(DBQ2-)FeII(TPyA)]2+ [TPyA = Tris(2-pyridylmethyl)amine; DBQ2-=
2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1048
_journal_page_last               1050
_journal_paper_doi               10.1021/ic062400e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C50 H54 Fe2 N8 O4, 2(B F4)'
_chemical_formula_sum            'C50 H54 B2 F8 Fe2 N8 O4'
_chemical_formula_weight         1116.33
_chemical_name_common            KS-129-03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.245(2)
_cell_length_b                   18.481(3)
_cell_length_c                   19.241(3)
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.31
_cell_volume                     5167.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12228
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1452P)²+10.6071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                8462
_reflns_number_total             12228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062400esi20061215_085039.cif
_cod_data_source_block           jsm134
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5167.4(14)
_cod_database_code               4307880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.28876(4) 0.23218(4) 0.40970(3) 0.0404(2) Uani 1 1 d . . .
Fe2 Fe 0.15153(4) 0.24046(3) 0.30052(3) 0.03602(19) Uani 1 1 d . . .
O1 O -0.1962(2) 0.16674(17) 0.39703(18) 0.0442(7) Uani 1 1 d . . .
O2 O -0.20704(19) 0.30186(16) 0.38732(16) 0.0368(6) Uani 1 1 d . . .
O3 O 0.07544(19) 0.30641(16) 0.33454(16) 0.0363(6) Uani 1 1 d . . .
O4 O 0.0563(2) 0.17373(16) 0.30623(16) 0.0403(7) Uani 1 1 d . . .
N1 N -0.3637(3) 0.1545(3) 0.4336(3) 0.0601(12) Uani 1 1 d . . .
N2 N -0.3819(3) 0.2975(3) 0.4224(2) 0.0487(10) Uani 1 1 d . . .
N3 N -0.3622(3) 0.2112(3) 0.3091(2) 0.0524(10) Uani 1 1 d . . .
N4 N -0.2310(3) 0.2371(3) 0.5150(2) 0.0514(10) Uani 1 1 d . . .
N5 N 0.2214(3) 0.1687(2) 0.2626(2) 0.0490(10) Uani 1 1 d . . .
N6 N 0.2470(3) 0.3081(2) 0.2965(2) 0.0443(9) Uani 1 1 d . . .
N7 N 0.2250(3) 0.2038(2) 0.3957(2) 0.0452(9) Uani 1 1 d . . .
N8 N 0.0907(2) 0.2608(2) 0.1975(2) 0.0384(8) Uani 1 1 d . . .
C1 C -0.4497(4) 0.1853(4) 0.4433(4) 0.0700(18) Uani 1 1 d . . .
H1A H -0.4562 0.1682 0.4897 0.084 Uiso 1 1 calc R . .
H1B H -0.5027 0.1675 0.4041 0.084 Uiso 1 1 calc R . .
C2 C -0.4501(3) 0.2661(4) 0.4426(3) 0.0591(15) Uani 1 1 d . . .
C3 C -0.5157(4) 0.3064(5) 0.4607(4) 0.081(2) Uani 1 1 d . . .
H3A H -0.5625 0.2836 0.4752 0.097 Uiso 1 1 calc R . .
C4 C -0.5121(5) 0.3806(6) 0.4575(5) 0.094(3) Uani 1 1 d . . .
H4A H -0.5563 0.4092 0.4696 0.112 Uiso 1 1 calc R . .
C5 C -0.4432(5) 0.4119(4) 0.4363(4) 0.085(2) Uani 1 1 d . . .
H5A H -0.4399 0.4626 0.4333 0.102 Uiso 1 1 calc R . .
C6 C -0.3792(4) 0.3696(4) 0.4195(3) 0.0608(14) Uani 1 1 d . . .
H6A H -0.3317 0.3919 0.4054 0.073 Uiso 1 1 calc R . .
C7 C -0.3831(5) 0.1029(4) 0.3723(4) 0.0771(19) Uani 1 1 d . . .
H7A H -0.4352 0.0719 0.3722 0.093 Uiso 1 1 calc R . .
H7B H -0.3293 0.0722 0.3766 0.093 Uiso 1 1 calc R . .
C8 C -0.4058(4) 0.1472(4) 0.3022(3) 0.0659(16) Uani 1 1 d . . .
C9 C -0.4637(5) 0.1229(5) 0.2366(4) 0.088(2) Uani 1 1 d . . .
H9A H -0.4941 0.0781 0.2332 0.105 Uiso 1 1 calc R . .
C10 C -0.4755(5) 0.1660(6) 0.1767(4) 0.104(3) Uani 1 1 d . . .
H10A H -0.5152 0.1514 0.1313 0.125 Uiso 1 1 calc R . .
C11 C -0.4298(5) 0.2303(5) 0.1829(3) 0.087(2) Uani 1 1 d . . .
H11A H -0.4359 0.2591 0.1414 0.105 Uiso 1 1 calc R . .
C12 C -0.3745(4) 0.2526(4) 0.2503(3) 0.0610(15) Uani 1 1 d . . .
H12A H -0.3450 0.2978 0.2547 0.073 Uiso 1 1 calc R . .
C13 C -0.3039(4) 0.1210(4) 0.5020(4) 0.0750(19) Uani 1 1 d . . .
H13A H -0.2602 0.0875 0.4909 0.090 Uiso 1 1 calc R . .
H13B H -0.3416 0.0939 0.5263 0.090 Uiso 1 1 calc R . .
C14 C -0.2531(4) 0.1805(4) 0.5508(3) 0.0652(16) Uani 1 1 d . . .
C15 C -0.2284(4) 0.1781(5) 0.6261(3) 0.086(2) Uani 1 1 d . . .
H15A H -0.2446 0.1382 0.6500 0.103 Uiso 1 1 calc R . .
C16 C -0.1796(5) 0.2352(6) 0.6654(4) 0.097(3) Uani 1 1 d . . .
H16A H -0.1628 0.2352 0.7166 0.117 Uiso 1 1 calc R . .
C17 C -0.1561(4) 0.2912(5) 0.6293(3) 0.077(2) Uani 1 1 d . . .
H17A H -0.1216 0.3300 0.6555 0.093 Uiso 1 1 calc R . .
C18 C -0.1831(3) 0.2913(4) 0.5540(3) 0.0580(14) Uani 1 1 d . . .
H18A H -0.1671 0.3309 0.5295 0.070 Uiso 1 1 calc R . .
C19 C -0.1325(3) 0.1947(2) 0.3760(2) 0.0327(8) Uani 1 1 d . . .
C20 C -0.1351(3) 0.2769(2) 0.37525(19) 0.0299(8) Uani 1 1 d . . .
C21 C -0.0645(3) 0.3192(2) 0.36466(19) 0.0293(8) Uani 1 1 d . . .
C22 C 0.0037(3) 0.2800(2) 0.3457(2) 0.0297(8) Uani 1 1 d . . .
C23 C -0.0030(3) 0.1983(2) 0.3343(2) 0.0323(8) Uani 1 1 d . . .
C24 C -0.0666(3) 0.1559(2) 0.3545(2) 0.0355(9) Uani 1 1 d . . .
C25 C -0.0677(3) 0.4023(2) 0.3697(2) 0.0357(9) Uani 1 1 d . . .
C26 C -0.1484(4) 0.4296(3) 0.3064(3) 0.0631(15) Uani 1 1 d . . .
H26A H -0.2031 0.4016 0.3041 0.095 Uiso 1 1 calc R . .
H26B H -0.1337 0.4242 0.2610 0.095 Uiso 1 1 calc R . .
H26C H -0.1595 0.4802 0.3140 0.095 Uiso 1 1 calc R . .
C27 C 0.0201(4) 0.4402(3) 0.3671(4) 0.0581(14) Uani 1 1 d . . .
H27A H 0.0709 0.4257 0.4089 0.087 Uiso 1 1 calc R . .
H27B H 0.0118 0.4922 0.3682 0.087 Uiso 1 1 calc R . .
H27C H 0.0335 0.4269 0.3226 0.087 Uiso 1 1 calc R . .
C28 C -0.0831(4) 0.4253(3) 0.4421(3) 0.0507(12) Uani 1 1 d . . .
H28A H -0.1444 0.4112 0.4419 0.076 Uiso 1 1 calc R . .
H28B H -0.0766 0.4774 0.4475 0.076 Uiso 1 1 calc R . .
H28C H -0.0379 0.4018 0.4824 0.076 Uiso 1 1 calc R . .
C29 C -0.0627(4) 0.0729(3) 0.3521(3) 0.0513(12) Uani 1 1 d . . .
C30 C -0.0851(12) 0.0481(4) 0.2757(6) 0.192(7) Uani 1 1 d . . .
H30A H -0.0642 -0.0014 0.2747 0.287 Uiso 1 1 calc R . .
H30B H -0.0545 0.0790 0.2494 0.287 Uiso 1 1 calc R . .
H30C H -0.1511 0.0504 0.2529 0.287 Uiso 1 1 calc R . .
C31 C -0.1157(11) 0.0349(4) 0.3934(8) 0.189(7) Uani 1 1 d . . .
H31A H -0.0996 -0.0160 0.3971 0.283 Uiso 1 1 calc R . .
H31B H -0.1810 0.0402 0.3684 0.283 Uiso 1 1 calc R . .
H31C H -0.1016 0.0556 0.4419 0.283 Uiso 1 1 calc R . .
C32 C 0.0352(7) 0.0480(5) 0.3923(10) 0.204(8) Uani 1 1 d . . .
H32A H 0.0331 0.0093 0.4257 0.306 Uiso 1 1 calc R . .
H32B H 0.0701 0.0883 0.4193 0.306 Uiso 1 1 calc R . .
H32C H 0.0646 0.0307 0.3572 0.306 Uiso 1 1 calc R . .
C33 C 0.3072(4) 0.2024(3) 0.2546(3) 0.0591(14) Uani 1 1 d . . .
H33A H 0.3609 0.1797 0.2892 0.071 Uiso 1 1 calc R . .
H33B H 0.3104 0.1932 0.2053 0.071 Uiso 1 1 calc R . .
C34 C 0.3106(3) 0.2820(3) 0.2678(3) 0.0538(13) Uani 1 1 d . . .
C35 C 0.3757(4) 0.3263(5) 0.2543(4) 0.077(2) Uani 1 1 d . . .
H35A H 0.4187 0.3072 0.2330 0.092 Uiso 1 1 calc R . .
C36 C 0.3781(5) 0.3980(5) 0.2716(5) 0.090(2) Uani 1 1 d . . .
H36A H 0.4229 0.4288 0.2632 0.107 Uiso 1 1 calc R . .
C37 C 0.3137(5) 0.4243(4) 0.3017(4) 0.0797(19) Uani 1 1 d . . .
H37A H 0.3137 0.4735 0.3139 0.096 Uiso 1 1 calc R . .
C38 C 0.2491(4) 0.3782(3) 0.3139(3) 0.0576(13) Uani 1 1 d . . .
H38A H 0.2055 0.3964 0.3349 0.069 Uiso 1 1 calc R . .
C39 C 0.2433(4) 0.1081(3) 0.3163(3) 0.0599(14) Uani 1 1 d . . .
H39A H 0.2957 0.0802 0.3113 0.072 Uiso 1 1 calc R . .
H39B H 0.1903 0.0755 0.3078 0.072 Uiso 1 1 calc R . .
C40 C 0.2662(4) 0.1404(3) 0.3918(3) 0.0540(13) Uani 1 1 d . . .
C41 C 0.3213(4) 0.1060(4) 0.4535(3) 0.0676(17) Uani 1 1 d . . .
H41A H 0.3511 0.0623 0.4497 0.081 Uiso 1 1 calc R . .
C42 C 0.3317(5) 0.1370(4) 0.5208(3) 0.079(2) Uani 1 1 d . . .
H42A H 0.3678 0.1142 0.5636 0.095 Uiso 1 1 calc R . .
C43 C 0.2886(4) 0.2021(4) 0.5246(3) 0.0681(17) Uani 1 1 d . . .
H43A H 0.2945 0.2240 0.5699 0.082 Uiso 1 1 calc R . .
C44 C 0.2367(4) 0.2342(3) 0.4609(3) 0.0522(12) Uani 1 1 d . . .
H44A H 0.2086 0.2790 0.4633 0.063 Uiso 1 1 calc R . .
C45 C 0.1581(4) 0.1452(3) 0.1912(3) 0.0503(12) Uani 1 1 d . . .
H45A H 0.1141 0.1097 0.1987 0.060 Uiso 1 1 calc R . .
H45B H 0.1931 0.1225 0.1618 0.060 Uiso 1 1 calc R . .
C46 C 0.1079(3) 0.2107(3) 0.1525(2) 0.0435(10) Uani 1 1 d . . .
C47 C 0.0803(4) 0.2202(3) 0.0777(3) 0.0533(12) Uani 1 1 d . . .
H47A H 0.0946 0.1854 0.0472 0.064 Uiso 1 1 calc R . .
C48 C 0.0319(4) 0.2810(3) 0.0488(3) 0.0597(14) Uani 1 1 d . . .
H48A H 0.0127 0.2885 -0.0019 0.072 Uiso 1 1 calc R . .
C49 C 0.0118(4) 0.3308(3) 0.0940(3) 0.0551(13) Uani 1 1 d . . .
H49A H -0.0225 0.3724 0.0747 0.066 Uiso 1 1 calc R . .
C50 C 0.0426(3) 0.3195(3) 0.1687(3) 0.0439(10) Uani 1 1 d . . .
H50A H 0.0293 0.3542 0.1998 0.053 Uiso 1 1 calc R . .
B1 B -0.2823(5) 0.5802(4) 0.4480(5) 0.075(2) Uani 1 1 d D . .
B2 B 0.5640(4) 0.4479(4) 0.1468(4) 0.0657(18) Uani 1 1 d D . .
F1 F -0.3114(8) 0.5404(6) 0.3836(6) 0.101(3) Uiso 0.512(8) 1 d PD A 1
F2 F -0.2859(11) 0.5383(9) 0.5101(8) 0.169(6) Uiso 0.512(8) 1 d PD A 1
F3 F -0.1885(9) 0.5849(9) 0.4658(9) 0.135(6) Uiso 0.512(8) 1 d PD A 1
F4 F -0.3527(10) 0.6194(8) 0.4508(9) 0.167(6) Uiso 0.512(8) 1 d PD A 1
F1A F -0.2751(14) 0.5388(8) 0.4143(11) 0.210(10) Uiso 0.488(8) 1 d PD A 2
F2A F -0.3075(13) 0.5907(11) 0.4954(9) 0.196(8) Uiso 0.488(8) 1 d PD A 2
F3A F -0.1982(6) 0.6062(7) 0.4705(6) 0.086(3) Uiso 0.488(8) 1 d PD A 2
F4A F -0.3039(7) 0.6461(5) 0.4142(5) 0.106(3) Uiso 0.488(8) 1 d PD A 2
F5 F 0.5713(8) 0.5225(7) 0.1507(6) 0.135(5) Uiso 0.512(8) 1 d PD A 3
F6 F 0.5446(13) 0.4244(13) 0.0791(9) 0.194(7) Uiso 0.512(8) 1 d PD A 3
F7 F 0.6441(8) 0.4269(7) 0.1960(7) 0.130(4) Uiso 0.512(8) 1 d PD A 3
F8 F 0.4894(6) 0.4417(4) 0.1700(5) 0.078(2) Uiso 0.512(8) 1 d PD A 3
F5A F 0.5239(8) 0.4833(8) 0.0813(7) 0.132(5) Uiso 0.488(8) 1 d PD A 4
F6A F 0.5516(8) 0.3780(6) 0.1085(7) 0.113(4) Uiso 0.488(8) 1 d PD A 4
F7A F 0.6537(7) 0.4489(7) 0.1568(7) 0.115(4) Uiso 0.488(8) 1 d PD A 4
F8A F 0.5389(16) 0.4161(12) 0.1964(11) 0.218(9) Uiso 0.488(8) 1 d PD A 4
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
_geom_angle_publ_flag
O2 Fe1 O1 81.01(13) . . ?
O2 Fe1 N2 99.22(16) . . ?
O1 Fe1 N2 179.76(16) . . ?
O2 Fe1 N4 94.69(15) . . ?
O1 Fe1 N4 92.44(17) . . ?
N2 Fe1 N4 87.61(18) . . ?
O2 Fe1 N3 97.26(16) . . ?
O1 Fe1 N3 88.45(17) . . ?
N2 Fe1 N3 91.45(18) . . ?
N4 Fe1 N3 168.01(18) . . ?
O2 Fe1 N1 174.93(18) . . ?
O1 Fe1 N1 94.03(18) . . ?
N2 Fe1 N1 85.7(2) . . ?
N4 Fe1 N1 84.46(19) . . ?
N3 Fe1 N1 83.55(19) . . ?
O3 Fe2 O4 81.08(12) . . ?
O3 Fe2 N6 98.17(15) . . ?
O4 Fe2 N6 178.96(15) . . ?
O3 Fe2 N8 94.18(14) . . ?
O4 Fe2 N8 92.65(15) . . ?
N6 Fe2 N8 88.12(16) . . ?
O3 Fe2 N7 97.73(15) . . ?
O4 Fe2 N7 87.32(15) . . ?
N6 Fe2 N7 92.07(17) . . ?
N8 Fe2 N7 167.94(16) . . ?
O3 Fe2 N5 175.89(16) . . ?
O4 Fe2 N5 95.23(16) . . ?
N6 Fe2 N5 85.54(18) . . ?
N8 Fe2 N5 84.15(16) . . ?
N7 Fe2 N5 83.84(17) . . ?
C19 O1 Fe1 116.4(3) . . ?
C20 O2 Fe1 116.6(3) . . ?
C22 O3 Fe2 116.7(3) . . ?
C23 O4 Fe2 116.1(3) . . ?
C7 N1 C13 111.1(6) . . ?
C7 N1 C1 112.0(5) . . ?
C13 N1 C1 111.9(5) . . ?
C7 N1 Fe1 105.9(3) . . ?
C13 N1 Fe1 105.4(3) . . ?
C1 N1 Fe1 110.1(4) . . ?
C6 N2 C2 118.6(5) . . ?
C6 N2 Fe1 125.7(3) . . ?
C2 N2 Fe1 115.3(4) . . ?
C12 N3 C8 118.9(5) . . ?
C12 N3 Fe1 128.2(4) . . ?
C8 N3 Fe1 113.0(4) . . ?
C18 N4 C14 118.4(5) . . ?
C18 N4 Fe1 128.2(4) . . ?
C14 N4 Fe1 113.0(4) . . ?
C45 N5 C39 111.5(4) . . ?
C45 N5 C33 111.7(4) . . ?
C39 N5 C33 111.3(4) . . ?
C45 N5 Fe2 105.5(3) . . ?
C39 N5 Fe2 106.3(3) . . ?
C33 N5 Fe2 110.2(3) . . ?
C38 N6 C34 119.0(5) . . ?
C38 N6 Fe2 125.2(3) . . ?
C34 N6 Fe2 115.5(4) . . ?
C44 N7 C40 119.2(4) . . ?
C44 N7 Fe2 127.5(4) . . ?
C40 N7 Fe2 113.3(3) . . ?
C50 N8 C46 118.9(4) . . ?
C50 N8 Fe2 127.7(3) . . ?
C46 N8 Fe2 113.2(3) . . ?
N1 C1 C2 112.5(4) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C3 121.6(6) . . ?
N2 C2 C1 115.5(5) . . ?
C3 C2 C1 122.8(6) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
N2 C6 C5 121.9(6) . . ?
N2 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
N1 C7 C8 107.3(5) . . ?
N1 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N1 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N3 C8 C9 122.7(7) . . ?
N3 C8 C7 114.3(5) . . ?
C9 C8 C7 123.0(6) . . ?
C10 C9 C8 117.7(7) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
N3 C12 C11 121.1(7) . . ?
N3 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
N1 C13 C14 108.1(5) . . ?
N1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N4 C14 C15 122.0(7) . . ?
N4 C14 C13 114.2(5) . . ?
C15 C14 C13 123.8(6) . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
N4 C18 C17 121.9(6) . . ?
N4 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
O1 C19 C24 125.1(4) . . ?
O1 C19 C20 112.9(4) . . ?
C24 C19 C20 122.0(3) . . ?
O2 C20 C21 124.6(4) . . ?
O2 C20 C19 112.5(3) . . ?
C21 C20 C19 122.9(4) . . ?
C20 C21 C22 114.5(4) . . ?
C20 C21 C25 120.6(3) . . ?
C22 C21 C25 124.8(3) . . ?
O3 C22 C21 126.0(4) . . ?
O3 C22 C23 112.3(3) . . ?
C21 C22 C23 121.7(3) . . ?
O4 C23 C24 124.3(4) . . ?
O4 C23 C22 112.9(3) . . ?
C24 C23 C22 122.7(4) . . ?
C23 C24 C19 114.8(4) . . ?
C23 C24 C29 121.2(4) . . ?
C19 C24 C29 124.0(4) . . ?
C27 C25 C26 108.9(4) . . ?
C27 C25 C28 106.1(4) . . ?
C26 C25 C28 108.8(4) . . ?
C27 C25 C21 114.3(4) . . ?
C26 C25 C21 108.1(4) . . ?
C28 C25 C21 110.4(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 112.9(8) . . ?
C31 C29 C32 101.3(9) . . ?
C30 C29 C32 107.8(10) . . ?
C31 C29 C24 115.3(5) . . ?
C30 C29 C24 109.8(5) . . ?
C32 C29 C24 109.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 112.2(4) . . ?
C34 C33 H33A 109.2 . . ?
N5 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N5 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N6 C34 C35 121.3(6) . . ?
N6 C34 C33 115.6(5) . . ?
C35 C34 C33 123.1(5) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 118.5(6) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
C36 C37 C38 119.6(7) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
N6 C38 C37 121.5(6) . . ?
N6 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
N5 C39 C40 107.8(4) . . ?
N5 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
N5 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.5 . . ?
N7 C40 C41 121.7(5) . . ?
N7 C40 C39 115.1(4) . . ?
C41 C40 C39 123.1(5) . . ?
C42 C41 C40 118.8(6) . . ?
C42 C41 H41A 120.6 . . ?
C40 C41 H41A 120.6 . . ?
C41 C42 C43 119.3(5) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C44 C43 C42 118.8(6) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
N7 C44 C43 122.2(6) . . ?
N7 C44 H44A 118.9 . . ?
C43 C44 H44A 118.9 . . ?
N5 C45 C46 108.2(4) . . ?
N5 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
N5 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
N8 C46 C47 121.6(5) . . ?
N8 C46 C45 113.9(4) . . ?
C47 C46 C45 124.5(4) . . ?
C48 C47 C46 118.9(5) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 119.2(5) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
N8 C50 C49 121.7(5) . . ?
N8 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
F1A B1 F2A 140.9(16) . . ?
F1A B1 F4 133.0(16) . . ?
F2A B1 F4 51.5(11) . . ?
F1A B1 F3A 101.5(12) . . ?
F2A B1 F3A 102.2(12) . . ?
F4 B1 F3A 121.0(11) . . ?
F1A B1 F3 84.4(13) . . ?
F2A B1 F3 112.2(15) . . ?
F4 B1 F3 139.7(12) . . ?
F3A B1 F3 18.7(9) . . ?
F1A B1 F4A 114.7(14) . . ?
F2A B1 F4A 98.2(12) . . ?
F4 B1 F4A 56.4(8) . . ?
F3A B1 F4A 84.4(8) . . ?
F3 B1 F4A 98.4(10) . . ?
F1A B1 F1 27.6(12) . . ?
F2A B1 F1 136.7(12) . . ?
F4 B1 F1 106.5(10) . . ?
F3A B1 F1 120.2(8) . . ?
F3 B1 F1 106.5(10) . . ?
F4A B1 F1 94.7(8) . . ?
F1A B1 F2 99.2(15) . . ?
F2A B1 F2 45.6(11) . . ?
F4 B1 F2 91.5(11) . . ?
F3A B1 F2 101.6(10) . . ?
F3 B1 F2 97.2(11) . . ?
F4A B1 F2 143.7(9) . . ?
F1 B1 F2 111.8(10) . . ?
F8A B2 F6 124.1(16) . . ?
F8A B2 F7A 115.5(14) . . ?
F6 B2 F7A 93.5(11) . . ?
F8A B2 F8 40.3(11) . . ?
F6 B2 F8 109.9(10) . . ?
F7A B2 F8 153.3(9) . . ?
F8A B2 F7 75.9(12) . . ?
F6 B2 F7 118.8(12) . . ?
F7A B2 F7 39.6(6) . . ?
F8 B2 F7 114.6(9) . . ?
F8A B2 F5 117.2(13) . . ?
F6 B2 F5 111.8(12) . . ?
F7A B2 F5 85.1(8) . . ?
F8 B2 F5 97.5(7) . . ?
F7 B2 F5 101.9(9) . . ?
F8A B2 F5A 138.5(14) . . ?
F6 B2 F5A 49.6(10) . . ?
F7A B2 F5A 106.0(9) . . ?
F8 B2 F5A 99.1(8) . . ?
F7 B2 F5A 145.6(10) . . ?
F5 B2 F5A 65.5(8) . . ?
F8A B2 F6A 87.1(12) . . ?
F6 B2 F6A 42.2(10) . . ?
F7A B2 F6A 93.2(8) . . ?
F8 B2 F6A 95.7(7) . . ?
F7 B2 F6A 92.9(8) . . ?
F5 B2 F6A 153.9(9) . . ?
F5A B2 F6A 90.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.929(3) . ?
Fe1 O1 1.929(3) . ?
Fe1 N2 1.934(4) . ?
Fe1 N4 1.953(4) . ?
Fe1 N3 1.959(4) . ?
Fe1 N1 1.973(4) . ?
Fe2 O3 1.928(3) . ?
Fe2 O4 1.933(3) . ?
Fe2 N6 1.938(4) . ?
Fe2 N8 1.955(4) . ?
Fe2 N7 1.957(4) . ?
Fe2 N5 1.973(4) . ?
O1 C19 1.269(5) . ?
O2 C20 1.275(5) . ?
O3 C22 1.273(5) . ?
O4 C23 1.269(5) . ?
N1 C7 1.474(8) . ?
N1 C13 1.491(8) . ?
N1 C1 1.492(8) . ?
N2 C6 1.336(8) . ?
N2 C2 1.347(6) . ?
N3 C12 1.333(8) . ?
N3 C8 1.344(7) . ?
N4 C18 1.330(7) . ?
N4 C14 1.349(7) . ?
N5 C45 1.486(6) . ?
N5 C39 1.493(6) . ?
N5 C33 1.498(7) . ?
N6 C38 1.336(7) . ?
N6 C34 1.341(6) . ?
N7 C44 1.337(6) . ?
N7 C40 1.341(7) . ?
N8 C50 1.332(6) . ?
N8 C46 1.346(6) . ?
C1 C2 1.493(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.374(9) . ?
C3 C4 1.374(12) . ?
C3 H3A 0.9400 . ?
C4 C5 1.365(10) . ?
C4 H4A 0.9400 . ?
C5 C6 1.364(8) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 C8 1.525(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.379(8) . ?
C9 C10 1.368(12) . ?
C9 H9A 0.9400 . ?
C10 C11 1.364(12) . ?
C10 H10A 0.9400 . ?
C11 C12 1.379(8) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.501(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.382(8) . ?
C15 C16 1.378(12) . ?
C15 H15A 0.9400 . ?
C16 C17 1.354(11) . ?
C16 H16A 0.9400 . ?
C17 C18 1.383(8) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C24 1.395(6) . ?
C19 C20 1.519(6) . ?
C20 C21 1.394(5) . ?
C21 C22 1.403(5) . ?
C21 C25 1.541(6) . ?
C22 C23 1.525(5) . ?
C23 C24 1.390(6) . ?
C24 C29 1.536(6) . ?
C25 C27 1.525(6) . ?
C25 C26 1.532(6) . ?
C25 C28 1.541(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C31 1.471(9) . ?
C29 C30 1.478(10) . ?
C29 C32 1.529(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.492(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.371(9) . ?
C35 C36 1.365(11) . ?
C35 H35A 0.9400 . ?
C36 C37 1.369(10) . ?
C36 H36A 0.9400 . ?
C37 C38 1.374(8) . ?
C37 H37A 0.9400 . ?
C38 H38A 0.9400 . ?
C39 C40 1.510(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.386(7) . ?
C41 C42 1.380(9) . ?
C41 H41A 0.9400 . ?
C42 C43 1.383(10) . ?
C42 H42A 0.9400 . ?
C43 C44 1.376(7) . ?
C43 H43A 0.9400 . ?
C44 H44A 0.9400 . ?
C45 C46 1.504(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.384(7) . ?
C47 C48 1.367(8) . ?
C47 H47A 0.9400 . ?
C48 C49 1.363(8) . ?
C48 H48A 0.9400 . ?
C49 C50 1.386(7) . ?
C49 H49A 0.9400 . ?
C50 H50A 0.9400 . ?
B1 F1A 1.029(13) . ?
B1 F2A 1.109(12) . ?
B1 F4 1.310(13) . ?
B1 F3A 1.315(11) . ?
B1 F3 1.369(13) . ?
B1 F4A 1.372(11) . ?
B1 F1 1.393(12) . ?
B1 F2 1.440(14) . ?
B2 F8A 1.272(16) . ?
B2 F6 1.319(14) . ?
B2 F7A 1.323(11) . ?
B2 F8 1.345(9) . ?
B2 F7 1.356(12) . ?
B2 F5 1.384(13) . ?
B2 F5A 1.388(12) . ?
B2 F6A 1.471(12) . ?
