#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101678.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_4101678
loop_
_publ_author_name
'Ni, Zhaoping'
'Shores, Matthew P'
_publ_section_title
;
 Magnetic observation of anion binding in iron coordination complexes:
 toward spin-switching chemosensors.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              32
_journal_page_last               33
_journal_paper_doi               10.1021/ja807379a
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C24 H42 Fe N12, 2(C24 H20 B)'
_chemical_formula_sum            'C72 H82 B2 Fe N12'
_chemical_formula_weight         1192.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 113.5030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0365(5)
_cell_length_b                   11.1259(2)
_cell_length_c                   24.5183(5)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.59
_cell_volume                     6263.1(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47579
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.107(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         22583
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0343
_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)+(0.0563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                20443
_reflns_number_total             22583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807379a_si_002.cif
_cod_data_source_block           708760
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4101678
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'
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 0.084263(7) 0.229526(14) 0.405043(7) 0.01417(4) Uani 1 1 d . . .
N1 N 0.02394(5) 0.08273(10) 0.37866(4) 0.01596(18) Uani 1 1 d . . .
N2 N -0.03073(5) -0.04732(10) 0.41239(5) 0.0196(2) Uani 1 1 d . . .
H2A H -0.0426 -0.0635 0.4409 0.023 Uiso 1 1 calc R . .
N3 N 0.02176(5) 0.05544(10) 0.52283(4) 0.01748(19) Uani 1 1 d . . .
H3A H 0.0024 -0.0127 0.5174 0.021 Uiso 1 1 calc R . .
N4 N 0.05672(5) 0.20966(10) 0.47885(5) 0.0173(2) Uani 1 1 d . . .
N5 N 0.15862(5) 0.10819(9) 0.44911(5) 0.01597(18) Uani 1 1 d . . .
N6 N 0.26056(5) 0.11071(10) 0.47513(5) 0.0197(2) Uani 1 1 d . . .
H6A H 0.2930 0.1524 0.4908 0.024 Uiso 1 1 calc R . .
N7 N 0.25667(5) 0.34841(11) 0.51211(5) 0.0209(2) Uani 1 1 d . . .
H7A H 0.2884 0.3049 0.5290 0.025 Uiso 1 1 calc R . .
N8 N 0.15676(5) 0.34606(9) 0.45082(5) 0.01657(18) Uani 1 1 d . . .
N9 N 0.10027(5) 0.22874(10) 0.32416(5) 0.01643(19) Uani 1 1 d . . .
N10 N 0.08846(5) 0.35963(10) 0.24455(5) 0.0189(2) Uani 1 1 d . . .
H10A H 0.0671 0.4170 0.2213 0.023 Uiso 1 1 calc R . .
N11 N -0.01608(5) 0.43120(12) 0.25094(5) 0.0254(2) Uani 1 1 d . . .
H11A H -0.0142 0.4280 0.2159 0.030 Uiso 1 1 calc R . .
N12 N 0.02700(5) 0.37005(10) 0.35107(5) 0.01797(19) Uani 1 1 d . . .
B1 B 0.23856(6) 0.71325(12) 0.26338(6) 0.0150(2) Uani 1 1 d . . .
B2 B 0.94514(6) 0.29231(13) 0.05330(6) 0.0166(2) Uani 1 1 d . . .
C1 C 0.00047(6) 0.02639(12) 0.31986(5) 0.0206(2) Uani 1 1 d . . .
H1A H 0.0298 -0.0301 0.3171 0.025 Uiso 1 1 calc R . .
H1B H -0.0062 0.0894 0.2893 0.025 Uiso 1 1 calc R . .
C2 C -0.05608(6) -0.04133(14) 0.30623(6) 0.0245(3) Uani 1 1 d . . .
H2B H -0.0884 0.0166 0.2980 0.029 Uiso 1 1 calc R . .
H2C H -0.0650 -0.0917 0.2704 0.029 Uiso 1 1 calc R . .
C3 C -0.05102(7) -0.12034(14) 0.35855(6) 0.0267(3) Uani 1 1 d . . .
H3B H -0.0894 -0.1560 0.3517 0.032 Uiso 1 1 calc R . .
H3C H -0.0232 -0.1866 0.3629 0.032 Uiso 1 1 calc R . .
C4 C 0.00611(5) 0.04475(11) 0.41857(5) 0.01405(19) Uani 1 1 d . . .
C5 C 0.03045(5) 0.10869(11) 0.47729(5) 0.01414(19) Uani 1 1 d . . .
C6 C 0.04519(7) 0.11369(12) 0.58114(5) 0.0223(3) Uani 1 1 d . . .
H6B H 0.0538 0.0525 0.6128 0.027 Uiso 1 1 calc R . .
H6C H 0.0162 0.1706 0.5843 0.027 Uiso 1 1 calc R . .
C7 C 0.10030(7) 0.18036(13) 0.58861(6) 0.0236(3) Uani 1 1 d . . .
H7B H 0.1305 0.1228 0.5887 0.028 Uiso 1 1 calc R . .
H7C H 0.1154 0.2244 0.6269 0.028 Uiso 1 1 calc R . .
C8 C 0.08617(7) 0.26828(12) 0.53716(6) 0.0242(3) Uani 1 1 d . . .
H8A H 0.0608 0.3328 0.5413 0.029 Uiso 1 1 calc R . .
H8B H 0.1227 0.3059 0.5390 0.029 Uiso 1 1 calc R . .
C9 C 0.15649(6) -0.02235(11) 0.44033(6) 0.0193(2) Uani 1 1 d . . .
H9A H 0.1425 -0.0397 0.3973 0.023 Uiso 1 1 calc R . .
H9B H 0.1282 -0.0574 0.4548 0.023 Uiso 1 1 calc R . .
C10 C 0.21555(6) -0.08202(12) 0.47266(6) 0.0224(2) Uani 1 1 d . . .
H10B H 0.2261 -0.0806 0.5161 0.027 Uiso 1 1 calc R . .
H10C H 0.2137 -0.1669 0.4600 0.027 Uiso 1 1 calc R . .
C11 C 0.26131(6) -0.01528(12) 0.45839(7) 0.0231(2) Uani 1 1 d . . .
H11B H 0.3003 -0.0506 0.4809 0.028 Uiso 1 1 calc R . .
H11C H 0.2525 -0.0215 0.4154 0.028 Uiso 1 1 calc R . .
C12 C 0.20826(5) 0.16154(11) 0.46585(5) 0.01495(19) Uani 1 1 d . . .
C13 C 0.20699(5) 0.29456(11) 0.47667(5) 0.0155(2) Uani 1 1 d . . .
C14 C 0.25931(7) 0.47780(14) 0.52335(7) 0.0296(3) Uani 1 1 d . . .
H14A H 0.2973 0.5100 0.5266 0.036 Uiso 1 1 calc R . .
H14B H 0.2552 0.4939 0.5612 0.036 Uiso 1 1 calc R . .
C15 C 0.21034(7) 0.53831(13) 0.47238(7) 0.0280(3) Uani 1 1 d . . .
H15A H 0.2185 0.5354 0.4361 0.034 Uiso 1 1 calc R . .
H15B H 0.2076 0.6237 0.4823 0.034 Uiso 1 1 calc R . .
C16 C 0.15323(6) 0.47510(12) 0.46098(6) 0.0213(2) Uani 1 1 d . . .
H16A H 0.1429 0.4870 0.4956 0.026 Uiso 1 1 calc R . .
H16B H 0.1220 0.5113 0.4258 0.026 Uiso 1 1 calc R . .
C17 C 0.14997(6) 0.17203(12) 0.31738(6) 0.0204(2) Uani 1 1 d . . .
H17A H 0.1513 0.0860 0.3281 0.024 Uiso 1 1 calc R . .
H17B H 0.1864 0.2102 0.3452 0.024 Uiso 1 1 calc R . .
C18 C 0.14691(6) 0.18253(12) 0.25427(5) 0.0188(2) Uani 1 1 d . . .
H18A H 0.1833 0.1513 0.2527 0.023 Uiso 1 1 calc R . .
H18B H 0.1139 0.1341 0.2269 0.023 Uiso 1 1 calc R . .
C19 C 0.13871(6) 0.31311(12) 0.23524(5) 0.0187(2) Uani 1 1 d . . .
H19A H 0.1740 0.3599 0.2590 0.022 Uiso 1 1 calc R . .
H19B H 0.1321 0.3200 0.1928 0.022 Uiso 1 1 calc R . .
C20 C 0.07446(5) 0.31571(11) 0.28822(5) 0.01495(19) Uani 1 1 d . . .
C21 C 0.02485(5) 0.37481(11) 0.29763(5) 0.0163(2) Uani 1 1 d . . .
C22 C -0.06336(8) 0.4975(2) 0.25769(8) 0.0401(4) Uani 1 1 d . . .
H22A H -0.0981 0.4453 0.2471 0.048 Uiso 1 1 calc R . .
H22B H -0.0740 0.5680 0.2308 0.048 Uiso 1 1 calc R . .
C23 C -0.04366(8) 0.53818(16) 0.32115(8) 0.0352(4) Uani 1 1 d . . .
H23A H -0.0139 0.6019 0.3293 0.042 Uiso 1 1 calc R . .
H23B H -0.0771 0.5724 0.3277 0.042 Uiso 1 1 calc R . .
C24 C -0.01856(7) 0.43483(14) 0.36296(7) 0.0266(3) Uani 1 1 d . . .
H24A H -0.0019 0.4654 0.4043 0.032 Uiso 1 1 calc R . .
H24B H -0.0502 0.3780 0.3594 0.032 Uiso 1 1 calc R . .
C25 C 0.17429(6) 0.73235(11) 0.26516(5) 0.0146(2) Uani 1 1 d . . .
C26 C 0.13913(6) 0.83474(11) 0.24550(5) 0.0172(2) Uani 1 1 d . . .
H26A H 0.1519 0.8976 0.2273 0.021 Uiso 1 1 calc R . .
C27 C 0.08640(6) 0.84834(12) 0.25142(6) 0.0205(2) Uani 1 1 d . . .
H27A H 0.0637 0.9187 0.2367 0.025 Uiso 1 1 calc R . .
C28 C 0.06685(6) 0.75928(13) 0.27880(6) 0.0219(2) Uani 1 1 d . . .
H28A H 0.0315 0.7691 0.2840 0.026 Uiso 1 1 calc R . .
C29 C 0.10006(6) 0.65541(12) 0.29849(6) 0.0210(2) Uani 1 1 d . . .
H29A H 0.0873 0.5935 0.3171 0.025 Uiso 1 1 calc R . .
C30 C 0.15186(6) 0.64234(11) 0.29087(5) 0.0186(2) Uani 1 1 d . . .
H30A H 0.1732 0.5697 0.3035 0.022 Uiso 1 1 calc R . .
C31 C 0.23954(6) 0.58197(11) 0.23290(5) 0.0156(2) Uani 1 1 d . . .
C32 C 0.19613(6) 0.55291(11) 0.17693(5) 0.0185(2) Uani 1 1 d . . .
H32A H 0.1648 0.6076 0.1592 0.022 Uiso 1 1 calc R . .
C33 C 0.19680(6) 0.44830(11) 0.14626(6) 0.0205(2) Uani 1 1 d . . .
H33A H 0.1669 0.4337 0.1081 0.025 Uiso 1 1 calc R . .
C34 C 0.24130(6) 0.36515(12) 0.17151(6) 0.0219(2) Uani 1 1 d . . .
H34A H 0.2424 0.2937 0.1508 0.026 Uiso 1 1 calc R . .
C35 C 0.28401(6) 0.38814(12) 0.22732(6) 0.0227(2) Uani 1 1 d . . .
H35A H 0.3143 0.3313 0.2454 0.027 Uiso 1 1 calc R . .
C36 C 0.28294(6) 0.49479(11) 0.25727(6) 0.0186(2) Uani 1 1 d . . .
H36A H 0.3128 0.5084 0.2955 0.022 Uiso 1 1 calc R . .
C37 C 0.28869(6) 0.71906(11) 0.33189(5) 0.0156(2) Uani 1 1 d . . .
C38 C 0.27712(6) 0.71518(12) 0.38363(6) 0.0208(2) Uani 1 1 d . . .
H38A H 0.2377 0.7126 0.3793 0.025 Uiso 1 1 calc R . .
C39 C 0.32103(7) 0.71501(14) 0.44103(6) 0.0258(3) Uani 1 1 d . . .
H39A H 0.3110 0.7119 0.4745 0.031 Uiso 1 1 calc R . .
C40 C 0.37897(7) 0.71938(13) 0.44923(6) 0.0261(3) Uani 1 1 d . . .
H40A H 0.4090 0.7188 0.4881 0.031 Uiso 1 1 calc R . .
C41 C 0.39225(6) 0.72465(13) 0.39934(7) 0.0244(3) Uani 1 1 d . . .
H41A H 0.4318 0.7280 0.4041 0.029 Uiso 1 1 calc R . .
C42 C 0.34803(6) 0.72503(12) 0.34236(6) 0.0200(2) Uani 1 1 d . . .
H42A H 0.3585 0.7295 0.3092 0.024 Uiso 1 1 calc R . .
C43 C 0.25285(5) 0.81974(11) 0.22435(5) 0.0145(2) Uani 1 1 d . . .
C44 C 0.26075(6) 0.93918(11) 0.24510(5) 0.0178(2) Uani 1 1 d . . .
H44A H 0.2585 0.9560 0.2821 0.021 Uiso 1 1 calc R . .
C45 C 0.27174(6) 1.03379(12) 0.21374(6) 0.0208(2) Uani 1 1 d . . .
H45A H 0.2762 1.1131 0.2293 0.025 Uiso 1 1 calc R . .
C46 C 0.27612(6) 1.01232(12) 0.15983(6) 0.0211(2) Uani 1 1 d . . .
H46A H 0.2833 1.0764 0.1381 0.025 Uiso 1 1 calc R . .
C47 C 0.26978(7) 0.89602(12) 0.13845(6) 0.0227(3) Uani 1 1 d . . .
H47A H 0.2734 0.8797 0.1020 0.027 Uiso 1 1 calc R . .
C48 C 0.25811(6) 0.80212(12) 0.16998(6) 0.0194(2) Uani 1 1 d . . .
H48A H 0.2535 0.7232 0.1540 0.023 Uiso 1 1 calc R . .
C49 C 0.89497(6) 0.29903(13) -0.01507(5) 0.0189(2) Uani 1 1 d . . .
C50 C 0.88647(6) 0.40473(14) -0.04935(6) 0.0237(3) Uani 1 1 d . . .
H50A H 0.9085 0.4742 -0.0314 0.028 Uiso 1 1 calc R . .
C51 C 0.84691(7) 0.41116(17) -0.10856(6) 0.0311(3) Uani 1 1 d . . .
H51A H 0.8424 0.4842 -0.1301 0.037 Uiso 1 1 calc R . .
C52 C 0.81425(7) 0.31132(19) -0.13604(6) 0.0325(3) Uani 1 1 d . . .
H52A H 0.7874 0.3155 -0.1764 0.039 Uiso 1 1 calc R . .
C53 C 0.82107(7) 0.20481(17) -0.10417(6) 0.0295(3) Uani 1 1 d . . .
H53A H 0.7988 0.1359 -0.1226 0.035 Uiso 1 1 calc R . .
C54 C 0.86093(6) 0.19970(14) -0.04481(6) 0.0226(2) Uani 1 1 d . . .
H54A H 0.8652 0.1262 -0.0237 0.027 Uiso 1 1 calc R . .
C55 C 0.92537(5) 0.19289(13) 0.09183(5) 0.0178(2) Uani 1 1 d . . .
C56 C 0.90025(6) 0.22239(14) 0.13238(6) 0.0228(3) Uani 1 1 d . . .
H56A H 0.8963 0.3047 0.1403 0.027 Uiso 1 1 calc R . .
C57 C 0.88104(7) 0.13525(17) 0.16129(6) 0.0295(3) Uani 1 1 d . . .
H57A H 0.8646 0.1591 0.1884 0.035 Uiso 1 1 calc R . .
C58 C 0.88578(7) 0.01371(16) 0.15072(7) 0.0304(3) Uani 1 1 d . . .
H58A H 0.8723 -0.0456 0.1701 0.036 Uiso 1 1 calc R . .
C59 C 0.91051(7) -0.01951(15) 0.11147(7) 0.0289(3) Uani 1 1 d . . .
H59A H 0.9145 -0.1021 0.1040 0.035 Uiso 1 1 calc R . .
C60 C 0.92962(6) 0.06883(13) 0.08290(6) 0.0229(3) Uani 1 1 d . . .
H60A H 0.9463 0.0439 0.0561 0.027 Uiso 1 1 calc R . .
C61 C 1.00692(6) 0.25325(12) 0.04937(6) 0.0179(2) Uani 1 1 d . . .
C62 C 1.05174(6) 0.19740(13) 0.09719(6) 0.0205(2) Uani 1 1 d . . .
H62A H 1.0446 0.1758 0.1312 0.025 Uiso 1 1 calc R . .
C63 C 1.10636(6) 0.17209(14) 0.09705(6) 0.0244(3) Uani 1 1 d . . .
H63A H 1.1354 0.1341 0.1304 0.029 Uiso 1 1 calc R . .
C64 C 1.11796(6) 0.20269(15) 0.04797(7) 0.0264(3) Uani 1 1 d . . .
H64A H 1.1549 0.1856 0.0474 0.032 Uiso 1 1 calc R . .
C65 C 1.07520(7) 0.25824(14) -0.00012(7) 0.0261(3) Uani 1 1 d . . .
H65A H 1.0829 0.2798 -0.0338 0.031 Uiso 1 1 calc R . .
C66 C 1.02071(6) 0.28285(13) 0.00064(6) 0.0219(2) Uani 1 1 d . . .
H66A H 0.9920 0.3209 -0.0329 0.026 Uiso 1 1 calc R . .
C67 C 0.95418(6) 0.42552(12) 0.08459(5) 0.0176(2) Uani 1 1 d . . .
C68 C 1.00854(6) 0.48186(12) 0.11284(5) 0.0184(2) Uani 1 1 d . . .
H68A H 1.0422 0.4420 0.1132 0.022 Uiso 1 1 calc R . .
C69 C 1.01517(6) 0.59371(12) 0.14040(6) 0.0212(2) Uani 1 1 d . . .
H69A H 1.0529 0.6278 0.1596 0.025 Uiso 1 1 calc R . .
C70 C 0.96684(7) 0.65540(12) 0.13994(6) 0.0232(3) Uani 1 1 d . . .
H70A H 0.9712 0.7314 0.1589 0.028 Uiso 1 1 calc R . .
C71 C 0.91201(7) 0.60439(13) 0.11133(6) 0.0253(3) Uani 1 1 d . . .
H71A H 0.8784 0.6466 0.1098 0.030 Uiso 1 1 calc R . .
C72 C 0.90613(6) 0.49140(13) 0.08486(6) 0.0219(2) Uani 1 1 d . . .
H72A H 0.8683 0.4575 0.0663 0.026 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 0.0033 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'
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
N1 Fe1 N8 164.92(4) . . ?
N1 Fe1 N9 94.92(4) . . ?
N8 Fe1 N9 93.11(4) . . ?
N1 Fe1 N12 98.62(4) . . ?
N8 Fe1 N12 95.66(4) . . ?
N9 Fe1 N12 76.39(4) . . ?
N1 Fe1 N4 75.89(4) . . ?
N8 Fe1 N4 96.21(4) . . ?
N9 Fe1 N4 170.67(4) . . ?
N12 Fe1 N4 103.11(4) . . ?
N1 Fe1 N5 92.12(4) . . ?
N8 Fe1 N5 74.97(4) . . ?
N9 Fe1 N5 91.02(4) . . ?
N12 Fe1 N5 164.03(4) . . ?
N4 Fe1 N5 90.91(4) . . ?
C4 N1 C1 118.67(11) . . ?
C4 N1 Fe1 115.71(8) . . ?
C1 N1 Fe1 125.59(8) . . ?
C4 N2 C3 120.11(10) . . ?
C4 N2 H2A 119.9 . . ?
C3 N2 H2A 119.9 . . ?
C5 N3 C6 118.54(10) . . ?
C5 N3 C62 139.27(8) . 2_455 ?
C6 N3 C62 85.57(7) . 2_455 ?
C5 N3 H3A 120.7 . . ?
C6 N3 H3A 120.7 . . ?
C62 N3 H3A 48.2 2_455 . ?
C5 N4 C8 117.68(10) . . ?
C5 N4 Fe1 112.75(8) . . ?
C8 N4 Fe1 123.81(9) . . ?
C12 N5 C9 118.52(11) . . ?
C12 N5 Fe1 113.16(8) . . ?
C9 N5 Fe1 124.12(8) . . ?
C12 N6 C11 118.10(11) . . ?
C12 N6 H6A 120.9 . . ?
C11 N6 H6A 120.9 . . ?
C13 N7 C14 121.49(12) . . ?
C13 N7 H7A 119.3 . . ?
C14 N7 H7A 119.3 . . ?
C13 N8 C16 117.58(11) . . ?
C13 N8 Fe1 116.25(8) . . ?
C16 N8 Fe1 125.77(9) . . ?
C20 N9 C17 117.48(10) . . ?
C20 N9 Fe1 113.22(8) . . ?
C17 N9 Fe1 125.45(8) . . ?
C20 N10 C19 120.68(10) . . ?
C20 N10 H10A 119.7 . . ?
C19 N10 H10A 119.7 . . ?
C21 N11 C22 121.00(12) . . ?
C21 N11 H11A 119.5 . . ?
C22 N11 H11A 119.5 . . ?
C21 N12 C24 117.30(11) . . ?
C21 N12 Fe1 113.40(8) . . ?
C24 N12 Fe1 127.25(8) . . ?
C25 B1 C31 108.63(10) . . ?
C25 B1 C37 108.90(10) . . ?
C31 B1 C37 110.75(10) . . ?
C25 B1 C43 111.36(10) . . ?
C31 B1 C43 109.16(9) . . ?
C37 B1 C43 108.05(10) . . ?
C67 B2 C61 107.93(11) . . ?
C67 B2 C49 109.97(10) . . ?
C61 B2 C49 107.78(10) . . ?
C67 B2 C55 110.71(10) . . ?
C61 B2 C55 111.06(11) . . ?
C49 B2 C55 109.34(11) . . ?
N1 C1 C2 113.72(10) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 110.18(11) . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2C 109.6 . . ?
C1 C2 H2C 109.6 . . ?
H2B C2 H2C 108.1 . . ?
N2 C3 C2 108.90(12) . . ?
N2 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
N2 C3 H3C 109.9 . . ?
C2 C3 H3C 109.9 . . ?
H3B C3 H3C 108.3 . . ?
N1 C4 N2 126.11(11) . . ?
N1 C4 C5 116.04(11) . . ?
N2 C4 C5 117.83(10) . . ?
N4 C5 N3 126.95(11) . . ?
N4 C5 C4 116.56(10) . . ?
N3 C5 C4 116.48(10) . . ?
N3 C6 C7 109.06(10) . . ?
N3 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
N3 C6 H6C 109.9 . . ?
C7 C6 H6C 109.9 . . ?
H6B C6 H6C 108.3 . . ?
C6 C7 C8 108.40(12) . . ?
C6 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C6 C7 H7C 110.0 . . ?
C8 C7 H7C 110.0 . . ?
H7B C7 H7C 108.4 . . ?
N4 C8 C7 112.36(11) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 112.60(11) . . ?
N5 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N5 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 109.39(11) . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10C 109.8 . . ?
C9 C10 H10C 109.8 . . ?
H10B C10 H10C 108.2 . . ?
N6 C11 C10 107.97(11) . . ?
N6 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
N6 C11 H11C 110.1 . . ?
C10 C11 H11C 110.1 . . ?
H11B C11 H11C 108.4 . . ?
N5 C12 N6 127.17(12) . . ?
N5 C12 C13 115.06(11) . . ?
N6 C12 C13 117.77(11) . . ?
N8 C13 N7 126.04(12) . . ?
N8 C13 C12 115.68(11) . . ?
N7 C13 C12 118.27(11) . . ?
N7 C14 C15 108.73(12) . . ?
N7 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N7 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 109.84(12) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N8 C16 C15 111.68(12) . . ?
N8 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N8 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N9 C17 C18 112.45(10) . . ?
N9 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N9 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 109.41(10) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N10 C19 C18 108.13(10) . . ?
N10 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
N10 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N9 C20 N10 126.57(11) . . ?
N9 C20 C21 116.20(10) . . ?
N10 C20 C21 117.21(11) . . ?
N12 C21 N11 126.20(12) . . ?
N12 C21 C20 115.82(11) . . ?
N11 C21 C20 117.92(10) . . ?
N11 C22 C23 108.89(13) . . ?
N11 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
N11 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 110.59(15) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N12 C24 C23 112.69(11) . . ?
N12 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N12 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 114.97(12) . . ?
C26 C25 B1 125.73(11) . . ?
C30 C25 B1 119.23(11) . . ?
C27 C26 C25 122.93(12) . . ?
C27 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
C28 C27 C26 120.24(12) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 118.83(12) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
C30 C29 C28 120.03(12) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 122.95(12) . . ?
C29 C30 H30A 118.5 . . ?
C25 C30 H30A 118.5 . . ?
C36 C31 C32 115.04(11) . . ?
C36 C31 B1 124.80(11) . . ?
C32 C31 B1 120.09(11) . . ?
C33 C32 C31 123.30(12) . . ?
C33 C32 H32A 118.3 . . ?
C31 C32 H32A 118.3 . . ?
C34 C33 C32 119.81(13) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 118.94(12) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 120.40(13) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 122.47(12) . . ?
C31 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C42 C37 C38 114.75(12) . . ?
C42 C37 B1 120.53(11) . . ?
C38 C37 B1 124.70(11) . . ?
C39 C38 C37 122.98(13) . . ?
C39 C38 H38A 118.5 . . ?
C37 C38 H38A 118.5 . . ?
C40 C39 C38 120.27(13) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 118.57(13) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C40 C41 C42 120.56(13) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C41 C42 C37 122.85(13) . . ?
C41 C42 H42A 118.6 . . ?
C37 C42 H42A 118.6 . . ?
C48 C43 C44 114.94(11) . . ?
C48 C43 B1 125.06(11) . . ?
C44 C43 B1 120.00(10) . . ?
C45 C44 C43 122.91(11) . . ?
C45 C44 H44A 118.5 . . ?
C43 C44 H44A 118.5 . . ?
C46 C45 C44 120.17(12) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C47 C46 C45 118.77(12) . . ?
C47 C46 H46A 120.6 . . ?
C45 C46 H46A 120.6 . . ?
C46 C47 C48 120.53(12) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C47 C48 C43 122.67(12) . . ?
C47 C48 H48A 118.7 . . ?
C43 C48 H48A 118.7 . . ?
C54 C49 C50 115.41(12) . . ?
C54 C49 B2 123.34(12) . . ?
C50 C49 B2 121.09(12) . . ?
C51 C50 C49 122.56(15) . . ?
C51 C50 H50A 118.7 . . ?
C49 C50 H50A 118.7 . . ?
C52 C51 C50 120.10(15) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 119.57(13) . . ?
C51 C52 H52A 120.2 . . ?
C53 C52 H52A 120.2 . . ?
C52 C53 C54 119.69(15) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C53 C54 C49 122.67(15) . . ?
C53 C54 H54A 118.7 . . ?
C49 C54 H54A 118.7 . . ?
C60 C55 C56 114.86(12) . . ?
C60 C55 B2 120.55(11) . . ?
C56 C55 B2 124.48(12) . . ?
C57 C56 C55 122.50(14) . . ?
C57 C56 H56A 118.8 . . ?
C55 C56 H56A 118.8 . . ?
C58 C57 C56 120.59(14) . . ?
C58 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?
C59 C58 C57 118.91(14) . . ?
C59 C58 H58A 120.5 . . ?
C57 C58 H58A 120.5 . . ?
C58 C59 C60 119.84(15) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C59 C60 C55 123.31(13) . . ?
C59 C60 H60A 118.3 . . ?
C55 C60 H60A 118.3 . . ?
C62 C61 C66 115.30(12) . . ?
C62 C61 B2 121.64(11) . . ?
C66 C61 B2 122.81(12) . . ?
C63 C62 C61 122.96(13) . . ?
C63 C62 H62A 118.5 . . ?
C61 C62 H62A 118.5 . . ?
C64 C63 C62 119.73(13) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C65 C64 C63 119.36(13) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
C64 C65 C66 120.25(13) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 122.39(13) . . ?
C65 C66 H66A 118.8 . . ?
C61 C66 H66A 118.8 . . ?
C68 C67 C72 115.23(12) . . ?
C68 C67 B2 123.98(11) . . ?
C72 C67 B2 120.79(12) . . ?
C69 C68 C67 122.81(12) . . ?
C69 C68 H68A 118.6 . . ?
C67 C68 H68A 118.6 . . ?
C70 C69 C68 120.20(13) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C69 C70 C71 119.01(13) . . ?
C69 C70 H70A 120.5 . . ?
C71 C70 H70A 120.5 . . ?
C70 C71 C72 120.17(13) . . ?
C70 C71 H71A 119.9 . . ?
C72 C71 H71A 119.9 . . ?
C71 C72 C67 122.55(13) . . ?
C71 C72 H72A 118.7 . . ?
C67 C72 H72A 118.7 . . ?
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 N1 2.1419(11) . ?
Fe1 N8 2.1472(11) . ?
Fe1 N9 2.1743(11) . ?
Fe1 N12 2.1767(11) . ?
Fe1 N4 2.1897(10) . ?
Fe1 N5 2.2026(11) . ?
N1 C4 1.2975(15) . ?
N1 C1 1.4632(16) . ?
N2 C4 1.3460(16) . ?
N2 C3 1.4580(17) . ?
N2 H2A 0.8800 . ?
N3 C5 1.3562(14) . ?
N3 C6 1.4626(16) . ?
N3 C62 3.2725(17) 2_455 ?
N3 H3A 0.8800 . ?
N4 C5 1.2946(16) . ?
N4 C8 1.4738(16) . ?
N5 C12 1.2878(16) . ?
N5 C9 1.4660(16) . ?
N6 C12 1.3596(16) . ?
N6 C11 1.4628(18) . ?
N6 H6A 0.8800 . ?
N7 C13 1.3413(16) . ?
N7 C14 1.4623(19) . ?
N7 H7A 0.8800 . ?
N8 C13 1.2944(16) . ?
N8 C16 1.4658(17) . ?
N9 C20 1.2946(16) . ?
N9 C17 1.4626(16) . ?
N10 C20 1.3443(14) . ?
N10 C19 1.4601(17) . ?
N10 H10A 0.8800 . ?
N11 C21 1.3485(16) . ?
N11 C22 1.459(2) . ?
N11 H11A 0.8800 . ?
N12 C21 1.2910(15) . ?
N12 C24 1.4733(17) . ?
B1 C25 1.6408(19) . ?
B1 C31 1.6453(18) . ?
B1 C37 1.6490(19) . ?
B1 C43 1.6492(18) . ?
B2 C67 1.643(2) . ?
B2 C61 1.6461(19) . ?
B2 C49 1.6475(19) . ?
B2 C55 1.6537(19) . ?
C1 C2 1.5186(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(2) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C4 C5 1.5001(15) . ?
C6 C7 1.5120(19) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C7 C8 1.5223(19) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5235(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5186(19) . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C12 C13 1.5062(17) . ?
C14 C15 1.515(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5229(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5146(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5022(17) . ?
C22 C23 1.502(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.501(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.4024(17) . ?
C25 C30 1.4136(17) . ?
C26 C27 1.3929(18) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3907(19) . ?
C27 H27A 0.9500 . ?
C28 C29 1.393(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.3896(18) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.4002(17) . ?
C31 C32 1.4069(17) . ?
C32 C33 1.3894(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.4013(18) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.4047(18) . ?
C37 C38 1.4103(17) . ?
C38 C39 1.3983(19) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.391(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.3942(19) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.4048(17) . ?
C43 C44 1.4084(17) . ?
C44 C45 1.3943(17) . ?
C44 H44A 0.9500 . ?
C45 C46 1.3899(19) . ?
C45 H45A 0.9500 . ?
C46 C47 1.3813(19) . ?
C46 H46A 0.9500 . ?
C47 C48 1.3980(18) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.408(2) . ?
C49 C50 1.4115(19) . ?
C50 C51 1.3953(19) . ?
C50 H50A 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.392(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.400(2) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.408(2) . ?
C55 C56 1.4106(18) . ?
C56 C57 1.395(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.391(3) . ?
C57 H57A 0.9500 . ?
C58 C59 1.386(2) . ?
C58 H58A 0.9500 . ?
C59 C60 1.398(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.4037(19) . ?
C61 C66 1.4084(18) . ?
C62 C63 1.3977(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.388(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.399(2) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.4047(19) . ?
C67 C72 1.4110(18) . ?
C68 C69 1.3941(18) . ?
C68 H68A 0.9500 . ?
C69 C70 1.387(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.389(2) . ?
C70 H70A 0.9500 . ?
C71 C72 1.395(2) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
