#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101679.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_4101679
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                 113.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4833(7)
_cell_length_b                   11.1536(3)
_cell_length_c                   24.7455(7)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.35
_cell_volume                     6451.7(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48778
_diffrn_reflns_theta_full        33.25
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         22014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.0550
_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)+(0.0100P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                8305
_reflns_number_total             22014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807379a_si_003.cif
_cod_data_source_block           708761
_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               4101679
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 0.930255(18) 0.27224(3) 0.978954(19) 0.05235(11) Uani 1 1 d . . .
N1 N 0.99292(10) 0.4147(2) 1.00443(10) 0.0523(6) Uani 1 1 d . . .
N2 N 1.04813(12) 0.5345(2) 0.97078(11) 0.0755(8) Uani 1 1 d . . .
H2A H 1.0575 0.5501 0.9417 0.091 Uiso 1 1 calc R . .
N3 N 0.99164(13) 0.4346(2) 0.86102(11) 0.0762(8) Uani 1 1 d . . .
H3A H 1.0111 0.4997 0.8658 0.091 Uiso 1 1 calc R . .
N4 N 0.95683(11) 0.2873(2) 0.90542(10) 0.0566(7) Uani 1 1 d . . .
N5 N 0.85913(11) 0.3973(2) 0.93934(11) 0.0547(7) Uani 1 1 d . . .
N6 N 0.75920(11) 0.4009(2) 0.90894(13) 0.0746(7) Uani 1 1 d . . .
H6A H 0.7277 0.3614 0.8943 0.090 Uiso 1 1 calc R . .
N7 N 0.76003(12) 0.1630(2) 0.87240(12) 0.0743(7) Uani 1 1 d . . .
H7A H 0.7302 0.2071 0.8559 0.089 Uiso 1 1 calc R . .
N8 N 0.85759(11) 0.1595(2) 0.93455(11) 0.0560(7) Uani 1 1 d . . .
N9 N 0.91844(11) 0.2684(2) 1.06083(11) 0.0559(7) Uani 1 1 d . . .
N10 N 0.93338(12) 0.1441(2) 1.14041(11) 0.0754(8) Uani 1 1 d . . .
H10A H 0.9550 0.0909 1.1640 0.090 Uiso 1 1 calc R . .
N11 N 1.03381(13) 0.0669(3) 1.12858(13) 0.0911(9) Uani 1 1 d . . .
H11A H 1.0338 0.0679 1.1633 0.109 Uiso 1 1 calc R . .
N12 N 0.98813(11) 0.1307(2) 1.03071(12) 0.0602(7) Uani 1 1 d . . .
B1 B 0.77836(16) 0.2133(3) 0.61983(17) 0.0515(9) Uani 1 1 d . . .
B2 B 0.07426(16) 0.7891(3) 0.83192(16) 0.0540(9) Uani 1 1 d . . .
C1 C 1.01939(14) 0.4707(3) 1.06284(13) 0.0714(9) Uani 1 1 d . . .
H1A H 0.9896 0.5066 1.0726 0.086 Uiso 1 1 calc R . .
H1B H 1.0377 0.4088 1.0918 0.086 Uiso 1 1 calc R . .
C2 C 1.0599(3) 0.5584(5) 1.0668(2) 0.178(3) Uani 1 1 d . . .
H2B H 1.0489 0.6278 1.0836 0.214 Uiso 1 1 calc R . .
H2C H 1.0954 0.5297 1.0970 0.214 Uiso 1 1 calc R . .
C3 C 1.0745(2) 0.6022(4) 1.02455(17) 0.1128(15) Uani 1 1 d . . .
H3B H 1.1158 0.5993 1.0375 0.135 Uiso 1 1 calc R . .
H3C H 1.0626 0.6854 1.0173 0.135 Uiso 1 1 calc R . .
C4 C 1.00970(11) 0.4485(2) 0.96452(12) 0.0451(6) Uani 1 1 d . . .
C5 C 0.98367(12) 0.3859(2) 0.90730(12) 0.0478(7) Uani 1 1 d . . .
C6 C 0.9678(2) 0.3785(4) 0.80365(16) 0.1081(15) Uani 1 1 d . . .
H6B H 0.9566 0.4396 0.7732 0.130 Uiso 1 1 calc R . .
H6C H 0.9964 0.3278 0.7985 0.130 Uiso 1 1 calc R . .
C7 C 0.9208(2) 0.3107(4) 0.79844(17) 0.131(2) Uani 1 1 d . . .
H7B H 0.9098 0.2632 0.7628 0.157 Uiso 1 1 calc R . .
H7C H 0.8894 0.3649 0.7934 0.157 Uiso 1 1 calc R . .
C8 C 0.92783(17) 0.2288(3) 0.84798(15) 0.0847(12) Uani 1 1 d . . .
H8A H 0.8905 0.2011 0.8443 0.102 Uiso 1 1 calc R . .
H8B H 0.9498 0.1594 0.8458 0.102 Uiso 1 1 calc R . .
C9 C 0.86199(14) 0.5248(3) 0.95011(16) 0.0725(9) Uani 1 1 d . . .
H9A H 0.8879 0.5603 0.9347 0.087 Uiso 1 1 calc R . .
H9B H 0.8778 0.5384 0.9923 0.087 Uiso 1 1 calc R . .
C10 C 0.8048(2) 0.5872(4) 0.9228(3) 0.149(2) Uani 1 1 d . . .
H10B H 0.8072 0.6616 0.9440 0.179 Uiso 1 1 calc R . .
H10C H 0.7982 0.6081 0.8826 0.179 Uiso 1 1 calc R . .
C11 C 0.75907(18) 0.5261(3) 0.9219(2) 0.1151(17) Uani 1 1 d . . .
H11B H 0.7249 0.5621 0.8927 0.138 Uiso 1 1 calc R . .
H11C H 0.7569 0.5346 0.9599 0.138 Uiso 1 1 calc R . .
C12 C 0.80979(13) 0.3459(3) 0.92015(12) 0.0535(7) Uani 1 1 d . . .
C13 C 0.80880(13) 0.2147(3) 0.90872(12) 0.0539(7) Uani 1 1 d . . .
C14 C 0.75576(19) 0.0374(3) 0.8600(2) 0.1097(14) Uani 1 1 d . . .
H14A H 0.7545 0.0242 0.8207 0.132 Uiso 1 1 calc R . .
H14B H 0.7205 0.0067 0.8609 0.132 Uiso 1 1 calc R . .
C15 C 0.8035(2) -0.0262(3) 0.9021(3) 0.145(2) Uani 1 1 d . . .
H15A H 0.8068 -0.1021 0.8846 0.174 Uiso 1 1 calc R . .
H15B H 0.7945 -0.0444 0.9358 0.174 Uiso 1 1 calc R . .
C16 C 0.85905(16) 0.0312(3) 0.92378(16) 0.0780(10) Uani 1 1 d . . .
H16A H 0.8760 0.0190 0.8954 0.094 Uiso 1 1 calc R . .
H16B H 0.8836 -0.0076 0.9602 0.094 Uiso 1 1 calc R . .
C17 C 0.87151(16) 0.3232(3) 1.07155(15) 0.0806(10) Uani 1 1 d . . .
H17A H 0.8359 0.2867 1.0453 0.097 Uiso 1 1 calc R . .
H17B H 0.8698 0.4076 1.0616 0.097 Uiso 1 1 calc R . .
C18 C 0.87546(19) 0.3125(4) 1.13217(18) 0.1038(14) Uani 1 1 d . . .
H18A H 0.9070 0.3607 1.1584 0.125 Uiso 1 1 calc R . .
H18B H 0.8405 0.3414 1.1344 0.125 Uiso 1 1 calc R . .
C19 C 0.88439(16) 0.1892(3) 1.14972(17) 0.0854(11) Uani 1 1 d . . .
H19A H 0.8507 0.1426 1.1268 0.102 Uiso 1 1 calc R . .
H19B H 0.8910 0.1819 1.1910 0.102 Uiso 1 1 calc R . .
C20 C 0.94562(13) 0.1838(3) 1.09574(13) 0.0537(8) Uani 1 1 d . . .
C21 C 0.99281(13) 0.1243(2) 1.08443(14) 0.0565(7) Uani 1 1 d . . .
C22 C 1.07806(19) 0.0034(4) 1.1180(2) 0.1223(16) Uani 1 1 d . . .
H22A H 1.1133 0.0492 1.1343 0.147 Uiso 1 1 calc R . .
H22B H 1.0847 -0.0731 1.1383 0.147 Uiso 1 1 calc R . .
C23 C 1.0642(3) -0.0166(6) 1.0583(3) 0.172(3) Uani 1 1 d . . .
H23A H 1.0444 -0.0929 1.0483 0.207 Uiso 1 1 calc R . .
H23B H 1.0998 -0.0259 1.0533 0.207 Uiso 1 1 calc R . .
C24 C 1.03089(16) 0.0676(3) 1.01640(17) 0.0864(11) Uani 1 1 d . . .
H24A H 1.0116 0.0266 0.9791 0.104 Uiso 1 1 calc R . .
H24B H 1.0563 0.1265 1.0109 0.104 Uiso 1 1 calc R . .
C25 C 0.76579(13) 0.3201(3) 0.65870(13) 0.0506(7) Uani 1 1 d . . .
C26 C 0.76019(16) 0.3053(3) 0.71224(16) 0.0714(10) Uani 1 1 d . . .
H26A H 0.7639 0.2286 0.7281 0.086 Uiso 1 1 calc R . .
C27 C 0.74934(17) 0.3991(4) 0.74271(17) 0.0874(12) Uani 1 1 d . . .
H27A H 0.7458 0.3839 0.7780 0.105 Uiso 1 1 calc R . .
C28 C 0.74382(17) 0.5125(3) 0.72218(17) 0.0775(10) Uani 1 1 d . . .
H28A H 0.7376 0.5756 0.7435 0.093 Uiso 1 1 calc R . .
C29 C 0.74756(15) 0.5327(3) 0.66933(16) 0.0707(10) Uani 1 1 d . . .
H29A H 0.7430 0.6099 0.6540 0.085 Uiso 1 1 calc R . .
C30 C 0.75822(14) 0.4384(3) 0.63853(14) 0.0612(9) Uani 1 1 d . . .
H30A H 0.7604 0.4548 0.6026 0.073 Uiso 1 1 calc R . .
C31 C 0.84182(13) 0.2320(3) 0.61743(13) 0.0514(8) Uani 1 1 d . . .
C32 C 0.87705(14) 0.3309(3) 0.63754(13) 0.0609(8) Uani 1 1 d . . .
H32A H 0.8653 0.3922 0.6557 0.073 Uiso 1 1 calc R . .
C33 C 0.92860(15) 0.3436(3) 0.63216(16) 0.0775(10) Uani 1 1 d . . .
H33A H 0.9507 0.4118 0.6470 0.093 Uiso 1 1 calc R . .
C34 C 0.94725(17) 0.2574(4) 0.60541(19) 0.0857(12) Uani 1 1 d . . .
H34A H 0.9818 0.2664 0.6013 0.103 Uiso 1 1 calc R . .
C35 C 0.91416(17) 0.1561(3) 0.58434(17) 0.0812(10) Uani 1 1 d . . .
H35A H 0.9258 0.0964 0.5653 0.097 Uiso 1 1 calc R . .
C36 C 0.86342(14) 0.1443(3) 0.59197(15) 0.0689(9) Uani 1 1 d . . .
H36A H 0.8426 0.0739 0.5793 0.083 Uiso 1 1 calc R . .
C37 C 0.72839(13) 0.2161(3) 0.55297(14) 0.0516(8) Uani 1 1 d . . .
C38 C 0.73695(15) 0.2049(3) 0.50202(15) 0.0842(10) Uani 1 1 d . . .
H38A H 0.7743 0.1969 0.5048 0.101 Uiso 1 1 calc R . .
C39 C 0.6924(2) 0.2048(4) 0.44575(17) 0.1012(13) Uani 1 1 d . . .
H39A H 0.7012 0.1954 0.4129 0.121 Uiso 1 1 calc R . .
C40 C 0.6391(2) 0.2174(4) 0.4381(2) 0.0941(13) Uani 1 1 d . . .
H40A H 0.6101 0.2173 0.4005 0.113 Uiso 1 1 calc R . .
C41 C 0.62714(16) 0.2308(3) 0.4865(2) 0.1043(14) Uani 1 1 d . . .
H41A H 0.5894 0.2409 0.4821 0.125 Uiso 1 1 calc R . .
C42 C 0.67188(16) 0.2296(3) 0.54426(17) 0.0831(10) Uani 1 1 d . . .
H42A H 0.6626 0.2382 0.5768 0.100 Uiso 1 1 calc R . .
C43 C 0.77934(14) 0.0828(3) 0.65146(14) 0.0517(8) Uani 1 1 d . . .
C44 C 0.73677(15) -0.0015(3) 0.63121(15) 0.0687(9) Uani 1 1 d . . .
H44A H 0.7063 0.0122 0.5953 0.082 Uiso 1 1 calc R . .
C45 C 0.73670(17) -0.1054(3) 0.66120(19) 0.0830(11) Uani 1 1 d . . .
H45A H 0.7067 -0.1595 0.6453 0.100 Uiso 1 1 calc R . .
C46 C 0.78038(19) -0.1298(3) 0.71416(19) 0.0805(11) Uani 1 1 d . . .
H46A H 0.7801 -0.1994 0.7347 0.097 Uiso 1 1 calc R . .
C47 C 0.82469(17) -0.0496(3) 0.73636(15) 0.0793(10) Uani 1 1 d . . .
H47A H 0.8552 -0.0645 0.7721 0.095 Uiso 1 1 calc R . .
C48 C 0.82340(15) 0.0541(3) 0.70480(15) 0.0729(9) Uani 1 1 d . . .
H48A H 0.8538 0.1074 0.7203 0.088 Uiso 1 1 calc R . .
C49 C 0.06616(14) 0.9207(3) 0.79974(13) 0.0571(8) Uani 1 1 d . . .
C50 C 0.01370(14) 0.9772(3) 0.77194(13) 0.0620(8) Uani 1 1 d . . .
H50A H -0.0186 0.9397 0.7726 0.074 Uiso 1 1 calc R . .
C51 C 0.00680(16) 1.0872(3) 0.74313(15) 0.0747(9) Uani 1 1 d . . .
H51A H -0.0294 1.1205 0.7245 0.090 Uiso 1 1 calc R . .
C52 C 0.0533(2) 1.1451(3) 0.74255(17) 0.0859(12) Uani 1 1 d . . .
H52A H 0.0490 1.2180 0.7230 0.103 Uiso 1 1 calc R . .
C53 C 0.1058(2) 1.0972(4) 0.77022(18) 0.0881(12) Uani 1 1 d . . .
H53A H 0.1377 1.1384 0.7707 0.106 Uiso 1 1 calc R . .
C54 C 0.11275(15) 0.9845(3) 0.79867(15) 0.0739(10) Uani 1 1 d . . .
H54A H 0.1493 0.9523 0.8171 0.089 Uiso 1 1 calc R . .
C55 C 0.09165(13) 0.6883(3) 0.79332(13) 0.0601(9) Uani 1 1 d . . .
C56 C 0.11513(16) 0.7138(4) 0.75272(15) 0.0787(11) Uani 1 1 d . . .
H56A H 0.1203 0.7937 0.7453 0.094 Uiso 1 1 calc R . .
C57 C 0.13140(19) 0.6254(5) 0.72254(17) 0.1014(14) Uani 1 1 d . . .
H57A H 0.1466 0.6469 0.6955 0.122 Uiso 1 1 calc R . .
C58 C 0.1248(2) 0.5065(5) 0.7329(2) 0.1126(16) Uani 1 1 d . . .
H58A H 0.1356 0.4469 0.7131 0.135 Uiso 1 1 calc R . .
C59 C 0.10217(19) 0.4768(4) 0.7731(2) 0.1023(14) Uani 1 1 d . . .
H59A H 0.0978 0.3966 0.7809 0.123 Uiso 1 1 calc R . .
C60 C 0.08601(16) 0.5655(3) 0.80188(17) 0.0784(11) Uani 1 1 d . . .
H60A H 0.0704 0.5428 0.8285 0.094 Uiso 1 1 calc R . .
C61 C 0.01429(15) 0.7530(3) 0.83772(16) 0.0632(9) Uani 1 1 d . . .
C62 C -0.03044(15) 0.6967(3) 0.79111(16) 0.0773(10) Uani 1 1 d . . .
H62A H -0.0241 0.6732 0.7582 0.093 Uiso 1 1 calc R . .
C63 C -0.08452(17) 0.6743(4) 0.7921(2) 0.0958(13) Uani 1 1 d . . .
H63A H -0.1132 0.6383 0.7600 0.115 Uiso 1 1 calc R . .
C64 C -0.0942(2) 0.7052(4) 0.8396(3) 0.1099(18) Uani 1 1 d . . .
H64A H -0.1296 0.6889 0.8408 0.132 Uiso 1 1 calc R . .
C65 C -0.0527(2) 0.7602(4) 0.8863(2) 0.1009(14) Uani 1 1 d . . .
H65A H -0.0600 0.7823 0.9189 0.121 Uiso 1 1 calc R . .
C66 C 0.00149(16) 0.7840(3) 0.88528(17) 0.0818(10) Uani 1 1 d . . .
H66A H 0.0293 0.8216 0.9175 0.098 Uiso 1 1 calc R . .
C67 C 0.12459(14) 0.7950(3) 0.89901(14) 0.0617(9) Uani 1 1 d . . .
C68 C 0.13474(14) 0.9008(3) 0.93255(15) 0.0748(9) Uani 1 1 d . . .
H68A H 0.1145 0.9695 0.9147 0.090 Uiso 1 1 calc R . .
C69 C 0.17324(18) 0.9080(5) 0.99068(18) 0.0988(13) Uani 1 1 d . . .
H69A H 0.1777 0.9797 1.0112 0.119 Uiso 1 1 calc R . .
C70 C 0.20411(19) 0.8114(6) 1.01743(18) 0.1102(17) Uani 1 1 d . . .
H70A H 0.2304 0.8164 1.0564 0.132 Uiso 1 1 calc R . .
C71 C 0.19683(16) 0.7043(5) 0.98700(17) 0.0979(13) Uani 1 1 d . . .
H71A H 0.2179 0.6371 1.0055 0.118 Uiso 1 1 calc R . .
C72 C 0.15774(14) 0.6975(3) 0.92845(14) 0.0709(9) Uani 1 1 d . . .
H72A H 0.1537 0.6253 0.9084 0.085 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
N8 Fe1 N1 165.41(9) . . ?
N8 Fe1 N9 93.12(9) . . ?
N1 Fe1 N9 95.94(9) . . ?
N8 Fe1 N5 75.62(10) . . ?
N1 Fe1 N5 92.65(9) . . ?
N9 Fe1 N5 91.88(9) . . ?
N8 Fe1 N4 96.27(9) . . ?
N1 Fe1 N4 75.42(9) . . ?
N9 Fe1 N4 170.22(11) . . ?
N5 Fe1 N4 93.10(9) . . ?
N8 Fe1 N12 96.88(10) . . ?
N1 Fe1 N12 96.44(10) . . ?
N9 Fe1 N12 75.56(10) . . ?
N5 Fe1 N12 165.17(9) . . ?
N4 Fe1 N12 100.51(9) . . ?
C4 N1 C1 118.1(3) . . ?
C4 N1 Fe1 115.26(19) . . ?
C1 N1 Fe1 126.57(19) . . ?
C4 N2 C3 122.3(3) . . ?
C4 N2 H2A 118.9 . . ?
C3 N2 H2A 118.9 . . ?
C5 N3 C6 120.7(3) . . ?
C5 N3 C62 137.81(19) . 1_655 ?
C6 N3 C62 87.2(2) . 1_655 ?
C5 N3 H3A 119.6 . . ?
C6 N3 H3A 119.6 . . ?
C62 N3 H3A 45.5 1_655 . ?
C5 N4 C8 118.1(2) . . ?
C5 N4 Fe1 111.86(19) . . ?
C8 N4 Fe1 124.6(2) . . ?
C12 N5 C9 118.5(3) . . ?
C12 N5 Fe1 113.26(19) . . ?
C9 N5 Fe1 125.0(2) . . ?
C12 N6 C11 118.9(3) . . ?
C12 N6 H6A 120.6 . . ?
C11 N6 H6A 120.6 . . ?
C13 N7 C14 122.5(3) . . ?
C13 N7 H7A 118.8 . . ?
C14 N7 H7A 118.8 . . ?
C13 N8 C16 117.5(3) . . ?
C13 N8 Fe1 115.8(2) . . ?
C16 N8 Fe1 126.1(2) . . ?
C20 N9 C17 116.6(3) . . ?
C20 N9 Fe1 114.0(2) . . ?
C17 N9 Fe1 126.3(2) . . ?
C20 N10 C19 121.1(3) . . ?
C20 N10 H10A 119.5 . . ?
C19 N10 H10A 119.5 . . ?
C21 N11 C22 120.1(3) . . ?
C21 N11 H11A 120.0 . . ?
C22 N11 H11A 120.0 . . ?
C21 N12 C24 117.0(3) . . ?
C21 N12 Fe1 114.0(2) . . ?
C24 N12 Fe1 127.0(2) . . ?
C37 B1 C25 108.9(3) . . ?
C37 B1 C43 110.8(3) . . ?
C25 B1 C43 109.4(3) . . ?
C37 B1 C31 109.8(3) . . ?
C25 B1 C31 110.6(3) . . ?
C43 B1 C31 107.3(3) . . ?
C61 B2 C49 108.7(3) . . ?
C61 B2 C55 111.0(3) . . ?
C49 B2 C55 109.8(3) . . ?
C61 B2 C67 107.5(3) . . ?
C49 B2 C67 110.5(3) . . ?
C55 B2 C67 109.3(3) . . ?
C2 C1 N1 113.8(3) . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 129.0(4) . . ?
C3 C2 H2B 105.0 . . ?
C1 C2 H2B 105.0 . . ?
C3 C2 H2C 105.0 . . ?
C1 C2 H2C 105.0 . . ?
H2B C2 H2C 105.9 . . ?
C2 C3 N2 111.0(3) . . ?
C2 C3 H3B 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C2 C3 H3C 109.4 . . ?
N2 C3 H3C 109.4 . . ?
H3B C3 H3C 108.0 . . ?
N1 C4 N2 125.3(3) . . ?
N1 C4 C5 116.1(2) . . ?
N2 C4 C5 118.6(2) . . ?
N4 C5 N3 124.7(3) . . ?
N4 C5 C4 117.9(2) . . ?
N3 C5 C4 117.3(2) . . ?
C7 C6 N3 109.8(3) . . ?
C7 C6 H6B 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C7 C6 H6C 109.7 . . ?
N3 C6 H6C 109.7 . . ?
H6B C6 H6C 108.2 . . ?
C6 C7 C8 116.6(4) . . ?
C6 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C6 C7 H7C 108.1 . . ?
C8 C7 H7C 108.1 . . ?
H7B C7 H7C 107.3 . . ?
N4 C8 C7 112.0(3) . . ?
N4 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 113.8(3) . . ?
N5 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N5 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 H10B 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10C 108.1 . . ?
C9 C10 H10C 108.1 . . ?
H10B C10 H10C 107.3 . . ?
C10 C11 N6 114.8(4) . . ?
C10 C11 H11B 108.6 . . ?
N6 C11 H11B 108.6 . . ?
C10 C11 H11C 108.6 . . ?
N6 C11 H11C 108.6 . . ?
H11B C11 H11C 107.5 . . ?
N5 C12 N6 125.8(3) . . ?
N5 C12 C13 116.6(3) . . ?
N6 C12 C13 117.6(3) . . ?
N8 C13 N7 125.1(3) . . ?
N8 C13 C12 115.5(3) . . ?
N7 C13 C12 119.4(3) . . ?
N7 C14 C15 111.0(4) . . ?
N7 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N7 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 H15A 107.8 . . ?
C16 C15 H15A 107.8 . . ?
C14 C15 H15B 107.8 . . ?
C16 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 N8 114.1(3) . . ?
C15 C16 H16A 108.7 . . ?
N8 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
N8 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N9 C17 C18 115.1(3) . . ?
N9 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N9 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 109.0(4) . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 N10 109.2(3) . . ?
C18 C19 H19A 109.8 . . ?
N10 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
N10 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N9 C20 N10 124.0(3) . . ?
N9 C20 C21 117.4(3) . . ?
N10 C20 C21 118.5(3) . . ?
N12 C21 N11 126.2(3) . . ?
N12 C21 C20 114.7(3) . . ?
N11 C21 C20 119.0(3) . . ?
C23 C22 N11 112.6(4) . . ?
C23 C22 H22A 109.1 . . ?
N11 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
N11 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23A 107.3 . . ?
C24 C23 H23A 107.3 . . ?
C22 C23 H23B 107.3 . . ?
C24 C23 H23B 107.3 . . ?
H23A C23 H23B 106.9 . . ?
C23 C24 N12 115.7(3) . . ?
C23 C24 H24A 108.4 . . ?
N12 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
N12 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C30 C25 C26 113.5(3) . . ?
C30 C25 B1 120.5(3) . . ?
C26 C25 B1 126.0(3) . . ?
C27 C26 C25 123.1(3) . . ?
C27 C26 H26A 118.4 . . ?
C25 C26 H26A 118.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 123.3(3) . . ?
C29 C30 H30A 118.3 . . ?
C25 C30 H30A 118.3 . . ?
C32 C31 C36 114.0(3) . . ?
C32 C31 B1 126.2(3) . . ?
C36 C31 B1 119.8(3) . . ?
C33 C32 C31 123.6(3) . . ?
C33 C32 H32A 118.2 . . ?
C31 C32 H32A 118.2 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C35 C36 C31 123.7(3) . . ?
C35 C36 H36A 118.1 . . ?
C31 C36 H36A 118.1 . . ?
C38 C37 C42 114.0(3) . . ?
C38 C37 B1 125.7(3) . . ?
C42 C37 B1 120.3(3) . . ?
C37 C38 C39 123.5(3) . . ?
C37 C38 H38A 118.3 . . ?
C39 C38 H38A 118.3 . . ?
C40 C39 C38 121.9(4) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C41 118.2(4) . . ?
C39 C40 H40A 120.9 . . ?
C41 C40 H40A 120.9 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C37 C42 C41 121.7(4) . . ?
C37 C42 H42A 119.1 . . ?
C41 C42 H42A 119.1 . . ?
C44 C43 C48 114.3(3) . . ?
C44 C43 B1 124.9(3) . . ?
C48 C43 B1 120.6(3) . . ?
C43 C44 C45 123.4(3) . . ?
C43 C44 H44A 118.3 . . ?
C45 C44 H44A 118.3 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 118.7(3) . . ?
C45 C46 H46A 120.7 . . ?
C47 C46 H46A 120.7 . . ?
C46 C47 C48 119.1(4) . . ?
C46 C47 H47A 120.4 . . ?
C48 C47 H47A 120.4 . . ?
C43 C48 C47 123.8(3) . . ?
C43 C48 H48A 118.1 . . ?
C47 C48 H48A 118.1 . . ?
C50 C49 C54 114.8(3) . . ?
C50 C49 B2 123.8(3) . . ?
C54 C49 B2 121.4(3) . . ?
C49 C50 C51 123.6(3) . . ?
C49 C50 H50A 118.2 . . ?
C51 C50 H50A 118.2 . . ?
C52 C51 C50 119.5(4) . . ?
C52 C51 H51A 120.3 . . ?
C50 C51 H51A 120.3 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C49 C54 C53 121.6(4) . . ?
C49 C54 H54A 119.2 . . ?
C53 C54 H54A 119.2 . . ?
C56 C55 C60 114.1(3) . . ?
C56 C55 B2 125.0(3) . . ?
C60 C55 B2 120.8(3) . . ?
C55 C56 C57 123.2(4) . . ?
C55 C56 H56A 118.4 . . ?
C57 C56 H56A 118.4 . . ?
C58 C57 C56 119.9(4) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C59 119.0(4) . . ?
C57 C58 H58A 120.5 . . ?
C59 C58 H58A 120.5 . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C55 123.7(4) . . ?
C59 C60 H60A 118.1 . . ?
C55 C60 H60A 118.1 . . ?
C66 C61 C62 114.9(3) . . ?
C66 C61 B2 123.8(3) . . ?
C62 C61 B2 121.1(3) . . ?
C61 C62 C63 122.9(4) . . ?
C61 C62 H62A 118.5 . . ?
C63 C62 H62A 118.5 . . ?
C64 C63 C62 119.5(4) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.5(4) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C61 C66 C65 122.0(4) . . ?
C61 C66 H66A 119.0 . . ?
C65 C66 H66A 119.0 . . ?
C72 C67 C68 114.6(3) . . ?
C72 C67 B2 124.3(3) . . ?
C68 C67 B2 121.0(3) . . ?
C69 C68 C67 123.3(4) . . ?
C69 C68 H68A 118.3 . . ?
C67 C68 H68A 118.3 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 119.9(4) . . ?
C69 C70 H70A 120.1 . . ?
C71 C70 H70A 120.1 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C67 C72 C71 122.3(4) . . ?
C67 C72 H72A 118.9 . . ?
C71 C72 H72A 118.9 . . ?
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 N8 2.144(3) . ?
Fe1 N1 2.161(3) . ?
Fe1 N9 2.164(2) . ?
Fe1 N5 2.185(2) . ?
Fe1 N4 2.186(2) . ?
Fe1 N12 2.192(3) . ?
N1 C4 1.279(3) . ?
N1 C1 1.469(4) . ?
N2 C4 1.335(3) . ?
N2 C3 1.442(4) . ?
N2 H2A 0.8600 . ?
N3 C5 1.354(3) . ?
N3 C6 1.445(4) . ?
N3 C62 3.328(4) 1_655 ?
N3 H3A 0.8600 . ?
N4 C5 1.286(3) . ?
N4 C8 1.468(4) . ?
N5 C12 1.288(3) . ?
N5 C9 1.443(4) . ?
N6 C12 1.353(3) . ?
N6 C11 1.433(4) . ?
N6 H6A 0.8600 . ?
N7 C13 1.340(4) . ?
N7 C14 1.429(4) . ?
N7 H7A 0.8600 . ?
N8 C13 1.304(3) . ?
N8 C16 1.459(4) . ?
N9 C20 1.281(4) . ?
N9 C17 1.458(4) . ?
N10 C20 1.338(3) . ?
N10 C19 1.447(4) . ?
N10 H10A 0.8600 . ?
N11 C21 1.336(4) . ?
N11 C22 1.441(5) . ?
N11 H11A 0.8600 . ?
N12 C21 1.288(4) . ?
N12 C24 1.454(4) . ?
B1 C37 1.638(5) . ?
B1 C25 1.640(5) . ?
B1 C43 1.648(4) . ?
B1 C31 1.655(5) . ?
B2 C61 1.641(5) . ?
B2 C49 1.644(5) . ?
B2 C55 1.645(5) . ?
B2 C67 1.646(5) . ?
C1 C2 1.396(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.335(5) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 C5 1.478(4) . ?
C6 C7 1.377(5) . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.482(5) . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.511(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.342(5) . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.489(4) . ?
C14 C15 1.435(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.448(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.468(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.433(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.494(4) . ?
C22 C23 1.393(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.407(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.397(4) . ?
C25 C26 1.398(4) . ?
C26 C27 1.381(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.349(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.367(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.380(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.356(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.382(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.385(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.368(4) . ?
C37 C42 1.377(4) . ?
C38 C39 1.403(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.301(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.357(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.430(5) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.371(4) . ?
C43 C48 1.388(4) . ?
C44 C45 1.376(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.367(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.372(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.389(4) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.388(4) . ?
C49 C54 1.393(4) . ?
C50 C51 1.394(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.355(5) . ?
C51 H51A 0.9300 . ?
C52 C53 1.347(5) . ?
C52 H52A 0.9300 . ?
C53 C54 1.417(5) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.388(4) . ?
C55 C60 1.403(4) . ?
C56 C57 1.396(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.374(6) . ?
C57 H57A 0.9300 . ?
C58 C59 1.375(6) . ?
C58 H58A 0.9300 . ?
C59 C60 1.374(5) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C66 1.384(4) . ?
C61 C62 1.406(5) . ?
C62 C63 1.410(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.340(6) . ?
C63 H63A 0.9300 . ?
C64 C65 1.362(6) . ?
C64 H64A 0.9300 . ?
C65 C66 1.416(5) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C72 1.392(4) . ?
C67 C68 1.406(4) . ?
C68 C69 1.383(5) . ?
C68 H68A 0.9300 . ?
C69 C70 1.343(6) . ?
C69 H69A 0.9300 . ?
C70 C71 1.384(6) . ?
C70 H70A 0.9300 . ?
C71 C72 1.396(5) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
