#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/26/4122610.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_4122610
loop_
_publ_author_name
'Lin, Hsiu-Jung'
'Siretanu, Diana'
'Dickie, Diane A.'
'Subedi, Deepak'
'Scepaniak, Jeremiah J.'
'Mitcov, Dmitri'
'Clérac, Rodolphe'
'Smith, Jeremy M.'
_publ_section_title
;
 Steric and electronic control of the spin state in three-fold symmetric,
 four-coordinate iron(II) complexes.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13326
_journal_page_last               13332
_journal_paper_doi               10.1021/ja506425a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C65.5 H62 B F9 Fe N7 P'
_chemical_formula_weight         1215.85
_chemical_name_common            DSA40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2014.5-0'
_cell_angle_alpha                90
_cell_angle_beta                 90.4530(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4029(6)
_cell_length_b                   13.1509(4)
_cell_length_c                   41.0430(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.5941
_cell_measurement_theta_min      2.6812
_cell_volume                     12091.6(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'direct methods'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            138214
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.207
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+17.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                14385
_reflns_number_total             17004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja506425a_si_002.cif
_cod_data_source_block           PCF3Ph
_cod_depositor_comments
'Adding full bibliography for 4122605--4122610.cif.'
_cod_original_formula_sum        'C65.50 H62 B F9 Fe N7 P'
_cod_database_code               4122610
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.17966(2) 0.16205(2) 0.16019(2) 0.02509(6) Uani d . . . 1.0 . .
B B1 0.14149(9) 0.11462(15) 0.23326(4) 0.0296(4) Uani d . . . 1.0 . .
P P2 0.21980(2) 0.20982(3) 0.08249(2) 0.02445(8) Uani d . . . 1.0 . .
N N1 0.21105(7) 0.11672(12) 0.22926(3) 0.0314(3) Uani d . . . 1.0 . .
N N2 0.12029(7) 0.02706(11) 0.20950(3) 0.0310(3) Uani d . . . 1.0 . .
N N3 0.11614(7) -0.05760(11) 0.16428(3) 0.0331(3) Uani d . . . 1.0 . .
N N4 0.11490(7) 0.21690(12) 0.21967(3) 0.0336(3) Uani d . . . 1.0 . .
N N5 0.09329(8) 0.33868(13) 0.18620(4) 0.0396(4) Uani d . . . 1.0 . .
N N6 0.19956(7) 0.18734(12) 0.11700(3) 0.0366(3) Uani d . . . 1.0 . .
N N7 0.29583(7) 0.12727(13) 0.20468(3) 0.0352(3) Uani d . . . 1.0 . .
C C1 0.23674(8) 0.14564(13) 0.20070(4) 0.0301(3) Uani d . . . 1.0 . .
C C2 0.25450(9) 0.07602(17) 0.24969(5) 0.0439(5) Uani d . . . 1.0 . .
H H2 0.2479 0.0478 0.2707 0.053 Uiso calc U . R 1.0 . .
C C3 0.30730(10) 0.08331(19) 0.23485(5) 0.0491(5) Uani d . . . 1.0 . .
H H3 0.345 0.0626 0.2433 0.059 Uiso calc U . R 1.0 . .
C C4 0.33984(8) 0.15450(15) 0.18080(4) 0.0347(4) Uani d . . . 1.0 . .
C C5 0.35685(8) 0.08260(16) 0.15781(5) 0.0393(4) Uani d . . . 1.0 . .
C C6 0.39858(10) 0.11183(18) 0.13463(5) 0.0473(5) Uani d . . . 1.0 . .
H H6 0.4108 0.064 0.1187 0.057 Uiso calc U . R 1.0 . .
C C7 0.42274(10) 0.20901(19) 0.13422(5) 0.0491(5) Uani d . . . 1.0 . .
C C8 0.40416(10) 0.27852(17) 0.15746(5) 0.0459(5) Uani d . . . 1.0 . .
H H8 0.4205 0.3452 0.1573 0.055 Uiso calc U . R 1.0 . .
C C9 0.36218(9) 0.25337(16) 0.18099(5) 0.0402(4) Uani d . . . 1.0 . .
C C10 0.34122(12) 0.32963(19) 0.20581(6) 0.0556(6) Uani d . . . 1.0 . .
H H10A 0.2979 0.338 0.2038 0.083 Uiso calc U . R 1.0 . .
H H10B 0.3609 0.3951 0.202 0.083 Uiso calc U . R 1.0 . .
H H10C 0.3513 0.3053 0.2277 0.083 Uiso calc U . R 1.0 . .
C C11 0.46833(14) 0.2379(3) 0.10892(7) 0.0743(8) Uani d . . . 1.0 . .
H H11A 0.4691 0.312 0.1065 0.111 Uiso calc U . R 1.0 . .
H H11B 0.4576 0.2066 0.088 0.111 Uiso calc U . R 1.0 . .
H H11C 0.5078 0.2139 0.1158 0.111 Uiso calc U . R 1.0 . .
C C12 0.33017(11) -0.02217(18) 0.15785(6) 0.0513(5) Uani d . . . 1.0 . .
H H12A 0.3384 -0.055 0.1788 0.077 Uiso calc U . R 1.0 . .
H H12B 0.3478 -0.0625 0.1403 0.077 Uiso calc U . R 1.0 . .
H H12C 0.2869 -0.0173 0.1544 0.077 Uiso calc U . R 1.0 . .
C C13 0.13527(8) 0.03155(13) 0.17721(4) 0.0296(3) Uani d . . . 1.0 . .
C C14 0.09296(10) -0.06516(15) 0.21588(4) 0.0407(4) Uani d . . . 1.0 . .
H H14 0.0789 -0.0873 0.2365 0.049 Uiso calc U . R 1.0 . .
C C15 0.08974(10) -0.11816(16) 0.18782(5) 0.0440(5) Uani d . . . 1.0 . .
H H15 0.0728 -0.1837 0.1848 0.053 Uiso calc U . R 1.0 . .
C C16 0.12903(8) -0.08946(13) 0.13156(4) 0.0300(3) Uani d . . . 1.0 . .
C C17 0.09979(8) -0.04221(13) 0.10548(4) 0.0306(3) Uani d . . . 1.0 . .
C C18 0.11540(8) -0.07149(14) 0.07405(4) 0.0328(3) Uani d . . . 1.0 . .
H H18 0.0963 -0.0396 0.056 0.039 Uiso calc U . R 1.0 . .
C C19 0.15790(8) -0.14576(15) 0.06834(4) 0.0356(4) Uani d . . . 1.0 . .
C C20 0.18494(9) -0.19281(14) 0.09492(5) 0.0374(4) Uani d . . . 1.0 . .
H H20 0.2134 -0.2451 0.0912 0.045 Uiso calc U . R 1.0 . .
C C21 0.17163(8) -0.16565(13) 0.12687(4) 0.0345(4) Uani d . . . 1.0 . .
C C22 0.20329(11) -0.21654(17) 0.15495(5) 0.0491(5) Uani d . . . 1.0 . .
H H22A 0.2398 -0.2492 0.1471 0.074 Uiso calc U . R 1.0 . .
H H22B 0.1771 -0.2679 0.1645 0.074 Uiso calc U . R 1.0 . .
H H22C 0.2136 -0.1656 0.1715 0.074 Uiso calc U . R 1.0 . .
C C23 0.17523(10) -0.17258(19) 0.03395(5) 0.0497(5) Uani d . . . 1.0 . .
H H23A 0.2076 -0.1279 0.0269 0.075 Uiso calc U . R 1.0 . .
H H23B 0.1407 -0.1638 0.0194 0.075 Uiso calc U . R 1.0 . .
H H23C 0.1886 -0.2435 0.0332 0.075 Uiso calc U . R 1.0 . .
C C24 0.05304(9) 0.03786(17) 0.11072(5) 0.0424(4) Uani d . . . 1.0 . .
H H24A 0.0723 0.1016 0.1173 0.064 Uiso calc U . R 1.0 . .
H H24B 0.0257 0.0156 0.1278 0.064 Uiso calc U . R 1.0 . .
H H24C 0.0306 0.0486 0.0904 0.064 Uiso calc U . R 1.0 . .
C C25 0.12360(8) 0.24981(13) 0.18862(4) 0.0299(3) Uani d . . . 1.0 . .
C C26 0.07893(12) 0.28483(18) 0.23606(5) 0.0569(7) Uani d . . . 1.0 . .
H H26 0.0662 0.2788 0.258 0.068 Uiso calc U . R 1.0 . .
C C27 0.06514(13) 0.3609(2) 0.21551(5) 0.0652(8) Uani d . . . 1.0 . .
H H27 0.041 0.4185 0.2201 0.078 Uiso calc U . R 1.0 . .
C C28 0.09197(8) 0.39929(14) 0.15699(4) 0.0340(4) Uani d . . . 1.0 . .
C C29 0.14302(9) 0.45294(14) 0.14839(4) 0.0356(4) Uani d . . . 1.0 . .
C C30 0.14157(9) 0.50894(14) 0.11952(4) 0.0359(4) Uani d . . . 1.0 . .
H H30 0.176 0.5463 0.1134 0.043 Uiso calc U . R 1.0 . .
C C31 0.09141(9) 0.51171(14) 0.09953(4) 0.0351(4) Uani d . . . 1.0 . .
C C32 0.04154(9) 0.45752(15) 0.10916(5) 0.0388(4) Uani d . . . 1.0 . .
H H32 0.0067 0.4597 0.0959 0.047 Uiso calc U . R 1.0 . .
C C33 0.04072(8) 0.39989(15) 0.13768(5) 0.0382(4) Uani d . . . 1.0 . .
C C34 -0.01341(11) 0.3395(2) 0.14683(7) 0.0644(7) Uani d . . . 1.0 . .
H H34A -0.0359 0.3765 0.1634 0.097 Uiso calc U . R 1.0 . .
H H34B -0.001 0.2733 0.1555 0.097 Uiso calc U . R 1.0 . .
H H34C -0.0387 0.3293 0.1275 0.097 Uiso calc U . R 1.0 . .
C C35 0.09176(11) 0.57043(18) 0.06792(5) 0.0493(5) Uani d . . . 1.0 . .
H H35A 0.0559 0.5536 0.0552 0.074 Uiso calc U . R 1.0 . .
H H35B 0.1274 0.5523 0.0555 0.074 Uiso calc U . R 1.0 . .
H H35C 0.0922 0.6435 0.0726 0.074 Uiso calc U . R 1.0 . .
C C36 0.19891(11) 0.4493(2) 0.16895(5) 0.0537(5) Uani d . . . 1.0 . .
H H36A 0.1883 0.4541 0.192 0.081 Uiso calc U . R 1.0 . .
H H36B 0.2249 0.5063 0.1632 0.081 Uiso calc U . R 1.0 . .
H H36C 0.2198 0.385 0.165 0.081 Uiso calc U . R 1.0 . .
C C37 0.12111(8) 0.10452(13) 0.27072(4) 0.0300(3) Uani d . . . 1.0 . .
C C38 0.06633(8) 0.06542(18) 0.27989(4) 0.0425(5) Uani d . . . 1.0 . .
H H38 0.0411 0.0372 0.2635 0.051 Uiso calc U . R 1.0 . .
C C39 0.04663(8) 0.06568(17) 0.31198(5) 0.0411(4) Uani d . . . 1.0 . .
H H39 0.0086 0.0382 0.3171 0.049 Uiso calc U . R 1.0 . .
C C40 0.08207(8) 0.10558(16) 0.33606(4) 0.0373(4) Uani d . . . 1.0 . .
H H40 0.0696 0.104 0.3581 0.045 Uiso calc U . R 1.0 . .
C C41 0.13580(10) 0.1478(2) 0.32798(4) 0.0533(6) Uani d . . . 1.0 . .
H H41 0.1604 0.1768 0.3445 0.064 Uiso calc U . R 1.0 . .
C C42 0.15472(10) 0.14849(17) 0.29569(4) 0.0450(5) Uani d . . . 1.0 . .
H H42 0.1917 0.1799 0.2906 0.054 Uiso calc U . R 1.0 . .
C C43 0.25169(7) 0.33621(12) 0.07599(4) 0.0268(3) Uani d . . . 1.0 . .
C C44 0.29459(10) 0.36724(14) 0.09874(4) 0.0396(4) Uani d . . . 1.0 . .
H H44 0.3052 0.3234 0.1163 0.047 Uiso calc U . R 1.0 . .
C C45 0.32179(10) 0.46112(15) 0.09602(5) 0.0429(4) Uani d . . . 1.0 . .
H H45 0.3514 0.4813 0.1114 0.051 Uiso calc U . R 1.0 . .
C C46 0.30584(8) 0.52600(13) 0.07070(4) 0.0321(3) Uani d . . . 1.0 . .
C C47 0.26264(8) 0.49736(13) 0.04842(4) 0.0325(3) Uani d . . . 1.0 . .
H H47 0.2512 0.5425 0.0314 0.039 Uiso calc U . R 1.0 . .
C C48 0.23588(8) 0.40223(13) 0.05092(4) 0.0298(3) Uani d . . . 1.0 . .
H H48 0.2066 0.3822 0.0353 0.036 Uiso calc U . R 1.0 . .
C C49 0.33749(10) 0.62607(14) 0.06780(5) 0.0408(4) Uani d . . . 1.0 . .
F F1 0.39450(8) 0.61490(13) 0.06268(8) 0.1193(10) Uani d . . . 1.0 . .
F F2 0.31576(9) 0.68450(11) 0.04420(3) 0.0766(5) Uani d . . . 1.0 . .
F F3 0.33256(8) 0.68276(10) 0.09435(3) 0.0603(4) Uani d . . . 1.0 . .
C C50 0.27845(7) 0.12641(12) 0.06702(4) 0.0247(3) Uani d . . . 1.0 . .
C C51 0.32363(8) 0.15755(13) 0.04617(4) 0.0332(3) Uani d . . . 1.0 . .
H H51 0.3251 0.2263 0.0391 0.04 Uiso calc U . R 1.0 . .
C C52 0.36639(8) 0.08934(13) 0.03565(4) 0.0334(3) Uani d . . . 1.0 . .
H H52 0.3972 0.1113 0.0215 0.04 Uiso calc U . R 1.0 . .
C C53 0.36401(7) -0.01102(12) 0.04579(4) 0.0268(3) Uani d . . . 1.0 . .
C C54 0.31891(8) -0.04335(13) 0.06654(4) 0.0325(3) Uani d . . . 1.0 . .
H H54 0.3172 -0.1123 0.0734 0.039 Uiso calc U . R 1.0 . .
C C55 0.27673(7) 0.02546(12) 0.07714(4) 0.0300(3) Uani d . . . 1.0 . .
H H55 0.2462 0.0036 0.0915 0.036 Uiso calc U . R 1.0 . .
C C56 0.40849(8) -0.08666(14) 0.03386(5) 0.0352(4) Uani d . . . 1.0 . .
F F6 0.42371(6) -0.15459(10) 0.05688(3) 0.0538(3) Uani d . . . 1.0 . .
F F4 0.45897(6) -0.04422(10) 0.02386(4) 0.0632(4) Uani d . . . 1.0 . .
F F5 0.38720(7) -0.14118(11) 0.00902(3) 0.0583(4) Uani d . . . 1.0 . .
C C57 0.16143(7) 0.19858(12) 0.05122(4) 0.0254(3) Uani d . . . 1.0 . .
C C58 0.10625(8) 0.24265(15) 0.05789(4) 0.0370(4) Uani d . . . 1.0 . .
H H58 0.1013 0.2817 0.0771 0.044 Uiso calc U . R 1.0 . .
C C59 0.05863(8) 0.22977(16) 0.03658(5) 0.0409(4) Uani d . . . 1.0 . .
H H59 0.0213 0.2607 0.0411 0.049 Uiso calc U . R 1.0 . .
C C60 0.06538(7) 0.17171(13) 0.00861(4) 0.0310(3) Uani d . . . 1.0 . .
C C61 0.11972(8) 0.12764(13) 0.00166(4) 0.0306(3) Uani d . . . 1.0 . .
H H61 0.1243 0.088 -0.0175 0.037 Uiso calc U . R 1.0 . .
C C62 0.16770(7) 0.14167(13) 0.02294(4) 0.0282(3) Uani d . . . 1.0 . .
H H62 0.2052 0.1119 0.0181 0.034 Uiso calc U . R 1.0 . .
C C63 0.01314(9) 0.15744(17) -0.01393(5) 0.0414(4) Uani d . . . 1.0 . .
F F7 -0.00690(7) 0.24573(12) -0.02560(4) 0.0654(4) Uani d . . . 1.0 . .
F F8 0.02534(6) 0.10011(12) -0.03964(3) 0.0606(4) Uani d . . . 1.0 . .
F F9 -0.03301(6) 0.11380(15) 0.00093(4) 0.0744(5) Uani d . . . 1.0 . .
C C64 0.5230(3) 0.1248(5) 0.19576(16) 0.0792(9) Uiso d . P . 0.574(4) A 1
H H64A 0.5655 0.108 0.195 0.119 Uiso calc U P R 0.574(4) A 1
H H64B 0.5133 0.1732 0.1783 0.119 Uiso calc U P R 0.574(4) A 1
H H64C 0.4993 0.0628 0.1928 0.119 Uiso calc U P R 0.574(4) A 1
C C65 0.5092(3) 0.1707(5) 0.22749(15) 0.0792(9) Uiso d . P . 0.574(4) A 1
H H65A 0.5427 0.2151 0.2343 0.095 Uiso calc U P R 0.574(4) A 1
H H65B 0.4731 0.2138 0.2252 0.095 Uiso calc U P R 0.574(4) A 1
C C64A 0.5626(4) 0.1214(7) 0.2013(2) 0.0792(9) Uiso d . P . 0.426(4) A 2
H H64D 0.5843 0.1703 0.2149 0.119 Uiso calc U P R 0.426(4) A 2
H H64E 0.5662 0.141 0.1783 0.119 Uiso calc U P R 0.426(4) A 2
H H64F 0.5795 0.0534 0.2044 0.119 Uiso calc U P R 0.426(4) A 2
C C65A 0.4977(4) 0.1207(7) 0.2106(2) 0.0792(9) Uiso d . P . 0.426(4) A 2
H H65C 0.476 0.0648 0.1995 0.095 Uiso calc U P R 0.426(4) A 2
H H65D 0.4783 0.1861 0.205 0.095 Uiso calc U P R 0.426(4) A 2
C C66 0.5 0.1032(4) 0.25 0.0844(13) Uiso d . P S 1.0 . .
H H66A 0.5354 0.0602 0.2544 0.101 Uiso calc U P R 0.5 A 1
H H66B 0.4646 0.0602 0.2456 0.101 Uiso calc U P R 0.5 A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N6 Fe1 C25 . . 125.99(7)
N6 Fe1 C1 . . 128.56(7)
C25 Fe1 C1 . . 88.82(6)
N6 Fe1 C13 . . 125.38(7)
C25 Fe1 C13 . . 88.69(7)
C1 Fe1 C13 . . 86.55(7)
N1 B1 N4 . . 108.77(14)
N1 B1 N2 . . 104.03(13)
N4 B1 N2 . . 107.06(13)
N1 B1 C37 . . 112.97(13)
N4 B1 C37 . . 107.43(13)
N2 B1 C37 . . 116.26(15)
N6 P2 C50 . . 115.30(8)
N6 P2 C43 . . 115.63(8)
C50 P2 C43 . . 102.23(7)
N6 P2 C57 . . 114.88(8)
C50 P2 C57 . . 102.66(7)
C43 P2 C57 . . 104.40(7)
C1 N1 C2 . . 109.16(15)
C1 N1 B1 . . 121.40(13)
C2 N1 B1 . . 128.53(15)
C13 N2 C14 . . 109.41(15)
C13 N2 B1 . . 119.39(14)
C14 N2 B1 . . 130.78(13)
C13 N3 C15 . . 111.03(15)
C13 N3 C16 . . 123.55(14)
C15 N3 C16 . . 124.93(16)
C25 N4 C26 . . 109.80(14)
C25 N4 B1 . . 123.21(13)
C26 N4 B1 . . 126.97(14)
C25 N5 C27 . . 110.35(14)
C25 N5 C28 . . 123.06(14)
C27 N5 C28 . . 126.59(15)
P2 N6 Fe1 . . 176.32(12)
C1 N7 C3 . . 110.84(16)
C1 N7 C4 . . 123.16(14)
C3 N7 C4 . . 125.95(16)
N7 C1 N1 . . 105.37(14)
N7 C1 Fe1 . . 134.61(12)
N1 C1 Fe1 . . 116.78(12)
C3 C2 N1 . . 108.42(16)
C2 C3 N7 . . 106.11(17)
C5 C4 C9 . . 122.54(18)
C5 C4 N7 . . 119.01(18)
C9 C4 N7 . . 118.41(17)
C4 C5 C6 . . 117.68(19)
C4 C5 C12 . . 120.78(18)
C6 C5 C12 . . 121.53(19)
C7 C6 C5 . . 121.7(2)
C8 C7 C6 . . 118.6(2)
C8 C7 C11 . . 121.0(2)
C6 C7 C11 . . 120.4(2)
C7 C8 C9 . . 121.9(2)
C4 C9 C8 . . 117.52(19)
C4 C9 C10 . . 120.7(2)
C8 C9 C10 . . 121.8(2)
N3 C13 N2 . . 105.21(14)
N3 C13 Fe1 . . 136.37(11)
N2 C13 Fe1 . . 118.41(12)
C15 C14 N2 . . 108.20(15)
C14 C15 N3 . . 106.14(17)
C17 C16 C21 . . 122.00(15)
C17 C16 N3 . . 119.31(15)
C21 C16 N3 . . 118.67(15)
C18 C17 C16 . . 117.84(16)
C18 C17 C24 . . 120.44(16)
C16 C17 C24 . . 121.72(15)
C19 C18 C17 . . 121.96(17)
C18 C19 C20 . . 118.50(16)
C18 C19 C23 . . 120.37(18)
C20 C19 C23 . . 121.11(19)
C19 C20 C21 . . 121.98(17)
C20 C21 C16 . . 117.69(17)
C20 C21 C22 . . 120.22(18)
C16 C21 C22 . . 122.09(17)
N5 C25 N4 . . 105.51(14)
N5 C25 Fe1 . . 138.14(12)
N4 C25 Fe1 . . 116.24(11)
C27 C26 N4 . . 107.94(16)
C26 C27 N5 . . 106.39(17)
C33 C28 C29 . . 121.95(15)
C33 C28 N5 . . 119.31(17)
C29 C28 N5 . . 118.70(17)
C28 C29 C30 . . 117.99(17)
C28 C29 C36 . . 121.55(17)
C30 C29 C36 . . 120.44(19)
C31 C30 C29 . . 121.97(18)
C32 C31 C30 . . 118.00(16)
C32 C31 C35 . . 121.18(18)
C30 C31 C35 . . 120.81(18)
C31 C32 C33 . . 122.33(18)
C28 C33 C32 . . 117.74(18)
C28 C33 C34 . . 121.32(18)
C32 C33 C34 . . 120.93(19)
C38 C37 C42 . . 115.41(15)
C38 C37 B1 . . 123.21(15)
C42 C37 B1 . . 120.78(16)
C37 C38 C39 . . 122.98(17)
C40 C39 C38 . . 119.87(18)
C39 C40 C41 . . 119.14(16)
C40 C41 C42 . . 120.51(18)
C37 C42 C41 . . 121.99(18)
C48 C43 C44 . . 118.87(16)
C48 C43 P2 . . 125.30(13)
C44 C43 P2 . . 115.82(12)
C45 C44 C43 . . 120.59(16)
C44 C45 C46 . . 119.89(18)
C47 C46 C45 . . 120.22(16)
C47 C46 C49 . . 121.12(16)
C45 C46 C49 . . 118.64(17)
C46 C47 C48 . . 119.84(15)
C43 C48 C47 . . 120.57(16)
F1 C49 F3 . . 106.5(2)
F1 C49 F2 . . 107.6(2)
F3 C49 F2 . . 104.01(16)
F1 C49 C46 . . 112.21(17)
F3 C49 C46 . . 112.68(15)
F2 C49 C46 . . 113.29(18)
C55 C50 C51 . . 119.09(15)
C55 C50 P2 . . 116.53(12)
C51 C50 P2 . . 124.38(12)
C52 C51 C50 . . 120.63(15)
C51 C52 C53 . . 119.69(15)
C52 C53 C54 . . 120.30(15)
C52 C53 C56 . . 120.58(15)
C54 C53 C56 . . 119.09(15)
C55 C54 C53 . . 119.60(15)
C54 C55 C50 . . 120.68(15)
F4 C56 F5 . . 106.89(16)
F4 C56 F6 . . 106.55(16)
F5 C56 F6 . . 105.54(15)
F4 C56 C53 . . 113.15(15)
F5 C56 C53 . . 111.95(15)
F6 C56 C53 . . 112.26(15)
C62 C57 C58 . . 118.91(15)
C62 C57 P2 . . 123.56(12)
C58 C57 P2 . . 117.28(12)
C59 C58 C57 . . 120.34(16)
C58 C59 C60 . . 120.09(16)
C61 C60 C59 . . 120.27(16)
C61 C60 C63 . . 120.38(16)
C59 C60 C63 . . 119.35(16)
C60 C61 C62 . . 119.51(15)
C57 C62 C61 . . 120.87(15)
F8 C63 F7 . . 106.27(16)
F8 C63 F9 . . 106.52(19)
F7 C63 F9 . . 106.20(17)
F8 C63 C60 . . 113.43(16)
F7 C63 C60 . . 111.85(18)
F9 C63 C60 . . 112.08(16)
C66 C65 C64 . . 112.7(5)
C66 C65 C65 . 2_655 43.1(3)
C64 C65 C65 . 2_655 155.8(4)
C64A C65A C66 . . 103.3(6)
C65 C66 C65 . 2_655 93.8(7)
C65A C66 C65A 2_655 . 163.8(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 N6 . 1.8611(14)
Fe1 C25 . 2.0722(16)
Fe1 C1 . 2.1005(16)
Fe1 C13 . 2.1056(18)
B1 N1 . 1.569(2)
B1 N4 . 1.572(2)
B1 N2 . 1.580(2)
B1 C37 . 1.613(2)
P2 N6 . 1.5196(14)
P2 C50 . 1.8293(16)
P2 C43 . 1.8295(17)
P2 C57 . 1.8310(16)
N1 C1 . 1.364(2)
N1 C2 . 1.387(2)
N2 C13 . 1.3709(19)
N2 C14 . 1.384(2)
N3 C13 . 1.355(2)
N3 C15 . 1.388(2)
N3 C16 . 1.438(2)
N4 C25 . 1.3613(19)
N4 C26 . 1.381(2)
N5 C25 . 1.355(2)
N5 C27 . 1.394(2)
N5 C28 . 1.440(2)
N7 C1 . 1.354(2)
N7 C3 . 1.389(2)
N7 C4 . 1.441(2)
C2 C3 . 1.338(3)
C4 C5 . 1.391(3)
C4 C9 . 1.393(3)
C5 C6 . 1.393(3)
C5 C12 . 1.502(3)
C6 C7 . 1.388(3)
C7 C8 . 1.387(3)
C7 C11 . 1.511(3)
C8 C9 . 1.393(3)
C9 C10 . 1.507(3)
C14 C15 . 1.348(3)
C16 C17 . 1.397(2)
C16 C21 . 1.398(3)
C17 C18 . 1.394(2)
C17 C24 . 1.502(3)
C18 C19 . 1.385(3)
C19 C20 . 1.389(3)
C19 C23 . 1.509(2)
C20 C21 . 1.394(3)
C21 C22 . 1.505(3)
C26 C27 . 1.343(3)
C28 C33 . 1.390(3)
C28 C29 . 1.392(3)
C29 C30 . 1.395(2)
C29 C36 . 1.505(3)
C30 C31 . 1.387(3)
C31 C32 . 1.385(3)
C31 C35 . 1.510(2)
C32 C33 . 1.395(2)
C33 C34 . 1.500(3)
C37 C38 . 1.385(3)
C37 C42 . 1.393(3)
C38 C39 . 1.392(2)
C39 C40 . 1.368(3)
C40 C41 . 1.369(3)
C41 C42 . 1.395(2)
C43 C48 . 1.390(2)
C43 C44 . 1.396(2)
C44 C45 . 1.382(3)
C45 C46 . 1.389(3)
C46 C47 . 1.379(3)
C46 C49 . 1.500(3)
C47 C48 . 1.391(2)
C49 F1 . 1.304(3)
C49 F3 . 1.326(2)
C49 F2 . 1.326(3)
C50 C55 . 1.392(2)
C50 C51 . 1.392(2)
C51 C52 . 1.384(2)
C52 C53 . 1.385(2)
C53 C54 . 1.393(2)
C53 C56 . 1.493(2)
C54 C55 . 1.381(2)
C56 F4 . 1.329(2)
C56 F5 . 1.331(2)
C56 F6 . 1.342(2)
C57 C62 . 1.389(2)
C57 C58 . 1.394(2)
C58 C59 . 1.384(3)
C59 C60 . 1.388(3)
C60 C61 . 1.380(2)
C60 C63 . 1.498(3)
C61 C62 . 1.392(2)
C63 F8 . 1.327(3)
C63 F7 . 1.332(2)
C63 F9 . 1.334(2)
C64 C65 . 1.470(9)
C65 C66 . 1.299(7)
C65 C65 2_655 1.896(12)
C64A C65A . 1.505(12)
C65A C66 . 1.634(9)
C66 C65 2_655 1.299(7)
C66 C65A 2_655 1.634(9)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 B1 N1 C1 . . -47.1(2)
N2 B1 N1 C1 . . 66.75(19)
C37 B1 N1 C1 . . -166.29(15)
N4 B1 N1 C2 . . 144.98(18)
N2 B1 N1 C2 . . -101.2(2)
C37 B1 N1 C2 . . 25.8(3)
N1 B1 N2 C13 . . -56.06(18)
N4 B1 N2 C13 . . 59.00(19)
C37 B1 N2 C13 . . 179.05(14)
N1 B1 N2 C14 . . 115.66(19)
N4 B1 N2 C14 . . -129.28(19)
C37 B1 N2 C14 . . -9.2(3)
N1 B1 N4 C25 . . 57.2(2)
N2 B1 N4 C25 . . -54.7(2)
C37 B1 N4 C25 . . 179.76(16)
N1 B1 N4 C26 . . -124.6(2)
N2 B1 N4 C26 . . 123.5(2)
C37 B1 N4 C26 . . -2.0(3)
C3 N7 C1 N1 . . 2.5(2)
C4 N7 C1 N1 . . -175.25(16)
C3 N7 C1 Fe1 . . -155.59(17)
C4 N7 C1 Fe1 . . 26.7(3)
C2 N1 C1 N7 . . -3.1(2)
B1 N1 C1 N7 . . -173.15(15)
C2 N1 C1 Fe1 . . 159.54(14)
B1 N1 C1 Fe1 . . -10.5(2)
C1 N1 C2 C3 . . 2.7(2)
B1 N1 C2 C3 . . 171.82(19)
N1 C2 C3 N7 . . -1.1(3)
C1 N7 C3 C2 . . -0.8(3)
C4 N7 C3 C2 . . 176.80(19)
C1 N7 C4 C5 . . -93.7(2)
C3 N7 C4 C5 . . 89.0(2)
C1 N7 C4 C9 . . 84.1(2)
C3 N7 C4 C9 . . -93.2(2)
C9 C4 C5 C6 . . 1.0(3)
N7 C4 C5 C6 . . 178.70(17)
C9 C4 C5 C12 . . -178.03(19)
N7 C4 C5 C12 . . -0.3(3)
C4 C5 C6 C7 . . 0.1(3)
C12 C5 C6 C7 . . 179.1(2)
C5 C6 C7 C8 . . -0.5(3)
C5 C6 C7 C11 . . 179.4(2)
C6 C7 C8 C9 . . 0.0(3)
C11 C7 C8 C9 . . 180.0(2)
C5 C4 C9 C8 . . -1.5(3)
N7 C4 C9 C8 . . -179.24(16)
C5 C4 C9 C10 . . 178.31(19)
N7 C4 C9 C10 . . 0.6(3)
C7 C8 C9 C4 . . 1.0(3)
C7 C8 C9 C10 . . -178.8(2)
C15 N3 C13 N2 . . -0.3(2)
C16 N3 C13 N2 . . -172.62(15)
C15 N3 C13 Fe1 . . 178.84(15)
C16 N3 C13 Fe1 . . 6.5(3)
C14 N2 C13 N3 . . 0.75(19)
B1 N2 C13 N3 . . 174.11(14)
C14 N2 C13 Fe1 . . -178.58(12)
B1 N2 C13 Fe1 . . -5.2(2)
C13 N2 C14 C15 . . -0.9(2)
B1 N2 C14 C15 . . -173.30(18)
N2 C14 C15 N3 . . 0.7(2)
C13 N3 C15 C14 . . -0.3(2)
C16 N3 C15 C14 . . 171.92(18)
C13 N3 C16 C17 . . -73.2(2)
C15 N3 C16 C17 . . 115.6(2)
C13 N3 C16 C21 . . 105.5(2)
C15 N3 C16 C21 . . -65.8(2)
C21 C16 C17 C18 . . -1.6(3)
N3 C16 C17 C18 . . 176.99(15)
C21 C16 C17 C24 . . 178.54(18)
N3 C16 C17 C24 . . -2.9(3)
C16 C17 C18 C19 . . 0.8(3)
C24 C17 C18 C19 . . -179.36(17)
C17 C18 C19 C20 . . 0.8(3)
C17 C18 C19 C23 . . -177.71(17)
C18 C19 C20 C21 . . -1.6(3)
C23 C19 C20 C21 . . 176.85(18)
C19 C20 C21 C16 . . 0.9(3)
C19 C20 C21 C22 . . -178.23(18)
C17 C16 C21 C20 . . 0.8(3)
N3 C16 C21 C20 . . -177.79(16)
C17 C16 C21 C22 . . 179.88(18)
N3 C16 C21 C22 . . 1.3(3)
C27 N5 C25 N4 . . -0.6(3)
C28 N5 C25 N4 . . 179.02(18)
C27 N5 C25 Fe1 . . -176.3(2)
C28 N5 C25 Fe1 . . 3.4(3)
C26 N4 C25 N5 . . 0.6(2)
B1 N4 C25 N5 . . 179.09(17)
C26 N4 C25 Fe1 . . 177.36(17)
B1 N4 C25 Fe1 . . -4.2(2)
C25 N4 C26 C27 . . -0.3(3)
B1 N4 C26 C27 . . -178.8(2)
N4 C26 C27 N5 . . -0.1(3)
C25 N5 C27 C26 . . 0.4(3)
C28 N5 C27 C26 . . -179.2(2)
C25 N5 C28 C33 . . 105.1(2)
C27 N5 C28 C33 . . -75.3(3)
C25 N5 C28 C29 . . -72.7(3)
C27 N5 C28 C29 . . 106.9(3)
C33 C28 C29 C30 . . 0.4(3)
N5 C28 C29 C30 . . 178.18(16)
C33 C28 C29 C36 . . -178.12(19)
N5 C28 C29 C36 . . -0.3(3)
C28 C29 C30 C31 . . -0.4(3)
C36 C29 C30 C31 . . 178.17(19)
C29 C30 C31 C32 . . 0.7(3)
C29 C30 C31 C35 . . -178.14(18)
C30 C31 C32 C33 . . -1.0(3)
C35 C31 C32 C33 . . 177.79(19)
C29 C28 C33 C32 . . -0.7(3)
N5 C28 C33 C32 . . -178.49(17)
C29 C28 C33 C34 . . 178.4(2)
N5 C28 C33 C34 . . 0.6(3)
C31 C32 C33 C28 . . 1.0(3)
C31 C32 C33 C34 . . -178.1(2)
N1 B1 C37 C38 . . -156.08(18)
N4 B1 C37 C38 . . 84.0(2)
N2 B1 C37 C38 . . -35.9(2)
N1 B1 C37 C42 . . 33.2(2)
N4 B1 C37 C42 . . -86.8(2)
N2 B1 C37 C42 . . 153.38(18)
C42 C37 C38 C39 . . -2.6(3)
B1 C37 C38 C39 . . -173.74(19)
C37 C38 C39 C40 . . -0.2(3)
C38 C39 C40 C41 . . 2.1(3)
C39 C40 C41 C42 . . -1.2(4)
C38 C37 C42 C41 . . 3.5(3)
B1 C37 C42 C41 . . 174.9(2)
C40 C41 C42 C37 . . -1.8(4)
N6 P2 C43 C48 . . -131.28(15)
C50 P2 C43 C48 . . 102.63(15)
C57 P2 C43 C48 . . -4.05(16)
N6 P2 C43 C44 . . 47.72(17)
C50 P2 C43 C44 . . -78.37(15)
C57 P2 C43 C44 . . 174.95(14)
C48 C43 C44 C45 . . -1.3(3)
P2 C43 C44 C45 . . 179.63(16)
C43 C44 C45 C46 . . 0.9(3)
C44 C45 C46 C47 . . 0.5(3)
C44 C45 C46 C49 . . -178.15(19)
C45 C46 C47 C48 . . -1.4(3)
C49 C46 C47 C48 . . 177.20(16)
C44 C43 C48 C47 . . 0.4(2)
P2 C43 C48 C47 . . 179.36(13)
C46 C47 C48 C43 . . 1.0(2)
C47 C46 C49 F1 . . -116.2(2)
C45 C46 C49 F1 . . 62.4(3)
C47 C46 C49 F3 . . 123.6(2)
C45 C46 C49 F3 . . -57.8(3)
C47 C46 C49 F2 . . 5.8(3)
C45 C46 C49 F2 . . -175.53(19)
N6 P2 C50 C55 . . 34.82(16)
C43 P2 C50 C55 . . 161.12(13)
C57 P2 C50 C55 . . -90.85(13)
N6 P2 C50 C51 . . -145.19(15)
C43 P2 C50 C51 . . -18.90(16)
C57 P2 C50 C51 . . 89.13(16)
C55 C50 C51 C52 . . -0.1(3)
P2 C50 C51 C52 . . 179.88(14)
C50 C51 C52 C53 . . 0.4(3)
C51 C52 C53 C54 . . -0.1(3)
C51 C52 C53 C56 . . 177.95(17)
C52 C53 C54 C55 . . -0.4(3)
C56 C53 C54 C55 . . -178.54(16)
C53 C54 C55 C50 . . 0.7(3)
C51 C50 C55 C54 . . -0.4(3)
P2 C50 C55 C54 . . 179.55(14)
C52 C53 C56 F4 . . 23.1(2)
C54 C53 C56 F4 . . -158.75(17)
C52 C53 C56 F5 . . -97.7(2)
C54 C53 C56 F5 . . 80.4(2)
C52 C53 C56 F6 . . 143.78(17)
C54 C53 C56 F6 . . -38.1(2)
N6 P2 C57 C62 . . -128.85(14)
C50 P2 C57 C62 . . -2.90(15)
C43 P2 C57 C62 . . 103.47(14)
N6 P2 C57 C58 . . 45.38(16)
C50 P2 C57 C58 . . 171.33(14)
C43 P2 C57 C58 . . -82.31(15)
C62 C57 C58 C59 . . -0.1(3)
P2 C57 C58 C59 . . -174.56(16)
C57 C58 C59 C60 . . 0.8(3)
C58 C59 C60 C61 . . -0.9(3)
C58 C59 C60 C63 . . 179.18(18)
C59 C60 C61 C62 . . 0.1(3)
C63 C60 C61 C62 . . -179.90(17)
C58 C57 C62 C61 . . -0.7(3)
P2 C57 C62 C61 . . 173.46(13)
C60 C61 C62 C57 . . 0.6(3)
C61 C60 C63 F8 . . 0.3(3)
C59 C60 C63 F8 . . -179.72(18)
C61 C60 C63 F7 . . -119.9(2)
C59 C60 C63 F7 . . 60.1(2)
C61 C60 C63 F9 . . 121.0(2)
C59 C60 C63 F9 . . -59.0(3)
C64 C65 C66 C65 . 2_655 179.2(7)
C64 C65 C66 C65A . 2_655 161.3(6)
C65 C65 C66 C65A 2_655 2_655 -17.8(6)
C64 C65 C66 C65A . . -24.7(6)
C65 C65 C66 C65A 2_655 . 156.2(8)
C64A C65A C66 C65 . . 74.2(8)
C64A C65A C66 C65 . 2_655 104.6(7)
C64A C65A C66 C65A . 2_655 91.6(6)
