#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012355.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_7012355
loop_
_publ_author_name
'Jérôme Elhaïk'
'Victoria A. Money'
'Simon A. Barrett'
'Colin A. Kilner'
'Ivana Radosavljevic Evans'
'Malcolm A. Halcrow'
_publ_section_title
;
 The spin-states and spin-crossover behaviour of iron(II) complexes of
 2,6-dipyrazol-1-ylpyrazine derivatives
;
_journal_issue                   10
_journal_name_full               'Dalton Trans.'
_journal_page_first              2053
_journal_page_last               2060
_journal_paper_doi               10.1039/b210368k
_journal_year                    2003
_chemical_formula_moiety
'C28 H32 Fe N12, 2[B F4], 0.5[C3 H6 O], 0.1[H2 O]'
_chemical_formula_sum            'C29.5 H35 B2 F8 Fe N12 O0.6'
_chemical_formula_weight         796.76
_chemical_name_systematic
; 
Bis[2,6-bis(3,5-dimethylpyrazol-1-yl)pyrazine]iron(II) 
ditetrafluoroborate hemiacetone solvate
;
_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                 92.8371(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3306(1)
_cell_length_b                   15.2392(2)
_cell_length_c                   40.5559(5)
_cell_measurement_reflns_used    62394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.76
_cell_volume                     6994.17(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector 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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            62394
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the 
program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3270
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0607
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                7795
_reflns_number_total             15966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210368k.txt
_cod_data_source_block           je12
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29.50 H35 B2 F8 Fe N12 O0.60'
_cod_database_code               7012355
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 0.15533(5) 0.33074(3) 0.210607(12) 0.02496(15) Uani 1 1 d . . .
N2 N 0.1864(3) 0.31760(18) 0.25631(7) 0.0244(7) Uani 1 1 d . . .
C3 C 0.2132(3) 0.2381(2) 0.26929(8) 0.0251(8) Uani 1 1 d . . .
C4 C 0.2364(4) 0.2292(2) 0.30319(9) 0.0321(10) Uani 1 1 d . . .
H4 H 0.2540 0.1729 0.3122 0.039 Uiso 1 1 calc R . .
N5 N 0.2342(3) 0.2988(2) 0.32314(7) 0.0331(8) Uani 1 1 d . . .
C6 C 0.2060(4) 0.3773(2) 0.31029(9) 0.0331(10) Uani 1 1 d . . .
H6 H 0.2031 0.4271 0.3244 0.040 Uiso 1 1 calc R . .
C7 C 0.1808(3) 0.3870(2) 0.27681(8) 0.0253(9) Uani 1 1 d . . .
N8 N 0.2106(3) 0.17371(18) 0.24488(7) 0.0261(7) Uani 1 1 d . . .
N9 N 0.1892(3) 0.20216(19) 0.21249(7) 0.0257(7) Uani 1 1 d . . .
C10 C 0.2013(3) 0.1314(2) 0.19388(9) 0.0296(9) Uani 1 1 d . . .
C11 C 0.2285(4) 0.0581(2) 0.21365(9) 0.0315(10) Uani 1 1 d . . .
H11 H 0.2405 0.0000 0.2060 0.038 Uiso 1 1 calc R . .
C12 C 0.2346(3) 0.0846(2) 0.24571(9) 0.0297(9) Uani 1 1 d . . .
C13 C 0.1884(4) 0.1318(2) 0.15699(9) 0.0388(11) Uani 1 1 d . . .
H13A H 0.1083 0.1507 0.1500 0.058 Uiso 1 1 calc R . .
H13B H 0.2024 0.0726 0.1486 0.058 Uiso 1 1 calc R . .
H13C H 0.2460 0.1725 0.1482 0.058 Uiso 1 1 calc R . .
C14 C 0.2599(4) 0.0343(2) 0.27682(9) 0.0386(11) Uani 1 1 d . . .
H14A H 0.2704 -0.0279 0.2716 0.058 Uiso 1 1 calc R . .
H14B H 0.1938 0.0409 0.2913 0.058 Uiso 1 1 calc R . .
H14C H 0.3323 0.0569 0.2880 0.058 Uiso 1 1 calc R . .
N15 N 0.1452(3) 0.46199(18) 0.25926(7) 0.0267(7) Uani 1 1 d . . .
N16 N 0.1341(3) 0.45333(18) 0.22503(7) 0.0268(7) Uani 1 1 d . . .
C17 C 0.0990(4) 0.5309(2) 0.21379(9) 0.0316(9) Uani 1 1 d . . .
C18 C 0.0826(4) 0.5882(2) 0.24057(9) 0.0358(10) Uani 1 1 d . . .
H18 H 0.0551 0.6470 0.2390 0.043 Uiso 1 1 calc R . .
C19 C 0.1130(3) 0.5447(2) 0.26882(9) 0.0300(9) Uani 1 1 d . . .
C20 C 0.0833(5) 0.5497(3) 0.17787(10) 0.0502(13) Uani 1 1 d . . .
H20A H 0.1599 0.5458 0.1678 0.075 Uiso 1 1 calc R . .
H20B H 0.0509 0.6089 0.1747 0.075 Uiso 1 1 calc R . .
H20C H 0.0287 0.5067 0.1675 0.075 Uiso 1 1 calc R . .
C21 C 0.1112(4) 0.5743(2) 0.30374(9) 0.0396(11) Uani 1 1 d . . .
H21A H 0.0754 0.6327 0.3046 0.059 Uiso 1 1 calc R . .
H21B H 0.1922 0.5767 0.3133 0.059 Uiso 1 1 calc R . .
H21C H 0.0649 0.5329 0.3163 0.059 Uiso 1 1 calc R . .
N22 N 0.1207(3) 0.33591(17) 0.16479(7) 0.0241(7) Uani 1 1 d . . .
C23 C 0.2083(3) 0.3490(2) 0.14380(9) 0.0277(9) Uani 1 1 d . . .
C24 C 0.1850(4) 0.3405(2) 0.11017(9) 0.0314(9) Uani 1 1 d . . .
H24 H 0.2475 0.3478 0.0957 0.038 Uiso 1 1 calc R . .
N25 N 0.0761(3) 0.32226(19) 0.09755(7) 0.0320(8) Uani 1 1 d . . .
C26 C -0.0105(4) 0.3107(2) 0.11832(9) 0.0287(9) Uani 1 1 d . . .
H26 H -0.0884 0.2984 0.1098 0.034 Uiso 1 1 calc R . .
C27 C 0.0126(3) 0.3164(2) 0.15221(8) 0.0252(9) Uani 1 1 d . . .
N28 N 0.3143(3) 0.36758(19) 0.16099(7) 0.0300(8) Uani 1 1 d . . .
N29 N 0.3148(3) 0.35770(19) 0.19539(7) 0.0284(7) Uani 1 1 d . . .
C30 C 0.4219(4) 0.3824(2) 0.20658(9) 0.0312(9) Uani 1 1 d . . .
C31 C 0.4902(4) 0.4080(3) 0.18000(9) 0.0367(10) Uani 1 1 d . . .
H31 H 0.5699 0.4275 0.1816 0.044 Uiso 1 1 calc R . .
C32 C 0.4214(4) 0.3997(2) 0.15176(9) 0.0335(10) Uani 1 1 d . . .
C33 C 0.4571(4) 0.3832(3) 0.24249(9) 0.0387(10) Uani 1 1 d . . .
H33A H 0.4221 0.4344 0.2529 0.058 Uiso 1 1 calc R . .
H33B H 0.5434 0.3863 0.2454 0.058 Uiso 1 1 calc R . .
H33C H 0.4289 0.3295 0.2528 0.058 Uiso 1 1 calc R . .
C34 C 0.4486(4) 0.4208(3) 0.11701(10) 0.0506(13) Uani 1 1 d . . .
H34A H 0.4537 0.3663 0.1043 0.076 Uiso 1 1 calc R . .
H34B H 0.5242 0.4520 0.1168 0.076 Uiso 1 1 calc R . .
H34C H 0.3859 0.4579 0.1071 0.076 Uiso 1 1 calc R . .
N35 N -0.0670(3) 0.30310(18) 0.17717(7) 0.0259(7) Uani 1 1 d . . .
N36 N -0.0187(3) 0.31407(18) 0.20933(7) 0.0263(7) Uani 1 1 d . . .
C37 C -0.1100(4) 0.3107(2) 0.22868(9) 0.0269(9) Uani 1 1 d . . .
C38 C -0.2146(4) 0.2955(2) 0.20945(9) 0.0296(9) Uani 1 1 d . . .
H38 H -0.2913 0.2892 0.2176 0.036 Uiso 1 1 calc R . .
C39 C -0.1875(3) 0.2914(2) 0.17711(9) 0.0260(9) Uani 1 1 d . . .
C40 C -0.0989(3) 0.3267(2) 0.26493(8) 0.0312(9) Uani 1 1 d . . .
H40A H -0.0348 0.2907 0.2748 0.047 Uiso 1 1 calc R . .
H40B H -0.1733 0.3112 0.2748 0.047 Uiso 1 1 calc R . .
H40C H -0.0816 0.3888 0.2691 0.047 Uiso 1 1 calc R . .
C41 C -0.2654(4) 0.2743(3) 0.14713(9) 0.0356(10) Uani 1 1 d . . .
H41A H -0.2358 0.2233 0.1354 0.053 Uiso 1 1 calc R . .
H41B H -0.2655 0.3258 0.1326 0.053 Uiso 1 1 calc R . .
H41C H -0.3460 0.2627 0.1537 0.053 Uiso 1 1 calc R . .
Fe42 Fe 0.17819(5) 0.74670(3) 0.044921(12) 0.02699(15) Uani 1 1 d . . .
N43 N 0.2204(3) 0.73082(19) 0.00095(7) 0.0268(7) Uani 1 1 d . . .
C44 C 0.2582(3) 0.7990(2) -0.01670(9) 0.0292(9) Uani 1 1 d . . .
C45 C 0.2738(4) 0.7892(3) -0.05028(9) 0.0362(10) Uani 1 1 d . . .
H45 H 0.2980 0.8381 -0.0629 0.043 Uiso 1 1 calc R . .
N46 N 0.2551(3) 0.7120(2) -0.06494(8) 0.0387(9) Uani 1 1 d . . .
C47 C 0.2230(4) 0.6431(3) -0.04720(9) 0.0358(10) Uani 1 1 d . . .
H47 H 0.2108 0.5876 -0.0575 0.043 Uiso 1 1 calc R . .
C48 C 0.2074(3) 0.6527(2) -0.01382(9) 0.0304(9) Uani 1 1 d . . .
N49 N 0.2703(3) 0.87423(19) 0.00275(7) 0.0287(7) Uani 1 1 d . . .
N50 N 0.2255(3) 0.86729(19) 0.03440(7) 0.0290(7) Uani 1 1 d . . .
C51 C 0.2376(4) 0.9473(2) 0.04728(9) 0.0344(10) Uani 1 1 d . . .
C52 C 0.2915(4) 1.0036(3) 0.02522(9) 0.0348(10) Uani 1 1 d . . .
H52 H 0.3107 1.0635 0.0291 0.042 Uiso 1 1 calc R . .
C53 C 0.3116(3) 0.9578(2) -0.00267(9) 0.0324(9) Uani 1 1 d . . .
C54 C 0.1926(4) 0.9699(3) 0.08026(10) 0.0445(12) Uani 1 1 d . . .
H54A H 0.1075 0.9581 0.0802 0.067 Uiso 1 1 calc R . .
H54B H 0.2071 1.0322 0.0849 0.067 Uiso 1 1 calc R . .
H54C H 0.2336 0.9342 0.0973 0.067 Uiso 1 1 calc R . .
C55 C 0.3693(4) 0.9849(3) -0.03323(9) 0.0371(10) Uani 1 1 d . . .
H55A H 0.3097 0.9892 -0.0515 0.056 Uiso 1 1 calc R . .
H55B H 0.4289 0.9413 -0.0386 0.056 Uiso 1 1 calc R . .
H55C H 0.4074 1.0421 -0.0297 0.056 Uiso 1 1 calc R . .
N56 N 0.1708(3) 0.58845(19) 0.00849(7) 0.0300(8) Uani 1 1 d . . .
N57 N 0.1451(3) 0.61912(19) 0.03985(7) 0.0292(8) Uani 1 1 d . . .
C58 C 0.1183(4) 0.5484(2) 0.05673(9) 0.0321(9) Uani 1 1 d . . .
C59 C 0.1268(4) 0.4726(2) 0.03723(9) 0.0393(11) Uani 1 1 d . . .
H59 H 0.1111 0.4142 0.0438 0.047 Uiso 1 1 calc R . .
C60 C 0.1619(4) 0.4987(2) 0.00701(9) 0.0348(10) Uani 1 1 d . . .
C61 C 0.0842(4) 0.5552(3) 0.09213(9) 0.0455(12) Uani 1 1 d . . .
H61A H 0.1551 0.5654 0.1064 0.068 Uiso 1 1 calc R . .
H61B H 0.0463 0.5004 0.0986 0.068 Uiso 1 1 calc R . .
H61C H 0.0289 0.6041 0.0943 0.068 Uiso 1 1 calc R . .
C62 C 0.1902(4) 0.4454(3) -0.02235(10) 0.0460(12) Uani 1 1 d . . .
H62A H 0.1851 0.3829 -0.0169 0.069 Uiso 1 1 calc R . .
H62B H 0.2704 0.4592 -0.0287 0.069 Uiso 1 1 calc R . .
H62C H 0.1336 0.4590 -0.0407 0.069 Uiso 1 1 calc R . .
N63 N 0.1348(3) 0.76200(18) 0.08879(7) 0.0265(7) Uani 1 1 d . . .
C64 C 0.0225(3) 0.7798(2) 0.09537(9) 0.0259(9) Uani 1 1 d . . .
C65 C -0.0099(4) 0.7891(2) 0.12770(9) 0.0309(9) Uani 1 1 d . . .
H65 H -0.0900 0.8008 0.1320 0.037 Uiso 1 1 calc R . .
N66 N 0.0700(3) 0.7819(2) 0.15263(7) 0.0337(8) Uani 1 1 d . . .
C67 C 0.1820(4) 0.7638(2) 0.14636(9) 0.0352(10) Uani 1 1 d . . .
H67 H 0.2396 0.7590 0.1641 0.042 Uiso 1 1 calc R . .
C68 C 0.2153(3) 0.7520(2) 0.11405(8) 0.0271(9) Uani 1 1 d . . .
N69 N -0.0487(3) 0.78604(19) 0.06634(7) 0.0283(7) Uani 1 1 d . . .
N70 N 0.0097(3) 0.77792(19) 0.03681(7) 0.0286(7) Uani 1 1 d . . .
C71 C -0.0719(4) 0.7922(2) 0.01279(9) 0.0307(9) Uani 1 1 d . . .
C72 C -0.1832(4) 0.8070(2) 0.02650(9) 0.0340(10) Uani 1 1 d . . .
H72 H -0.2560 0.8170 0.0145 0.041 Uiso 1 1 calc R . .
C73 C -0.1668(4) 0.8041(2) 0.05993(9) 0.0291(9) Uani 1 1 d . . .
C74 C -0.0446(4) 0.7944(3) -0.02294(9) 0.0434(11) Uani 1 1 d . . .
H74A H 0.0064 0.8448 -0.0270 0.065 Uiso 1 1 calc R . .
H74B H -0.1183 0.7997 -0.0365 0.065 Uiso 1 1 calc R . .
H74C H -0.0040 0.7401 -0.0287 0.065 Uiso 1 1 calc R . .
C75 C -0.2522(4) 0.8154(3) 0.08606(10) 0.0395(11) Uani 1 1 d . . .
H75A H -0.2457 0.7658 0.1014 0.059 Uiso 1 1 calc R . .
H75B H -0.3325 0.8180 0.0760 0.059 Uiso 1 1 calc R . .
H75C H -0.2348 0.8701 0.0981 0.059 Uiso 1 1 calc R . .
N76 N 0.3249(3) 0.7277(2) 0.10295(7) 0.0309(8) Uani 1 1 d . . .
N77 N 0.3310(3) 0.7197(2) 0.06872(7) 0.0320(8) Uani 1 1 d . . .
C78 C 0.4376(4) 0.6861(3) 0.06408(10) 0.0387(10) Uani 1 1 d . . .
C79 C 0.4986(4) 0.6719(3) 0.09462(10) 0.0439(11) Uani 1 1 d . . .
H79 H 0.5760 0.6484 0.0978 0.053 Uiso 1 1 calc R . .
C80 C 0.4273(4) 0.6976(3) 0.11888(10) 0.0381(10) Uani 1 1 d . . .
C81 C 0.4786(4) 0.6674(4) 0.03026(11) 0.0689(16) Uani 1 1 d . . .
H81A H 0.4341 0.6177 0.0207 0.103 Uiso 1 1 calc R . .
H81B H 0.5630 0.6530 0.0317 0.103 Uiso 1 1 calc R . .
H81C H 0.4656 0.7192 0.0162 0.103 Uiso 1 1 calc R . .
C82 C 0.4488(4) 0.6960(3) 0.15527(10) 0.0545(13) Uani 1 1 d . . .
H82A H 0.5287 0.6742 0.1607 0.082 Uiso 1 1 calc R . .
H82B H 0.3910 0.6573 0.1651 0.082 Uiso 1 1 calc R . .
H82C H 0.4408 0.7555 0.1641 0.082 Uiso 1 1 calc R . .
B83 B 0.8823(5) 0.0436(3) 0.10727(13) 0.0435(13) Uani 1 1 d . . .
F84 F 0.7656(3) 0.0400(2) 0.11548(8) 0.0836(10) Uani 1 1 d . . .
F85 F 0.8907(2) 0.0298(2) 0.07399(6) 0.0718(9) Uani 1 1 d . . .
F86 F 0.9264(3) 0.12433(15) 0.11620(7) 0.0682(8) Uani 1 1 d . . .
F87 F 0.9460(3) -0.01976(16) 0.12472(6) 0.0714(9) Uani 1 1 d . . .
B88 B 0.7773(5) 0.5433(3) 0.12554(13) 0.0435(13) Uani 1 1 d D . .
F89A F 0.7510(9) 0.5440(7) 0.0943(2) 0.063(4) Uiso 0.40 1 d PD A 1
F90A F 0.8490(6) 0.6192(4) 0.13551(16) 0.0338(19) Uiso 0.40 1 d PD A 1
F91A F 0.8489(7) 0.4773(5) 0.1428(2) 0.056(3) Uiso 0.40 1 d PD A 1
F92A F 0.6772(9) 0.5416(8) 0.1451(2) 0.053(4) Uiso 0.40 1 d PD A 1
F89B F 0.7130(7) 0.5199(5) 0.09421(12) 0.079(2) Uani 0.60 1 d PD A .
F90B F 0.8373(8) 0.6206(5) 0.1228(3) 0.054(3) Uiso 0.40 1 d PD A 2
F91B F 0.8470(8) 0.4729(5) 0.1311(3) 0.043(3) Uiso 0.40 1 d PD A 2
F92B F 0.6865(9) 0.5628(6) 0.1460(2) 0.036(3) Uiso 0.40 1 d PD A 2
F90C F 0.8262(16) 0.6194(9) 0.1117(4) 0.081(8) Uiso 0.20 1 d PD A 3
F91C F 0.8592(11) 0.4717(8) 0.1204(3) 0.041(5) Uiso 0.20 1 d PD A 3
F92C F 0.7115(14) 0.5385(13) 0.1491(3) 0.043(5) Uiso 0.20 1 d PD A 3
B93A B 0.4120(12) 0.6533(9) 0.2387(4) 0.029(4) Uani 0.50 1 d PD B 1
F94A F 0.5298(7) 0.6766(6) 0.2338(3) 0.076(4) Uani 0.50 1 d PD B 1
F95A F 0.3388(14) 0.7185(9) 0.2244(4) 0.075(6) Uani 0.50 1 d PD B 1
F96A F 0.3883(9) 0.5744(5) 0.2228(3) 0.075(3) Uani 0.50 1 d PD B 1
F97A F 0.3966(10) 0.6463(7) 0.27175(16) 0.077(3) Uani 0.50 1 d PD B 1
B93B B 0.3961(19) 0.6415(14) 0.2372(5) 0.066(13) Uiso 0.35 1 d PD C 2
F94B F 0.5175(12) 0.6442(9) 0.2334(5) 0.088(7) Uiso 0.35 1 d PD C 2
F95B F 0.3463(17) 0.7214(10) 0.2285(5) 0.033(5) Uiso 0.35 1 d PD C 2
F96B F 0.3557(12) 0.5787(9) 0.2145(3) 0.059(4) Uiso 0.35 1 d PD C 2
F97B F 0.3703(15) 0.6120(10) 0.2682(3) 0.065(5) Uiso 0.35 1 d PD C 2
B93C B 0.422(2) 0.6586(17) 0.2458(6) 0.10(4) Uiso 0.15 1 d PD D 3
F94C F 0.524(2) 0.658(2) 0.2278(5) 0.015(5) Uiso 0.15 1 d PD D 3
F95C F 0.4542(19) 0.6941(13) 0.2762(4) 0.059(7) Uiso 0.15 1 d PD D 3
F96C F 0.335(3) 0.709(2) 0.2294(8) 0.045(14) Uiso 0.15 1 d PD D 3
F97C F 0.380(2) 0.5743(13) 0.2501(7) 0.097(8) Uiso 0.15 1 d PD D 3
B98A B 0.3948(12) 0.2241(9) 0.0574(4) 0.048(5) Uiso 0.40 1 d PD E 1
F99A F 0.4443(8) 0.1812(5) 0.03060(19) 0.048(3) Uiso 0.40 1 d PD E 1
F100A F 0.3012(5) 0.1818(3) 0.06720(13) 0.0407(14) Uiso 0.40 1 d PD E 1
F101A F 0.4830(8) 0.2343(6) 0.0817(2) 0.074(3) Uiso 0.40 1 d PD E 1
F102A F 0.3649(8) 0.3119(4) 0.04816(18) 0.063(2) Uiso 0.40 1 d PD E 1
B98B B 0.4152(7) 0.2451(6) 0.0462(2) 0.044(2) Uani 0.60 1 d PD . .
F99B F 0.4316(11) 0.1892(7) 0.0205(3) 0.041(4) Uiso 0.40 1 d PD F 2
F100B F 0.5002(8) 0.3111(6) 0.0475(2) 0.078(4) Uiso 0.40 1 d PD F 2
F101B F 0.4055(11) 0.2060(7) 0.0756(2) 0.112(4) Uiso 0.40 1 d PD F 2
F102B F 0.3063(6) 0.2918(5) 0.03780(17) 0.0540(19) Uiso 0.40 1 d PD F 2
F99C F 0.4525(18) 0.1939(12) 0.0194(4) 0.043(8) Uiso 0.20 1 d PD F 3
F100C F 0.4708(13) 0.3265(8) 0.0424(4) 0.045(5) Uiso 0.20 1 d PD F 3
F101C F 0.4676(16) 0.2049(11) 0.0759(3) 0.055(5) Uiso 0.20 1 d PD F 3
F102C F 0.2982(10) 0.2480(10) 0.0476(4) 0.071(5) Uiso 0.20 1 d PD F 3
C103 C 0.4512(4) -0.0275(3) 0.14431(13) 0.0570(14) Uani 1 1 d . . .
O104 O 0.3739(4) -0.0724(2) 0.15495(9) 0.0795(11) Uani 1 1 d . . .
C105 C 0.4951(6) -0.0423(5) 0.11110(16) 0.121(3) Uani 1 1 d . . .
H105A H 0.4502 -0.0900 0.1002 0.182 Uiso 1 1 calc R . .
H105B H 0.5790 -0.0580 0.1130 0.182 Uiso 1 1 calc R . .
H105C H 0.4851 0.0115 0.0980 0.182 Uiso 1 1 calc R . .
C106 C 0.5024(5) 0.0477(4) 0.16300(16) 0.112(3) Uani 1 1 d . . .
H106A H 0.4589 0.0567 0.1830 0.168 Uiso 1 1 calc R . .
H106B H 0.4965 0.1006 0.1493 0.168 Uiso 1 1 calc R . .
H106C H 0.5856 0.0358 0.1691 0.168 Uiso 1 1 calc R . .
O107 O 0.5115(18) 0.4674(12) 0.0365(5) 0.083(6) Uiso 0.20 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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
N2 Fe1 N22 176.10(12) . . ?
N2 Fe1 N16 80.12(12) . . ?
N22 Fe1 N16 103.32(12) . . ?
N2 Fe1 N29 101.53(13) . . ?
N22 Fe1 N29 80.37(13) . . ?
N16 Fe1 N29 91.27(12) . . ?
N2 Fe1 N36 98.59(12) . . ?
N22 Fe1 N36 79.70(12) . . ?
N16 Fe1 N36 89.63(12) . . ?
N29 Fe1 N36 159.71(12) . . ?
N2 Fe1 N9 80.30(12) . . ?
N22 Fe1 N9 96.27(12) . . ?
N16 Fe1 N9 160.41(12) . . ?
N29 Fe1 N9 92.24(12) . . ?
N36 Fe1 N9 93.67(12) . . ?
C3 N2 C7 118.7(3) . . ?
C3 N2 Fe1 120.5(2) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 120.0(3) . . ?
N2 C3 N8 111.0(3) . . ?
C4 C3 N8 128.9(3) . . ?
N5 C4 C3 120.8(3) . . ?
C4 N5 C6 119.1(3) . . ?
N5 C6 C7 120.8(3) . . ?
N2 C7 C6 120.6(3) . . ?
N2 C7 N15 110.4(3) . . ?
C6 C7 N15 129.0(3) . . ?
C12 N8 N9 110.7(3) . . ?
C12 N8 C3 132.6(3) . . ?
N9 N8 C3 116.6(3) . . ?
C10 N9 N8 105.4(3) . . ?
C10 N9 Fe1 143.2(3) . . ?
N8 N9 Fe1 111.4(2) . . ?
N9 C10 C11 110.4(3) . . ?
N9 C10 C13 123.9(3) . . ?
C11 C10 C13 125.7(3) . . ?
C12 C11 C10 108.0(3) . . ?
C11 C12 N8 105.5(3) . . ?
C11 C12 C14 130.8(3) . . ?
N8 C12 C14 123.6(3) . . ?
C19 N15 N16 110.8(3) . . ?
C19 N15 C7 133.0(3) . . ?
N16 N15 C7 116.1(3) . . ?
C17 N16 N15 105.7(3) . . ?
C17 N16 Fe1 141.5(3) . . ?
N15 N16 Fe1 112.2(2) . . ?
N16 C17 C18 109.7(3) . . ?
N16 C17 C20 122.0(3) . . ?
C18 C17 C20 128.4(3) . . ?
C19 C18 C17 108.1(3) . . ?
C18 C19 N15 105.7(3) . . ?
C18 C19 C21 130.0(3) . . ?
N15 C19 C21 124.3(3) . . ?
C27 N22 C23 118.7(3) . . ?
C27 N22 Fe1 120.7(2) . . ?
C23 N22 Fe1 120.2(3) . . ?
N22 C23 C24 119.7(4) . . ?
N22 C23 N28 111.0(3) . . ?
C24 C23 N28 129.3(3) . . ?
N25 C24 C23 121.6(4) . . ?
C26 N25 C24 118.5(3) . . ?
N25 C26 C27 120.5(4) . . ?
N22 C27 C26 121.0(3) . . ?
N22 C27 N35 111.5(3) . . ?
C26 C27 N35 127.5(4) . . ?
C32 N28 C23 133.5(3) . . ?
C32 N28 N29 110.4(3) . . ?
C23 N28 N29 116.0(3) . . ?
C30 N29 N28 105.5(3) . . ?
C30 N29 Fe1 141.6(3) . . ?
N28 N29 Fe1 111.9(2) . . ?
N29 C30 C31 110.1(3) . . ?
N29 C30 C33 122.1(3) . . ?
C31 C30 C33 127.8(4) . . ?
C32 C31 C30 107.7(4) . . ?
C31 C32 N28 106.3(3) . . ?
C31 C32 C34 129.7(4) . . ?
N28 C32 C34 124.0(4) . . ?
C39 N35 N36 111.1(3) . . ?
C39 N35 C27 133.7(3) . . ?
N36 N35 C27 114.8(3) . . ?
C37 N36 N35 105.4(3) . . ?
C37 N36 Fe1 142.2(3) . . ?
N35 N36 Fe1 112.5(2) . . ?
N36 C37 C38 109.8(3) . . ?
N36 C37 C40 123.1(4) . . ?
C38 C37 C40 127.0(3) . . ?
C39 C38 C37 108.5(3) . . ?
C38 C39 N35 105.3(3) . . ?
C38 C39 C41 129.9(4) . . ?
N35 C39 C41 124.8(3) . . ?
N63 Fe42 N43 179.50(14) . . ?
N63 Fe42 N50 100.14(12) . . ?
N43 Fe42 N50 80.21(12) . . ?
N63 Fe42 N70 80.35(13) . . ?
N43 Fe42 N70 99.30(13) . . ?
N50 Fe42 N70 90.60(12) . . ?
N63 Fe42 N77 80.13(13) . . ?
N43 Fe42 N77 100.21(13) . . ?
N50 Fe42 N77 93.37(13) . . ?
N70 Fe42 N77 160.47(12) . . ?
N63 Fe42 N57 99.32(12) . . ?
N43 Fe42 N57 80.33(12) . . ?
N50 Fe42 N57 160.54(12) . . ?
N70 Fe42 N57 92.45(12) . . ?
N77 Fe42 N57 90.15(13) . . ?
C48 N43 C44 118.7(3) . . ?
C48 N43 Fe42 120.7(2) . . ?
C44 N43 Fe42 120.5(2) . . ?
N43 C44 C45 119.9(3) . . ?
N43 C44 N49 111.1(3) . . ?
C45 C44 N49 128.9(3) . . ?
N46 C45 C44 120.5(4) . . ?
C45 N46 C47 119.8(3) . . ?
N46 C47 C48 119.8(4) . . ?
N43 C48 C47 121.1(3) . . ?
N43 C48 N56 111.1(3) . . ?
C47 C48 N56 127.7(3) . . ?
C53 N49 C44 134.0(3) . . ?
C53 N49 N50 110.8(3) . . ?
C44 N49 N50 115.1(3) . . ?
C51 N50 N49 104.7(3) . . ?
C51 N50 Fe42 142.6(3) . . ?
N49 N50 Fe42 112.5(2) . . ?
N50 C51 C52 110.5(3) . . ?
N50 C51 C54 121.9(3) . . ?
C52 C51 C54 127.6(4) . . ?
C53 C52 C51 108.3(4) . . ?
C52 C53 N49 105.6(3) . . ?
C52 C53 C55 130.5(4) . . ?
N49 C53 C55 123.8(3) . . ?
C60 N56 N57 110.8(3) . . ?
C60 N56 C48 133.4(3) . . ?
N57 N56 C48 115.6(3) . . ?
C58 N57 N56 105.2(3) . . ?
C58 N57 Fe42 142.3(2) . . ?
N56 N57 Fe42 112.0(2) . . ?
N57 C58 C59 110.8(3) . . ?
N57 C58 C61 120.9(3) . . ?
C59 C58 C61 128.3(3) . . ?
C60 C59 C58 107.3(3) . . ?
C59 C60 N56 105.9(3) . . ?
C59 C60 C62 130.0(4) . . ?
N56 C60 C62 124.1(3) . . ?
C64 N63 C68 119.1(3) . . ?
C64 N63 Fe42 120.5(3) . . ?
C68 N63 Fe42 120.4(3) . . ?
N63 C64 C65 120.5(4) . . ?
N63 C64 N69 111.1(3) . . ?
C65 C64 N69 128.4(4) . . ?
N66 C65 C64 120.6(4) . . ?
C65 N66 C67 119.4(3) . . ?
N66 C67 C68 120.6(4) . . ?
N63 C68 N76 111.5(3) . . ?
N63 C68 C67 119.8(4) . . ?
N76 C68 C67 128.8(4) . . ?
C73 N69 C64 133.5(3) . . ?
C73 N69 N70 110.6(3) . . ?
C64 N69 N70 115.8(3) . . ?
C71 N70 N69 105.7(3) . . ?
C71 N70 Fe42 142.4(3) . . ?
N69 N70 Fe42 111.8(2) . . ?
N70 C71 C72 109.8(3) . . ?
N70 C71 C74 122.9(4) . . ?
C72 C71 C74 127.3(4) . . ?
C73 C72 C71 107.8(4) . . ?
C72 C73 N69 106.1(3) . . ?
C72 C73 C75 130.4(4) . . ?
N69 C73 C75 123.4(3) . . ?
C80 N76 C68 132.9(3) . . ?
C80 N76 N77 110.8(3) . . ?
C68 N76 N77 115.7(3) . . ?
C78 N77 N76 105.3(3) . . ?
C78 N77 Fe42 141.8(3) . . ?
N76 N77 Fe42 112.3(2) . . ?
N77 C78 C79 110.2(4) . . ?
N77 C78 C81 121.8(4) . . ?
C79 C78 C81 128.1(4) . . ?
C80 C79 C78 108.0(4) . . ?
C79 C80 N76 105.9(4) . . ?
C79 C80 C82 129.8(4) . . ?
N76 C80 C82 124.4(4) . . ?
F86 B83 F85 110.8(4) . . ?
F86 B83 F84 108.3(4) . . ?
F85 B83 F84 110.2(4) . . ?
F86 B83 F87 108.5(4) . . ?
F85 B83 F87 109.7(4) . . ?
F84 B83 F87 109.3(4) . . ?
F91B B88 F90B 114.3(7) . . ?
F91B B88 F92B 121.3(7) . . ?
F90B B88 F92B 104.5(6) . . ?
F92C B88 F90C 127.9(11) . . ?
F89A B88 F92A 113.5(8) . . ?
F89A B88 F91A 125.3(7) . . ?
F92A B88 F91A 99.2(7) . . ?
F92C B88 F91C 118.6(10) . . ?
F90C B88 F91C 107.0(9) . . ?
F89A B88 F90A 111.4(6) . . ?
F92A B88 F90A 108.0(6) . . ?
F91A B88 F90A 97.2(5) . . ?
F92C B88 F89B 111.0(9) . . ?
F91B B88 F89B 102.2(6) . . ?
F90B B88 F89B 111.3(7) . . ?
F92B B88 F89B 102.5(6) . . ?
F90C B88 F89B 92.4(8) . . ?
F91C B88 F89B 89.2(6) . . ?
F97A B93A F96A 110.9(11) . . ?
F97A B93A F95A 111.1(10) . . ?
F96A B93A F95A 109.1(13) . . ?
F97A B93A F94A 109.1(13) . . ?
F96A B93A F94A 108.6(9) . . ?
F95A B93A F94A 108.0(11) . . ?
F97B B93B F95B 114.7(16) . . ?
F97B B93B F96B 107.7(15) . . ?
F95B B93B F96B 108.7(15) . . ?
F97B B93B F94B 111.4(15) . . ?
F95B B93B F94B 109.8(15) . . ?
F96B B93B F94B 103.9(14) . . ?
F95C B93C F97C 109.2(17) . . ?
F95C B93C F96C 111.4(18) . . ?
F97C B93C F96C 109.3(17) . . ?
F95C B93C F94C 106.3(16) . . ?
F97C B93C F94C 111.0(18) . . ?
F96C B93C F94C 109.7(18) . . ?
F100A B98A F101A 113.8(11) . . ?
F100A B98A F99A 111.3(10) . . ?
F101A B98A F99A 107.5(11) . . ?
F100A B98A F102A 110.7(11) . . ?
F101A B98A F102A 103.7(10) . . ?
F99A B98A F102A 109.4(11) . . ?
F101B B98B F99B 115.0(9) . . ?
F101B B98B F100B 112.0(9) . . ?
F99B B98B F100B 111.0(9) . . ?
F102C B98B F100C 115.4(10) . . ?
F102C B98B F99C 112.7(11) . . ?
F100C B98B F99C 104.4(10) . . ?
F102C B98B F101C 110.3(11) . . ?
F100C B98B F101C 107.3(10) . . ?
F99C B98B F101C 106.1(11) . . ?
F101B B98B F102B 108.7(8) . . ?
F99B B98B F102B 105.7(8) . . ?
F100B B98B F102B 103.5(8) . . ?
O104 C103 C105 121.5(5) . . ?
O104 C103 C106 122.0(5) . . ?
C105 C103 C106 116.4(5) . . ?
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 N2 1.880(3) . ?
Fe1 N22 1.882(3) . ?
Fe1 N16 1.976(3) . ?
Fe1 N29 1.981(3) . ?
Fe1 N36 1.986(3) . ?
Fe1 N9 1.997(3) . ?
N2 C3 1.349(4) . ?
N2 C7 1.348(4) . ?
C3 C4 1.394(5) . ?
C3 N8 1.393(4) . ?
C4 N5 1.336(4) . ?
N5 C6 1.338(5) . ?
C6 C7 1.381(5) . ?
C7 N15 1.396(4) . ?
N8 C12 1.384(4) . ?
N8 N9 1.393(4) . ?
N9 C10 1.328(4) . ?
C10 C11 1.400(5) . ?
C10 C13 1.496(5) . ?
C11 C12 1.360(5) . ?
C12 C14 1.492(5) . ?
N15 C19 1.374(4) . ?
N15 N16 1.394(4) . ?
N16 C17 1.322(4) . ?
C17 C18 1.413(5) . ?
C17 C20 1.486(5) . ?
C18 C19 1.353(5) . ?
C19 C21 1.487(5) . ?
N22 C27 1.336(5) . ?
N22 C23 1.354(4) . ?
C23 C24 1.382(5) . ?
C23 N28 1.387(5) . ?
C24 N25 1.341(5) . ?
N25 C26 1.336(5) . ?
C26 C27 1.389(5) . ?
C27 N35 1.404(4) . ?
N28 C32 1.378(5) . ?
N28 N29 1.403(4) . ?
N29 C30 1.329(5) . ?
C30 C31 1.413(5) . ?
C30 C33 1.491(5) . ?
C31 C32 1.359(5) . ?
C32 C34 1.493(5) . ?
N35 C39 1.377(4) . ?
N35 N36 1.400(4) . ?
N36 C37 1.330(4) . ?
C37 C38 1.406(5) . ?
C37 C40 1.490(5) . ?
C38 C39 1.363(5) . ?
C39 C41 1.489(5) . ?
Fe42 N63 1.884(3) . ?
Fe42 N43 1.885(3) . ?
Fe42 N50 1.967(3) . ?
Fe42 N70 1.979(3) . ?
Fe42 N77 1.984(3) . ?
Fe42 N57 1.989(3) . ?
N43 C48 1.338(4) . ?
N43 C44 1.343(4) . ?
C44 C45 1.390(5) . ?
C44 N49 1.395(4) . ?
C45 N46 1.331(5) . ?
N46 C47 1.334(5) . ?
C47 C48 1.382(5) . ?
C48 N56 1.409(4) . ?
N49 C53 1.378(4) . ?
N49 N50 1.407(4) . ?
N50 C51 1.331(4) . ?
C51 C52 1.401(5) . ?
C51 C54 1.495(5) . ?
C52 C53 1.357(5) . ?
C53 C55 1.488(5) . ?
N56 C60 1.373(5) . ?
N56 N57 1.399(4) . ?
N57 C58 1.321(4) . ?
C58 C59 1.405(5) . ?
C58 C61 1.509(5) . ?
C59 C60 1.366(5) . ?
C60 C62 1.489(5) . ?
N63 C64 1.340(4) . ?
N63 C68 1.346(5) . ?
C64 C65 1.386(5) . ?
C64 N69 1.397(5) . ?
C65 N66 1.328(5) . ?
N66 C67 1.336(5) . ?
C67 C68 1.393(5) . ?
C68 N76 1.392(5) . ?
N69 C73 1.378(5) . ?
N69 N70 1.403(4) . ?
N70 C71 1.328(5) . ?
C71 C72 1.421(5) . ?
C71 C74 1.497(5) . ?
C72 C73 1.360(5) . ?
C73 C75 1.479(5) . ?
N76 C80 1.378(5) . ?
N76 N77 1.399(4) . ?
N77 C78 1.334(5) . ?
C78 C79 1.405(6) . ?
C78 C81 1.497(6) . ?
C79 C80 1.362(5) . ?
C80 C82 1.484(5) . ?
B83 F86 1.369(5) . ?
B83 F85 1.374(6) . ?
B83 F84 1.381(6) . ?
B83 F87 1.380(6) . ?
B88 F92C 1.244(11) . ?
B88 F89A 1.287(9) . ?
B88 F91B 1.345(8) . ?
B88 F90B 1.368(8) . ?
B88 F92B 1.385(9) . ?
B88 F90C 1.415(12) . ?
B88 F92A 1.417(9) . ?
B88 F91A 1.450(8) . ?
B88 F91C 1.453(11) . ?
B88 F90A 1.460(7) . ?
B88 F89B 1.477(7) . ?
B93A F97A 1.366(12) . ?
B93A F96A 1.383(16) . ?
B93A F95A 1.402(12) . ?
B93A F94A 1.404(14) . ?
B93B F97B 1.379(17) . ?
B93B F95B 1.381(17) . ?
B93B F96B 1.391(18) . ?
B93B F94B 1.393(17) . ?
B93C F95C 1.379(19) . ?
B93C F97C 1.385(19) . ?
B93C F96C 1.386(19) . ?
B93C F94C 1.393(19) . ?
B98A F100A 1.319(14) . ?
B98A F101A 1.378(15) . ?
B98A F99A 1.407(14) . ?
B98A F102A 1.425(14) . ?
B98B F102C 1.330(12) . ?
B98B F101B 1.339(11) . ?
B98B F99B 1.369(11) . ?
B98B F100B 1.392(11) . ?
B98B F100C 1.403(13) . ?
B98B F99C 1.419(13) . ?
B98B F101C 1.451(13) . ?
B98B F102B 1.450(10) . ?
C103 O104 1.207(5) . ?
C103 C105 1.476(7) . ?
C103 C106 1.477(7) . ?
