#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:07:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179827 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012353.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_7012353
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         'C20 H16 Fe N12, 2[B F4], 3[C H3 N O2]'
_chemical_formula_sum            'C23 H25 B2 F8 Fe N15 O6'
_chemical_formula_weight         837.05
_chemical_name_systematic
; 
Bis[2,6-bis(pyrazol-1-yl)pyrazine]iron(II) ditetrafluoroborate
tris-nitromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4285(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9138(2)
_cell_length_b                   8.3045(1)
_cell_length_c                   26.3119(4)
_cell_measurement_reflns_used    30653
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.28
_cell_volume                     3526.12(8)
_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      300(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30653
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.7960
_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            Orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.073(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0788
_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)+(0.1432P)²+2.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                5334
_reflns_number_total             6902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210368k.txt
_cod_data_source_block           je10rt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3526.13(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7012353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.57301(3) 0.01808(6) 0.34509(2) 0.0466(3) Uani 1 1 d . . .
N2 N 0.45594(18) 0.0150(3) 0.28651(12) 0.0432(6) Uani 1 1 d . . .
C3 C 0.4064(2) -0.1122(4) 0.28044(14) 0.0465(8) Uani 1 1 d . . .
C4 C 0.3295(2) -0.1130(5) 0.24265(16) 0.0566(9) Uani 1 1 d . . .
H4 H 0.2963 -0.2043 0.2385 0.068 Uiso 1 1 calc R . .
N5 N 0.3023(2) 0.0148(4) 0.21225(15) 0.0634(9) Uani 1 1 d . . .
C6 C 0.3515(2) 0.1434(5) 0.21822(17) 0.0592(10) Uani 1 1 d . . .
H6 H 0.3336 0.2343 0.1973 0.071 Uiso 1 1 calc R . .
C7 C 0.4291(2) 0.1421(4) 0.25542(14) 0.0469(8) Uani 1 1 d . . .
N8 N 0.43996(18) -0.2377(3) 0.31617(13) 0.0488(7) Uani 1 1 d . . .
N9 N 0.51709(18) -0.2164(4) 0.35105(12) 0.0516(7) Uani 1 1 d . . .
C10 C 0.5288(3) -0.3452(5) 0.38215(18) 0.0646(11) Uani 1 1 d . . .
H10 H 0.5767 -0.3647 0.4101 0.078 Uiso 1 1 calc R . .
C11 C 0.4610(3) -0.4472(5) 0.3679(2) 0.0739(13) Uani 1 1 d . . .
H11 H 0.4550 -0.5447 0.3837 0.089 Uiso 1 1 calc R . .
C12 C 0.4051(3) -0.3757(5) 0.3259(2) 0.0657(11) Uani 1 1 d . . .
H12 H 0.3528 -0.4144 0.3074 0.079 Uiso 1 1 calc R . .
N13 N 0.48561(17) 0.2700(4) 0.26590(12) 0.0487(7) Uani 1 1 d . . .
N14 N 0.55682(18) 0.2540(4) 0.30714(12) 0.0515(7) Uani 1 1 d . . .
C15 C 0.5987(3) 0.3895(5) 0.30591(18) 0.0612(10) Uani 1 1 d . . .
H15 H 0.6502 0.4137 0.3297 0.073 Uiso 1 1 calc R . .
C16 C 0.5562(3) 0.4892(5) 0.2650(2) 0.0652(11) Uani 1 1 d . . .
H16 H 0.5733 0.5891 0.2563 0.078 Uiso 1 1 calc R . .
C17 C 0.4842(3) 0.4123(5) 0.23995(17) 0.0578(9) Uani 1 1 d . . .
H17 H 0.4422 0.4496 0.2107 0.069 Uiso 1 1 calc R . .
N18 N 0.69207(19) -0.0077(3) 0.40135(13) 0.0476(7) Uani 1 1 d . . .
C19 C 0.7051(2) 0.0321(5) 0.45226(15) 0.0535(9) Uani 1 1 d . . .
C20 C 0.7824(3) 0.0174(6) 0.48863(19) 0.0734(13) Uani 1 1 d . . .
H20 H 0.7903 0.0460 0.5240 0.088 Uiso 1 1 calc R . .
N21 N 0.8457(3) -0.0367(6) 0.47397(18) 0.0832(12) Uani 1 1 d . . .
C22 C 0.8338(3) -0.0752(6) 0.4229(2) 0.0731(12) Uani 1 1 d . . .
H22 H 0.8780 -0.1123 0.4120 0.088 Uiso 1 1 calc R . .
C23 C 0.7559(2) -0.0603(5) 0.38608(16) 0.0538(9) Uani 1 1 d . . .
N24 N 0.6339(2) 0.0883(4) 0.46284(12) 0.0550(8) Uani 1 1 d . . .
N25 N 0.56224(19) 0.0999(4) 0.42162(13) 0.0540(8) Uani 1 1 d . . .
C26 C 0.5073(3) 0.1610(5) 0.44312(18) 0.0623(10) Uani 1 1 d . . .
H26 H 0.4522 0.1819 0.4245 0.075 Uiso 1 1 calc R . .
C27 C 0.5428(3) 0.1896(6) 0.4970(2) 0.0769(13) Uani 1 1 d . . .
H27 H 0.5168 0.2327 0.5204 0.092 Uiso 1 1 calc R . .
C28 C 0.6227(3) 0.1425(6) 0.50877(17) 0.0710(12) Uani 1 1 d . . .
H28 H 0.6624 0.1466 0.5420 0.085 Uiso 1 1 calc R . .
N29 N 0.73608(19) -0.0923(4) 0.33202(13) 0.0561(8) Uani 1 1 d . . .
N30 N 0.65694(19) -0.0597(4) 0.30090(13) 0.0534(7) Uani 1 1 d . . .
C31 C 0.6561(3) -0.0954(6) 0.25178(18) 0.0683(11) Uani 1 1 d . . .
H31 H 0.6105 -0.0823 0.2218 0.082 Uiso 1 1 calc R . .
C32 C 0.7325(3) -0.1552(7) 0.2509(2) 0.0803(14) Uani 1 1 d . . .
H32 H 0.7467 -0.1908 0.2212 0.096 Uiso 1 1 calc R . .
C33 C 0.7818(3) -0.1510(6) 0.3018(2) 0.0769(13) Uani 1 1 d . . .
H33 H 0.8371 -0.1825 0.3139 0.092 Uiso 1 1 calc R . .
B34A B 0.2269(11) 0.533(2) 0.1423(7) 0.07(2) Uiso 0.33 1 d PD A 1
F35A F 0.2254(5) 0.6034(11) 0.0931(3) 0.063(2) Uiso 0.33 1 d PD A 1
F36A F 0.3048(7) 0.5476(15) 0.1781(5) 0.091(5) Uiso 0.33 1 d PD A 1
F37A F 0.1682(6) 0.6230(14) 0.1586(5) 0.074(3) Uiso 0.33 1 d PD A 1
F38A F 0.2066(7) 0.3747(12) 0.1332(5) 0.074(4) Uiso 0.33 1 d PD A 1
B34B B 0.2221(9) 0.5548(18) 0.1478(6) 0.052(6) Uiso 0.33 1 d PD B 2
F35B F 0.2565(8) 0.6065(15) 0.1087(4) 0.075(3) Uiso 0.33 1 d PD B 2
F36B F 0.2843(7) 0.5135(15) 0.1947(5) 0.082(5) Uiso 0.33 1 d PD B 2
F37B F 0.1780(6) 0.6793(13) 0.1616(5) 0.066(3) Uiso 0.33 1 d PD B 2
F38B F 0.1682(5) 0.4253(11) 0.1318(4) 0.070(3) Uiso 0.33 1 d PD B 2
B34C B 0.2303(11) 0.533(2) 0.1457(7) 0.060(18) Uiso 0.33 1 d PD C 3
F35C F 0.2560(8) 0.5627(14) 0.1014(5) 0.072(3) Uiso 0.33 1 d PD C 3
F36C F 0.2966(8) 0.5364(17) 0.1914(5) 0.063(4) Uiso 0.33 1 d PD C 3
F37C F 0.1735(9) 0.655(2) 0.1492(6) 0.096(6) Uiso 0.33 1 d PD C 3
F38C F 0.1931(8) 0.3856(12) 0.1412(4) 0.059(3) Uiso 0.33 1 d PD C 3
B39A B 0.4639(8) 0.1967(16) 0.1052(6) 0.050(4) Uiso 0.33 1 d PD D 1
F40A F 0.3990(6) 0.2847(14) 0.1135(6) 0.083(3) Uiso 0.33 1 d PD D 1
F41A F 0.4370(9) 0.0369(14) 0.0945(6) 0.123(6) Uiso 0.33 1 d PD D 1
F42A F 0.4869(6) 0.2527(12) 0.0618(4) 0.087(3) Uiso 0.33 1 d PD D 1
F43A F 0.5338(6) 0.2051(18) 0.1498(5) 0.113(4) Uiso 0.33 1 d PD D 1
B39B B 0.4693(6) 0.1737(13) 0.1162(4) 0.091(4) Uiso 0.67 1 d PD . .
F40B F 0.3868(7) 0.2433(18) 0.0948(6) 0.115(4) Uiso 0.33 1 d PD E 2
F41B F 0.4792(11) 0.099(2) 0.0725(6) 0.184(8) Uiso 0.33 1 d PD E 2
F42B F 0.5230(6) 0.3062(14) 0.1315(5) 0.110(3) Uiso 0.33 1 d PD E 2
F43B F 0.4730(11) 0.0803(19) 0.1585(6) 0.153(5) Uiso 0.33 1 d PD E 2
F40C F 0.3982(7) 0.2321(16) 0.1217(5) 0.096(4) Uiso 0.33 1 d PD E 3
F41C F 0.4543(8) 0.0348(11) 0.0841(4) 0.077(3) Uiso 0.33 1 d PD E 3
F42C F 0.5100(8) 0.2797(15) 0.0910(7) 0.128(4) Uiso 0.33 1 d PD E 3
F43C F 0.5194(8) 0.1372(17) 0.1661(4) 0.115(4) Uiso 0.33 1 d PD E 3
C44A C 0.4318(7) 0.6659(13) 0.0941(5) 0.080(3) Uiso 0.50 1 d PD F 1
H44A H 0.4257 0.7471 0.0672 0.120 Uiso 0.50 1 calc PR F 1
H44B H 0.3808 0.6555 0.1028 0.120 Uiso 0.50 1 calc PR F 1
H44C H 0.4452 0.5649 0.0810 0.120 Uiso 0.50 1 calc PR F 1
N45A N 0.4967(5) 0.7110(11) 0.1407(4) 0.064(2) Uiso 0.50 1 d PD F 1
O46A O 0.5709(6) 0.6867(13) 0.1500(4) 0.099(3) Uiso 0.50 1 d PD F 1
O47A O 0.4681(6) 0.7563(12) 0.1759(4) 0.089(3) Uiso 0.50 1 d PD F 1
C44B C 0.4600(8) 0.6623(16) 0.0809(5) 0.096(4) Uiso 0.50 1 d PD G 2
H44D H 0.4892 0.6635 0.0548 0.144 Uiso 0.50 1 calc PR G 2
H44E H 0.4174 0.7430 0.0723 0.144 Uiso 0.50 1 calc PR G 2
H44F H 0.4354 0.5583 0.0813 0.144 Uiso 0.50 1 calc PR G 2
N45B N 0.5184(11) 0.696(3) 0.1339(7) 0.149(7) Uiso 0.50 1 d PD G 2
O46B O 0.5837(8) 0.7174(17) 0.1346(6) 0.135(5) Uiso 0.50 1 d PD G 2
O47B O 0.4881(10) 0.722(2) 0.1706(7) 0.152(6) Uiso 0.50 1 d PD G 2
C48A C 0.2535(12) 0.967(3) 0.0752(7) 0.084(5) Uiso 0.40 1 d PD H 1
H48A H 0.2720 1.0765 0.0767 0.125 Uiso 0.40 1 calc PR H 1
H48B H 0.2985 0.8960 0.0755 0.125 Uiso 0.40 1 calc PR H 1
H48C H 0.2347 0.9446 0.1054 0.125 Uiso 0.40 1 calc PR H 1
N49A N 0.1846(10) 0.941(2) 0.0256(7) 0.112(7) Uiso 0.40 1 d PD H 1
O50A O 0.1145(7) 0.9231(16) 0.0227(5) 0.088(3) Uiso 0.40 1 d PD H 1
O51A O 0.2154(10) 0.867(3) -0.0053(7) 0.135(6) Uiso 0.40 1 d PD H 1
C48B C 0.2310(10) 0.993(2) 0.0815(6) 0.067(4) Uiso 0.40 1 d PD I 2
H48D H 0.1971 1.0860 0.0805 0.101 Uiso 0.40 1 calc PR I 2
H48E H 0.2867 1.0256 0.0849 0.101 Uiso 0.40 1 calc PR I 2
H48F H 0.2306 0.9265 0.1114 0.101 Uiso 0.40 1 calc PR I 2
N49B N 0.1976(6) 0.8989(12) 0.0313(3) 0.076(3) Uiso 0.60 1 d PD . .
O50B O 0.1274(8) 0.862(2) 0.0222(6) 0.102(4) Uiso 0.40 1 d PD I 2
O51B O 0.2399(9) 0.8319(19) 0.0062(6) 0.113(5) Uiso 0.40 1 d PD I 2
C48C C 0.245(2) 0.940(4) 0.0880(9) 0.068(8) Uiso 0.20 1 d PD I 3
H48G H 0.2463 1.0549 0.0924 0.102 Uiso 0.20 1 calc PR I 3
H48H H 0.3000 0.8988 0.0962 0.102 Uiso 0.20 1 calc PR I 3
H48I H 0.2172 0.8927 0.1115 0.102 Uiso 0.20 1 calc PR I 3
O50C O 0.2131(19) 0.994(3) -0.0038(11) 0.135(10) Uiso 0.20 1 d PD I 3
O51C O 0.153(2) 0.791(4) 0.0107(14) 0.177(14) Uiso 0.20 1 d PD I 3
C52A C 0.6230(9) 0.9911(18) 0.0389(6) 0.097(4) Uiso 0.50 1 d PD J 1
H52A H 0.5689 0.9769 0.0430 0.146 Uiso 0.50 1 calc PR J 1
H52B H 0.6273 0.9287 0.0091 0.146 Uiso 0.50 1 calc PR J 1
H52C H 0.6315 1.1029 0.0328 0.146 Uiso 0.50 1 calc PR J 1
N53A N 0.6870(5) 0.9367(10) 0.0881(4) 0.068(2) Uiso 0.50 1 d PD J 1
O54A O 0.7250(5) 0.8128(10) 0.0979(4) 0.099(2) Uiso 0.50 1 d PD J 1
O55A O 0.7060(6) 1.0420(10) 0.1194(4) 0.095(2) Uiso 0.50 1 d PD J 1
C52B C 0.6165(7) 0.9337(19) 0.0434(6) 0.092(4) Uiso 0.50 1 d PD K 2
H52D H 0.5813 1.0167 0.0500 0.137 Uiso 0.50 1 calc PR K 2
H52E H 0.5996 0.8313 0.0536 0.137 Uiso 0.50 1 calc PR K 2
H52F H 0.6123 0.9318 0.0063 0.137 Uiso 0.50 1 calc PR K 2
N53B N 0.7062(6) 0.9672(12) 0.0761(4) 0.083(3) Uiso 0.50 1 d PD K 2
O54B O 0.7515(7) 0.8598(12) 0.0697(4) 0.128(3) Uiso 0.50 1 d PD K 2
O55B O 0.7337(6) 1.0715(11) 0.1071(4) 0.095(2) Uiso 0.50 1 d PD K 2
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'
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'
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 N18 173.18(11) . . ?
N2 Fe1 N14 73.45(11) . . ?
N18 Fe1 N14 111.91(11) . . ?
N2 Fe1 N25 110.94(11) . . ?
N18 Fe1 N25 73.27(12) . . ?
N14 Fe1 N25 96.25(12) . . ?
N2 Fe1 N30 102.97(11) . . ?
N18 Fe1 N30 73.11(12) . . ?
N14 Fe1 N30 91.98(12) . . ?
N25 Fe1 N30 146.07(12) . . ?
N2 Fe1 N9 73.21(11) . . ?
N18 Fe1 N9 101.54(11) . . ?
N14 Fe1 N9 146.55(11) . . ?
N25 Fe1 N9 93.07(12) . . ?
N30 Fe1 N9 97.97(12) . . ?
C3 N2 C7 118.1(3) . . ?
C3 N2 Fe1 121.1(2) . . ?
C7 N2 Fe1 120.8(2) . . ?
N2 C3 C4 121.0(3) . . ?
N2 C3 N8 113.3(3) . . ?
C4 C3 N8 125.7(3) . . ?
N5 C4 C3 120.8(3) . . ?
C4 N5 C6 118.6(3) . . ?
N5 C6 C7 120.2(4) . . ?
N2 C7 C6 121.3(3) . . ?
N2 C7 N13 113.2(3) . . ?
C6 C7 N13 125.5(3) . . ?
C12 N8 N9 111.5(3) . . ?
C12 N8 C3 130.3(3) . . ?
N9 N8 C3 117.9(3) . . ?
C10 N9 N8 104.3(3) . . ?
C10 N9 Fe1 140.7(3) . . ?
N8 N9 Fe1 114.4(2) . . ?
N9 C10 C11 111.5(4) . . ?
C12 C11 C10 105.8(4) . . ?
N8 C12 C11 106.8(4) . . ?
C17 N13 N14 111.2(3) . . ?
C17 N13 C7 130.6(3) . . ?
N14 N13 C7 118.1(3) . . ?
C15 N14 N13 104.3(3) . . ?
C15 N14 Fe1 140.7(3) . . ?
N13 N14 Fe1 114.3(2) . . ?
N14 C15 C16 111.6(4) . . ?
C17 C16 C15 106.2(4) . . ?
C16 C17 N13 106.6(4) . . ?
C19 N18 C23 118.6(3) . . ?
C19 N18 Fe1 120.9(3) . . ?
C23 N18 Fe1 120.5(3) . . ?
N18 C19 C20 121.0(4) . . ?
N18 C19 N24 113.0(3) . . ?
C20 C19 N24 126.1(4) . . ?
N21 C20 C19 120.8(4) . . ?
C20 N21 C22 118.9(4) . . ?
N21 C22 C23 120.5(4) . . ?
N18 C23 N29 113.8(3) . . ?
N18 C23 C22 120.3(4) . . ?
N29 C23 C22 126.0(4) . . ?
C28 N24 N25 110.9(3) . . ?
C28 N24 C19 130.4(4) . . ?
N25 N24 C19 118.6(3) . . ?
C26 N25 N24 104.9(3) . . ?
C26 N25 Fe1 140.9(3) . . ?
N24 N25 Fe1 114.3(2) . . ?
N25 C26 C27 111.0(4) . . ?
C28 C27 C26 106.5(4) . . ?
C27 C28 N24 106.7(4) . . ?
C33 N29 N30 110.3(4) . . ?
C33 N29 C23 131.8(4) . . ?
N30 N29 C23 117.9(3) . . ?
C31 N30 N29 105.2(3) . . ?
C31 N30 Fe1 140.2(3) . . ?
N29 N30 Fe1 114.5(2) . . ?
N30 C31 C32 111.0(4) . . ?
C33 C32 C31 105.9(4) . . ?
C32 C33 N29 107.5(4) . . ?
F38A B34A F36A 110.0(13) . . ?
F38A B34A F37A 113.7(13) . . ?
F36A B34A F37A 111.3(13) . . ?
F38A B34A F35A 107.6(13) . . ?
F36A B34A F35A 110.0(13) . . ?
F37A B34A F35A 104.0(12) . . ?
F37B B34B F38B 107.5(12) . . ?
F37B B34B F35B 109.9(12) . . ?
F38B B34B F35B 113.3(12) . . ?
F37B B34B F36B 105.8(12) . . ?
F38B B34B F36B 109.2(12) . . ?
F35B B34B F36B 110.9(12) . . ?
F38C B34C F36C 109.2(14) . . ?
F38C B34C F35C 109.8(13) . . ?
F36C B34C F35C 110.8(14) . . ?
F38C B34C F37C 110.1(14) . . ?
F36C B34C F37C 108.6(13) . . ?
F35C B34C F37C 108.4(13) . . ?
F40A B39A F42A 112.4(12) . . ?
F40A B39A F43A 110.6(11) . . ?
F42A B39A F43A 107.4(10) . . ?
F40A B39A F41A 107.8(11) . . ?
F42A B39A F41A 107.8(11) . . ?
F43A B39A F41A 110.9(12) . . ?
F43B B39B F41B 116.9(12) . . ?
F40C B39B F43C 107.0(10) . . ?
F40C B39B F42C 114.0(11) . . ?
F43C B39B F42C 110.0(10) . . ?
F43B B39B F42B 110.4(11) . . ?
F41B B39B F42B 111.4(11) . . ?
F40C B39B F41C 110.7(10) . . ?
F43C B39B F41C 110.1(10) . . ?
F42C B39B F41C 104.9(10) . . ?
F43B B39B F40B 110.4(10) . . ?
F41B B39B F40B 101.6(11) . . ?
F42B B39B F40B 105.2(10) . . ?
O46A N45A O47A 121.0(10) . . ?
O46A N45A C44A 127.3(10) . . ?
O47A N45A C44A 110.7(9) . . ?
O46B N45B O47B 126.8(18) . . ?
O46B N45B C44B 115.2(17) . . ?
O47B N45B C44B 117.0(17) . . ?
O50A N49A O51A 120.1(17) . . ?
O50A N49A C48A 126.0(17) . . ?
O51A N49A C48A 105.7(17) . . ?
O50B N49B O51B 118.7(12) . . ?
O51C N49B O50C 111.7(18) . . ?
O50B N49B C48B 114.0(12) . . ?
O51B N49B C48B 125.4(12) . . ?
O51C N49B C48C 134(2) . . ?
O50C N49B C48C 114(2) . . ?
O55A N53A O54A 118.0(9) . . ?
O55A N53A C52A 111.0(10) . . ?
O54A N53A C52A 130.7(10) . . ?
O55B N53B O54B 119.7(10) . . ?
O55B N53B C52B 129.7(10) . . ?
O54B N53B C52B 110.4(10) . . ?
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 2.114(3) . ?
Fe1 N18 2.123(3) . ?
Fe1 N14 2.179(3) . ?
Fe1 N25 2.184(3) . ?
Fe1 N30 2.185(3) . ?
Fe1 N9 2.191(3) . ?
N2 C3 1.327(4) . ?
N2 C7 1.329(4) . ?
C3 C4 1.381(5) . ?
C3 N8 1.404(5) . ?
C4 N5 1.325(5) . ?
N5 C6 1.334(5) . ?
C6 C7 1.381(5) . ?
C7 N13 1.401(4) . ?
N8 C12 1.348(5) . ?
N8 N9 1.363(4) . ?
N9 C10 1.325(5) . ?
C10 C11 1.384(7) . ?
C11 C12 1.356(7) . ?
N13 C17 1.362(5) . ?
N13 N14 1.365(4) . ?
N14 C15 1.335(5) . ?
C15 C16 1.377(7) . ?
C16 C17 1.357(6) . ?
N18 C19 1.332(5) . ?
N18 C23 1.333(5) . ?
C19 C20 1.375(6) . ?
C19 N24 1.396(5) . ?
C20 N21 1.320(7) . ?
N21 C22 1.336(7) . ?
C22 C23 1.387(6) . ?
C23 N29 1.386(5) . ?
N24 C28 1.355(5) . ?
N24 N25 1.366(4) . ?
N25 C26 1.325(5) . ?
C26 C27 1.384(7) . ?
C27 C28 1.351(7) . ?
N29 C33 1.356(5) . ?
N29 N30 1.371(4) . ?
N30 C31 1.322(5) . ?
C31 C32 1.392(6) . ?
C32 C33 1.349(7) . ?
B34A F38A 1.364(16) . ?
B34A F36A 1.377(17) . ?
B34A F37A 1.408(16) . ?
B34A F35A 1.412(17) . ?
B34B F37B 1.386(16) . ?
B34B F38B 1.392(14) . ?
B34B F35B 1.393(14) . ?
B34B F36B 1.402(15) . ?
B34C F38C 1.365(15) . ?
B34C F36C 1.377(17) . ?
B34C F35C 1.383(16) . ?
B34C F37C 1.419(16) . ?
B39A F40A 1.389(13) . ?
B39A F42A 1.392(14) . ?
B39A F43A 1.397(14) . ?
B39A F41A 1.403(14) . ?
B39B F43B 1.344(13) . ?
B39B F40C 1.345(12) . ?
B39B F41B 1.359(13) . ?
B39B F43C 1.366(13) . ?
B39B F42C 1.399(13) . ?
B39B F42B 1.407(12) . ?
B39B F41C 1.408(12) . ?
B39B F40B 1.459(13) . ?
C44A N45A 1.429(11) . ?
N45A O46A 1.222(13) . ?
N45A O47A 1.224(13) . ?
C44B N45B 1.474(15) . ?
N45B O46B 1.113(15) . ?
N45B O47B 1.239(15) . ?
C48A N49A 1.481(16) . ?
N49A O50A 1.175(14) . ?
N49A O51A 1.253(15) . ?
N49B O50B 1.179(12) . ?
N49B O51C 1.193(18) . ?
N49B O51B 1.241(12) . ?
N49B O50C 1.301(17) . ?
N49B C48B 1.491(13) . ?
N49B C48C 1.505(18) . ?
C52A N53A 1.487(14) . ?
N53A O55A 1.178(10) . ?
N53A O54A 1.200(10) . ?
C52B N53B 1.528(13) . ?
N53B O55B 1.186(10) . ?
N53B O54B 1.220(11) . ?
