#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016004.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_7016004
loop_
_publ_author_name
'Schneider, Caspar J.'
'Moubaraki, Boujemaa'
'Cashion, John D.'
'Turner, David R.'
'Leita, Benjamin A.'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Spin crossover in di-, tri- and tetranuclear, mixed-ligand
 tris(pyrazolyl)methane iron(ii) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6939
_journal_page_last               6951
_journal_paper_doi               10.1039/c0dt01725f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C62 H74 Fe2 N24 O2, 4(B F4), 6(C2 H3 N)'
_chemical_formula_sum            'C74 H92 B4 F16 Fe2 N30 O2'
_chemical_formula_weight         1892.72
_chemical_name_common
((Fe((3,5-Me2pz)3CH))2(p-C6H4(CH2OCH2C(pz)3)2))(BF4)4(MeCN)6
_chemical_name_systematic
;
[{Fe((3,5-Me2pz)3CH)}2(p-C6H4(CH2OCH2C(pz)3]2)](BF4)4(MeCN)6
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.03(3)
_cell_angle_beta                 104.63(3)
_cell_angle_gamma                94.23(3)
_cell_formula_units_Z            1
_cell_length_a                   13.451(3)
_cell_length_b                   14.795(3)
_cell_length_c                   15.885(3)
_cell_measurement_reflns_used    11833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.57
_cell_volume                     2685.8(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.2263
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26431
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.3150
_refine_ls_R_factor_gt           0.1583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3848
_refine_ls_wR_factor_ref         0.4585
_reflns_number_gt                4531
_reflns_number_total             11833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01725f.txt
_cod_data_source_block           1.6MeCN(173K)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2685.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.28162(9) 0.62365(9) 0.29431(9) 0.0357(5) Uani 1 1 d . . .
F1 F 0.6690(6) 0.7908(6) 0.1496(6) 0.108(3) Uani 1 1 d . . .
O1 O 0.2105(5) 0.2265(5) 0.1423(5) 0.0543(17) Uiso 1 1 d . . .
N1 N 0.2142(6) 0.4263(5) 0.2794(5) 0.0382(18) Uani 1 1 d . . .
C1 C 0.5142(9) 0.6440(9) 0.2208(9) 0.073(3) Uani 1 1 d . . .
H1A H 0.5597 0.6459 0.2806 0.109 Uiso 1 1 calc R . .
H1B H 0.5573 0.6531 0.1826 0.109 Uiso 1 1 calc R . .
H1C H 0.4644 0.5775 0.1807 0.109 Uiso 1 1 calc R . .
B1 B 0.7045(14) 0.8767(13) 0.1417(11) 0.083(5) Uani 1 1 d . . .
F2 F 0.8066(8) 0.8850(10) 0.1546(8) 0.185(5) Uani 1 1 d . . .
N2 N 0.1934(6) 0.5242(5) 0.3085(5) 0.0417(19) Uani 1 1 d . . .
C2 C 0.4553(7) 0.7282(8) 0.2487(8) 0.053(3) Uani 1 1 d . . .
B2 B 0.7501(8) 0.7994(8) 0.5814(7) 0.069(4) Uiso 1 1 d D . .
F3 F 0.6568(8) 0.8597(6) 0.0474(5) 0.120(3) Uani 1 1 d . . .
N3 N 0.2775(5) 0.4174(5) 0.1519(6) 0.0416(19) Uani 1 1 d . . .
C3 C 0.4814(8) 0.8260(8) 0.2526(8) 0.063(3) Uani 1 1 d . . .
H3 H 0.5360 0.8485 0.2338 0.075 Uiso 1 1 calc R . .
F4 F 0.6767(9) 0.9572(6) 0.2079(6) 0.150(4) Uani 1 1 d . . .
N4 N 0.2699(5) 0.5167(5) 0.1658(5) 0.0346(17) Uani 1 1 d . . .
C4 C 0.4102(9) 0.8802(8) 0.2896(7) 0.057(3) Uiso 1 1 d . . .
F5 F 0.6758(7) 0.7671(6) 0.6105(6) 0.126(3) Uiso 1 1 d D . .
N5 N 0.3963(6) 0.4717(6) 0.3094(6) 0.048(2) Uani 1 1 d . . .
C5 C 0.3996(10) 0.9883(9) 0.3080(11) 0.094(4) Uani 1 1 d . . .
H5A H 0.4042 1.0306 0.3772 0.142 Uiso 1 1 calc R . .
H5B H 0.3315 0.9853 0.2649 0.142 Uiso 1 1 calc R . .
H5C H 0.4563 1.0187 0.2938 0.142 Uiso 1 1 calc R . .
F6A F 0.6866(10) 0.8010(11) 0.4935(9) 0.098(4) Uiso 0.50 1 d PD . .
N6 N 0.4012(5) 0.5756(5) 0.3462(5) 0.0384(18) Uani 1 1 d . . .
C6 C 0.3328(10) 0.6687(8) 0.5459(8) 0.076(4) Uani 1 1 d . . .
H6A H 0.3340 0.6068 0.4877 0.114 Uiso 1 1 calc R . .
H6B H 0.2773 0.6529 0.5702 0.114 Uiso 1 1 calc R . .
H6C H 0.4010 0.6920 0.5978 0.114 Uiso 1 1 calc R . .
N7 N 0.1565(5) 0.6671(5) 0.2394(5) 0.0378(18) Uani 1 1 d . . .
C7 C 0.3120(7) 0.7512(7) 0.5188(7) 0.047(2) Uani 1 1 d . . .
N8 N 0.1651(5) 0.7715(5) 0.2710(5) 0.0346(17) Uani 1 1 d . . .
C8 C 0.3113(8) 0.8558(7) 0.5822(7) 0.056(3) Uani 1 1 d . . .
H8 H 0.3247 0.8871 0.6517 0.067 Uiso 1 1 calc R . .
F7B F 0.7730(12) 0.7162(10) 0.5136(10) 0.105(6) Uiso 0.50 1 d PD . .
N9 N 0.3733(5) 0.7236(5) 0.2791(5) 0.0366(17) Uani 1 1 d . . .
C9 C 0.2889(7) 0.9004(7) 0.5265(7) 0.047(2) Uani 1 1 d . . .
N10 N 0.3477(6) 0.8187(5) 0.3060(5) 0.0419(19) Uani 1 1 d . . .
C10 C 0.2714(11) 1.0070(8) 0.5489(8) 0.087(4) Uani 1 1 d . . .
H10A H 0.3025 1.0535 0.6200 0.131 Uiso 1 1 calc R . .
H10B H 0.1958 1.0049 0.5287 0.131 Uiso 1 1 calc R . .
H10C H 0.3046 1.0319 0.5126 0.131 Uiso 1 1 calc R . .
N11 N 0.2935(5) 0.7356(5) 0.4264(5) 0.0354(17) Uani 1 1 d . . .
C11 C 0.0164(8) 0.5099(7) 0.1252(8) 0.059(3) Uani 1 1 d . . .
H11A H 0.0187 0.4787 0.0572 0.089 Uiso 1 1 calc R . .
H11B H -0.0565 0.4978 0.1243 0.089 Uiso 1 1 calc R . .
H11C H 0.0584 0.4789 0.1612 0.089 Uiso 1 1 calc R . .
N12 N 0.2801(5) 0.8302(5) 0.4331(5) 0.0371(18) Uani 1 1 d . . .
C12 C 0.0600(7) 0.6222(7) 0.1749(7) 0.047(2) Uani 1 1 d . . .
N13 N 0.2227(11) 0.7414(11) 0.0655(10) 0.129(5) Uani 1 1 d . . .
C13 C 0.0090(7) 0.7002(8) 0.1649(7) 0.052(3) Uani 1 1 d . . .
H13 H -0.0595 0.6894 0.1222 0.062 Uiso 1 1 calc R . .
N14 N 0.212(2) 0.4891(18) 0.8195(18) 0.111(7) Uiso 0.50 1 d P . .
C14 C 0.0751(7) 0.7907(7) 0.2267(7) 0.047(2) Uani 1 1 d . . .
N15 N 0.4354(18) 0.6542(17) 0.9768(17) 0.098(7) Uiso 0.50 1 d P . .
C15 C 0.0624(9) 0.8996(8) 0.2490(8) 0.071(3) Uani 1 1 d . . .
H15A H 0.1089 0.9277 0.2238 0.106 Uiso 1 1 calc R . .
H15B H 0.0807 0.9431 0.3206 0.106 Uiso 1 1 calc R . .
H15C H -0.0107 0.8981 0.2169 0.106 Uiso 1 1 calc R . .
N16 N 0.8470(14) 0.7785(13) 0.3416(12) 0.064(5) Uiso 0.50 1 d P . .
C16 C 0.2595(6) 0.8398(6) 0.3434(6) 0.037(2) Uani 1 1 d . . .
H16 H 0.2528 0.9120 0.3596 0.045 Uiso 1 1 calc R . .
N17 N 1.041(2) 0.669(2) 0.5268(19) 0.115(8) Uiso 0.50 1 d P . .
C17 C 0.1229(8) 0.5294(8) 0.3516(8) 0.063(3) Uani 1 1 d . . .
H17 H 0.0954 0.5890 0.3803 0.076 Uiso 1 1 calc R . .
C18 C 0.0916(10) 0.4353(8) 0.3511(9) 0.079(4) Uani 1 1 d . . .
H18 H 0.0392 0.4195 0.3758 0.094 Uiso 1 1 calc R . .
C19 C 0.1528(8) 0.3722(7) 0.3074(8) 0.055(3) Uani 1 1 d . . .
H19 H 0.1532 0.3043 0.2980 0.066 Uiso 1 1 calc R . .
C20 C 0.2623(7) 0.5101(7) 0.0779(8) 0.048(2) Uani 1 1 d . . .
H20 H 0.2560 0.5661 0.0641 0.058 Uiso 1 1 calc R . .
C21 C 0.2645(7) 0.4125(7) 0.0087(7) 0.044(2) Uani 1 1 d . . .
H21 H 0.2594 0.3906 -0.0584 0.052 Uiso 1 1 calc R . .
C22 C 0.2756(7) 0.3533(7) 0.0567(7) 0.045(2) Uani 1 1 d . . .
H22 H 0.2807 0.2831 0.0296 0.054 Uiso 1 1 calc R . .
C23 C 0.4950(8) 0.6173(8) 0.4097(8) 0.058(3) Uani 1 1 d . . .
H23 H 0.5232 0.6893 0.4456 0.069 Uiso 1 1 calc R . .
C24 C 0.5497(8) 0.5436(9) 0.4189(9) 0.064(3) Uani 1 1 d . . .
H24 H 0.6181 0.5561 0.4625 0.076 Uiso 1 1 calc R . .
C25 C 0.4870(8) 0.4530(8) 0.3548(8) 0.058(3) Uani 1 1 d . . .
H25 H 0.5021 0.3875 0.3427 0.070 Uiso 1 1 calc R . .
C26 C 0.2977(7) 0.4003(7) 0.2360(7) 0.040(2) Uani 1 1 d . . .
C27 C 0.3053(8) 0.2897(7) 0.2093(8) 0.054(3) Uani 1 1 d . . .
H27A H 0.3625 0.2718 0.1801 0.065 Uiso 1 1 calc R . .
H27B H 0.3211 0.2809 0.2693 0.065 Uiso 1 1 calc R . .
C28 C 0.2168(9) 0.1179(7) 0.1085(8) 0.064(3) Uani 1 1 d . . .
H28A H 0.2471 0.1060 0.1655 0.077 Uiso 1 1 calc R . .
H28B H 0.2609 0.0974 0.0646 0.077 Uiso 1 1 calc R . .
C29 C 0.1029(9) 0.0570(7) 0.0522(9) 0.054(3) Uani 1 1 d . . .
C30 C 0.0652(10) 0.0157(8) -0.0476(9) 0.062(3) Uani 1 1 d . . .
H30 H 0.1102 0.0252 -0.0818 0.074 Uiso 1 1 calc R . .
C31 C 0.0376(11) 0.0403(7) 0.1014(8) 0.066(3) Uani 1 1 d . . .
H31 H 0.0628 0.0667 0.1710 0.079 Uiso 1 1 calc R . .
C32 C 0.0652(13) 0.7615(10) -0.0483(12) 0.126(6) Uani 1 1 d . . .
H32A H 0.0810 0.7529 -0.1080 0.189 Uiso 1 1 calc R . .
H32B H 0.0498 0.8298 -0.0150 0.189 Uiso 1 1 calc R . .
H32C H 0.0041 0.7085 -0.0664 0.189 Uiso 1 1 calc R . .
C33 C 0.1547(12) 0.7517(10) 0.0173(10) 0.081(4) Uani 1 1 d . . .
C34 C 0.1943(18) 0.4945(17) 0.6524(15) 0.071(6) Uiso 0.50 1 d P . .
H34A H 0.1241 0.4553 0.6062 0.106 Uiso 0.50 1 calc PR . .
H34B H 0.2477 0.4648 0.6233 0.106 Uiso 0.50 1 calc PR . .
H34C H 0.2014 0.5663 0.6656 0.106 Uiso 0.50 1 calc PR . .
C35 C 0.2081(18) 0.4904(17) 0.7425(17) 0.068(6) Uiso 0.50 1 d P . .
C36 C 0.448(3) 0.663(2) 0.829(2) 0.118(10) Uiso 0.50 1 d P . .
H36A H 0.4631 0.7353 0.8439 0.177 Uiso 0.50 1 calc PR . .
H36B H 0.3844 0.6259 0.7717 0.177 Uiso 0.50 1 calc PR . .
H36C H 0.5076 0.6320 0.8130 0.177 Uiso 0.50 1 calc PR . .
C37 C 0.434(2) 0.6569(19) 0.909(2) 0.081(7) Uiso 0.50 1 d P . .
C38 C 1.0231(18) 0.7517(18) 0.4109(16) 0.073(6) Uiso 0.50 1 d P . .
H38A H 1.0119 0.7056 0.4384 0.109 Uiso 0.50 1 calc PR . .
H38B H 1.0755 0.8140 0.4616 0.109 Uiso 0.50 1 calc PR . .
H38C H 1.0483 0.7168 0.3544 0.109 Uiso 0.50 1 calc PR . .
C39 C 0.935(2) 0.7768(18) 0.3821(17) 0.074(7) Uiso 0.50 1 d P . .
C40 C 1.0658(14) 0.8653(13) 0.6566(12) 0.042(4) Uiso 0.50 1 d P . .
H40A H 1.0968 0.9035 0.6290 0.063 Uiso 0.50 1 calc PR . .
H40B H 1.1070 0.8920 0.7263 0.063 Uiso 0.50 1 calc PR . .
H40C H 0.9933 0.8735 0.6515 0.063 Uiso 0.50 1 calc PR . .
C41 C 1.0667(17) 0.7540(17) 0.6006(16) 0.065(6) Uiso 0.50 1 d P . .
F8A F 0.8031(12) 0.8983(9) 0.6389(11) 0.127(6) Uiso 0.50 1 d PD . .
F8B F 0.8332(9) 0.8405(10) 0.6718(9) 0.096(4) Uiso 0.50 1 d PD . .
F6B F 0.7244(15) 0.8719(12) 0.5587(14) 0.157(7) Uiso 0.50 1 d PD . .
F7A F 0.8109(12) 0.7304(12) 0.5530(13) 0.136(8) Uiso 0.50 1 d PD . .
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
N4 Fe1 N6 87.4(3) . . ?
N4 Fe1 N2 87.9(3) . . ?
N6 Fe1 N2 87.1(3) . . ?
N4 Fe1 N7 91.4(3) . . ?
N6 Fe1 N7 177.8(3) . . ?
N2 Fe1 N7 91.0(3) . . ?
N4 Fe1 N11 179.2(3) . . ?
N6 Fe1 N11 93.1(3) . . ?
N2 Fe1 N11 92.7(3) . . ?
N7 Fe1 N11 88.1(3) . . ?
N4 Fe1 N9 91.4(3) . . ?
N6 Fe1 N9 92.2(3) . . ?
N2 Fe1 N9 179.0(3) . . ?
N7 Fe1 N9 89.8(3) . . ?
N11 Fe1 N9 88.0(3) . . ?
C27 O1 C28 110.1(7) . . ?
C19 N1 N2 109.5(7) . . ?
C19 N1 C26 131.1(7) . . ?
N2 N1 C26 119.1(6) . . ?
F2 B1 F4 115.7(14) . . ?
F2 B1 F3 107.0(13) . . ?
F4 B1 F3 110.8(14) . . ?
F2 B1 F1 107.8(14) . . ?
F4 B1 F1 106.5(12) . . ?
F3 B1 F1 108.8(12) . . ?
C17 N2 N1 106.4(7) . . ?
C17 N2 Fe1 134.6(6) . . ?
N1 N2 Fe1 118.5(5) . . ?
N9 C2 C3 110.6(9) . . ?
N9 C2 C1 123.0(8) . . ?
C3 C2 C1 126.3(9) . . ?
F6B B2 F5 110.3(11) . . ?
F6B B2 F7A 133.4(15) . . ?
F5 B2 F7A 112.1(10) . . ?
F6B B2 F8A 58.9(9) . . ?
F5 B2 F8A 116.7(10) . . ?
F7A B2 F8A 114.8(11) . . ?
F6B B2 F7B 118.5(11) . . ?
F5 B2 F7B 108.7(10) . . ?
F7A B2 F7B 27.2(10) . . ?
F8A B2 F7B 132.1(14) . . ?
F6B B2 F8B 111.4(10) . . ?
F5 B2 F8B 97.5(8) . . ?
F7A B2 F8B 81.4(10) . . ?
F8A B2 F8B 52.5(7) . . ?
F7B B2 F8B 108.5(10) . . ?
F6B B2 F6A 44.9(8) . . ?
F5 B2 F6A 101.3(8) . . ?
F7A B2 F6A 107.5(10) . . ?
F8A B2 F6A 102.5(9) . . ?
F7B B2 F6A 82.2(9) . . ?
F8B B2 F6A 154.0(11) . . ?
C22 N3 N4 111.1(7) . . ?
C22 N3 C26 130.1(7) . . ?
N4 N3 C26 118.4(7) . . ?
C4 C3 C2 105.0(9) . . ?
C20 N4 N3 103.9(7) . . ?
C20 N4 Fe1 136.2(6) . . ?
N3 N4 Fe1 119.7(5) . . ?
N10 C4 C3 107.1(9) . . ?
N10 C4 C5 124.8(10) . . ?
C3 C4 C5 128.1(10) . . ?
C25 N5 N6 110.8(8) . . ?
C25 N5 C26 130.5(8) . . ?
N6 N5 C26 118.5(6) . . ?
F6B F6A B2 60.8(7) . . ?
C23 N6 N5 104.0(7) . . ?
C23 N6 Fe1 136.6(6) . . ?
N5 N6 Fe1 119.3(5) . . ?
C12 N7 N8 105.7(6) . . ?
C12 N7 Fe1 137.4(6) . . ?
N8 N7 Fe1 116.9(5) . . ?
N11 C7 C8 109.8(8) . . ?
N11 C7 C6 122.0(9) . . ?
C8 C7 C6 128.2(9) . . ?
C14 N8 N7 110.9(7) . . ?
C14 N8 C16 130.6(7) . . ?
N7 N8 C16 118.4(6) . . ?
C9 C8 C7 107.1(9) . . ?
F7A F7B B2 76.1(12) . . ?
C2 N9 N10 105.3(7) . . ?
C2 N9 Fe1 139.2(6) . . ?
N10 N9 Fe1 115.4(5) . . ?
C8 C9 N12 107.5(8) . . ?
C8 C9 C10 132.2(10) . . ?
N12 C9 C10 120.3(8) . . ?
C4 N10 N9 111.9(8) . . ?
C4 N10 C16 128.4(8) . . ?
N9 N10 C16 119.7(6) . . ?
C7 N11 N12 103.8(7) . . ?
C7 N11 Fe1 139.2(6) . . ?
N12 N11 Fe1 117.0(5) . . ?
C9 N12 N11 111.8(6) . . ?
C9 N12 C16 130.4(7) . . ?
N11 N12 C16 117.8(7) . . ?
N7 C12 C13 108.5(8) . . ?
N7 C12 C11 123.7(8) . . ?
C13 C12 C11 127.8(8) . . ?
C14 C13 C12 107.5(8) . . ?
C13 C14 N8 107.3(8) . . ?
C13 C14 C15 130.7(8) . . ?
N8 C14 C15 122.0(8) . . ?
N8 C16 N10 110.4(7) . . ?
N8 C16 N12 111.1(6) . . ?
N10 C16 N12 108.9(6) . . ?
N2 C17 C18 111.8(9) . . ?
C19 C18 C17 105.4(9) . . ?
C18 C19 N1 106.9(8) . . ?
N4 C20 C21 112.7(8) . . ?
C22 C21 C20 106.5(8) . . ?
N3 C22 C21 105.8(8) . . ?
N6 C23 C24 112.0(9) . . ?
C25 C24 C23 106.3(9) . . ?
C24 C25 N5 106.8(9) . . ?
N3 C26 N1 108.9(6) . . ?
N3 C26 N5 107.6(7) . . ?
N1 C26 N5 107.6(7) . . ?
N3 C26 C27 112.1(8) . . ?
N1 C26 C27 109.8(7) . . ?
N5 C26 C27 110.7(7) . . ?
O1 C27 C26 108.2(7) . . ?
O1 C28 C29 105.2(8) . . ?
C30 C29 C31 118.8(10) . . ?
C30 C29 C28 120.2(10) . . ?
C31 C29 C28 121.0(11) . . ?
C29 C30 C31 121.9(10) . 2 ?
C29 C31 C30 119.3(10) . 2 ?
N13 C33 C32 178.0(17) . . ?
N14 C35 C34 175(3) . . ?
N15 C37 C36 172(3) . . ?
N16 C39 C38 166(3) . . ?
N17 C41 C40 155(2) . . ?
F8B F8A F6B 125.6(9) . . ?
F8B F8A B2 66.4(7) . . ?
F6B F8A B2 59.2(7) . . ?
F8A F8B B2 61.0(6) . . ?
F6A F6B F8A 133.7(13) . . ?
F6A F6B B2 74.3(9) . . ?
F8A F6B B2 61.9(7) . . ?
F7B F7A B2 76.7(12) . . ?
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 N4 1.914(7) . ?
Fe1 N6 1.945(7) . ?
Fe1 N2 1.947(7) . ?
Fe1 N7 1.979(6) . ?
Fe1 N11 1.979(7) . ?
Fe1 N9 1.991(7) . ?
F1 B1 1.392(17) . ?
O1 C27 1.378(11) . ?
O1 C28 1.472(10) . ?
N1 C19 1.386(11) . ?
N1 N2 1.389(9) . ?
N1 C26 1.451(10) . ?
C1 C2 1.489(14) . ?
B1 F2 1.325(18) . ?
B1 F4 1.353(17) . ?
B1 F3 1.371(16) . ?
N2 C17 1.291(11) . ?
C2 N9 1.319(11) . ?
C2 C3 1.433(13) . ?
B2 F6B 1.316(11) . ?
B2 F5 1.342(10) . ?
B2 F7A 1.349(11) . ?
B2 F8A 1.351(11) . ?
B2 F7B 1.353(11) . ?
B2 F8B 1.415(11) . ?
B2 F6A 1.452(11) . ?
N3 C22 1.380(11) . ?
N3 N4 1.403(9) . ?
N3 C26 1.430(11) . ?
C3 C4 1.374(14) . ?
N4 C20 1.333(11) . ?
C4 N10 1.344(12) . ?
C4 C5 1.519(15) . ?
N5 C25 1.367(11) . ?
N5 N6 1.374(10) . ?
N5 C26 1.471(11) . ?
F6A F6B 1.065(19) . ?
N6 C23 1.299(11) . ?
C6 C7 1.485(12) . ?
N7 C12 1.335(10) . ?
N7 N8 1.384(9) . ?
C7 N11 1.333(11) . ?
C7 C8 1.432(13) . ?
N8 C14 1.355(10) . ?
N8 C16 1.418(10) . ?
C8 C9 1.309(12) . ?
F7B F7A 0.64(2) . ?
N9 N10 1.377(9) . ?
C9 N12 1.355(11) . ?
C9 C10 1.508(13) . ?
N10 C16 1.450(11) . ?
N11 N12 1.385(8) . ?
C11 C12 1.483(12) . ?
N12 C16 1.454(10) . ?
C12 C13 1.431(12) . ?
N13 C33 1.103(15) . ?
C13 C14 1.333(12) . ?
N14 C35 1.22(3) . ?
C14 C15 1.524(13) . ?
N15 C37 1.09(3) . ?
N16 C39 1.20(3) . ?
N17 C41 1.23(3) . ?
C17 C18 1.421(13) . ?
C18 C19 1.365(14) . ?
C20 C21 1.387(12) . ?
C21 C22 1.385(12) . ?
C23 C24 1.398(13) . ?
C24 C25 1.321(14) . ?
C26 C27 1.520(12) . ?
C28 C29 1.536(15) . ?
C29 C30 1.357(14) . ?
C29 C31 1.388(14) . ?
C30 C31 1.393(15) 2 ?
C31 C30 1.393(15) 2 ?
C32 C33 1.442(19) . ?
C34 C35 1.43(3) . ?
C36 C37 1.37(3) . ?
C38 C39 1.30(3) . ?
C40 C41 1.49(3) . ?
F8A F8B 1.226(16) . ?
F8A F6B 1.312(19) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N1 N2 C17 -0.2(10) . . . . ?
C26 N1 N2 C17 -174.7(8) . . . . ?
C19 N1 N2 Fe1 172.0(6) . . . . ?
C26 N1 N2 Fe1 -2.4(9) . . . . ?
N4 Fe1 N2 C17 -146.1(10) . . . . ?
N6 Fe1 N2 C17 126.3(10) . . . . ?
N7 Fe1 N2 C17 -54.8(10) . . . . ?
N11 Fe1 N2 C17 33.3(10) . . . . ?
N9 Fe1 N2 C17 164(17) . . . . ?
N4 Fe1 N2 N1 44.3(6) . . . . ?
N6 Fe1 N2 N1 -43.2(6) . . . . ?
N7 Fe1 N2 N1 135.7(6) . . . . ?
N11 Fe1 N2 N1 -136.2(6) . . . . ?
N9 Fe1 N2 N1 -5(18) . . . . ?
N9 C2 C3 C4 1.3(11) . . . . ?
C1 C2 C3 C4 -175.2(10) . . . . ?
C22 N3 N4 C20 0.7(9) . . . . ?
C26 N3 N4 C20 173.7(7) . . . . ?
C22 N3 N4 Fe1 -175.2(5) . . . . ?
C26 N3 N4 Fe1 -2.2(9) . . . . ?
N6 Fe1 N4 C20 -129.4(8) . . . . ?
N2 Fe1 N4 C20 143.5(8) . . . . ?
N7 Fe1 N4 C20 52.6(8) . . . . ?
N11 Fe1 N4 C20 4(20) . . . . ?
N9 Fe1 N4 C20 -37.3(8) . . . . ?
N6 Fe1 N4 N3 44.9(6) . . . . ?
N2 Fe1 N4 N3 -42.3(6) . . . . ?
N7 Fe1 N4 N3 -133.2(6) . . . . ?
N11 Fe1 N4 N3 178(100) . . . . ?
N9 Fe1 N4 N3 137.0(6) . . . . ?
C2 C3 C4 N10 0.0(11) . . . . ?
C2 C3 C4 C5 -178.9(11) . . . . ?
F5 B2 F6A F6B 107.4(13) . . . . ?
F7A B2 F6A F6B -134.8(17) . . . . ?
F8A B2 F6A F6B -13.5(15) . . . . ?
F7B B2 F6A F6B -145.0(15) . . . . ?
F8B B2 F6A F6B -28(3) . . . . ?
C25 N5 N6 C23 2.3(10) . . . . ?
C26 N5 N6 C23 178.4(8) . . . . ?
C25 N5 N6 Fe1 -179.8(6) . . . . ?
C26 N5 N6 Fe1 -3.7(10) . . . . ?
N4 Fe1 N6 C23 135.4(10) . . . . ?
N2 Fe1 N6 C23 -136.5(10) . . . . ?
N7 Fe1 N6 C23 -166(7) . . . . ?
N11 Fe1 N6 C23 -44.0(10) . . . . ?
N9 Fe1 N6 C23 44.1(10) . . . . ?
N4 Fe1 N6 N5 -41.6(6) . . . . ?
N2 Fe1 N6 N5 46.5(6) . . . . ?
N7 Fe1 N6 N5 17(8) . . . . ?
N11 Fe1 N6 N5 139.0(6) . . . . ?
N9 Fe1 N6 N5 -132.9(6) . . . . ?
N4 Fe1 N7 C12 45.2(9) . . . . ?
N6 Fe1 N7 C12 -14(8) . . . . ?
N2 Fe1 N7 C12 -42.8(9) . . . . ?
N11 Fe1 N7 C12 -135.4(9) . . . . ?
N9 Fe1 N7 C12 136.6(9) . . . . ?
N4 Fe1 N7 N8 -133.1(6) . . . . ?
N6 Fe1 N7 N8 168(7) . . . . ?
N2 Fe1 N7 N8 138.9(6) . . . . ?
N11 Fe1 N7 N8 46.3(6) . . . . ?
N9 Fe1 N7 N8 -41.7(6) . . . . ?
C12 N7 N8 C14 0.2(9) . . . . ?
Fe1 N7 N8 C14 178.9(6) . . . . ?
C12 N7 N8 C16 178.0(7) . . . . ?
Fe1 N7 N8 C16 -3.2(9) . . . . ?
N11 C7 C8 C9 2.1(11) . . . . ?
C6 C7 C8 C9 -179.7(11) . . . . ?
F6B B2 F7B F7A 131(2) . . . . ?
F5 B2 F7B F7A -102(2) . . . . ?
F8A B2 F7B F7A 59(3) . . . . ?
F8B B2 F7B F7A 3(2) . . . . ?
F6A B2 F7B F7A 158(2) . . . . ?
C3 C2 N9 N10 -2.0(10) . . . . ?
C1 C2 N9 N10 174.6(9) . . . . ?
C3 C2 N9 Fe1 177.2(7) . . . . ?
C1 C2 N9 Fe1 -6.2(16) . . . . ?
N4 Fe1 N9 C2 -45.4(9) . . . . ?
N6 Fe1 N9 C2 42.1(10) . . . . ?
N2 Fe1 N9 C2 4(18) . . . . ?
N7 Fe1 N9 C2 -136.8(10) . . . . ?
N11 Fe1 N9 C2 135.1(10) . . . . ?
N4 Fe1 N9 N10 133.7(5) . . . . ?
N6 Fe1 N9 N10 -138.8(6) . . . . ?
N2 Fe1 N9 N10 -177(100) . . . . ?
N7 Fe1 N9 N10 42.3(5) . . . . ?
N11 Fe1 N9 N10 -45.8(5) . . . . ?
C7 C8 C9 N12 -2.5(11) . . . . ?
C7 C8 C9 C10 176.4(11) . . . . ?
C3 C4 N10 N9 -1.3(10) . . . . ?
C5 C4 N10 N9 177.7(9) . . . . ?
C3 C4 N10 C16 -179.1(8) . . . . ?
C5 C4 N10 C16 -0.1(15) . . . . ?
C2 N9 N10 C4 2.1(9) . . . . ?
Fe1 N9 N10 C4 -177.3(6) . . . . ?
C2 N9 N10 C16 -180.0(7) . . . . ?
Fe1 N9 N10 C16 0.7(9) . . . . ?
C8 C7 N11 N12 -0.8(9) . . . . ?
C6 C7 N11 N12 -179.1(9) . . . . ?
C8 C7 N11 Fe1 179.0(7) . . . . ?
C6 C7 N11 Fe1 0.7(15) . . . . ?
N4 Fe1 N11 C7 -175(100) . . . . ?
N6 Fe1 N11 C7 -41.6(9) . . . . ?
N2 Fe1 N11 C7 45.6(9) . . . . ?
N7 Fe1 N11 C7 136.5(9) . . . . ?
N9 Fe1 N11 C7 -133.7(9) . . . . ?
N4 Fe1 N11 N12 5(20) . . . . ?
N6 Fe1 N11 N12 138.1(6) . . . . ?
N2 Fe1 N11 N12 -134.7(6) . . . . ?
N7 Fe1 N11 N12 -43.8(6) . . . . ?
N9 Fe1 N11 N12 46.1(6) . . . . ?
C8 C9 N12 N11 2.2(10) . . . . ?
C10 C9 N12 N11 -176.9(9) . . . . ?
C8 C9 N12 C16 -177.8(8) . . . . ?
C10 C9 N12 C16 3.1(15) . . . . ?
C7 N11 N12 C9 -0.8(9) . . . . ?
Fe1 N11 N12 C9 179.4(6) . . . . ?
C7 N11 N12 C16 179.2(7) . . . . ?
Fe1 N11 N12 C16 -0.6(9) . . . . ?
N8 N7 C12 C13 1.2(10) . . . . ?
Fe1 N7 C12 C13 -177.2(7) . . . . ?
N8 N7 C12 C11 -177.9(9) . . . . ?
Fe1 N7 C12 C11 3.7(15) . . . . ?
N7 C12 C13 C14 -2.2(11) . . . . ?
C11 C12 C13 C14 176.8(10) . . . . ?
C12 C13 C14 N8 2.2(11) . . . . ?
C12 C13 C14 C15 -178.7(10) . . . . ?
N7 N8 C14 C13 -1.6(10) . . . . ?
C16 N8 C14 C13 -179.0(9) . . . . ?
N7 N8 C14 C15 179.2(8) . . . . ?
C16 N8 C14 C15 1.8(14) . . . . ?
C14 N8 C16 N10 -120.4(9) . . . . ?
N7 N8 C16 N10 62.3(9) . . . . ?
C14 N8 C16 N12 118.7(9) . . . . ?
N7 N8 C16 N12 -58.6(10) . . . . ?
C4 N10 C16 N8 116.5(9) . . . . ?
N9 N10 C16 N8 -61.2(9) . . . . ?
C4 N10 C16 N12 -121.4(9) . . . . ?
N9 N10 C16 N12 61.0(9) . . . . ?
C9 N12 C16 N8 -118.9(9) . . . . ?
N11 N12 C16 N8 61.1(9) . . . . ?
C9 N12 C16 N10 119.3(9) . . . . ?
N11 N12 C16 N10 -60.6(9) . . . . ?
N1 N2 C17 C18 -1.5(12) . . . . ?
Fe1 N2 C17 C18 -172.0(8) . . . . ?
N2 C17 C18 C19 2.7(14) . . . . ?
C17 C18 C19 N1 -2.6(13) . . . . ?
N2 N1 C19 C18 1.9(11) . . . . ?
C26 N1 C19 C18 175.4(10) . . . . ?
N3 N4 C20 C21 0.0(9) . . . . ?
Fe1 N4 C20 C21 174.9(6) . . . . ?
N4 C20 C21 C22 -0.7(10) . . . . ?
N4 N3 C22 C21 -1.1(9) . . . . ?
C26 N3 C22 C21 -173.1(8) . . . . ?
C20 C21 C22 N3 1.1(9) . . . . ?
N5 N6 C23 C24 -3.0(11) . . . . ?
Fe1 N6 C23 C24 179.7(7) . . . . ?
N6 C23 C24 C25 2.6(13) . . . . ?
C23 C24 C25 N5 -1.0(12) . . . . ?
N6 N5 C25 C24 -0.8(12) . . . . ?
C26 N5 C25 C24 -176.3(9) . . . . ?
C22 N3 C26 N1 -129.3(8) . . . . ?
N4 N3 C26 N1 59.2(9) . . . . ?
C22 N3 C26 N5 114.3(9) . . . . ?
N4 N3 C26 N5 -57.2(9) . . . . ?
C22 N3 C26 C27 -7.7(12) . . . . ?
N4 N3 C26 C27 -179.1(7) . . . . ?
C19 N1 C26 N3 130.5(9) . . . . ?
N2 N1 C26 N3 -56.5(10) . . . . ?
C19 N1 C26 N5 -113.1(10) . . . . ?
N2 N1 C26 N5 59.9(9) . . . . ?
C19 N1 C26 C27 7.4(13) . . . . ?
N2 N1 C26 C27 -179.5(7) . . . . ?
C25 N5 C26 N3 -123.9(9) . . . . ?
N6 N5 C26 N3 60.9(9) . . . . ?
C25 N5 C26 N1 118.8(10) . . . . ?
N6 N5 C26 N1 -56.4(9) . . . . ?
C25 N5 C26 C27 -1.2(13) . . . . ?
N6 N5 C26 C27 -176.4(8) . . . . ?
C28 O1 C27 C26 175.8(8) . . . . ?
N3 C26 C27 O1 -61.1(10) . . . . ?
N1 C26 C27 O1 60.1(10) . . . . ?
N5 C26 C27 O1 178.7(7) . . . . ?
C27 O1 C28 C29 168.7(8) . . . . ?
O1 C28 C29 C30 95.9(10) . . . . ?
O1 C28 C29 C31 -86.1(10) . . . . ?
C31 C29 C30 C31 1.8(16) . . . 2 ?
C28 C29 C30 C31 179.8(8) . . . 2 ?
C30 C29 C31 C30 -1.8(16) . . . 2 ?
C28 C29 C31 C30 -179.8(8) . . . 2 ?
F6B B2 F8A F8B 177.0(15) . . . . ?
F5 B2 F8A F8B 78.4(11) . . . . ?
F7A B2 F8A F8B -55.7(14) . . . . ?
F7B B2 F8A F8B -81.2(15) . . . . ?
F6A B2 F8A F8B -172.0(12) . . . . ?
F5 B2 F8A F6B -98.6(12) . . . . ?
F7A B2 F8A F6B 127.3(16) . . . . ?
F7B B2 F8A F6B 101.8(15) . . . . ?
F8B B2 F8A F6B -177.0(15) . . . . ?
F6A B2 F8A F6B 11.1(12) . . . . ?
F6B F8A F8B B2 3.2(16) . . . . ?
F6B B2 F8B F8A -2.8(14) . . . . ?
F5 B2 F8B F8A -118.0(11) . . . . ?
F7A B2 F8B F8A 130.6(13) . . . . ?
F7B B2 F8B F8A 129.3(15) . . . . ?
F6A B2 F8B F8A 18(3) . . . . ?
B2 F6A F6B F8A 18.9(19) . . . . ?
F8B F8A F6B F6A -24(3) . . . . ?
B2 F8A F6B F6A -21(2) . . . . ?
F8B F8A F6B B2 -3.4(17) . . . . ?
F5 B2 F6B F6A -85.7(13) . . . . ?
F7A B2 F6B F6A 68.7(19) . . . . ?
F8A B2 F6B F6A 164.6(17) . . . . ?
F7B B2 F6B F6A 40.3(17) . . . . ?
F8B B2 F6B F6A 167.2(13) . . . . ?
F5 B2 F6B F8A 109.7(11) . . . . ?
F7A B2 F6B F8A -95.9(17) . . . . ?
F7B B2 F6B F8A -124.3(16) . . . . ?
F8B B2 F6B F8A 2.6(13) . . . . ?
F6A B2 F6B F8A -164.6(17) . . . . ?
F6B B2 F7A F7B -66(3) . . . . ?
F5 B2 F7A F7B 88(2) . . . . ?
F8A B2 F7A F7B -136(2) . . . . ?
F8B B2 F7A F7B -177(2) . . . . ?
F6A B2 F7A F7B -22(2) . . . . ?
