#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006071.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_7006071
loop_
_publ_author_name
'Moubaraki, Boujemaa'
'Leita, Ben A.'
'Halder, Gregory J.'
'Batten, Stuart R.'
'Jensen, Paul'
'Smith, Jonathan P.'
'Cashion, John D.'
'Kepert, Cameron J.'
'Létard, Jean-François'
'Murray, Keith S.'
_publ_section_title
;
 Structure, magnetism and photomagnetism of mixed-ligand
 tris(pyrazolyl)methane iron(ii) spin crossover compounds.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4413
_journal_page_last               4426
_journal_paper_doi               10.1039/b708773j
_journal_year                    2007
_chemical_formula_moiety         'C29 H38 Fe N12, 2(B F4), 1.5(C2 H3 N)'
_chemical_formula_sum            'C32 H42.5 B2 F8 Fe N13.5'
_chemical_formula_weight         845.76
_chemical_name_common            (Fe(4-Metpm)(dmtpm))(BF!4$)!2$.3/2(MeCN)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                88.711(7)
_cell_angle_beta                 78.965(7)
_cell_angle_gamma                63.981(7)
_cell_formula_units_Z            2
_cell_length_a                   12.064(5)
_cell_length_b                   12.530(6)
_cell_length_c                   15.084(7)
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.584
_cell_measurement_theta_min      2.353
_cell_volume                     2006.3(16)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXTL (BrukerAXS, 2000)'
_computing_structure_solution    'SHELXTL (BrukerAXS, 2000)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19671
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         187
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0558
_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)+(0.0860P)²+2.1462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                7582
_reflns_number_total             9182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708773j.txt
_cod_data_source_block           2-200K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2006.3(15)
_cod_original_formula_sum        'C32 H42.50 B2 F8 Fe N13.50'
_cod_database_code               7006071
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 0.68819(3) 0.62068(3) 0.73762(2) 0.02847(12) Uani 1 1 d . . .
N1 N 0.62028(19) 0.50054(18) 0.80837(13) 0.0304(4) Uani 1 1 d . . .
N2 N 0.66975(18) 0.45334(17) 0.88285(12) 0.0280(4) Uani 1 1 d . . .
N3 N 0.6695(2) 0.68871(17) 0.87278(13) 0.0323(4) Uani 1 1 d . . .
N4 N 0.72091(19) 0.60424(17) 0.93149(13) 0.0291(4) Uani 1 1 d . . .
N5 N 0.87183(19) 0.49094(18) 0.75426(13) 0.0303(4) Uani 1 1 d . . .
N6 N 0.87783(18) 0.43720(17) 0.83455(12) 0.0281(4) Uani 1 1 d . . .
N7 N 0.7537(2) 0.73689(19) 0.65811(14) 0.0353(4) Uani 1 1 d . . .
N8 N 0.7129(2) 0.76793(19) 0.57906(14) 0.0330(4) Uani 1 1 d . . .
N9 N 0.7107(2) 0.53963(18) 0.60641(13) 0.0337(4) Uani 1 1 d . . .
N10 N 0.6630(2) 0.61224(18) 0.54141(13) 0.0308(4) Uani 1 1 d . . .
N11 N 0.5043(2) 0.7486(2) 0.71103(15) 0.0382(5) Uani 1 1 d . . .
N12 N 0.5040(2) 0.78842(18) 0.62640(14) 0.0330(4) Uani 1 1 d . . .
C1 C 0.4660(3) 0.4843(3) 0.7287(2) 0.0495(7) Uani 1 1 d . . .
H1A H 0.4960 0.5285 0.6838 0.074 Uiso 1 1 calc R . .
H1B H 0.3771 0.5337 0.7556 0.074 Uiso 1 1 calc R . .
H1C H 0.4753 0.4112 0.6992 0.074 Uiso 1 1 calc R . .
C2 C 0.5418(2) 0.4533(2) 0.80127(17) 0.0344(5) Uani 1 1 d . . .
C3 C 0.5420(2) 0.3763(2) 0.87011(18) 0.0365(5) Uani 1 1 d . . .
H3 H 0.4947 0.3318 0.8795 0.044 Uiso 1 1 calc R . .
C4 C 0.6238(2) 0.3777(2) 0.92123(16) 0.0311(5) Uani 1 1 d . . .
C5 C 0.6590(3) 0.3144(3) 1.00379(19) 0.0428(6) Uani 1 1 d . . .
H5A H 0.6444 0.3722 1.0526 0.064 Uiso 1 1 calc R . .
H5B H 0.7482 0.2570 0.9902 0.064 Uiso 1 1 calc R . .
H5C H 0.6075 0.2722 1.0229 0.064 Uiso 1 1 calc R . .
C6 C 0.5757(4) 0.9075(3) 0.8748(2) 0.0546(8) Uani 1 1 d . . .
H6A H 0.5997 0.8941 0.8087 0.082 Uiso 1 1 calc R . .
H6B H 0.6034 0.9641 0.8947 0.082 Uiso 1 1 calc R . .
H6C H 0.4840 0.9399 0.8935 0.082 Uiso 1 1 calc R . .
C7 C 0.6367(3) 0.7924(2) 0.91655(18) 0.0368(5) Uani 1 1 d . . .
C8 C 0.6664(3) 0.7743(2) 1.00329(18) 0.0386(6) Uani 1 1 d . . .
H8 H 0.6513 0.8341 1.0479 0.046 Uiso 1 1 calc R . .
C9 C 0.7212(2) 0.6539(2) 1.01077(16) 0.0322(5) Uani 1 1 d . . .
C10 C 0.7746(3) 0.5820(3) 1.08593(18) 0.0430(6) Uani 1 1 d . . .
H10A H 0.7404 0.5241 1.0993 0.064 Uiso 1 1 calc R . .
H10B H 0.7517 0.6350 1.1401 0.064 Uiso 1 1 calc R . .
H10C H 0.8665 0.5399 1.0677 0.064 Uiso 1 1 calc R . .
C11 C 1.0211(3) 0.4666(3) 0.61039(19) 0.0515(7) Uani 1 1 d . . .
H11A H 0.9450 0.5267 0.5926 0.077 Uiso 1 1 calc R . .
H11B H 1.0581 0.3958 0.5682 0.077 Uiso 1 1 calc R . .
H11C H 1.0821 0.4989 0.6088 0.077 Uiso 1 1 calc R . .
C12 C 0.9877(2) 0.4336(2) 0.70401(17) 0.0353(5) Uani 1 1 d . . .
C13 C 1.0665(2) 0.3443(2) 0.75138(18) 0.0388(6) Uani 1 1 d . . .
H13 H 1.1530 0.2919 0.7302 0.047 Uiso 1 1 calc R . .
C14 C 0.9945(2) 0.3474(2) 0.83424(17) 0.0335(5) Uani 1 1 d . . .
C15 C 1.0260(3) 0.2712(3) 0.9114(2) 0.0487(7) Uani 1 1 d . . .
H15A H 1.0087 0.3213 0.9661 0.073 Uiso 1 1 calc R . .
H15B H 1.1153 0.2143 0.8975 0.073 Uiso 1 1 calc R . .
H15C H 0.9746 0.2277 0.9215 0.073 Uiso 1 1 calc R . .
C16 C 0.7679(2) 0.4785(2) 0.90629(15) 0.0270(4) Uani 1 1 d . . .
H16 H 0.7936 0.4338 0.9604 0.032 Uiso 1 1 calc R . .
C17 C 0.8388(3) 0.7778(2) 0.6568(2) 0.0412(6) Uani 1 1 d . . .
H17 H 0.8840 0.7691 0.7038 0.049 Uiso 1 1 calc R . .
C18 C 0.8536(3) 0.8354(3) 0.5776(2) 0.0457(6) Uani 1 1 d . . .
C19 C 0.7713(3) 0.8272(2) 0.52953(19) 0.0397(6) Uani 1 1 d . . .
H19 H 0.7579 0.8575 0.4722 0.048 Uiso 1 1 calc R . .
C20 C 0.9392(4) 0.8946(4) 0.5512(3) 0.0733(11) Uani 1 1 d . . .
H20A H 0.9888 0.8848 0.5978 0.110 Uiso 1 1 calc R . .
H20B H 0.8884 0.9796 0.5456 0.110 Uiso 1 1 calc R . .
H20C H 0.9959 0.8579 0.4931 0.110 Uiso 1 1 calc R . .
C21 C 0.7372(3) 0.4308(2) 0.57495(17) 0.0366(5) Uani 1 1 d . . .
H21 H 0.7738 0.3608 0.6059 0.044 Uiso 1 1 calc R . .
C22 C 0.7043(3) 0.4326(2) 0.49038(18) 0.0390(6) Uani 1 1 d . . .
C23 C 0.6571(3) 0.5505(2) 0.47126(17) 0.0371(5) Uani 1 1 d . . .
H23 H 0.6261 0.5827 0.4185 0.045 Uiso 1 1 calc R . .
C24 C 0.7153(4) 0.3276(3) 0.4361(2) 0.0598(9) Uani 1 1 d . . .
H24A H 0.7318 0.2599 0.4740 0.090 Uiso 1 1 calc R . .
H24B H 0.7847 0.3061 0.3835 0.090 Uiso 1 1 calc R . .
H24C H 0.6364 0.3486 0.4155 0.090 Uiso 1 1 calc R . .
C25 C 0.3870(3) 0.8134(3) 0.7559(2) 0.0448(6) Uani 1 1 d . . .
H25 H 0.3576 0.8052 0.8176 0.054 Uiso 1 1 calc R . .
C26 C 0.3119(3) 0.8947(2) 0.7023(2) 0.0449(6) Uani 1 1 d . . .
C27 C 0.3902(3) 0.8760(2) 0.6200(2) 0.0395(6) Uani 1 1 d . . .
H27 H 0.3685 0.9173 0.5676 0.047 Uiso 1 1 calc R . .
C28 C 0.1751(3) 0.9826(4) 0.7285(3) 0.0727(11) Uani 1 1 d . . .
H28A H 0.1639 1.0373 0.7785 0.109 Uiso 1 1 calc R . .
H28B H 0.1243 0.9399 0.7476 0.109 Uiso 1 1 calc R . .
H28C H 0.1482 1.0280 0.6764 0.109 Uiso 1 1 calc R . .
C29 C 0.6167(2) 0.7399(2) 0.55675(16) 0.0314(5) Uani 1 1 d . . .
H29 H 0.5949 0.7773 0.4993 0.038 Uiso 1 1 calc R . .
N13 N 0.8643(4) 0.2089(4) 0.7189(4) 0.1026(15) Uani 1 1 d . . .
C30 C 0.8203(4) 0.1489(3) 0.7444(3) 0.0669(10) Uani 1 1 d . . .
C31 C 0.7625(5) 0.0720(4) 0.7772(4) 0.0949(15) Uani 1 1 d . . .
H31A H 0.8282 -0.0076 0.7830 0.142 Uiso 1 1 calc R . .
H31B H 0.7130 0.0669 0.7344 0.142 Uiso 1 1 calc R . .
H31C H 0.7071 0.1047 0.8364 0.142 Uiso 1 1 calc R . .
N14 N 1.2526(11) -0.0106(8) 0.9798(8) 0.110(3) Uani 0.50 1 d P . .
C32 C 1.1594(19) -0.0081(12) 1.0015(12) 0.136(4) Uani 0.50 1 d PU . .
C33 C 1.0271(17) 0.0101(13) 1.0349(11) 0.137(4) Uani 0.50 1 d PU . .
H33A H 1.0275 -0.0573 1.0694 0.205 Uiso 0.50 1 calc PR . .
H33B H 0.9869 0.0156 0.9832 0.205 Uiso 0.50 1 calc PR . .
H33C H 0.9801 0.0838 1.0740 0.205 Uiso 0.50 1 calc PR . .
B1 B 0.5318(4) 0.8550(3) 0.3333(3) 0.0537(9) Uani 1 1 d . . .
F2 F 0.4641(4) 0.8035(3) 0.3875(2) 0.1194(12) Uani 1 1 d . A .
F1A F 0.6400(3) 0.8372(3) 0.36388(19) 0.0761(9) Uani 0.817(3) 1 d P A 1
F3A F 0.5605(5) 0.8094(5) 0.2455(3) 0.1391(18) Uani 0.817(3) 1 d P A 1
F4A F 0.4574(3) 0.9716(3) 0.3324(3) 0.1002(12) Uani 0.817(3) 1 d P A 1
F1B F 0.6303(12) 0.7605(15) 0.3411(9) 0.0761(9) Uani 0.183(3) 1 d P A 2
F3B F 0.509(2) 0.902(2) 0.2671(12) 0.1391(18) Uani 0.183(3) 1 d P A 2
F4B F 0.5042(14) 0.9372(12) 0.4092(13) 0.1002(12) Uani 0.183(3) 1 d P A 2
B2A B 0.9647(9) 0.2450(12) 1.1528(8) 0.076(3) Uani 0.461(5) 1 d PD B 3
F5A F 1.0491(8) 0.1487(8) 1.1070(5) 0.1296(17) Uani 0.461(5) 1 d P B 3
F8A F 0.9409(15) 0.2267(14) 1.2449(13) 0.100(2) Uani 0.461(5) 1 d PD B 3
B2B B 0.9297(9) 0.2972(12) 1.1807(6) 0.076(3) Uani 0.539(5) 1 d PD B 4
F5B F 0.8657(7) 0.3865(7) 1.2484(4) 0.1296(17) Uani 0.539(5) 1 d P B 4
F8B F 0.9824(13) 0.1868(11) 1.2251(11) 0.100(2) Uani 0.539(5) 1 d PD B 4
F6 F 1.0191(3) 0.3257(4) 1.1335(2) 0.1232(12) Uani 1 1 d D . .
F7 F 0.8522(3) 0.2982(3) 1.1264(2) 0.0974(9) Uani 1 1 d D . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N9 92.27(8) . . ?
N5 Fe1 N3 85.08(8) . . ?
N9 Fe1 N3 175.69(7) . . ?
N5 Fe1 N7 95.92(8) . . ?
N9 Fe1 N7 83.52(8) . . ?
N3 Fe1 N7 100.11(8) . . ?
N5 Fe1 N1 85.27(8) . . ?
N9 Fe1 N1 92.57(8) . . ?
N3 Fe1 N1 83.84(8) . . ?
N7 Fe1 N1 175.95(7) . . ?
N5 Fe1 N11 176.15(8) . . ?
N9 Fe1 N11 83.96(8) . . ?
N3 Fe1 N11 98.73(8) . . ?
N7 Fe1 N11 82.90(9) . . ?
N1 Fe1 N11 95.66(9) . . ?
C2 N1 N2 104.96(19) . . ?
C2 N1 Fe1 139.03(16) . . ?
N2 N1 Fe1 116.01(14) . . ?
C4 N2 N1 111.72(19) . . ?
C4 N2 C16 128.30(19) . . ?
N1 N2 C16 119.73(18) . . ?
C7 N3 N4 105.2(2) . . ?
C7 N3 Fe1 138.62(17) . . ?
N4 N3 Fe1 115.43(14) . . ?
C9 N4 N3 111.91(19) . . ?
C9 N4 C16 127.3(2) . . ?
N3 N4 C16 120.79(18) . . ?
C12 N5 N6 104.66(19) . . ?
C12 N5 Fe1 138.29(17) . . ?
N6 N5 Fe1 116.57(14) . . ?
C14 N6 N5 111.96(19) . . ?
C14 N6 C16 128.3(2) . . ?
N5 N6 C16 119.78(18) . . ?
C17 N7 N8 104.9(2) . . ?
C17 N7 Fe1 138.15(18) . . ?
N8 N7 Fe1 116.23(15) . . ?
C19 N8 N7 111.5(2) . . ?
C19 N8 C29 127.4(2) . . ?
N7 N8 C29 121.08(19) . . ?
C21 N9 N10 105.2(2) . . ?
C21 N9 Fe1 134.92(17) . . ?
N10 N9 Fe1 117.99(15) . . ?
C23 N10 N9 111.3(2) . . ?
C23 N10 C29 128.9(2) . . ?
N9 N10 C29 119.60(19) . . ?
C25 N11 N12 103.9(2) . . ?
C25 N11 Fe1 139.36(19) . . ?
N12 N11 Fe1 116.24(16) . . ?
C27 N12 N11 111.6(2) . . ?
C27 N12 C29 127.5(2) . . ?
N11 N12 C29 120.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.5(2) . . ?
N1 C2 C1 122.0(2) . . ?
C3 C2 C1 127.5(2) . . ?
C4 C3 C2 106.7(2) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 C3 106.2(2) . . ?
N2 C4 C5 123.9(2) . . ?
C3 C4 C5 129.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.4(2) . . ?
N3 C7 C6 121.5(2) . . ?
C8 C7 C6 128.1(2) . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
N4 C9 C8 105.9(2) . . ?
N4 C9 C10 123.1(2) . . ?
C8 C9 C10 131.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 110.9(2) . . ?
N5 C12 C11 121.5(2) . . ?
C13 C12 C11 127.6(2) . . ?
C14 C13 C12 106.5(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N6 C14 C13 106.0(2) . . ?
N6 C14 C15 123.2(2) . . ?
C13 C14 C15 130.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 N4 111.40(18) . . ?
N6 C16 N2 111.61(18) . . ?
N4 C16 N2 111.12(18) . . ?
N6 C16 H16 107.5 . . ?
N4 C16 H16 107.5 . . ?
N2 C16 H16 107.5 . . ?
N7 C17 C18 111.7(2) . . ?
N7 C17 H17 124.2 . . ?
C18 C17 H17 124.2 . . ?
C19 C18 C17 104.6(2) . . ?
C19 C18 C20 127.4(3) . . ?
C17 C18 C20 127.9(3) . . ?
N8 C19 C18 107.3(2) . . ?
N8 C19 H19 126.3 . . ?
C18 C19 H19 126.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 111.5(2) . . ?
N9 C21 H21 124.2 . . ?
C22 C21 H21 124.2 . . ?
C23 C22 C21 104.5(2) . . ?
C23 C22 C24 129.0(3) . . ?
C21 C22 C24 126.5(3) . . ?
N10 C23 C22 107.5(2) . . ?
N10 C23 H23 126.3 . . ?
C22 C23 H23 126.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C26 112.4(3) . . ?
N11 C25 H25 123.8 . . ?
C26 C25 H25 123.8 . . ?
C27 C26 C25 104.3(2) . . ?
C27 C26 C28 127.5(3) . . ?
C25 C26 C28 128.1(3) . . ?
N12 C27 C26 107.7(2) . . ?
N12 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 C29 N8 111.1(2) . . ?
N12 C29 N10 110.71(19) . . ?
N8 C29 N10 110.9(2) . . ?
N12 C29 H29 108.0 . . ?
N8 C29 H29 108.0 . . ?
N10 C29 H29 108.0 . . ?
N13 C30 C31 179.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C32 C33 173.3(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F3B B1 F1B 127.0(13) . . ?
F1B B1 F4A 157.8(9) . . ?
F4A B1 F3A 105.8(4) . . ?
F3B B1 F2 127.1(13) . . ?
F1B B1 F2 86.1(7) . . ?
F4A B1 F2 108.8(4) . . ?
F3A B1 F2 109.0(4) . . ?
F4A B1 F1A 110.3(4) . . ?
F3A B1 F1A 111.2(4) . . ?
F2 B1 F1A 111.5(3) . . ?
F3B B1 F4B 112.8(13) . . ?
F1B B1 F4B 107.1(9) . . ?
F2 B1 F4B 88.8(7) . . ?
F5A B2A F7 116.9(9) . . ?
F5A B2A F8A 111.2(11) . . ?
F7 B2A F8A 107.8(10) . . ?
F5A B2A F6 102.5(8) . . ?
F7 B2A F6 104.9(9) . . ?
F8A B2A F6 113.5(13) . . ?
F7 B2B F6 109.5(6) . . ?
F7 B2B F5B 110.3(8) . . ?
F6 B2B F5B 103.9(9) . . ?
F7 B2B F8B 113.5(11) . . ?
F6 B2B F8B 112.7(10) . . ?
F5B B2B F8B 106.4(8) . . ?
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 N5 2.156(2) . ?
Fe1 N9 2.160(2) . ?
Fe1 N3 2.160(2) . ?
Fe1 N7 2.180(2) . ?
Fe1 N1 2.180(2) . ?
Fe1 N11 2.201(2) . ?
N1 C2 1.338(3) . ?
N1 N2 1.373(3) . ?
N2 C4 1.361(3) . ?
N2 C16 1.456(3) . ?
N3 C7 1.330(3) . ?
N3 N4 1.372(3) . ?
N4 C9 1.362(3) . ?
N4 C16 1.452(3) . ?
N5 C12 1.335(3) . ?
N5 N6 1.371(3) . ?
N6 C14 1.362(3) . ?
N6 C16 1.439(3) . ?
N7 C17 1.330(3) . ?
N7 N8 1.361(3) . ?
N8 C19 1.357(3) . ?
N8 C29 1.448(3) . ?
N9 C21 1.332(3) . ?
N9 N10 1.355(3) . ?
N10 C23 1.355(3) . ?
N10 C29 1.452(3) . ?
N11 C25 1.331(4) . ?
N11 N12 1.360(3) . ?
N12 C27 1.351(3) . ?
N12 C29 1.441(3) . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.491(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.410(4) . ?
C8 C9 1.368(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.493(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.399(4) . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.487(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C17 C18 1.405(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 C20 1.509(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.404(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 C24 1.508(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(4) . ?
C26 C28 1.506(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
N13 C30 1.121(5) . ?
C30 C31 1.447(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N14 C32 1.096(18) . ?
C32 C33 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F3B 1.16(2) . ?
B1 F1B 1.281(14) . ?
B1 F4A 1.339(5) . ?
B1 F3A 1.373(5) . ?
B1 F2 1.391(5) . ?
B1 F1A 1.392(5) . ?
B1 F4B 1.447(18) . ?
B2A F5A 1.289(14) . ?
B2A F7 1.358(10) . ?
B2A F8A 1.40(2) . ?
B2A F6 1.426(12) . ?
B2B F7 1.352(8) . ?
B2B F6 1.353(9) . ?
B2B F5B 1.372(13) . ?
B2B F8B 1.45(2) . ?
