#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310167.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_4310167
loop_
_publ_author_name
'Shinobu Arata'
'Haruna Torigoe'
'Tomotaka Iihoshi'
'Naohide Matsumoto'
'Françoise Dahan'
'Jean-Pierre Tuchagues'
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       +81-96-342-3390
_publ_section_title
;
NH/π Interaction in a Spin-Crossover Complex [FeII(HLMe)2](BPh4)2.2CH3CN
(BPh4-= Tetraphenylborate; HLMe=
2-Methylimidazol-4-yl-methylideneamino-2-ethylpyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9288
_journal_page_last               9292
_journal_paper_doi               10.1021/ic051215i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C76 H74 B2 Fe N10'
_chemical_formula_weight         1204.92
_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                96.821(10)
_cell_angle_beta                 105.182(10)
_cell_angle_gamma                97.599(12)
_cell_formula_units_Z            2
_cell_length_a                   12.9932(13)
_cell_length_b                   22.873(2)
_cell_length_c                   11.5710(7)
_cell_measurement_temperature    260(2)
_cell_volume                     3247.1(5)
_computing_cell_refinement       'CRYSALISRED 170, Oxford-Diffraction, 2002'
_computing_data_collection       'CRYSALIS 170, Oxford-Diffraction, 2002'
_computing_data_reduction        'CRYSALISRED 170, Oxford-Diffraction, 2002'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       'ω,φ 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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27966
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[Platon Program cf Spek, A.L. (1990) Acta Cryst A46, C34]
;
_exptl_crystal_colour            Yellow-Brown
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         15692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                5801
_reflns_number_total             15692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051215isi20050721_075310_3.cif
_cod_data_source_block           fd2a
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_database_code               4310167
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
Fe Fe 0.35851(3) 0.253993(14) 0.57396(3) 0.03316(8) Uani 1 1 d . . .
N1 N 0.40309(19) 0.35848(9) 0.92802(18) 0.0597(6) Uani 1 1 d . . .
H1N H 0.3870 0.3731 0.9917 0.066 Uiso 1 1 calc R . .
N2 N 0.38663(16) 0.30253(8) 0.75783(17) 0.0429(5) Uani 1 1 d . . .
N3 N 0.52381(15) 0.30160(8) 0.61755(17) 0.0406(5) Uani 1 1 d . . .
N4 N 0.37916(15) 0.22457(8) 0.39368(16) 0.0394(5) Uani 1 1 d . . .
N5 N 0.19397(16) 0.40184(8) 0.46561(19) 0.0550(6) Uani 1 1 d . . .
H5N H 0.1856 0.4373 0.4520 0.060 Uiso 1 1 calc R . .
N6 N 0.27274(13) 0.32594(8) 0.51152(16) 0.0335(4) Uani 1 1 d . . .
N7 N 0.19112(14) 0.21515(8) 0.53231(17) 0.0379(5) Uani 1 1 d . . .
N8 N 0.39148(15) 0.17151(8) 0.64391(17) 0.0407(5) Uani 1 1 d . . .
C1 C 0.2368(2) 0.28252(12) 0.8490(2) 0.0850(11) Uani 1 1 d . . .
H1A H 0.2210 0.3001 0.9206 0.094 Uiso 1 1 calc R . .
H1B H 0.2407 0.2411 0.8521 0.094 Uiso 1 1 calc R . .
H1C H 0.1806 0.2860 0.7786 0.094 Uiso 1 1 calc R . .
C2 C 0.3410(3) 0.31378(13) 0.8424(2) 0.0586(8) Uani 1 1 d . . .
C3 C 0.4957(2) 0.37725(11) 0.8985(2) 0.0589(8) Uani 1 1 d . . .
H3 H 0.5532 0.4072 0.9417 0.065 Uiso 1 1 calc R . .
C4 C 0.4841(2) 0.34166(10) 0.7904(2) 0.0440(6) Uani 1 1 d . . .
C5 C 0.55578(19) 0.33818(10) 0.7182(2) 0.0431(6) Uani 1 1 d . . .
H5 H 0.6242 0.3617 0.7426 0.047 Uiso 1 1 calc R . .
C6 C 0.59799(18) 0.29375(10) 0.5432(2) 0.0462(6) Uani 1 1 d . . .
H6A H 0.6721 0.3033 0.5942 0.051 Uiso 1 1 calc R . .
H6B H 0.5889 0.3207 0.4839 0.051 Uiso 1 1 calc R . .
C7 C 0.57537(18) 0.23017(10) 0.4790(2) 0.0486(6) Uani 1 1 d . . .
H7A H 0.6369 0.2222 0.4507 0.053 Uiso 1 1 calc R . .
H7B H 0.5668 0.2034 0.5360 0.053 Uiso 1 1 calc R . .
C8 C 0.47545(19) 0.21765(9) 0.3729(2) 0.0412(6) Uani 1 1 d . . .
C9 C 0.4802(2) 0.20193(11) 0.2561(2) 0.0570(8) Uani 1 1 d . . .
H9 H 0.5466 0.1974 0.2431 0.063 Uiso 1 1 calc R . .
C10 C 0.3922(2) 0.19292(12) 0.1605(2) 0.0712(9) Uani 1 1 d . . .
H10 H 0.3973 0.1823 0.0823 0.078 Uiso 1 1 calc R . .
C11 C 0.2921(2) 0.19972(12) 0.1801(2) 0.0650(8) Uani 1 1 d . . .
H11 H 0.2292 0.1937 0.1161 0.072 Uiso 1 1 calc R . .
C12 C 0.29132(19) 0.21552(10) 0.2973(2) 0.0476(6) Uani 1 1 d . . .
H12 H 0.2255 0.2203 0.3114 0.052 Uiso 1 1 calc R . .
C13 C 0.39495(16) 0.42003(9) 0.51774(19) 0.0446(6) Uani 1 1 d . . .
H13A H 0.3845 0.4595 0.5023 0.049 Uiso 1 1 calc R . .
H13B H 0.4320 0.4031 0.4637 0.049 Uiso 1 1 calc R . .
H13C H 0.4374 0.4222 0.6001 0.049 Uiso 1 1 calc R . .
C14 C 0.28975(17) 0.38245(9) 0.4981(2) 0.0361(5) Uani 1 1 d . . .
C15 C 0.11222(19) 0.35569(11) 0.4579(2) 0.0559(8) Uani 1 1 d . . .
H15 H 0.0383 0.3563 0.4364 0.062 Uiso 1 1 calc R . .
C16 C 0.16161(18) 0.30931(10) 0.4879(2) 0.0405(6) Uani 1 1 d . . .
C17 C 0.12256(18) 0.24897(10) 0.4964(2) 0.0430(6) Uani 1 1 d . . .
H17 H 0.0487 0.2347 0.4762 0.047 Uiso 1 1 calc R . .
C18 C 0.15212(17) 0.15314(9) 0.5376(2) 0.0467(6) Uani 1 1 d . . .
H18A H 0.0794 0.1408 0.4836 0.051 Uiso 1 1 calc R . .
H18B H 0.1496 0.1493 0.6194 0.051 Uiso 1 1 calc R . .
C19 C 0.22604(17) 0.11346(9) 0.5007(2) 0.0461(6) Uani 1 1 d . . .
H19A H 0.2421 0.1246 0.4282 0.051 Uiso 1 1 calc R . .
H19B H 0.1887 0.0724 0.4809 0.051 Uiso 1 1 calc R . .
C20 C 0.33227(18) 0.11752(10) 0.5997(2) 0.0371(5) Uani 1 1 d . . .
C21 C 0.36192(19) 0.06706(10) 0.6424(2) 0.0471(7) Uani 1 1 d . . .
H21 H 0.3212 0.0296 0.6068 0.052 Uiso 1 1 calc R . .
C22 C 0.45167(19) 0.07262(11) 0.7375(2) 0.0536(7) Uani 1 1 d . . .
H22 H 0.4722 0.0388 0.7683 0.059 Uiso 1 1 calc R . .
C23 C 0.51194(19) 0.12779(11) 0.7883(2) 0.0501(7) Uani 1 1 d . . .
H23 H 0.5733 0.1324 0.8540 0.055 Uiso 1 1 calc R . .
C24 C 0.47852(18) 0.17602(11) 0.7388(2) 0.0471(7) Uani 1 1 d . . .
H24 H 0.5185 0.2138 0.7729 0.052 Uiso 1 1 calc R . .
B1 B 0.16374(19) -0.11595(11) 0.2915(2) 0.0313(6) Uani 1 1 d . . .
C25 C 0.23694(17) -0.10037(9) 0.4336(2) 0.0328(5) Uani 1 1 d . . .
C26 C 0.19106(19) -0.10354(10) 0.5303(2) 0.0454(6) Uani 1 1 d . . .
H26 H 0.1161 -0.1110 0.5132 0.050 Uiso 1 1 calc R . .
C27 C 0.2526(2) -0.09602(11) 0.6497(2) 0.0567(7) Uani 1 1 d . . .
H27 H 0.2190 -0.0991 0.7110 0.062 Uiso 1 1 calc R . .
C28 C 0.3639(2) -0.08397(11) 0.6781(2) 0.0597(8) Uani 1 1 d . . .
H28 H 0.4053 -0.0779 0.7587 0.066 Uiso 1 1 calc R . .
C29 C 0.4138(2) -0.08086(10) 0.5871(2) 0.0523(7) Uani 1 1 d . . .
H29 H 0.4889 -0.0737 0.6050 0.058 Uiso 1 1 calc R . .
C30 C 0.34882(18) -0.08874(10) 0.4673(2) 0.0433(6) Uani 1 1 d . . .
H30 H 0.3830 -0.0860 0.4064 0.048 Uiso 1 1 calc R . .
C31 C 0.21964(16) -0.07670(10) 0.2070(2) 0.0331(5) Uani 1 1 d . . .
C32 C 0.27530(18) -0.01908(10) 0.2502(2) 0.0439(6) Uani 1 1 d . . .
H32 H 0.2855 -0.0038 0.3313 0.048 Uiso 1 1 calc R . .
C33 C 0.3168(2) 0.01731(12) 0.1795(2) 0.0554(8) Uani 1 1 d . . .
H33 H 0.3534 0.0559 0.2129 0.061 Uiso 1 1 calc R . .
C34 C 0.3030(2) -0.00432(13) 0.0601(3) 0.0658(9) Uani 1 1 d . . .
H34 H 0.3318 0.0188 0.0115 0.072 Uiso 1 1 calc R . .
C35 C 0.2457(2) -0.06100(13) 0.0133(2) 0.0630(8) Uani 1 1 d . . .
H35 H 0.2348 -0.0757 -0.0683 0.069 Uiso 1 1 calc R . .
C36 C 0.2047(2) -0.09596(11) 0.0836(2) 0.0508(7) Uani 1 1 d . . .
H36 H 0.1656 -0.1338 0.0484 0.056 Uiso 1 1 calc R . .
C37 C 0.04453(17) -0.09548(9) 0.27265(19) 0.0322(5) Uani 1 1 d . . .
C38 C 0.02774(18) -0.04505(10) 0.3399(2) 0.0427(6) Uani 1 1 d . . .
H38 H 0.0850 -0.0245 0.4044 0.047 Uiso 1 1 calc R . .
C39 C -0.0687(2) -0.02351(11) 0.3167(2) 0.0523(7) Uani 1 1 d . . .
H39 H -0.0756 0.0102 0.3658 0.057 Uiso 1 1 calc R . .
C40 C -0.1538(2) -0.05182(12) 0.2217(2) 0.0559(8) Uani 1 1 d . . .
H40 H -0.2187 -0.0372 0.2046 0.061 Uiso 1 1 calc R . .
C41 C -0.14308(19) -0.10200(12) 0.1515(2) 0.0583(8) Uani 1 1 d . . .
H41 H -0.2006 -0.1218 0.0865 0.064 Uiso 1 1 calc R . .
C42 C -0.04640(18) -0.12271(11) 0.1782(2) 0.0486(7) Uani 1 1 d . . .
H42 H -0.0412 -0.1572 0.1302 0.053 Uiso 1 1 calc R . .
C43 C 0.15143(17) -0.18841(10) 0.25771(19) 0.0365(5) Uani 1 1 d . . .
C44 C 0.0819(2) -0.22630(10) 0.2996(2) 0.0581(8) Uani 1 1 d . . .
H44 H 0.0389 -0.2093 0.3423 0.064 Uiso 1 1 calc R . .
C45 C 0.0727(2) -0.28778(11) 0.2818(3) 0.0702(9) Uani 1 1 d . . .
H45 H 0.0257 -0.3106 0.3139 0.077 Uiso 1 1 calc R . .
C46 C 0.1321(2) -0.31524(11) 0.2173(2) 0.0632(8) Uani 1 1 d . . .
H46 H 0.1246 -0.3567 0.2029 0.070 Uiso 1 1 calc R . .
C47 C 0.2030(2) -0.28012(11) 0.1745(2) 0.0563(7) Uani 1 1 d . . .
H47 H 0.2444 -0.2977 0.1304 0.062 Uiso 1 1 calc R . .
C48 C 0.21315(18) -0.21830(10) 0.1966(2) 0.0440(6) Uani 1 1 d . . .
H48 H 0.2640 -0.1956 0.1691 0.048 Uiso 1 1 calc R . .
B2 B 0.3012(2) 0.58862(12) 0.7296(2) 0.0378(6) Uani 1 1 d . . .
C49 C 0.23723(18) 0.54706(10) 0.8018(2) 0.0408(6) Uani 1 1 d . . .
C50 C 0.2000(2) 0.56739(13) 0.8978(2) 0.0701(9) Uani 1 1 d . . .
H50 H 0.2112 0.6084 0.9233 0.077 Uiso 1 1 calc R . .
C51 C 0.1466(3) 0.53038(16) 0.9592(3) 0.0926(12) Uani 1 1 d . . .
H51 H 0.1249 0.5469 1.0244 0.102 Uiso 1 1 calc R . .
C52 C 0.1266(2) 0.47060(17) 0.9241(3) 0.0880(12) Uani 1 1 d . . .
H52 H 0.0885 0.4459 0.9625 0.097 Uiso 1 1 calc R . .
C53 C 0.1632(2) 0.44677(13) 0.8312(3) 0.0729(10) Uani 1 1 d . . .
H53 H 0.1530 0.4056 0.8081 0.080 Uiso 1 1 calc R . .
C54 C 0.21560(19) 0.48482(11) 0.7719(2) 0.0524(7) Uani 1 1 d . . .
H54 H 0.2379 0.4677 0.7076 0.058 Uiso 1 1 calc R . .
C55 C 0.24975(19) 0.56371(10) 0.5833(2) 0.0390(6) Uani 1 1 d . . .
C56 C 0.13813(19) 0.55176(11) 0.5282(2) 0.0529(7) Uani 1 1 d . . .
H56 H 0.0915 0.5557 0.5764 0.058 Uiso 1 1 calc R . .
C57 C 0.0944(2) 0.53413(12) 0.4033(3) 0.0622(8) Uani 1 1 d . . .
H57 H 0.0196 0.5265 0.3704 0.068 Uiso 1 1 calc R . .
C58 C 0.1588(2) 0.52782(11) 0.3287(2) 0.0599(8) Uani 1 1 d . . .
H58 H 0.1288 0.5162 0.2455 0.066 Uiso 1 1 calc R . .
C59 C 0.2685(2) 0.53896(10) 0.3785(2) 0.0472(6) Uani 1 1 d . . .
H59 H 0.3138 0.5349 0.3287 0.052 Uiso 1 1 calc R . .
C60 C 0.31341(18) 0.55653(9) 0.5044(2) 0.0413(6) Uani 1 1 d . . .
H60 H 0.3883 0.5636 0.5362 0.045 Uiso 1 1 calc R . .
C61 C 0.43040(18) 0.58505(9) 0.77073(19) 0.0350(5) Uani 1 1 d . . .
C62 C 0.47453(19) 0.53742(10) 0.8157(2) 0.0482(7) Uani 1 1 d . . .
H62 H 0.4275 0.5057 0.8271 0.053 Uiso 1 1 calc R . .
C63 C 0.5840(2) 0.53386(11) 0.8450(2) 0.0590(8) Uani 1 1 d . . .
H63 H 0.6082 0.5008 0.8756 0.065 Uiso 1 1 calc R . .
C64 C 0.6568(2) 0.57973(11) 0.8285(2) 0.0539(7) Uani 1 1 d . . .
H64 H 0.7302 0.5779 0.8464 0.059 Uiso 1 1 calc R . .
C65 C 0.61761(19) 0.62800(11) 0.7850(2) 0.0510(7) Uani 1 1 d . . .
H65 H 0.6650 0.6596 0.7739 0.056 Uiso 1 1 calc R . .
C66 C 0.50853(18) 0.63001(11) 0.7575(2) 0.0447(6) Uani 1 1 d . . .
H66 H 0.4853 0.6636 0.7282 0.049 Uiso 1 1 calc R . .
C67 C 0.28601(18) 0.65852(10) 0.7563(2) 0.0405(6) Uani 1 1 d . . .
C68 C 0.3327(2) 0.69295(11) 0.8713(2) 0.0519(7) Uani 1 1 d . . .
H68 H 0.3743 0.6752 0.9311 0.057 Uiso 1 1 calc R . .
C69 C 0.3214(2) 0.75095(12) 0.9017(3) 0.0713(9) Uani 1 1 d . . .
H69 H 0.3557 0.7718 0.9794 0.078 Uiso 1 1 calc R . .
C70 C 0.2593(3) 0.77775(13) 0.8168(3) 0.0793(11) Uani 1 1 d . . .
H70 H 0.2486 0.8167 0.8368 0.087 Uiso 1 1 calc R . .
C71 C 0.2125(2) 0.74707(12) 0.7015(3) 0.0674(9) Uani 1 1 d . . .
H71 H 0.1718 0.7658 0.6428 0.074 Uiso 1 1 calc R . .
C72 C 0.22506(19) 0.68878(11) 0.6719(2) 0.0520(7) Uani 1 1 d . . .
H72 H 0.1920 0.6689 0.5932 0.057 Uiso 1 1 calc R . .
N9 N 0.0094(3) 0.15156(16) 0.2470(3) 0.1272(15) Uani 1 1 d . . .
C73 C 0.0223(3) 0.1120(2) 0.1920(4) 0.0865(14) Uani 1 1 d . . .
C74 C 0.0390(2) 0.06121(16) 0.1179(3) 0.1041(13) Uani 1 1 d . . .
H74A H -0.0104 0.0265 0.1201 0.115 Uiso 1 1 calc R . .
H74B H 0.1120 0.0546 0.1480 0.115 Uiso 1 1 calc R . .
H74C H 0.0267 0.0686 0.0358 0.115 Uiso 1 1 calc R . .
C75 C 0.0469(4) 0.3056(2) 1.1071(4) 0.1136(14) Uiso 1 1 d . . .
N10 N -0.0254(6) 0.3308(4) 1.1373(7) 0.176(3) Uiso 0.50 1 d P A 1
C76 C 0.1227(6) 0.2821(3) 1.0764(6) 0.154(4) Uiso 0.50 1 d P A 1
H76A H 0.1296 0.2937 1.0014 0.169 Uiso 0.50 1 calc PR A 1
H76B H 0.1051 0.2393 1.0664 0.169 Uiso 0.50 1 calc PR A 1
H76C H 0.1899 0.2957 1.1385 0.169 Uiso 0.50 1 calc PR A 1
N10' N -0.0336(6) 0.2694(3) 1.1140(6) 0.141(3) Uiso 0.50 1 d P A 2
C76' C 0.1014(8) 0.3614(4) 1.1147(8) 0.236(5) Uiso 0.50 1 d P A 2
H76D H 0.0616 0.3904 1.1408 0.259 Uiso 0.50 1 calc PR A 2
H76E H 0.1097 0.3671 1.0366 0.259 Uiso 0.50 1 calc PR A 2
H76F H 0.1715 0.3663 1.1721 0.259 Uiso 0.50 1 calc PR A 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'
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'
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
N7 Fe N3 174.62(7) . . ?
N7 Fe N8 85.67(7) . . ?
N3 Fe N8 99.12(7) . . ?
N7 Fe N2 101.01(7) . . ?
N3 Fe N2 76.53(7) . . ?
N8 Fe N2 91.60(7) . . ?
N7 Fe N6 76.24(7) . . ?
N3 Fe N6 98.72(7) . . ?
N8 Fe N6 160.91(7) . . ?
N2 Fe N6 86.00(7) . . ?
N7 Fe N4 96.74(7) . . ?
N3 Fe N4 85.33(7) . . ?
N8 Fe N4 95.03(7) . . ?
N2 Fe N4 161.47(7) . . ?
N6 Fe N4 93.13(7) . . ?
C2 N1 C3 109.6(2) . . ?
C2 N1 H1N 125.2 . . ?
C3 N1 H1N 125.2 . . ?
C2 N2 C4 106.5(2) . . ?
C2 N2 Fe 143.3(2) . . ?
C4 N2 Fe 109.42(15) . . ?
C5 N3 C6 119.9(2) . . ?
C5 N3 Fe 115.00(17) . . ?
C6 N3 Fe 125.06(15) . . ?
C12 N4 C8 117.7(2) . . ?
C12 N4 Fe 117.69(15) . . ?
C8 N4 Fe 124.50(16) . . ?
C14 N5 C15 108.87(19) . . ?
C14 N5 H5N 125.6 . . ?
C15 N5 H5N 125.6 . . ?
C14 N6 C16 106.48(18) . . ?
C14 N6 Fe 141.86(15) . . ?
C16 N6 Fe 111.29(14) . . ?
C17 N7 C18 119.07(19) . . ?
C17 N7 Fe 116.49(15) . . ?
C18 N7 Fe 124.39(14) . . ?
C20 N8 C24 117.6(2) . . ?
C20 N8 Fe 125.42(16) . . ?
C24 N8 Fe 116.98(16) . . ?
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 . . ?
N2 C2 N1 110.5(3) . . ?
N2 C2 C1 126.4(3) . . ?
N1 C2 C1 123.2(3) . . ?
N1 C3 C4 103.8(2) . . ?
N1 C3 H3 128.1 . . ?
C4 C3 H3 128.1 . . ?
C3 C4 N2 109.6(2) . . ?
C3 C4 C5 130.3(3) . . ?
N2 C4 C5 120.0(2) . . ?
N3 C5 C4 118.0(2) . . ?
N3 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N3 C6 C7 109.92(18) . . ?
N3 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 112.44(19) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C9 119.8(2) . . ?
N4 C8 C7 118.5(2) . . ?
C9 C8 C7 121.6(2) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
N4 C12 C11 124.5(2) . . ?
N4 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 N5 109.5(2) . . ?
N6 C14 C13 126.4(2) . . ?
N5 C14 C13 124.1(2) . . ?
C16 C15 N5 105.5(2) . . ?
C16 C15 H15 127.3 . . ?
N5 C15 H15 127.3 . . ?
C15 C16 N6 109.7(2) . . ?
C15 C16 C17 133.2(2) . . ?
N6 C16 C17 117.0(2) . . ?
N7 C17 C16 118.7(2) . . ?
N7 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N7 C18 C19 110.13(18) . . ?
N7 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N7 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 112.95(19) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N8 C20 C21 122.3(2) . . ?
N8 C20 C19 117.5(2) . . ?
C21 C20 C19 120.2(2) . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.3 . . ?
N8 C24 C23 123.4(2) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C43 B1 C25 104.35(17) . . ?
C43 B1 C31 115.63(18) . . ?
C25 B1 C31 110.60(18) . . ?
C43 B1 C37 110.96(18) . . ?
C25 B1 C37 112.05(17) . . ?
C31 B1 C37 103.48(17) . . ?
C30 C25 C26 114.7(2) . . ?
C30 C25 B1 122.7(2) . . ?
C26 C25 B1 122.28(19) . . ?
C27 C26 C25 122.7(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.3(2) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C25 C30 C29 124.2(2) . . ?
C25 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
C32 C31 C36 114.9(2) . . ?
C32 C31 B1 121.8(2) . . ?
C36 C31 B1 122.9(2) . . ?
C31 C32 C33 123.8(2) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 122.0(2) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C38 C37 C42 113.2(2) . . ?
C38 C37 B1 123.1(2) . . ?
C42 C37 B1 123.22(19) . . ?
C39 C38 C37 124.0(2) . . ?
C39 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.2(2) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C37 124.3(2) . . ?
C41 C42 H42 117.8 . . ?
C37 C42 H42 117.8 . . ?
C44 C43 C48 113.4(2) . . ?
C44 C43 B1 120.7(2) . . ?
C48 C43 B1 125.6(2) . . ?
C45 C44 C43 124.0(2) . . ?
C45 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 118.2(2) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 123.6(2) . . ?
C47 C48 H48 118.2 . . ?
C43 C48 H48 118.2 . . ?
C49 B2 C61 110.25(19) . . ?
C49 B2 C67 111.17(19) . . ?
C61 B2 C67 108.9(2) . . ?
C49 B2 C55 107.88(19) . . ?
C61 B2 C55 109.89(19) . . ?
C67 B2 C55 108.71(19) . . ?
C50 C49 C54 112.6(2) . . ?
C50 C49 B2 125.6(2) . . ?
C54 C49 B2 121.8(2) . . ?
C49 C50 C51 124.3(3) . . ?
C49 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C54 119.2(3) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C49 124.6(3) . . ?
C53 C54 H54 117.7 . . ?
C49 C54 H54 117.7 . . ?
C60 C55 C56 115.1(2) . . ?
C60 C55 B2 122.9(2) . . ?
C56 C55 B2 121.9(2) . . ?
C57 C56 C55 122.1(2) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C59 118.6(3) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C58 C59 C60 120.4(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 122.4(2) . . ?
C55 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C62 C61 C66 112.7(2) . . ?
C62 C61 B2 125.3(2) . . ?
C66 C61 B2 122.0(2) . . ?
C63 C62 C61 124.6(2) . . ?
C63 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
C64 C63 C62 119.7(2) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 118.1(2) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 124.4(2) . . ?
C65 C66 H66 117.8 . . ?
C61 C66 H66 117.8 . . ?
C72 C67 C68 113.9(2) . . ?
C72 C67 B2 125.1(2) . . ?
C68 C67 B2 120.9(2) . . ?
C69 C68 C67 124.5(3) . . ?
C69 C68 H68 117.8 . . ?
C67 C68 H68 117.8 . . ?
C70 C69 C68 119.1(3) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
C69 C70 C71 119.6(3) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C70 C71 C72 120.7(3) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C67 122.2(3) . . ?
C71 C72 H72 118.9 . . ?
C67 C72 H72 118.9 . . ?
N9 C73 C74 178.6(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N10' C75 N10 66.0(5) . . ?
N10' C75 C76 116.3(7) . . ?
N10 C75 C76 177.7(8) . . ?
N10' C75 C76' 152.6(7) . . ?
N10 C75 C76' 86.5(6) . . ?
C76 C75 C76' 91.1(6) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76' H76D 109.5 . . ?
C75 C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75 C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
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
Fe N7 2.1425(17) . ?
Fe N3 2.1764(19) . ?
Fe N8 2.1892(19) . ?
Fe N2 2.1948(19) . ?
Fe N6 2.1950(17) . ?
Fe N4 2.2100(18) . ?
N1 C2 1.342(3) . ?
N1 C3 1.364(3) . ?
N1 H1N 0.8600 . ?
N2 C2 1.289(3) . ?
N2 C4 1.385(3) . ?
N3 C5 1.285(2) . ?
N3 C6 1.465(3) . ?
N4 C12 1.344(3) . ?
N4 C8 1.360(3) . ?
N5 C14 1.352(2) . ?
N5 C15 1.372(3) . ?
N5 H5N 0.8600 . ?
N6 C14 1.317(2) . ?
N6 C16 1.388(2) . ?
N7 C17 1.276(2) . ?
N7 C18 1.456(2) . ?
N8 C20 1.331(2) . ?
N8 C24 1.337(3) . ?
C1 C2 1.470(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.506(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.502(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.377(3) . ?
C9 C10 1.340(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.463(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.345(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.529(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.370(3) . ?
C21 C22 1.358(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
B1 C43 1.634(3) . ?
B1 C25 1.639(3) . ?
B1 C31 1.643(3) . ?
B1 C37 1.645(3) . ?
C25 C30 1.383(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.387(3) . ?
C37 C42 1.395(3) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.387(3) . ?
C43 C48 1.392(3) . ?
C44 C45 1.381(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.370(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
B2 C49 1.623(3) . ?
B2 C61 1.637(3) . ?
B2 C67 1.640(3) . ?
B2 C55 1.648(3) . ?
C49 C50 1.379(3) . ?
C49 C54 1.397(3) . ?
C50 C51 1.396(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.349(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.393(3) . ?
C55 C56 1.398(3) . ?
C56 C57 1.394(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.359(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.407(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.389(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.389(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.383(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.370(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.377(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.400(3) . ?
C67 C68 1.401(3) . ?
C68 C69 1.369(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.361(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.371(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.379(3) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
N9 C73 1.102(4) . ?
C73 C74 1.435(4) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 N10' 1.272(6) . ?
C75 N10 1.268(7) . ?
C75 C76 1.290(7) . ?
C75 C76' 1.357(8) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?
