#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310168.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_4310168
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                95.260(9)
_cell_angle_beta                 103.596(10)
_cell_angle_gamma                96.039(12)
_cell_formula_units_Z            2
_cell_length_a                   12.9678(12)
_cell_length_b                   22.231(2)
_cell_length_c                   11.3416(7)
_cell_measurement_temperature    110(2)
_cell_volume                     3137.4(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      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26819
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.8258
_exptl_absorpt_correction_T_min  0.6647
_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    1.275
_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         0.379
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         15118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0349
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                8007
_reflns_number_total             15118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051215isi20050721_075310_4.cif
_cod_data_source_block           fd2b
_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_original_cell_volume        3137.4(4)
_cod_database_code               4310168
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 0.33722(2) 0.256537(11) 0.58123(2) 0.02676(6) Uani 1 1 d . . .
N1 N 0.30918(11) 0.33462(6) 0.92016(13) 0.0323(3) Uani 1 1 d . . .
H1N H 0.2794 0.3434 0.9807 0.035 Uiso 1 1 calc R . .
N2 N 0.33024(11) 0.29208(6) 0.74608(13) 0.0284(3) Uani 1 1 d . . .
N3 N 0.48299(10) 0.30009(5) 0.63955(13) 0.0267(3) Uani 1 1 d . . .
N4 N 0.36632(11) 0.23341(6) 0.41524(13) 0.0288(3) Uani 1 1 d . . .
N5 N 0.20213(11) 0.41076(6) 0.46802(13) 0.0326(3) Uani 1 1 d . . .
H5N H 0.1982 0.4485 0.4517 0.036 Uiso 1 1 calc R . .
N6 N 0.27132(10) 0.32865(6) 0.52033(13) 0.0275(3) Uani 1 1 d . . .
N7 N 0.18823(10) 0.21981(6) 0.52964(13) 0.0279(3) Uani 1 1 d . . .
N8 N 0.37881(10) 0.17801(6) 0.64519(13) 0.0277(3) Uani 1 1 d . . .
C1 C 0.15347(14) 0.26226(8) 0.79937(18) 0.0467(5) Uani 1 1 d . . .
H1A H 0.1253 0.2729 0.8704 0.051 Uiso 1 1 calc R . .
H1B H 0.1548 0.2181 0.7879 0.051 Uiso 1 1 calc R . .
H1C H 0.1075 0.2746 0.7264 0.051 Uiso 1 1 calc R . .
C2 C 0.26398(13) 0.29436(7) 0.81978(17) 0.0303(4) Uani 1 1 d . . .
C3 C 0.40699(13) 0.35929(8) 0.91337(17) 0.0325(4) Uani 1 1 d . . .
H3 H 0.4556 0.3892 0.9707 0.036 Uiso 1 1 calc R . .
C4 C 0.42116(13) 0.33180(7) 0.80567(15) 0.0249(4) Uani 1 1 d . . .
C5 C 0.50553(12) 0.33337(7) 0.74291(15) 0.0255(4) Uani 1 1 d . . .
H5 H 0.5731 0.3573 0.7757 0.028 Uiso 1 1 calc R . .
C6 C 0.56874(13) 0.29667(7) 0.57449(16) 0.0314(4) Uani 1 1 d . . .
H6A H 0.6393 0.3057 0.6340 0.034 Uiso 1 1 calc R . .
H6B H 0.5642 0.3276 0.5166 0.034 Uiso 1 1 calc R . .
C7 C 0.55856(12) 0.23361(7) 0.50492(16) 0.0294(4) Uani 1 1 d . . .
H7A H 0.6242 0.2292 0.4765 0.032 Uiso 1 1 calc R . .
H7B H 0.5511 0.2023 0.5601 0.032 Uiso 1 1 calc R . .
C8 C 0.46357(14) 0.22367(7) 0.39743(17) 0.0303(4) Uani 1 1 d . . .
C9 C 0.47945(15) 0.21076(8) 0.28170(17) 0.0348(4) Uani 1 1 d . . .
H9 H 0.5484 0.2041 0.2725 0.038 Uiso 1 1 calc R . .
C10 C 0.39570(15) 0.20757(8) 0.17991(17) 0.0367(4) Uani 1 1 d . . .
H10 H 0.4061 0.1998 0.1000 0.040 Uiso 1 1 calc R . .
C11 C 0.29481(15) 0.21616(8) 0.19788(17) 0.0402(5) Uani 1 1 d . . .
H11 H 0.2343 0.2126 0.1303 0.044 Uiso 1 1 calc R . .
C12 C 0.28507(14) 0.22962(8) 0.31266(16) 0.0321(4) Uani 1 1 d . . .
H12 H 0.2167 0.2370 0.3229 0.035 Uiso 1 1 calc R . .
C13 C 0.40064(12) 0.42385(7) 0.53255(16) 0.0294(4) Uani 1 1 d . . .
H13A H 0.3918 0.4656 0.5147 0.032 Uiso 1 1 calc R . .
H13B H 0.4427 0.4058 0.4805 0.032 Uiso 1 1 calc R . .
H13C H 0.4379 0.4245 0.6186 0.032 Uiso 1 1 calc R . .
C14 C 0.29395(13) 0.38704(7) 0.50807(15) 0.0258(4) Uani 1 1 d . . .
C15 C 0.11615(14) 0.36733(8) 0.45664(17) 0.0379(5) Uani 1 1 d . . .
H15 H 0.0424 0.3716 0.4306 0.042 Uiso 1 1 calc R . .
C16 C 0.15975(13) 0.31664(7) 0.49088(15) 0.0265(4) Uani 1 1 d . . .
C17 C 0.11627(12) 0.25434(7) 0.49206(15) 0.0272(4) Uani 1 1 d . . .
H17 H 0.0418 0.2401 0.4675 0.030 Uiso 1 1 calc R . .
C18 C 0.14910(13) 0.15508(7) 0.52698(16) 0.0329(4) Uani 1 1 d . . .
H18A H 0.0793 0.1443 0.4664 0.036 Uiso 1 1 calc R . .
H18B H 0.1389 0.1471 0.6082 0.036 Uiso 1 1 calc R . .
C19 C 0.23093(12) 0.11656(7) 0.49260(15) 0.0313(4) Uani 1 1 d . . .
H19A H 0.1987 0.0733 0.4734 0.034 Uiso 1 1 calc R . .
H19B H 0.2496 0.1298 0.4184 0.034 Uiso 1 1 calc R . .
C20 C 0.33035(13) 0.12207(7) 0.59325(16) 0.0287(4) Uani 1 1 d . . .
C21 C 0.36572(13) 0.06943(7) 0.63610(17) 0.0316(4) Uani 1 1 d . . .
H21 H 0.3322 0.0306 0.5953 0.035 Uiso 1 1 calc R . .
C22 C 0.44808(13) 0.07384(8) 0.73620(17) 0.0347(4) Uani 1 1 d . . .
H22 H 0.4736 0.0382 0.7661 0.038 Uiso 1 1 calc R . .
C23 C 0.49463(13) 0.13096(8) 0.79428(16) 0.0323(4) Uani 1 1 d . . .
H23 H 0.5510 0.1353 0.8664 0.035 Uiso 1 1 calc R . .
C24 C 0.45831(13) 0.18106(8) 0.74628(16) 0.0306(4) Uani 1 1 d . . .
H24 H 0.4910 0.2202 0.7866 0.034 Uiso 1 1 calc R . .
B1 B 0.17906(15) -0.10966(9) 0.29460(18) 0.0279(4) Uani 1 1 d . . .
C25 C 0.24759(13) -0.09579(7) 0.43759(16) 0.0258(4) Uani 1 1 d . . .
C26 C 0.20004(14) -0.09895(7) 0.53545(16) 0.0321(4) Uani 1 1 d . . .
H26 H 0.1242 -0.1054 0.5191 0.035 Uiso 1 1 calc R . .
C27 C 0.25923(15) -0.09308(7) 0.65562(16) 0.0353(4) Uani 1 1 d . . .
H27 H 0.2240 -0.0954 0.7199 0.039 Uiso 1 1 calc R . .
C28 C 0.37081(15) -0.08372(8) 0.68203(18) 0.0385(5) Uani 1 1 d . . .
H28 H 0.4123 -0.0792 0.7641 0.042 Uiso 1 1 calc R . .
C29 C 0.42000(14) -0.08108(7) 0.58596(16) 0.0330(4) Uani 1 1 d . . .
H29 H 0.4959 -0.0753 0.6021 0.036 Uiso 1 1 calc R . .
C30 C 0.35996(13) -0.08682(7) 0.46904(16) 0.0294(4) Uani 1 1 d . . .
H30 H 0.3958 -0.0846 0.4052 0.032 Uiso 1 1 calc R . .
C31 C 0.23405(12) -0.06653(7) 0.20893(15) 0.0263(4) Uani 1 1 d . . .
C32 C 0.29073(13) -0.00920(7) 0.25279(17) 0.0340(4) Uani 1 1 d . . .
H32 H 0.3029 0.0044 0.3374 0.037 Uiso 1 1 calc R . .
C33 C 0.33022(14) 0.02894(8) 0.18055(19) 0.0392(5) Uani 1 1 d . . .
H33 H 0.3708 0.0670 0.2164 0.043 Uiso 1 1 calc R . .
C34 C 0.31148(14) 0.01244(9) 0.05680(18) 0.0398(5) Uani 1 1 d . . .
H34 H 0.3374 0.0390 0.0061 0.044 Uiso 1 1 calc R . .
C35 C 0.25324(16) -0.04447(9) 0.00759(18) 0.0467(5) Uani 1 1 d . . .
H35 H 0.2399 -0.0572 -0.0775 0.051 Uiso 1 1 calc R . .
C36 C 0.21494(13) -0.08236(8) 0.08249(16) 0.0331(4) Uani 1 1 d . . .
H36 H 0.1742 -0.1205 0.0468 0.036 Uiso 1 1 calc R . .
C37 C 0.05877(13) -0.09146(7) 0.27531(15) 0.0275(4) Uani 1 1 d . . .
C38 C 0.03154(13) -0.04260(7) 0.34282(16) 0.0311(4) Uani 1 1 d . . .
H38 H 0.0859 -0.0207 0.4084 0.034 Uiso 1 1 calc R . .
C39 C -0.06788(15) -0.02390(8) 0.32151(17) 0.0386(5) Uani 1 1 d . . .
H39 H -0.0808 0.0094 0.3724 0.042 Uiso 1 1 calc R . .
C40 C -0.14879(14) -0.05337(9) 0.22632(17) 0.0421(5) Uani 1 1 d . . .
H40 H -0.2180 -0.0408 0.2105 0.046 Uiso 1 1 calc R . .
C41 C -0.12715(14) -0.10197(8) 0.15368(17) 0.0380(4) Uani 1 1 d . . .
H41 H -0.1814 -0.1224 0.0862 0.042 Uiso 1 1 calc R . .
C42 C -0.02731(13) -0.12055(8) 0.17940(17) 0.0351(4) Uani 1 1 d . . .
H42 H -0.0156 -0.1548 0.1300 0.039 Uiso 1 1 calc R . .
C43 C 0.17401(12) -0.18343(7) 0.26053(14) 0.0251(3) Uani 1 1 d . . .
C44 C 0.12023(13) -0.22319(8) 0.32186(16) 0.0331(4) Uani 1 1 d . . .
H44 H 0.0850 -0.2062 0.3790 0.036 Uiso 1 1 calc R . .
C45 C 0.11567(14) -0.28555(8) 0.30366(18) 0.0385(5) Uani 1 1 d . . .
H45 H 0.0773 -0.3104 0.3470 0.042 Uiso 1 1 calc R . .
C46 C 0.16698(14) -0.31199(8) 0.22216(17) 0.0392(5) Uani 1 1 d . . .
H46 H 0.1626 -0.3551 0.2073 0.043 Uiso 1 1 calc R . .
C47 C 0.22478(15) -0.27469(8) 0.16268(17) 0.0380(4) Uani 1 1 d . . .
H47 H 0.2614 -0.2918 0.1071 0.042 Uiso 1 1 calc R . .
C48 C 0.22860(14) -0.21284(8) 0.18481(16) 0.0322(4) Uani 1 1 d . . .
H48 H 0.2715 -0.1882 0.1458 0.035 Uiso 1 1 calc R . .
B2 B 0.29959(15) 0.58669(9) 0.73441(18) 0.0266(4) Uani 1 1 d . . .
C49 C 0.23035(12) 0.54573(7) 0.80972(15) 0.0267(4) Uani 1 1 d . . .
C50 C 0.20066(14) 0.56880(9) 0.91256(17) 0.0392(5) Uani 1 1 d . . .
H50 H 0.2198 0.6110 0.9403 0.043 Uiso 1 1 calc R . .
C51 C 0.14379(15) 0.53314(9) 0.97807(18) 0.0432(5) Uani 1 1 d . . .
H51 H 0.1251 0.5513 1.0479 0.048 Uiso 1 1 calc R . .
C52 C 0.11521(14) 0.47175(9) 0.94096(18) 0.0408(5) Uani 1 1 d . . .
H52 H 0.0759 0.4471 0.9838 0.045 Uiso 1 1 calc R . .
C53 C 0.14499(14) 0.44669(9) 0.84002(18) 0.0411(5) Uani 1 1 d . . .
H53 H 0.1277 0.4042 0.8140 0.045 Uiso 1 1 calc R . .
C54 C 0.19947(14) 0.48302(8) 0.77721(17) 0.0342(4) Uani 1 1 d . . .
H54 H 0.2174 0.4644 0.7072 0.038 Uiso 1 1 calc R . .
C55 C 0.24819(13) 0.56668(7) 0.58841(16) 0.0277(4) Uani 1 1 d . . .
C56 C 0.13703(13) 0.55671(8) 0.54005(17) 0.0325(4) Uani 1 1 d . . .
H56 H 0.0921 0.5597 0.5949 0.036 Uiso 1 1 calc R . .
C57 C 0.09020(14) 0.54290(8) 0.41840(17) 0.0374(4) Uani 1 1 d . . .
H57 H 0.0144 0.5369 0.3906 0.041 Uiso 1 1 calc R . .
C58 C 0.15213(14) 0.53753(8) 0.33524(17) 0.0360(4) Uani 1 1 d . . .
H58 H 0.1195 0.5275 0.2505 0.040 Uiso 1 1 calc R . .
C59 C 0.26390(14) 0.54716(7) 0.37771(16) 0.0316(4) Uani 1 1 d . . .
H59 H 0.3079 0.5444 0.3218 0.035 Uiso 1 1 calc R . .
C60 C 0.30973(13) 0.56079(7) 0.50220(16) 0.0295(4) Uani 1 1 d . . .
H60 H 0.3855 0.5664 0.5302 0.032 Uiso 1 1 calc R . .
C61 C 0.42553(13) 0.57476(8) 0.77348(14) 0.0261(4) Uani 1 1 d . . .
C62 C 0.46192(14) 0.52478(8) 0.82857(16) 0.0330(4) Uani 1 1 d . . .
H62 H 0.4115 0.4952 0.8468 0.036 Uiso 1 1 calc R . .
C63 C 0.56868(13) 0.51693(8) 0.85739(16) 0.0342(4) Uani 1 1 d . . .
H63 H 0.5893 0.4821 0.8950 0.038 Uiso 1 1 calc R . .
C64 C 0.64775(14) 0.55840(8) 0.83314(16) 0.0354(4) Uani 1 1 d . . .
H64 H 0.7211 0.5527 0.8536 0.039 Uiso 1 1 calc R . .
C65 C 0.61329(14) 0.60839(9) 0.77757(16) 0.0373(4) Uani 1 1 d . . .
H65 H 0.6643 0.6377 0.7595 0.041 Uiso 1 1 calc R . .
C66 C 0.50592(14) 0.61641(8) 0.74799(16) 0.0321(4) Uani 1 1 d . . .
H66 H 0.4855 0.6510 0.7093 0.035 Uiso 1 1 calc R . .
C67 C 0.29469(12) 0.65951(7) 0.76561(16) 0.0264(4) Uani 1 1 d . . .
C68 C 0.34771(13) 0.69022(8) 0.87982(16) 0.0316(4) Uani 1 1 d . . .
H68 H 0.3897 0.6686 0.9377 0.035 Uiso 1 1 calc R . .
C69 C 0.34140(14) 0.75199(8) 0.91259(17) 0.0372(4) Uani 1 1 d . . .
H69 H 0.3797 0.7712 0.9913 0.041 Uiso 1 1 calc R . .
C70 C 0.28134(15) 0.78482(8) 0.83357(18) 0.0379(5) Uani 1 1 d . . .
H70 H 0.2751 0.8262 0.8564 0.042 Uiso 1 1 calc R . .
C71 C 0.22982(15) 0.75546(8) 0.71878(18) 0.0383(5) Uani 1 1 d . . .
H71 H 0.1896 0.7778 0.6610 0.042 Uiso 1 1 calc R . .
C72 C 0.23479(13) 0.69448(8) 0.68507(17) 0.0317(4) Uani 1 1 d . . .
H72 H 0.1968 0.6760 0.6057 0.035 Uiso 1 1 calc R . .
N9 N 0.01772(16) 0.15840(9) 0.23793(19) 0.0715(6) Uani 1 1 d . . .
C73 C 0.02787(16) 0.11561(10) 0.1834(2) 0.0450(5) Uani 1 1 d . . .
C74 C 0.04221(16) 0.05947(9) 0.11672(18) 0.0509(5) Uani 1 1 d . . .
H74A H -0.0190 0.0285 0.1112 0.056 Uiso 1 1 calc R . .
H74B H 0.1081 0.0450 0.1596 0.056 Uiso 1 1 calc R . .
H74C H 0.0472 0.0669 0.0343 0.056 Uiso 1 1 calc R . .
N10 N 0.13692(12) 0.32853(7) 1.07115(15) 0.0460(4) Uani 1 1 d . . .
C75 C 0.05904(14) 0.31457(8) 1.09997(18) 0.0374(4) Uani 1 1 d . . .
C76 C -0.03848(14) 0.29672(10) 1.1343(2) 0.0592(7) Uani 1 1 d . . .
H76A H -0.0454 0.3261 1.2009 0.065 Uiso 1 1 calc R . .
H76B H -0.0371 0.2562 1.1615 0.065 Uiso 1 1 calc R . .
H76C H -0.0995 0.2957 1.0638 0.065 Uiso 1 1 calc R . .
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 174.84(6) . . ?
N7 Fe N2 95.82(6) . . ?
N3 Fe N2 80.39(6) . . ?
N7 Fe N6 81.10(6) . . ?
N3 Fe N6 95.09(5) . . ?
N2 Fe N6 86.02(6) . . ?
N7 Fe N8 89.79(6) . . ?
N3 Fe N8 93.79(5) . . ?
N2 Fe N8 91.54(6) . . ?
N6 Fe N8 170.27(6) . . ?
N7 Fe N4 93.64(6) . . ?
N3 Fe N4 89.85(6) . . ?
N2 Fe N4 169.25(6) . . ?
N6 Fe N4 90.41(6) . . ?
N8 Fe N4 93.60(6) . . ?
C3 N1 C2 109.63(15) . . ?
C3 N1 H1N 125.2 . . ?
C2 N1 H1N 125.2 . . ?
C2 N2 C4 105.55(14) . . ?
C2 N2 Fe 141.63(12) . . ?
C4 N2 Fe 112.63(11) . . ?
C5 N3 C6 117.65(14) . . ?
C5 N3 Fe 117.24(11) . . ?
C6 N3 Fe 125.10(11) . . ?
C8 N4 C12 116.20(15) . . ?
C8 N4 Fe 124.64(12) . . ?
C12 N4 Fe 119.10(11) . . ?
C14 N5 C15 109.88(14) . . ?
C14 N5 H5N 125.1 . . ?
C15 N5 H5N 125.1 . . ?
C14 N6 C16 105.86(14) . . ?
C14 N6 Fe 142.92(12) . . ?
C16 N6 Fe 110.76(10) . . ?
C17 N7 C18 115.95(14) . . ?
C17 N7 Fe 118.23(11) . . ?
C18 N7 Fe 125.80(11) . . ?
C24 N8 C20 117.06(15) . . ?
C24 N8 Fe 118.88(12) . . ?
C20 N8 Fe 124.06(12) . . ?
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 109.83(15) . . ?
N2 C2 C1 128.49(17) . . ?
N1 C2 C1 121.58(16) . . ?
N1 C3 C4 105.22(15) . . ?
N1 C3 H3 127.4 . . ?
C4 C3 H3 127.4 . . ?
C3 C4 N2 109.72(15) . . ?
C3 C4 C5 136.22(16) . . ?
N2 C4 C5 114.05(15) . . ?
N3 C5 C4 115.16(15) . . ?
N3 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
N3 C6 C7 110.53(13) . . ?
N3 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.87(13) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 C9 121.99(18) . . ?
N4 C8 C7 118.91(16) . . ?
C9 C8 C7 118.78(16) . . ?
C10 C9 C8 120.31(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 117.91(17) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 118.83(19) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 N4 124.69(18) . . ?
C11 C12 H12 117.7 . . ?
N4 C12 H12 117.7 . . ?
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 109.48(14) . . ?
N6 C14 C13 128.24(15) . . ?
N5 C14 C13 122.28(14) . . ?
C16 C15 N5 104.69(15) . . ?
C16 C15 H15 127.7 . . ?
N5 C15 H15 127.7 . . ?
C15 C16 N6 110.03(15) . . ?
C15 C16 C17 134.01(16) . . ?
N6 C16 C17 115.68(14) . . ?
N7 C17 C16 113.49(14) . . ?
N7 C17 H17 123.3 . . ?
C16 C17 H17 123.3 . . ?
N7 C18 C19 108.90(13) . . ?
N7 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N7 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 111.82(14) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N8 C20 C21 121.98(16) . . ?
N8 C20 C19 118.96(15) . . ?
C21 C20 C19 118.91(15) . . ?
C22 C21 C20 119.59(16) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 118.93(17) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 118.88(17) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N8 C24 C23 123.40(16) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C37 B1 C25 112.48(14) . . ?
C37 B1 C43 109.91(14) . . ?
C25 B1 C43 104.52(13) . . ?
C37 B1 C31 104.03(13) . . ?
C25 B1 C31 110.40(13) . . ?
C43 B1 C31 115.74(14) . . ?
C26 C25 C30 115.39(16) . . ?
C26 C25 B1 122.83(15) . . ?
C30 C25 B1 121.40(15) . . ?
C27 C26 C25 122.49(17) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.85(18) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 118.70(18) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 120.18(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 123.38(17) . . ?
C29 C30 H30 118.3 . . ?
C25 C30 H30 118.3 . . ?
C32 C31 C36 115.04(17) . . ?
C32 C31 B1 122.98(16) . . ?
C36 C31 B1 121.51(15) . . ?
C33 C32 C31 123.57(18) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C32 C33 C34 120.55(18) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.16(18) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.22(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 122.40(18) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C38 C37 C42 113.10(15) . . ?
C38 C37 B1 124.19(15) . . ?
C42 C37 B1 122.45(15) . . ?
C39 C38 C37 124.81(17) . . ?
C39 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C38 C39 C40 119.88(18) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 118.58(17) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 120.07(18) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 123.52(17) . . ?
C41 C42 H42 118.2 . . ?
C37 C42 H42 118.2 . . ?
C48 C43 C44 113.51(15) . . ?
C48 C43 B1 126.89(15) . . ?
C44 C43 B1 119.18(15) . . ?
C45 C44 C43 123.49(17) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C44 C45 C46 119.95(18) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 118.90(17) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C48 C47 C46 119.26(18) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C43 124.70(17) . . ?
C47 C48 H48 117.6 . . ?
C43 C48 H48 117.6 . . ?
C55 B2 C67 108.82(14) . . ?
C55 B2 C49 108.16(13) . . ?
C67 B2 C49 111.33(14) . . ?
C55 B2 C61 111.02(13) . . ?
C67 B2 C61 108.24(13) . . ?
C49 B2 C61 109.28(14) . . ?
C50 C49 C54 113.85(17) . . ?
C50 C49 B2 123.91(16) . . ?
C54 C49 B2 122.20(16) . . ?
C49 C50 C51 123.50(18) . . ?
C49 C50 H50 118.3 . . ?
C51 C50 H50 118.3 . . ?
C52 C51 C50 119.84(19) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 118.51(18) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 120.12(19) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 124.16(18) . . ?
C53 C54 H54 117.9 . . ?
C49 C54 H54 117.9 . . ?
C56 C55 C60 115.26(17) . . ?
C56 C55 B2 121.06(15) . . ?
C60 C55 B2 123.62(15) . . ?
C57 C56 C55 123.35(17) . . ?
C57 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
C56 C57 C58 120.45(17) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 119.01(17) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 119.45(16) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C55 122.46(16) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
C62 C61 C66 115.26(16) . . ?
C62 C61 B2 125.03(15) . . ?
C66 C61 B2 119.69(15) . . ?
C63 C62 C61 122.20(17) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C64 122.33(17) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 116.49(16) . . ?
C65 C64 H64 121.8 . . ?
C63 C64 H64 121.8 . . ?
C66 C65 C64 121.42(18) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C61 122.29(17) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
C68 C67 C72 115.43(16) . . ?
C68 C67 B2 120.49(15) . . ?
C72 C67 B2 124.02(16) . . ?
C67 C68 C69 122.39(17) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C70 C69 C68 121.17(18) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 C71 117.29(17) . . ?
C69 C70 H70 121.4 . . ?
C71 C70 H70 121.4 . . ?
C70 C71 C72 122.28(18) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C67 121.40(17) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
N9 C73 C74 178.0(2) . . ?
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 C76 179.2(2) . . ?
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 . . ?
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 1.9470(13) . ?
Fe N3 1.9641(14) . ?
Fe N2 1.9880(15) . ?
Fe N6 1.9978(14) . ?
Fe N8 2.0275(13) . ?
Fe N4 2.0366(14) . ?
N1 C3 1.350(2) . ?
N1 C2 1.353(2) . ?
N1 H1N 0.8800 . ?
N2 C2 1.334(2) . ?
N2 C4 1.3869(19) . ?
N3 C5 1.2812(19) . ?
N3 C6 1.476(2) . ?
N4 C8 1.359(2) . ?
N4 C12 1.363(2) . ?
N5 C14 1.3505(19) . ?
N5 C15 1.369(2) . ?
N5 H5N 0.8800 . ?
N6 C14 1.3276(19) . ?
N6 C16 1.3969(19) . ?
N7 C17 1.2906(18) . ?
N7 C18 1.4697(18) . ?
N8 C24 1.3406(19) . ?
N8 C20 1.3476(19) . ?
C1 C2 1.488(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.375(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.438(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.521(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.496(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.385(2) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.484(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.361(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.442(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.493(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(2) . ?
C21 C22 1.352(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
B1 C37 1.623(2) . ?
B1 C25 1.639(2) . ?
B1 C43 1.641(2) . ?
B1 C31 1.651(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.404(2) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.373(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.395(2) . ?
C37 C42 1.413(2) . ?
C38 C39 1.370(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.395(2) . ?
C43 C44 1.401(2) . ?
C44 C45 1.376(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B2 C55 1.633(2) . ?
B2 C67 1.636(2) . ?
B2 C49 1.642(2) . ?
B2 C61 1.645(2) . ?
C49 C50 1.384(2) . ?
C49 C54 1.400(2) . ?
C50 C51 1.402(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.402(2) . ?
C55 C60 1.405(2) . ?
C56 C57 1.362(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.395(2) . ?
C61 C66 1.420(2) . ?
C62 C63 1.379(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.392(2) . ?
C67 C72 1.402(2) . ?
C68 C69 1.405(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.362(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N9 C73 1.123(2) . ?
C73 C74 1.451(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N10 C75 1.154(2) . ?
C75 C76 1.436(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N10 0.88 2.32 3.117(2) 150.1 .
