#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320775.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_4320775
loop_
_publ_author_name
'P. Manikandan'
'K. Padmakumar'
'K. R. Justin Thomas'
'B. Varghese'
'P. T. Manoharan'
_publ_section_title
;
 Lattice-Dictated Conformers in Bis(pyrazolyl)pyridine-Based Iron(II)
 Complexes: Mössbauer, NMR, and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6930
_journal_page_last               6939
_journal_paper_doi               10.1021/ic010655g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C86 H88 B2 Fe N12'
_chemical_formula_weight         1367.15
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.45(3)
_cell_angle_beta                 91.59(2)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   11.444(3)
_cell_length_b                   16.799(8)
_cell_length_c                   19.801(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3794(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.8095
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13349
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.252
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1448
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13346
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_obs          0.0542
_refine_ls_shift/esd_max         -0.224
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+1.0723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1696
_refine_ls_wR_factor_obs         0.1364
_reflns_number_observed          8032
_reflns_number_total             13346
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010655g_1.cif
_cod_data_source_block           '[FeL2](BPh4)2.2CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0723P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0723P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3794.6(24)
_cod_database_code               4320775
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.14483(4) 0.22855(3) 0.21568(2) 0.0412(2) Uani 1 d . .
B1 B 0.2886(4) 0.6887(2) 0.0852(2) 0.0480(9) Uani 1 d . .
B2 B 0.3778(4) 0.7610(3) 0.5099(2) 0.0544(10) Uani 1 d . .
N1 N 0.1885(2) 0.2332(2) 0.10555(13) 0.0454(7) Uani 1 d . .
N2 N -0.0410(2) 0.1433(2) 0.11602(15) 0.0520(7) Uani 1 d . .
N3 N -0.0064(2) 0.1427(2) 0.18312(14) 0.0504(7) Uani 1 d . .
N4 N 0.3871(2) 0.3171(2) 0.18589(14) 0.0468(7) Uani 1 d . .
N5 N 0.3000(2) 0.3160(2) 0.23255(14) 0.0460(7) Uani 1 d . .
N6 N 0.1096(2) 0.2252(2) 0.32644(13) 0.0444(6) Uani 1 d . .
N7 N 0.2800(2) 0.1108(2) 0.30081(13) 0.0448(6) Uani 1 d . .
N8 N 0.0348(2) 0.3304(2) 0.21326(14) 0.0481(7) Uani 1 d . .
N9 N -0.0592(2) 0.3322(2) 0.25521(14) 0.0481(7) Uani 1 d . .
N10 N 0.2479(2) 0.1246(2) 0.23468(13) 0.0462(7) Uani 1 d . .
N11A N 0.7010(21) 0.8768(7) 0.2018(15) 0.178(10) Uani 0.60(4) d P .
N11B N 0.6300(58) 0.9246(48) 0.1748(17) 0.302(38) Uani 0.41(5) d P .
N12A N -0.0636(54) 0.6398(22) 0.3877(24) 0.349(24) Uani 0.47(4) d P .
N12B N -0.1357(26) 0.6298(11) 0.3340(18) 0.192(15) Uani 0.54(4) d P .
C1 C 0.1050(3) 0.2258(2) 0.0559(2) 0.0481(8) Uani 1 d . .
C2 C 0.1310(4) 0.2257(3) -0.0118(2) 0.0676(11) Uani 1 d . .
H2 H 0.0714(4) 0.2204(3) -0.0447(2) 0.081 Uiso 1 calc R .
C3 C 0.2473(4) 0.2335(3) -0.0299(2) 0.0761(13) Uani 1 d . .
H3 H 0.2669(4) 0.2324(3) -0.0751(2) 0.091 Uiso 1 calc R .
C4 C 0.3327(4) 0.2428(2) 0.0196(2) 0.0630(10) Uani 1 d . .
H4 H 0.4112(4) 0.2495(2) 0.0083(2) 0.076 Uiso 1 calc R .
C5 C 0.3019(3) 0.2422(2) 0.0861(2) 0.0449(8) Uani 1 d . .
C6 C -0.0198(3) 0.2146(2) 0.0770(2) 0.0529(9) Uani 1 d . .
H6A H -0.0383(3) 0.2605(2) 0.1036(2) 0.064 Uiso 1 calc R .
H6B H -0.0711(3) 0.2116(2) 0.0371(2) 0.064 Uiso 1 calc R .
C7 C -0.0988(3) 0.0736(2) 0.0966(2) 0.0606(10) Uani 1 d . .
C8 C -0.1030(3) 0.0277(2) 0.1522(2) 0.0662(11) Uani 1 d . .
H8 H -0.1378(3) -0.0240(2) 0.1546(2) 0.079 Uiso 1 calc R .
C9 C -0.0461(3) 0.0710(2) 0.2056(2) 0.0573(9) Uani 1 d . .
C11 C -0.1403(4) 0.0567(3) 0.0251(2) 0.0759(12) Uani 1 d . .
H11A H -0.1233(4) 0.1033(3) -0.0018(2) 0.114 Uiso 1 calc R .
H11B H -0.2233(4) 0.0431(3) 0.0239(2) 0.114 Uiso 1 calc R .
H11C H -0.1008(4) 0.0130(3) 0.0073(2) 0.114 Uiso 1 calc R .
C10 C -0.0301(4) 0.0466(3) 0.2767(2) 0.0719(12) Uani 1 d . .
H10A H 0.0127(4) 0.0890(3) 0.3017(2) 0.108 Uiso 1 calc R .
H10B H 0.0127(4) -0.0004(3) 0.2784(2) 0.108 Uiso 1 calc R .
H10C H -0.1054(4) 0.0354(3) 0.2962(2) 0.108 Uiso 1 calc R .
C12 C 0.3949(3) 0.2495(2) 0.1410(2) 0.0478(8) Uani 1 d . .
H12A H 0.3899(3) 0.2011(2) 0.1674(2) 0.057 Uiso 1 calc R .
H12B H 0.4711(3) 0.2538(2) 0.1205(2) 0.057 Uiso 1 calc R .
C13 C 0.4603(3) 0.3836(2) 0.1918(2) 0.0564(9) Uani 1 d . .
C14 C 0.4212(3) 0.4264(2) 0.2436(2) 0.0662(11) Uani 1 d . .
H14 H 0.4546(3) 0.4751(2) 0.2601(2) 0.079 Uiso 1 calc R .
C15 C 0.3224(3) 0.3843(2) 0.2675(2) 0.0537(9) Uani 1 d . .
C16 C 0.2486(4) 0.4095(2) 0.3238(2) 0.0712(11) Uani 1 d . .
H16A H 0.1854(4) 0.3696(2) 0.3301(2) 0.107 Uiso 1 calc R .
H16B H 0.2172(4) 0.4594(2) 0.3129(2) 0.107 Uiso 1 calc R .
H16C H 0.2957(4) 0.4157(2) 0.3647(2) 0.107 Uiso 1 calc R .
C17 C 0.5613(4) 0.4000(3) 0.1457(2) 0.0814(13) Uani 1 d . .
H17A H 0.5636(4) 0.3566(3) 0.1141(2) 0.122 Uiso 1 calc R .
H17B H 0.6332(4) 0.4054(3) 0.1720(2) 0.122 Uiso 1 calc R .
H17C H 0.5514(4) 0.4485(3) 0.1216(2) 0.122 Uiso 1 calc R .
C18 C 0.0133(3) 0.2565(2) 0.3499(2) 0.0505(9) Uani 1 d . .
C19 C 0.0036(4) 0.2797(3) 0.4159(2) 0.0743(12) Uani 1 d . .
H19 H -0.0644(4) 0.3008(3) 0.4303(2) 0.089 Uiso 1 calc R .
C20 C 0.0963(4) 0.2712(3) 0.4607(2) 0.0865(15) Uani 1 d . .
H20 H 0.0936(4) 0.2890(3) 0.5052(2) 0.104 Uiso 1 calc R .
C21 C 0.1929(4) 0.2360(3) 0.4382(2) 0.0691(11) Uani 1 d . .
H21 H 0.2546(4) 0.2271(3) 0.4680(2) 0.083 Uiso 1 calc R .
C22 C 0.1978(3) 0.2138(2) 0.3714(2) 0.0456(8) Uani 1 d . .
C23 C -0.0861(3) 0.2653(2) 0.2995(2) 0.0528(9) Uani 1 d . .
H23A H -0.0998(3) 0.2167(2) 0.2728(2) 0.063 Uiso 1 calc R .
H23B H -0.1572(3) 0.2737(2) 0.3234(2) 0.063 Uiso 1 calc R .
C24 C -0.1067(3) 0.4028(2) 0.2533(2) 0.0551(9) Uani 1 d . .
C25 C -0.0435(3) 0.4476(2) 0.2074(2) 0.0611(10) Uani 1 d . .
H25 H -0.0569(3) 0.4992(2) 0.1942(2) 0.073 Uiso 1 calc R .
C26 C 0.0431(3) 0.4028(2) 0.1843(2) 0.0523(9) Uani 1 d . .
C27 C 0.1347(4) 0.4252(3) 0.1341(2) 0.0732(12) Uani 1 d . .
H27A H 0.1829(4) 0.3815(3) 0.1280(2) 0.110 Uiso 1 calc R .
H27B H 0.1824(4) 0.4712(3) 0.1504(2) 0.110 Uiso 1 calc R .
H27C H 0.0976(4) 0.4374(3) 0.0918(2) 0.110 Uiso 1 calc R .
C28 C -0.2089(4) 0.4213(3) 0.2944(2) 0.0799(13) Uani 1 d . .
H28A H -0.2320(4) 0.3761(3) 0.3216(2) 0.120 Uiso 1 calc R .
H28B H -0.2731(4) 0.4332(3) 0.2648(2) 0.120 Uiso 1 calc R .
H28C H -0.1873(4) 0.4666(3) 0.3232(2) 0.120 Uiso 1 calc R .
C29 C 0.3044(3) 0.1786(2) 0.3464(2) 0.0471(8) Uani 1 d . .
H29A H 0.3517(3) 0.2197(2) 0.3233(2) 0.056 Uiso 1 calc R .
H29B H 0.3504(3) 0.1619(2) 0.3849(2) 0.056 Uiso 1 calc R .
C30 C 0.2977(3) 0.0339(2) 0.3118(2) 0.0528(9) Uani 1 d . .
C31 C 0.2768(3) -0.0041(2) 0.2508(2) 0.0600(10) Uani 1 d . .
H31 H 0.2816(3) -0.0583(2) 0.2422(2) 0.072 Uiso 1 calc R .
C32 C 0.2474(3) 0.0523(2) 0.2045(2) 0.0487(8) Uani 1 d . .
C33 C 0.2212(4) 0.0405(2) 0.1305(2) 0.0638(10) Uani 1 d . .
H33A H 0.2036(4) 0.0904(2) 0.1109(2) 0.096 Uiso 1 calc R .
H33B H 0.1551(4) 0.0023(2) 0.1240(2) 0.096 Uiso 1 calc R .
H33C H 0.2881(4) 0.0212(2) 0.1093(2) 0.096 Uiso 1 calc R .
C34 C 0.3322(4) 0.0034(2) 0.3797(2) 0.0750(12) Uani 1 d . .
H34A H 0.3396(4) 0.0468(2) 0.4118(2) 0.112 Uiso 1 calc R .
H34B H 0.4058(4) -0.0201(2) 0.3769(2) 0.112 Uiso 1 calc R .
H34C H 0.2733(4) -0.0361(2) 0.3940(2) 0.112 Uiso 1 calc R .
C35 C 0.2640(3) 0.6047(2) 0.0420(2) 0.0446(8) Uani 1 d . .
C36 C 0.3441(3) 0.5457(2) 0.0406(2) 0.0526(9) Uani 1 d . .
H36 H 0.4120(3) 0.5531(2) 0.0675(2) 0.063 Uiso 1 calc R .
C37 C 0.3276(4) 0.4775(2) 0.0015(2) 0.0635(10) Uani 1 d . .
H37 H 0.3850(4) 0.4411(2) 0.0014(2) 0.076 Uiso 1 calc R .
C38 C 0.2258(4) 0.4628(2) -0.0377(2) 0.0631(10) Uani 1 d . .
H38 H 0.2132(4) 0.4162(2) -0.0634(2) 0.076 Uiso 1 calc R .
C39 C 0.1450(4) 0.5179(2) -0.0377(2) 0.0630(10) Uani 1 d . .
H39 H 0.0768(4) 0.5092(2) -0.0642(2) 0.076 Uiso 1 calc R .
C40 C 0.1628(3) 0.5873(2) 0.0014(2) 0.0546(9) Uani 1 d . .
H40 H 0.1052(3) 0.6235(2) 0.0005(2) 0.066 Uiso 1 calc R .
C41 C 0.3418(3) 0.7579(2) 0.0336(2) 0.0527(9) Uani 1 d . .
C42 C 0.3149(3) 0.7579(2) -0.0351(2) 0.0571(9) Uani 1 d . .
H42 H 0.2697(3) 0.7145(2) -0.0537(2) 0.069 Uiso 1 calc R .
C43 C 0.3521(4) 0.8194(3) -0.0775(2) 0.0728(12) Uani 1 d . .
H43 H 0.3296(4) 0.8169(3) -0.1230(2) 0.087 Uiso 1 calc R .
C44 C 0.4210(4) 0.8835(3) -0.0535(3) 0.0841(14) Uani 1 d . .
H44 H 0.4475(4) 0.9241(3) -0.0822(3) 0.101 Uiso 1 calc R .
C45 C 0.4505(4) 0.8867(3) 0.0144(3) 0.0874(15) Uani 1 d . .
H45 H 0.4966(4) 0.9303(3) 0.0320(3) 0.105 Uiso 1 calc R .
C46 C 0.4118(4) 0.8247(2) 0.0571(2) 0.0673(11) Uani 1 d . .
H46 H 0.4334(4) 0.8281(2) 0.1027(2) 0.081 Uiso 1 calc R .
C47 C 0.1676(3) 0.7177(2) 0.1169(2) 0.0466(8) Uani 1 d . .
C48 C 0.1529(3) 0.7979(2) 0.1321(2) 0.0543(9) Uani 1 d . .
H48 H 0.2105(3) 0.8365(2) 0.1195(2) 0.065 Uiso 1 calc R .
C49 C 0.0564(4) 0.8221(3) 0.1650(2) 0.0641(10) Uani 1 d . .
H49 H 0.0515(4) 0.8760(3) 0.1744(2) 0.077 Uiso 1 calc R .
C50 C -0.0322(3) 0.7681(3) 0.1840(2) 0.0650(11) Uani 1 d . .
H50 H -0.0968(3) 0.7847(3) 0.2062(2) 0.078 Uiso 1 calc R .
C51 C -0.0228(3) 0.6891(3) 0.1694(2) 0.0644(10) Uani 1 d . .
H51 H -0.0819(3) 0.6513(3) 0.1815(2) 0.077 Uiso 1 calc R .
C52 C 0.0741(3) 0.6653(2) 0.1366(2) 0.0610(10) Uani 1 d . .
H52 H 0.0774(3) 0.6112(2) 0.1272(2) 0.073 Uiso 1 calc R .
C53 C 0.3819(3) 0.6736(2) 0.1475(2) 0.0527(9) Uani 1 d . .
C54 C 0.3476(4) 0.6561(2) 0.2133(2) 0.0608(10) Uani 1 d . .
H54 H 0.2686(4) 0.6564(2) 0.2230(2) 0.073 Uiso 1 calc R .
C55 C 0.4258(5) 0.6383(3) 0.2651(2) 0.0768(12) Uani 1 d . .
H55 H 0.3985(5) 0.6272(3) 0.3081(2) 0.092 Uiso 1 calc R .
C56 C 0.5432(5) 0.6372(3) 0.2528(3) 0.0803(14) Uani 1 d . .
H56 H 0.5959(5) 0.6253(3) 0.2872(3) 0.096 Uiso 1 calc R .
C57 C 0.5814(4) 0.6537(3) 0.1892(3) 0.0776(13) Uani 1 d . .
H57 H 0.6606(4) 0.6526(3) 0.1801(3) 0.093 Uiso 1 calc R .
C58 C 0.5022(3) 0.6723(2) 0.1379(2) 0.0663(11) Uani 1 d . .
H58 H 0.5308(3) 0.6843(2) 0.0953(2) 0.080 Uiso 1 calc R .
C59 C 0.2756(3) 0.7919(2) 0.4566(2) 0.0564(9) Uani 1 d . .
C60 C 0.1744(4) 0.8243(3) 0.4752(2) 0.0818(13) Uani 1 d . .
H60 H 0.1633(4) 0.8342(3) 0.5208(2) 0.098 Uiso 1 calc R .
C61 C 0.0871(4) 0.8432(4) 0.4281(3) 0.097(2) Uani 1 d . .
H61 H 0.0195(4) 0.8646(4) 0.4428(3) 0.117 Uiso 1 calc R .
C62 C 0.1010(4) 0.8305(3) 0.3614(3) 0.091(2) Uani 1 d . .
H62 H 0.0434(4) 0.8435(3) 0.3302(3) 0.109 Uiso 1 calc R .
C63 C 0.1989(4) 0.7986(3) 0.3402(2) 0.0771(13) Uani 1 d . .
H63 H 0.2088(4) 0.7895(3) 0.2944(2) 0.093 Uiso 1 calc R .
C64 C 0.2848(4) 0.7796(2) 0.3873(2) 0.0628(10) Uani 1 d . .
H64 H 0.3515(4) 0.7576(2) 0.3718(2) 0.075 Uiso 1 calc R .
C65 C 0.5046(3) 0.7845(2) 0.4747(2) 0.0538(9) Uani 1 d . .
C66 C 0.5564(4) 0.8623(2) 0.4764(2) 0.0635(10) Uani 1 d . .
H66 H 0.5209(4) 0.9010(2) 0.5007(2) 0.076 Uiso 1 calc R .
C67 C 0.6595(4) 0.8845(3) 0.4429(2) 0.0762(12) Uani 1 d . .
H67 H 0.6907(4) 0.9373(3) 0.4452(2) 0.091 Uiso 1 calc R .
C68 C 0.7150(4) 0.8297(3) 0.4070(2) 0.0783(13) Uani 1 d . .
H68 H 0.7845(4) 0.8443(3) 0.3856(2) 0.094 Uiso 1 calc R .
C69 C 0.6664(4) 0.7528(3) 0.4030(2) 0.0750(12) Uani 1 d . .
H69 H 0.7022(4) 0.7152(3) 0.3777(2) 0.090 Uiso 1 calc R .
C70 C 0.5640(3) 0.7305(3) 0.4365(2) 0.0642(10) Uani 1 d . .
H70 H 0.5338(3) 0.6776(3) 0.4335(2) 0.077 Uiso 1 calc R .
C71 C 0.3748(3) 0.8047(2) 0.5856(2) 0.0542(9) Uani 1 d . .
C72 C 0.3546(4) 0.8847(3) 0.5933(2) 0.0741(12) Uani 1 d . .
H72 H 0.3396(4) 0.9141(3) 0.5549(2) 0.089 Uiso 1 calc R .
C73 C 0.3557(5) 0.9228(3) 0.6560(2) 0.0884(14) Uani 1 d . .
H73 H 0.3434(5) 0.9769(3) 0.6587(2) 0.106 Uiso 1 calc R .
C74 C 0.3746(4) 0.8810(3) 0.7138(2) 0.0851(14) Uani 1 d . .
H74 H 0.3740(4) 0.9059(3) 0.7558(2) 0.102 Uiso 1 calc R .
C75 C 0.3945(3) 0.8020(3) 0.7087(2) 0.0685(11) Uani 1 d . .
H75 H 0.4082(3) 0.7728(3) 0.7474(2) 0.082 Uiso 1 calc R .
C76 C 0.3942(3) 0.7655(2) 0.6459(2) 0.0563(9) Uani 1 d . .
H76 H 0.4078(3) 0.7117(2) 0.6439(2) 0.068 Uiso 1 calc R .
C77 C 0.3538(4) 0.6645(2) 0.5190(2) 0.0605(10) Uani 1 d . .
C78 C 0.2482(4) 0.6222(2) 0.5012(2) 0.0707(11) Uani 1 d . .
H78 H 0.1889(4) 0.6494(2) 0.4808(2) 0.085 Uiso 1 calc R .
C79 C 0.2279(6) 0.5409(3) 0.5127(3) 0.098(2) Uani 1 d . .
H79 H 0.1557(6) 0.5150(3) 0.5004(3) 0.117 Uiso 1 calc R .
C80 C 0.3130(7) 0.4988(3) 0.5420(3) 0.105(2) Uani 1 d . .
H80 H 0.2991(7) 0.4443(3) 0.5494(3) 0.127 Uiso 1 calc R .
C81 C 0.4191(6) 0.5373(3) 0.5603(3) 0.099(2) Uani 1 d . .
H81 H 0.4777(6) 0.5092(3) 0.5802(3) 0.119 Uiso 1 calc R .
C82 C 0.4382(4) 0.6174(3) 0.5489(2) 0.0787(13) Uani 1 d . .
H82 H 0.5109(4) 0.6423(3) 0.5615(2) 0.094 Uiso 1 calc R .
C83 C 0.5127(6) 0.8524(5) 0.2645(4) 0.099(2) Uani 1 d . .
C84A C 0.5682(41) 0.8806(21) 0.2263(25) 0.219(20) Uani 0.48(5) d P .
C84B C 0.6219(16) 0.8688(7) 0.2275(11) 0.088(7) Uani 0.53(5) d P .
C85 C 0.0802(10) 0.5987(6) 0.3364(5) 0.170(3) Uani 1 d . .
C86A C 0.0200(35) 0.5724(76) 0.3763(33) 0.323(57) Uani 0.27(4) d P .
C86B C -0.0404(21) 0.6160(6) 0.3433(10) 0.140(9) Uani 0.74(4) d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N8 Fe1 N10 171.12(10) . . ?
N8 Fe1 N5 87.85(11) . . ?
N10 Fe1 N5 93.16(10) . . ?
N8 Fe1 N6 85.34(10) . . ?
N10 Fe1 N6 85.81(10) . . ?
N5 Fe1 N6 91.63(10) . . ?
N8 Fe1 N3 92.21(11) . . ?
N10 Fe1 N3 88.03(11) . . ?
N5 Fe1 N3 171.91(10) . . ?
N6 Fe1 N3 96.43(10) . . ?
N8 Fe1 N1 95.72(10) . . ?
N10 Fe1 N1 93.15(10) . . ?
N5 Fe1 N1 86.15(10) . . ?
N6 Fe1 N1 177.50(10) . . ?
N3 Fe1 N1 85.79(10) . . ?
C47 B1 C53 108.8(3) . . ?
C47 B1 C35 111.5(3) . . ?
C53 B1 C35 108.2(3) . . ?
C47 B1 C41 108.8(3) . . ?
C53 B1 C41 111.5(3) . . ?
C35 B1 C41 108.2(3) . . ?
C77 B2 C65 111.8(3) . . ?
C77 B2 C71 108.6(3) . . ?
C65 B2 C71 110.1(3) . . ?
C77 B2 C59 108.3(3) . . ?
C65 B2 C59 105.9(3) . . ?
C71 B2 C59 112.2(3) . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Fe1 122.2(2) . . ?
C5 N1 Fe1 120.9(2) . . ?
C7 N2 N3 111.7(3) . . ?
C7 N2 C6 128.2(3) . . ?
N3 N2 C6 120.0(3) . . ?
C9 N3 N2 105.2(3) . . ?
C9 N3 Fe1 132.9(2) . . ?
N2 N3 Fe1 116.9(2) . . ?
C13 N4 N5 111.8(3) . . ?
C13 N4 C12 128.2(3) . . ?
N5 N4 C12 119.9(3) . . ?
C15 N5 N4 104.3(3) . . ?
C15 N5 Fe1 135.7(2) . . ?
N4 N5 Fe1 117.5(2) . . ?
C18 N6 C22 117.5(3) . . ?
C18 N6 Fe1 120.0(2) . . ?
C22 N6 Fe1 119.8(2) . . ?
C30 N7 N10 112.4(3) . . ?
C30 N7 C29 128.3(3) . . ?
N10 N7 C29 118.8(3) . . ?
C26 N8 N9 104.7(3) . . ?
C26 N8 Fe1 134.6(2) . . ?
N9 N8 Fe1 120.1(2) . . ?
C24 N9 N8 111.9(3) . . ?
C24 N9 C23 128.5(3) . . ?
N8 N9 C23 119.3(3) . . ?
C32 N10 N7 104.1(3) . . ?
C32 N10 Fe1 132.4(2) . . ?
N7 N10 Fe1 116.8(2) . . ?
C84B N11A N11B 73.0(27) . . ?
C84B N11A C84A 15.2(25) . . ?
N11B N11A C84A 57.9(21) . . ?
N11A N11B C84A 72.4(42) . . ?
N11A N11B C84B 45.5(28) . . ?
C84A N11B C84B 26.8(16) . . ?
C86B N12A N12B 56.4(27) . . ?
C86B N12A C86A 51.8(39) . . ?
N12B N12A C86A 101.2(31) . . ?
C86B N12B N12A 47.6(24) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 C6 117.2(3) . . ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C3 119.0(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C12 117.1(3) . . ?
C4 C5 C12 120.1(3) . . ?
N2 C6 C1 111.8(3) . . ?
N2 C7 C8 105.8(3) . . ?
N2 C7 C11 122.6(4) . . ?
C8 C7 C11 131.6(4) . . ?
C7 C8 C9 108.4(4) . . ?
N3 C9 C8 109.0(3) . . ?
N3 C9 C10 122.6(3) . . ?
C8 C9 C10 128.4(4) . . ?
N4 C12 C5 114.2(3) . . ?
N4 C13 C14 106.2(3) . . ?
N4 C13 C17 122.3(4) . . ?
C14 C13 C17 131.6(4) . . ?
C13 C14 C15 107.4(3) . . ?
N5 C15 C14 110.3(3) . . ?
N5 C15 C16 123.3(3) . . ?
C14 C15 C16 126.3(3) . . ?
N6 C18 C19 122.9(3) . . ?
N6 C18 C23 116.7(3) . . ?
C19 C18 C23 120.4(3) . . ?
C18 C19 C20 119.0(4) . . ?
C21 C20 C19 118.6(4) . . ?
C22 C21 C20 119.8(4) . . ?
N6 C22 C21 122.0(3) . . ?
N6 C22 C29 118.2(3) . . ?
C21 C22 C29 119.8(3) . . ?
N9 C23 C18 110.7(3) . . ?
N9 C24 C25 105.6(3) . . ?
N9 C24 C28 123.1(3) . . ?
C25 C24 C28 131.3(4) . . ?
C24 C25 C26 108.0(3) . . ?
N8 C26 C25 109.7(3) . . ?
N8 C26 C27 121.8(3) . . ?
C25 C26 C27 128.4(3) . . ?
N7 C29 C22 114.2(3) . . ?
N7 C30 C31 105.8(3) . . ?
N7 C30 C34 122.8(3) . . ?
C31 C30 C34 131.5(3) . . ?
C30 C31 C32 107.6(3) . . ?
N10 C32 C31 110.2(3) . . ?
N10 C32 C33 122.0(3) . . ?
C31 C32 C33 127.8(3) . . ?
C36 C35 C40 114.1(3) . . ?
C36 C35 B1 123.0(3) . . ?
C40 C35 B1 122.9(3) . . ?
C37 C36 C35 123.5(3) . . ?
C36 C37 C38 120.2(4) . . ?
C39 C38 C37 118.5(4) . . ?
C38 C39 C40 120.9(4) . . ?
C39 C40 C35 122.7(4) . . ?
C42 C41 C46 114.6(3) . . ?
C42 C41 B1 123.4(3) . . ?
C46 C41 B1 121.9(3) . . ?
C43 C42 C41 123.3(4) . . ?
C44 C43 C42 120.9(5) . . ?
C43 C44 C45 118.3(4) . . ?
C44 C45 C46 120.5(5) . . ?
C45 C46 C41 122.4(5) . . ?
C52 C47 C48 113.6(3) . . ?
C52 C47 B1 123.9(3) . . ?
C48 C47 B1 122.3(3) . . ?
C49 C48 C47 122.8(4) . . ?
C50 C49 C48 121.3(4) . . ?
C51 C50 C49 118.1(4) . . ?
C50 C51 C52 120.3(4) . . ?
C51 C52 C47 123.9(4) . . ?
C54 C53 C58 114.3(4) . . ?
C54 C53 B1 123.2(3) . . ?
C58 C53 B1 122.3(3) . . ?
C55 C54 C53 123.3(4) . . ?
C56 C55 C54 120.1(4) . . ?
C57 C56 C55 119.0(4) . . ?
C56 C57 C58 120.3(4) . . ?
C57 C58 C53 122.9(4) . . ?
C60 C59 C64 114.7(4) . . ?
C60 C59 B2 125.2(4) . . ?
C64 C59 B2 119.9(3) . . ?
C59 C60 C61 122.5(4) . . ?
C62 C61 C60 120.3(5) . . ?
C63 C62 C61 119.7(4) . . ?
C62 C63 C64 119.7(5) . . ?
C63 C64 C59 123.0(4) . . ?
C66 C65 C70 114.6(4) . . ?
C66 C65 B2 121.7(3) . . ?
C70 C65 B2 123.5(4) . . ?
C67 C66 C65 122.6(4) . . ?
C68 C67 C66 120.7(5) . . ?
C67 C68 C69 118.8(4) . . ?
C68 C69 C70 120.6(4) . . ?
C69 C70 C65 122.7(4) . . ?
C76 C71 C72 114.2(4) . . ?
C76 C71 B2 123.6(3) . . ?
C72 C71 B2 122.2(3) . . ?
C71 C72 C73 123.0(4) . . ?
C74 C73 C72 120.1(5) . . ?
C73 C74 C75 119.0(4) . . ?
C74 C75 C76 119.9(4) . . ?
C75 C76 C71 123.7(4) . . ?
C78 C77 C82 114.1(4) . . ?
C78 C77 B2 123.6(4) . . ?
C82 C77 B2 122.2(4) . . ?
C79 C78 C77 122.5(5) . . ?
C80 C79 C78 120.6(6) . . ?
C81 C80 C79 119.5(5) . . ?
C80 C81 C82 119.5(5) . . ?
C81 C82 C77 123.8(5) . . ?
C84A C83 C84B 24.4(19) . . ?
C84B C84A C83 112.7(65) . . ?
C84B C84A N11B 74.3(78) . . ?
C83 C84A N11B 172.8(63) . . ?
C84B C84A N11A 24.6(47) . . ?
C83 C84A N11A 137.3(37) . . ?
N11B C84A N11A 49.7(41) . . ?
C84A C84B N11A 140.2(72) . . ?
C84A C84B N11B 78.9(71) . . ?
N11A C84B N11B 61.4(25) . . ?
C84A C84B C83 42.9(54) . . ?
N11A C84B C83 176.4(17) . . ?
N11B C84B C83 121.7(38) . . ?
C86A C85 C86B 55.2(55) . . ?
C85 C86A C86B 75.3(78) . . ?
C85 C86A N12A 102.6(100) . . ?
C86B C86A N12A 40.6(41) . . ?
N12A C86B N12B 76.0(33) . . ?
N12A C86B C86A 87.5(45) . . ?
N12B C86B C86A 141.6(36) . . ?
N12A C86B C85 117.8(47) . . ?
N12B C86B C85 165.2(22) . . ?
C86A C86B C85 49.5(28) . . ?
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 N8 2.199(3) . ?
Fe1 N10 2.208(3) . ?
Fe1 N5 2.235(3) . ?
Fe1 N6 2.241(3) . ?
Fe1 N3 2.245(3) . ?
Fe1 N1 2.251(3) . ?
B1 C47 1.641(5) . ?
B1 C53 1.642(5) . ?
B1 C35 1.647(5) . ?
B1 C41 1.649(5) . ?
B2 C77 1.636(6) . ?
B2 C65 1.649(6) . ?
B2 C71 1.666(6) . ?
B2 C59 1.668(5) . ?
N1 C1 1.350(4) . ?
N1 C5 1.361(4) . ?
N2 C7 1.350(5) . ?
N2 N3 1.376(4) . ?
N2 C6 1.440(4) . ?
N3 C9 1.339(4) . ?
N4 C13 1.349(4) . ?
N4 N5 1.377(4) . ?
N4 C12 1.446(4) . ?
N5 C15 1.340(4) . ?
N6 C18 1.348(4) . ?
N6 C22 1.353(4) . ?
N7 C30 1.341(4) . ?
N7 N10 1.376(4) . ?
N7 C29 1.455(4) . ?
N8 C26 1.346(4) . ?
N8 N9 1.379(4) . ?
N9 C24 1.342(4) . ?
N9 C23 1.452(4) . ?
N10 C32 1.349(4) . ?
N11A C84B 1.05(2) . ?
N11A N11B 1.29(8) . ?
N11A C84A 1.61(7) . ?
N11B C84A 1.43(6) . ?
N11B C84B 1.41(7) . ?
N12A C86B 1.01(3) . ?
N12A N12B 1.33(4) . ?
N12A C86A 1.55(11) . ?
N12B C86B 1.14(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.498(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.364(5) . ?
C4 C5 1.374(5) . ?
C5 C12 1.498(4) . ?
C7 C8 1.349(6) . ?
C7 C11 1.500(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.481(5) . ?
C13 C14 1.354(5) . ?
C13 C17 1.502(5) . ?
C14 C15 1.385(5) . ?
C15 C16 1.495(5) . ?
C18 C19 1.371(5) . ?
C18 C23 1.509(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.375(6) . ?
C21 C22 1.374(5) . ?
C22 C29 1.490(4) . ?
C24 C25 1.372(5) . ?
C24 C28 1.492(5) . ?
C25 C26 1.375(5) . ?
C26 C27 1.494(5) . ?
C30 C31 1.368(5) . ?
C30 C34 1.497(5) . ?
C31 C32 1.378(5) . ?
C32 C33 1.495(5) . ?
C35 C36 1.399(5) . ?
C35 C40 1.403(5) . ?
C36 C37 1.377(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.356(5) . ?
C39 C40 1.393(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.397(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.360(7) . ?
C44 C45 1.376(7) . ?
C45 C46 1.400(6) . ?
C47 C52 1.400(5) . ?
C47 C48 1.401(5) . ?
C48 C49 1.382(5) . ?
C49 C50 1.371(6) . ?
C50 C51 1.369(5) . ?
C51 C52 1.383(5) . ?
C53 C54 1.398(5) . ?
C53 C58 1.397(5) . ?
C54 C55 1.390(6) . ?
C55 C56 1.373(6) . ?
C56 C57 1.369(6) . ?
C57 C58 1.396(6) . ?
C59 C60 1.375(5) . ?
C59 C64 1.393(5) . ?
C60 C61 1.402(6) . ?
C61 C62 1.352(7) . ?
C62 C63 1.353(7) . ?
C63 C64 1.393(5) . ?
C65 C66 1.396(5) . ?
C65 C70 1.402(5) . ?
C66 C67 1.397(6) . ?
C67 C68 1.363(6) . ?
C68 C69 1.368(6) . ?
C69 C70 1.392(6) . ?
C71 C76 1.389(5) . ?
C71 C72 1.388(5) . ?
C72 C73 1.392(6) . ?
C73 C74 1.367(6) . ?
C74 C75 1.367(6) . ?
C75 C76 1.381(5) . ?
C77 C78 1.391(6) . ?
C77 C82 1.414(6) . ?
C78 C79 1.389(6) . ?
C79 C80 1.366(8) . ?
C80 C81 1.371(8) . ?
C81 C82 1.369(7) . ?
C83 C84A 1.09(6) . ?
C83 C84B 1.476(15) . ?
C84A C84B 0.66(3) . ?
C85 C86A 1.13(8) . ?
C85 C86B 1.44(2) . ?
C86A C86B 1.22(12) . ?
