#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320875.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_4320875
loop_
_publ_author_name
'Sanjay K. Mandal'
'Victor G. Young'
'Lawrence Que'
_publ_section_title
;
 Polynuclear Carboxylato-Bridged Iron(II) Clusters: Synthesis, Structure,
 and Host-Guest Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1831
_journal_page_last               1833
_journal_paper_doi               10.1021/ic9912676
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Dr. S. Mandal / Prof. L. Que'
_chemical_formula_sum            'C48 H51 Fe3 N9 O12'
_chemical_formula_weight         1113.53
_chemical_name_common            96018
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.234(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4347(9)
_cell_length_b                   9.4689(4)
_cell_length_c                   49.145(2)
_cell_measurement_temperature    173(2)
_cell_volume                     10859.8(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            27308
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.50406
_exptl_absorpt_correction_T_min  0.48190
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.000109(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.181
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+36.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.1085
_reflns_number_observed          8437
_reflns_number_total             9446
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9912676.cif
_cod_data_source_block           96018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+36.2348P] 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^)+(0.0277P)^2^+36.2348P] 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        10859.9(8)
_cod_database_code               4320875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1A Fe 0.37651(2) -0.10685(5) 0.116208(10) 0.02521(12) Uani 1 d . .
N1A N 0.44991(11) -0.2049(3) 0.14192(6) 0.0307(6) Uani 1 d . .
C1A C 0.4318(2) -0.3469(4) 0.15044(8) 0.0390(9) Uani 1 d . .
H1AA H 0.4098(2) -0.3376(4) 0.16661(8) 0.036(10) Uiso 1 calc R .
H1AB H 0.4662(2) -0.4047(4) 0.15578(8) 0.040(10) Uiso 1 calc R .
C2A C 0.39555(14) -0.4208(4) 0.12796(7) 0.0311(8) Uani 1 d . .
C3A C 0.3993(2) -0.5652(4) 0.12304(8) 0.0359(8) Uani 1 d . .
H3AA H 0.4275(2) -0.6210(4) 0.13319(8) 0.034(10) Uiso 1 calc R .
C4A C 0.3612(2) -0.6270(4) 0.10303(8) 0.0366(8) Uani 1 d . .
H4AA H 0.3632(2) -0.7251(4) 0.09922(8) 0.038(10) Uiso 1 calc R .
C5A C 0.3205(2) -0.5428(4) 0.08886(8) 0.0353(8) Uani 1 d . .
H5AA H 0.2931(2) -0.5829(4) 0.07567(8) 0.037(10) Uiso 1 calc R .
C6A C 0.32035(14) -0.3985(4) 0.09418(7) 0.0303(7) Uani 1 d . .
H6AA H 0.29311(14) -0.3409(4) 0.08388(7) 0.021(8) Uiso 1 calc R .
N2A N 0.35681(11) -0.3372(3) 0.11315(6) 0.0286(6) Uani 1 d . .
C7A C 0.49999(15) -0.2110(4) 0.12542(8) 0.0389(9) Uani 1 d . .
H7AA H 0.52452(15) -0.2916(4) 0.13182(8) 0.042(11) Uiso 1 calc R .
H7AB H 0.52283(15) -0.1237(4) 0.12868(8) 0.031(9) Uiso 1 calc R .
C8A C 0.48431(15) -0.2264(4) 0.09518(8) 0.0353(8) Uani 1 d . .
C9A C 0.5197(2) -0.2934(4) 0.07819(9) 0.0460(10) Uani 1 d . .
H9AA H 0.5537(2) -0.3386(4) 0.08570(9) 0.045(11) Uiso 1 calc R .
C10A C 0.5055(2) -0.2946(5) 0.05029(11) 0.0577(13) Uani 1 d . .
H10A H 0.5299(2) -0.3389(5) 0.03845(11) 0.070(15) Uiso 1 calc R .
C11A C 0.4551(2) -0.2302(5) 0.03984(10) 0.0537(11) Uani 1 d . .
H11A H 0.4442(2) -0.2292(5) 0.02074(10) 0.059(13) Uiso 1 calc R .
C12A C 0.4209(2) -0.1672(4) 0.05799(8) 0.0423(9) Uani 1 d . .
H12A H 0.3860(2) -0.1244(4) 0.05089(8) 0.041(11) Uiso 1 calc R .
N3A N 0.43469(12) -0.1635(3) 0.08498(6) 0.0324(7) Uani 1 d . .
C13A C 0.4604(2) -0.1044(4) 0.16508(8) 0.0381(9) Uani 1 d . .
H13A H 0.4989(2) -0.1212(4) 0.17457(8) 0.056(12) Uiso 1 calc R .
H13B H 0.4317(2) -0.1193(4) 0.17835(8) 0.048(11) Uiso 1 calc R .
C14A C 0.4564(2) 0.0485(4) 0.15416(9) 0.0423(9) Uani 1 d . .
O1A O 0.42715(9) 0.0662(2) 0.13130(5) 0.0329(5) Uani 1 d . .
O2A O 0.4800(2) 0.1429(3) 0.16863(8) 0.0747(11) Uani 1 d . .
Fe1B Fe 0.19277(2) 0.15406(5) 0.174866(9) 0.02358(12) Uani 1 d . .
N1B N 0.27914(12) 0.2504(3) 0.16885(6) 0.0287(6) Uani 1 d . .
C1B C 0.2690(2) 0.3936(4) 0.15680(8) 0.0386(9) Uani 1 d . .
H1BA H 0.2600(2) 0.3851(4) 0.13679(8) 0.051(12) Uiso 1 calc R .
H1BB H 0.3042(2) 0.4510(4) 0.16016(8) 0.036(10) Uiso 1 calc R .
C2B C 0.22039(14) 0.4668(3) 0.16893(7) 0.0271(7) Uani 1 d . .
C3B C 0.2203(2) 0.6102(3) 0.17465(7) 0.0326(8) Uani 1 d . .
H3BA H 0.2533(2) 0.6661(3) 0.17255(7) 0.054(12) Uiso 1 calc R .
C4B C 0.1710(2) 0.6714(4) 0.18354(7) 0.0349(8) Uani 1 d . .
H4BA H 0.1701(2) 0.7693(4) 0.18773(7) 0.028(9) Uiso 1 calc R .
C5B C 0.1239(2) 0.5879(4) 0.18612(9) 0.0431(9) Uani 1 d . .
H5BA H 0.0893(2) 0.6275(4) 0.19139(9) 0.068(14) Uiso 1 calc R .
C6B C 0.1279(2) 0.4440(4) 0.18085(8) 0.0397(9) Uani 1 d . .
H6BA H 0.0957(2) 0.3861(4) 0.18330(8) 0.065(14) Uiso 1 calc R .
N2B N 0.17461(12) 0.3829(3) 0.17256(6) 0.0283(6) Uani 1 d . .
C7B C 0.3131(2) 0.2565(4) 0.19583(8) 0.0411(9) Uani 1 d . .
H7BA H 0.3416(2) 0.3335(4) 0.19553(8) 0.060(13) Uiso 1 calc R .
H7BB H 0.3343(2) 0.1667(4) 0.19889(8) 0.037(10) Uiso 1 calc R .
C8B C 0.2772(2) 0.2809(4) 0.21929(8) 0.0372(9) Uani 1 d . .
C9B C 0.2967(2) 0.3577(4) 0.24240(9) 0.0511(11) Uani 1 d . .
H9BA H 0.3331(2) 0.4024(4) 0.24343(9) 0.067(15) Uiso 1 calc R .
C10B C 0.2628(2) 0.3686(5) 0.26379(9) 0.0597(13) Uani 1 d . .
H10B H 0.2756(2) 0.4204(5) 0.27973(9) 0.061(13) Uiso 1 calc R .
C11B C 0.2101(3) 0.3035(5) 0.26175(9) 0.0604(13) Uani 1 d . .
H11B H 0.1861(3) 0.3084(5) 0.27631(9) 0.068(15) Uiso 1 calc R .
C12B C 0.1927(2) 0.2305(4) 0.23798(8) 0.0484(10) Uani 1 d . .
H12B H 0.1560(2) 0.1867(4) 0.23654(8) 0.046(12) Uiso 1 calc R .
N3B N 0.22488(13) 0.2187(3) 0.21693(6) 0.0332(7) Uani 1 d . .
C13B C 0.30561(15) 0.1521(3) 0.15022(8) 0.0319(8) Uani 1 d . .
H13C H 0.34749(15) 0.1683(3) 0.15130(8) 0.042(11) Uiso 1 calc R .
H13D H 0.28961(15) 0.1691(3) 0.13116(8) 0.052(12) Uiso 1 calc R .
C14B C 0.29336(13) -0.0012(3) 0.15850(6) 0.0233(7) Uani 1 d . .
O1B O 0.25393(9) -0.0206(2) 0.17374(4) 0.0259(5) Uani 1 d . .
O2B O 0.32261(9) -0.0990(2) 0.14909(5) 0.0306(5) Uani 1 d . .
Fe1C Fe 0.15436(2) -0.12313(5) 0.063717(9) 0.02369(12) Uani 1 d . .
N1C N 0.13875(11) -0.2089(3) 0.10587(5) 0.0258(6) Uani 1 d . .
C1C C 0.07593(14) -0.2072(4) 0.10827(7) 0.0327(8) Uani 1 d . .
H1CA H 0.06567(14) -0.1166(4) 0.11661(7) 0.044(11) Uiso 1 calc R .
H1CB H 0.06639(14) -0.2840(4) 0.12074(7) 0.038(10) Uiso 1 calc R .
C2C C 0.04016(14) -0.2248(3) 0.08140(7) 0.0283(7) Uani 1 d . .
C3C C -0.01262(15) -0.2932(4) 0.07996(8) 0.0362(8) Uani 1 d . .
H3CA H -0.02542(15) -0.3385(4) 0.09554(8) 0.038(10) Uiso 1 calc R .
C4C C -0.0461(2) -0.2933(4) 0.05511(9) 0.0431(9) Uani 1 d . .
H4CA H -0.0824(2) -0.3386(4) 0.05353(9) 0.071(15) Uiso 1 calc R .
C5C C -0.0263(2) -0.2274(4) 0.03269(8) 0.0406(9) Uani 1 d . .
H5CA H -0.0489(2) -0.2249(4) 0.01564(8) 0.029(9) Uiso 1 calc R .
C6C C 0.02744(15) -0.1650(4) 0.03580(7) 0.0329(8) Uani 1 d . .
H6CA H 0.04145(15) -0.1211(4) 0.02036(7) 0.024(8) Uiso 1 calc R .
N2C N 0.06073(11) -0.1636(3) 0.05960(5) 0.0271(6) Uani 1 d . .
C7C C 0.1630(2) -0.3535(3) 0.10853(7) 0.0304(7) Uani 1 d . .
H7CA H 0.1433(2) -0.4064(3) 0.12232(7) 0.027(9) Uiso 1 calc R .
H7CB H 0.2042(2) -0.3473(3) 0.11511(7) 0.032(9) Uiso 1 calc R .
C8C C 0.15671(14) -0.4332(3) 0.08173(7) 0.0264(7) Uani 1 d . .
C9C C 0.14954(15) -0.5791(3) 0.08063(7) 0.0318(8) Uani 1 d . .
H9CA H 0.14661(15) -0.6319(3) 0.09688(7) 0.032(10) Uiso 1 calc R .
C10C C 0.1467(2) -0.6463(4) 0.05540(8) 0.0374(8) Uani 1 d . .
H10C H 0.1412(2) -0.7456(4) 0.05414(8) 0.039(10) Uiso 1 calc R .
C11C C 0.1520(2) -0.5673(4) 0.03234(8) 0.0386(9) Uani 1 d . .
H11C H 0.1506(2) -0.6110(4) 0.01490(8) 0.052(12) Uiso 1 calc R .
C12C C 0.1594(2) -0.4222(4) 0.03502(7) 0.0355(8) Uani 1 d . .
H12C H 0.1635(2) -0.3681(4) 0.01902(7) 0.028(9) Uiso 1 calc R .
N3C N 0.16120(12) -0.3548(3) 0.05906(6) 0.0289(6) Uani 1 d . .
C13C C 0.1682(2) -0.1084(3) 0.12568(7) 0.0297(7) Uani 1 d . .
H13E H 0.2093(2) -0.1333(3) 0.12882(7) 0.051(12) Uiso 1 calc R .
H13F H 0.1512(2) -0.1145(3) 0.14336(7) 0.034(10) Uiso 1 calc R .
C14C C 0.16193(14) 0.0423(3) 0.11441(7) 0.0266(7) Uani 1 d . .
O1C O 0.14837(10) 0.0577(2) 0.08937(4) 0.0275(5) Uani 1 d . .
O2C O 0.17136(10) 0.1428(2) 0.13131(5) 0.0328(5) Uani 1 d . .
C1D C 0.28028(14) -0.0100(4) 0.07327(7) 0.0293(7) Uani 1 d . .
C2D C 0.2670(2) 0.0980(4) 0.05065(10) 0.0531(12) Uani 1 d . .
H2DA H 0.2299(6) 0.1426(23) 0.0529(4) 0.080 Uiso 1 calc R .
H2DB H 0.2653(13) 0.0506(7) 0.03286(10) 0.080 Uiso 1 calc R .
H2DC H 0.2970(7) 0.1702(18) 0.0517(4) 0.080 Uiso 1 calc R .
O1D O 0.32767(10) 0.0061(3) 0.08766(5) 0.0350(6) Uani 1 d . .
O2D O 0.24569(10) -0.1086(2) 0.07643(5) 0.0327(5) Uani 1 d . .
C1E C 0.0852(2) 0.0493(3) 0.18992(8) 0.0347(9) Uani 1 d . .
C2E C 0.0473(2) -0.0784(5) 0.19946(12) 0.0605(13) Uani 1 d . .
H2EA H 0.0118(7) -0.0413(5) 0.2058(7) 0.091 Uiso 1 calc R .
H2EB H 0.0689(6) -0.1297(22) 0.2144(5) 0.091 Uiso 1 calc R .
H2EC H 0.0381(12) -0.1426(19) 0.1841(2) 0.091 Uiso 1 calc R .
O1E O 0.13326(12) 0.0214(3) 0.18751(6) 0.0464(7) Uani 1 d . .
O2E O 0.05927(14) 0.1613(3) 0.18869(10) 0.0865(13) Uani 1 d . .
C1F C 0.14616(14) 0.0005(3) 0.00874(7) 0.0279(7) Uani 1 d . .
C2F C 0.1657(2) 0.0043(5) -0.01959(8) 0.0500(10) Uani 1 d . .
H2FA H 0.1340(4) 0.0348(30) -0.03261(12) 0.075 Uiso 1 calc R .
H2FB H 0.1783(12) -0.0902(8) -0.0246(2) 0.075 Uiso 1 calc R .
H2FC H 0.1977(8) 0.0708(24) -0.0200(2) 0.075 Uiso 1 calc R .
O1F O 0.16304(10) -0.1063(2) 0.02324(5) 0.0332(5) Uani 1 d . .
O2F O 0.11683(11) 0.0974(3) 0.01661(5) 0.0424(6) Uani 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1D Fe1A O1A 95.57(9) . . ?
O1D Fe1A O2B 99.74(9) . . ?
O1A Fe1A O2B 93.40(9) . . ?
O1D Fe1A N3A 89.57(10) . . ?
O1A Fe1A N3A 93.98(10) . . ?
O2B Fe1A N3A 167.50(10) . . ?
O1D Fe1A N2A 111.58(10) . . ?
O1A Fe1A N2A 152.36(10) . . ?
O2B Fe1A N2A 87.24(9) . . ?
N3A Fe1A N2A 81.55(10) . . ?
O1D Fe1A N1A 164.24(10) . . ?
O1A Fe1A N1A 75.28(10) . . ?
O2B Fe1A N1A 93.67(10) . . ?
N3A Fe1A N1A 78.49(11) . . ?
N2A Fe1A N1A 77.10(10) . . ?
C1A N1A C13A 113.3(3) . . ?
C1A N1A C7A 112.3(3) . . ?
C13A N1A C7A 111.0(3) . . ?
C1A N1A Fe1A 108.1(2) . . ?
C13A N1A Fe1A 103.4(2) . . ?
C7A N1A Fe1A 108.2(2) . . ?
N1A C1A C2A 111.8(3) . . ?
N2A C2A C3A 121.8(3) . . ?
N2A C2A C1A 115.2(3) . . ?
C3A C2A C1A 122.9(3) . . ?
C2A C3A C4A 119.1(3) . . ?
C5A C4A C3A 118.8(3) . . ?
C4A C5A C6A 119.1(4) . . ?
N2A C6A C5A 123.0(3) . . ?
C6A N2A C2A 118.1(3) . . ?
C6A N2A Fe1A 125.9(2) . . ?
C2A N2A Fe1A 114.1(2) . . ?
N1A C7A C8A 114.1(3) . . ?
N3A C8A C9A 121.2(4) . . ?
N3A C8A C7A 116.4(3) . . ?
C9A C8A C7A 122.3(3) . . ?
C10A C9A C8A 120.0(4) . . ?
C9A C10A C11A 119.0(4) . . ?
C12A C11A C10A 118.2(4) . . ?
N3A C12A C11A 123.3(4) . . ?
C12A N3A C8A 118.3(3) . . ?
C12A N3A Fe1A 126.0(2) . . ?
C8A N3A Fe1A 114.3(2) . . ?
N1A C13A C14A 109.5(3) . . ?
O2A C14A O1A 126.0(4) . . ?
O2A C14A C13A 117.8(4) . . ?
O1A C14A C13A 116.2(3) . . ?
C14A O1A Fe1A 116.5(2) . . ?
O1E Fe1B O2C 99.81(11) . . ?
O1E Fe1B O1B 90.57(10) . . ?
O2C Fe1B O1B 91.79(9) . . ?
O1E Fe1B N2B 119.42(11) . . ?
O2C Fe1B N2B 88.35(9) . . ?
O1B Fe1B N2B 149.53(9) . . ?
O1E Fe1B N3B 94.01(12) . . ?
O2C Fe1B N3B 165.07(10) . . ?
O1B Fe1B N3B 93.71(9) . . ?
N2B Fe1B N3B 79.90(10) . . ?
O1E Fe1B N1B 160.53(11) . . ?
O2C Fe1B N1B 91.16(10) . . ?
O1B Fe1B N1B 72.92(9) . . ?
N2B Fe1B N1B 76.61(10) . . ?
N3B Fe1B N1B 77.26(11) . . ?
C13B N1B C7B 110.9(3) . . ?
C13B N1B C1B 112.8(3) . . ?
C7B N1B C1B 111.9(3) . . ?
C13B N1B Fe1B 104.9(2) . . ?
C7B N1B Fe1B 108.2(2) . . ?
C1B N1B Fe1B 107.8(2) . . ?
N1B C1B C2B 111.2(3) . . ?
N2B C2B C3B 122.0(3) . . ?
N2B C2B C1B 114.7(3) . . ?
C3B C2B C1B 123.2(3) . . ?
C2B C3B C4B 119.1(3) . . ?
C5B C4B C3B 119.0(3) . . ?
C4B C5B C6B 118.5(4) . . ?
N2B C6B C5B 123.6(4) . . ?
C6B N2B C2B 117.8(3) . . ?
C6B N2B Fe1B 124.7(2) . . ?
C2B N2B Fe1B 115.4(2) . . ?
N1B C7B C8B 113.5(3) . . ?
N3B C8B C9B 121.7(4) . . ?
N3B C8B C7B 115.6(3) . . ?
C9B C8B C7B 122.7(4) . . ?
C10B C9B C8B 119.5(4) . . ?
C11B C10B C9B 119.2(4) . . ?
C10B C11B C12B 118.5(4) . . ?
N3B C12B C11B 123.3(4) . . ?
C12B N3B C8B 117.8(3) . . ?
C12B N3B Fe1B 125.1(3) . . ?
C8B N3B Fe1B 115.2(2) . . ?
N1B C13B C14B 109.3(3) . . ?
O1B C14B O2B 124.4(3) . . ?
O1B C14B C13B 117.4(3) . . ?
O2B C14B C13B 118.2(3) . . ?
C14B O1B Fe1B 115.1(2) . . ?
C14B O2B Fe1A 132.7(2) . . ?
O1F Fe1C O1C 122.29(9) . . ?
O1F Fe1C O2D 95.32(9) . . ?
O1C Fe1C O2D 84.03(9) . . ?
O1F Fe1C N3C 87.81(10) . . ?
O1C Fe1C N3C 149.76(9) . . ?
O2D Fe1C N3C 90.78(9) . . ?
O1F Fe1C N2C 96.38(10) . . ?
O1C Fe1C N2C 94.27(9) . . ?
O2D Fe1C N2C 167.09(10) . . ?
N3C Fe1C N2C 84.25(10) . . ?
O1F Fe1C N1C 163.23(10) . . ?
O1C Fe1C N1C 74.08(9) . . ?
O2D Fe1C N1C 89.81(9) . . ?
N3C Fe1C N1C 76.14(10) . . ?
N2C Fe1C N1C 77.45(10) . . ?
C7C N1C C13C 112.4(2) . . ?
C7C N1C C1C 112.2(3) . . ?
C13C N1C C1C 110.2(3) . . ?
C7C N1C Fe1C 108.4(2) . . ?
C13C N1C Fe1C 105.2(2) . . ?
C1C N1C Fe1C 108.0(2) . . ?
N1C C1C C2C 113.9(3) . . ?
N2C C2C C3C 122.7(3) . . ?
N2C C2C C1C 116.0(3) . . ?
C3C C2C C1C 121.1(3) . . ?
C4C C3C C2C 118.2(3) . . ?
C5C C4C C3C 119.7(3) . . ?
C4C C5C C6C 118.2(3) . . ?
N2C C6C C5C 123.3(3) . . ?
C6C N2C C2C 117.8(3) . . ?
C6C N2C Fe1C 124.8(2) . . ?
C2C N2C Fe1C 115.1(2) . . ?
N1C C7C C8C 112.2(3) . . ?
N3C C8C C9C 122.1(3) . . ?
N3C C8C C7C 115.8(3) . . ?
C9C C8C C7C 122.1(3) . . ?
C10C C9C C8C 119.0(3) . . ?
C11C C10C C9C 119.1(3) . . ?
C10C C11C C12C 118.7(3) . . ?
N3C C12C C11C 123.2(3) . . ?
C12C N3C C8C 117.9(3) . . ?
C12C N3C Fe1C 124.5(2) . . ?
C8C N3C Fe1C 116.6(2) . . ?
N1C C13C C14C 109.6(3) . . ?
O1C C14C O2C 124.7(3) . . ?
O1C C14C C13C 118.1(3) . . ?
O2C C14C C13C 117.2(3) . . ?
C14C O1C Fe1C 117.5(2) . . ?
C14C O2C Fe1B 134.2(2) . . ?
O2D C1D O1D 124.2(3) . . ?
O2D C1D C2D 119.9(3) . . ?
O1D C1D C2D 115.9(3) . . ?
C1D O1D Fe1A 136.9(2) . . ?
C1D O2D Fe1C 129.8(2) . . ?
O1E C1E O2E 132.0(4) . . ?
O1E C1E C2E 115.1(3) . . ?
O2E C1E C2E 112.6(4) . . ?
C1E O1E Fe1B 126.0(3) . . ?
O2F C1F O1F 124.6(3) . . ?
O2F C1F C2F 119.9(3) . . ?
O1F C1F C2F 115.4(3) . . ?
C1F O1F Fe1C 123.8(2) . . ?
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
Fe1A O1D 2.032(2) . ?
Fe1A O1A 2.117(2) . ?
Fe1A O2B 2.141(2) . ?
Fe1A N3A 2.210(3) . ?
Fe1A N2A 2.231(3) . ?
Fe1A N1A 2.241(3) . ?
N1A C1A 1.482(4) . ?
N1A C13A 1.486(5) . ?
N1A C7A 1.487(5) . ?
C1A C2A 1.504(5) . ?
C2A N2A 1.364(4) . ?
C2A C3A 1.393(5) . ?
C3A C4A 1.395(5) . ?
C4A C5A 1.381(5) . ?
C5A C6A 1.391(5) . ?
C6A N2A 1.338(4) . ?
C7A C8A 1.505(6) . ?
C8A N3A 1.361(4) . ?
C8A C9A 1.384(5) . ?
C9A C10A 1.381(6) . ?
C10A C11A 1.387(7) . ?
C11A C12A 1.386(5) . ?
C12A N3A 1.337(5) . ?
C13A C14A 1.544(5) . ?
C14A O2A 1.241(5) . ?
C14A O1A 1.273(5) . ?
Fe1B O1E 2.017(3) . ?
Fe1B O2C 2.156(2) . ?
Fe1B O1B 2.192(2) . ?
Fe1B N2B 2.209(3) . ?
Fe1B N3B 2.221(3) . ?
Fe1B N1B 2.264(3) . ?
N1B C13B 1.481(4) . ?
N1B C7B 1.484(5) . ?
N1B C1B 1.491(4) . ?
C1B C2B 1.502(5) . ?
C2B N2B 1.360(4) . ?
C2B C3B 1.387(5) . ?
C3B C4B 1.397(5) . ?
C4B C5B 1.374(5) . ?
C5B C6B 1.392(5) . ?
C6B N2B 1.334(4) . ?
C7B C8B 1.506(6) . ?
C8B N3B 1.355(5) . ?
C8B C9B 1.391(5) . ?
C9B C10B 1.378(7) . ?
C10B C11B 1.377(7) . ?
C11B C12B 1.386(6) . ?
C12B N3B 1.340(5) . ?
C13B C14B 1.542(4) . ?
C14B O1B 1.255(4) . ?
C14B O2B 1.264(4) . ?
Fe1C O1F 2.024(2) . ?
Fe1C O1C 2.138(2) . ?
Fe1C O2D 2.179(2) . ?
Fe1C N3C 2.213(3) . ?
Fe1C N2C 2.218(3) . ?
Fe1C N1C 2.286(3) . ?
N1C C7C 1.483(4) . ?
N1C C13C 1.486(4) . ?
N1C C1C 1.488(4) . ?
C1C C2C 1.508(5) . ?
C2C N2C 1.346(4) . ?
C2C C3C 1.392(5) . ?
C3C C4C 1.390(5) . ?
C4C C5C 1.383(6) . ?
C5C C6C 1.386(5) . ?
C6C N2C 1.345(4) . ?
C7C C8C 1.514(5) . ?
C8C N3C 1.351(4) . ?
C8C C9C 1.392(5) . ?
C9C C10C 1.390(5) . ?
C10C C11C 1.373(5) . ?
C11C C12C 1.390(5) . ?
C12C N3C 1.340(4) . ?
C13C C14C 1.533(4) . ?
C14C O1C 1.251(4) . ?
C14C O2C 1.269(4) . ?
C1D O2D 1.256(4) . ?
C1D O1D 1.270(4) . ?
C1D C2D 1.521(5) . ?
C1E O1E 1.173(4) . ?
C1E O2E 1.221(4) . ?
C1E C2E 1.596(6) . ?
C1F O2F 1.230(4) . ?
C1F O1F 1.279(4) . ?
C1F C2F 1.505(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1D Fe1A N1A C1A -146.9(4) . . . . ?
O1A Fe1A N1A C1A 157.3(2) . . . . ?
O2B Fe1A N1A C1A 64.7(2) . . . . ?
N3A Fe1A N1A C1A -105.5(2) . . . . ?
N2A Fe1A N1A C1A -21.6(2) . . . . ?
O1D Fe1A N1A C13A 92.7(4) . . . . ?
O1A Fe1A N1A C13A 36.8(2) . . . . ?
O2B Fe1A N1A C13A -55.7(2) . . . . ?
N3A Fe1A N1A C13A 134.1(2) . . . . ?
N2A Fe1A N1A C13A -142.0(2) . . . . ?
O1D Fe1A N1A C7A -25.1(5) . . . . ?
O1A Fe1A N1A C7A -80.9(2) . . . . ?
O2B Fe1A N1A C7A -173.5(2) . . . . ?
N3A Fe1A N1A C7A 16.3(2) . . . . ?
N2A Fe1A N1A C7A 100.2(2) . . . . ?
C13A N1A C1A C2A 152.5(3) . . . . ?
C7A N1A C1A C2A -80.7(4) . . . . ?
Fe1A N1A C1A C2A 38.5(3) . . . . ?
N1A C1A C2A N2A -40.1(4) . . . . ?
N1A C1A C2A C3A 142.2(3) . . . . ?
N2A C2A C3A C4A -2.1(5) . . . . ?
C1A C2A C3A C4A 175.4(3) . . . . ?
C2A C3A C4A C5A -0.5(5) . . . . ?
C3A C4A C5A C6A 2.6(5) . . . . ?
C4A C5A C6A N2A -2.2(5) . . . . ?
C5A C6A N2A C2A -0.4(5) . . . . ?
C5A C6A N2A Fe1A 162.8(3) . . . . ?
C3A C2A N2A C6A 2.6(5) . . . . ?
C1A C2A N2A C6A -175.2(3) . . . . ?
C3A C2A N2A Fe1A -162.6(3) . . . . ?
C1A C2A N2A Fe1A 19.7(4) . . . . ?
O1D Fe1A N2A C6A 3.9(3) . . . . ?
O1A Fe1A N2A C6A -164.7(2) . . . . ?
O2B Fe1A N2A C6A 103.3(3) . . . . ?
N3A Fe1A N2A C6A -82.3(3) . . . . ?
N1A Fe1A N2A C6A -162.3(3) . . . . ?
O1D Fe1A N2A C2A 167.7(2) . . . . ?
O1A Fe1A N2A C2A -0.9(4) . . . . ?
O2B Fe1A N2A C2A -92.9(2) . . . . ?
N3A Fe1A N2A C2A 81.5(2) . . . . ?
N1A Fe1A N2A C2A 1.5(2) . . . . ?
C1A N1A C7A C8A 89.0(4) . . . . ?
C13A N1A C7A C8A -143.0(3) . . . . ?
Fe1A N1A C7A C8A -30.2(3) . . . . ?
N1A C7A C8A N3A 32.7(4) . . . . ?
N1A C7A C8A C9A -151.0(3) . . . . ?
N3A C8A C9A C10A 1.4(6) . . . . ?
C7A C8A C9A C10A -174.7(4) . . . . ?
C8A C9A C10A C11A -1.2(6) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
C10A C11A C12A N3A 1.1(6) . . . . ?
C11A C12A N3A C8A -0.9(6) . . . . ?
C11A C12A N3A Fe1A -166.5(3) . . . . ?
C9A C8A N3A C12A -0.4(5) . . . . ?
C7A C8A N3A C12A 175.9(3) . . . . ?
C9A C8A N3A Fe1A 166.8(3) . . . . ?
C7A C8A N3A Fe1A -16.9(4) . . . . ?
O1D Fe1A N3A C12A -24.4(3) . . . . ?
O1A Fe1A N3A C12A -120.0(3) . . . . ?
O2B Fe1A N3A C12A 114.0(5) . . . . ?
N2A Fe1A N3A C12A 87.5(3) . . . . ?
N1A Fe1A N3A C12A 165.9(3) . . . . ?
O1D Fe1A N3A C8A 169.5(2) . . . . ?
O1A Fe1A N3A C8A 73.9(2) . . . . ?
O2B Fe1A N3A C8A -52.1(6) . . . . ?
N2A Fe1A N3A C8A -78.6(2) . . . . ?
N1A Fe1A N3A C8A -0.2(2) . . . . ?
C1A N1A C13A C14A -158.8(3) . . . . ?
C7A N1A C13A C14A 73.8(3) . . . . ?
Fe1A N1A C13A C14A -42.0(3) . . . . ?
N1A C13A C14A O2A -158.9(4) . . . . ?
N1A C13A C14A O1A 23.3(4) . . . . ?
O2A C14A O1A Fe1A -166.0(4) . . . . ?
C13A C14A O1A Fe1A 11.6(4) . . . . ?
O1D Fe1A O1A C14A 164.9(3) . . . . ?
O2B Fe1A O1A C14A 64.7(3) . . . . ?
N3A Fe1A O1A C14A -105.2(3) . . . . ?
N2A Fe1A O1A C14A -25.8(4) . . . . ?
N1A Fe1A O1A C14A -28.2(2) . . . . ?
O1E Fe1B N1B C13B 71.3(4) . . . . ?
O2C Fe1B N1B C13B -53.3(2) . . . . ?
O1B Fe1B N1B C13B 38.2(2) . . . . ?
N2B Fe1B N1B C13B -141.3(2) . . . . ?
N3B Fe1B N1B C13B 136.2(2) . . . . ?
O1E Fe1B N1B C7B -47.1(4) . . . . ?
O2C Fe1B N1B C7B -171.7(2) . . . . ?
O1B Fe1B N1B C7B -80.2(2) . . . . ?
N2B Fe1B N1B C7B 100.3(2) . . . . ?
N3B Fe1B N1B C7B 17.8(2) . . . . ?
O1E Fe1B N1B C1B -168.3(3) . . . . ?
O2C Fe1B N1B C1B 67.1(2) . . . . ?
O1B Fe1B N1B C1B 158.6(2) . . . . ?
N2B Fe1B N1B C1B -20.9(2) . . . . ?
N3B Fe1B N1B C1B -103.4(2) . . . . ?
C13B N1B C1B C2B 153.7(3) . . . . ?
C7B N1B C1B C2B -80.5(4) . . . . ?
Fe1B N1B C1B C2B 38.4(3) . . . . ?
N1B C1B C2B N2B -41.4(4) . . . . ?
N1B C1B C2B C3B 142.1(3) . . . . ?
N2B C2B C3B C4B -2.2(5) . . . . ?
C1B C2B C3B C4B 174.1(3) . . . . ?
C2B C3B C4B C5B -0.6(5) . . . . ?
C3B C4B C5B C6B 2.6(6) . . . . ?
C4B C5B C6B N2B -2.2(6) . . . . ?
C5B C6B N2B C2B -0.5(6) . . . . ?
C5B C6B N2B Fe1B 162.1(3) . . . . ?
C3B C2B N2B C6B 2.7(5) . . . . ?
C1B C2B N2B C6B -173.9(3) . . . . ?
C3B C2B N2B Fe1B -161.5(3) . . . . ?
C1B C2B N2B Fe1B 21.9(4) . . . . ?
O1E Fe1B N2B C6B 5.1(3) . . . . ?
O2C Fe1B N2B C6B 105.4(3) . . . . ?
O1B Fe1B N2B C6B -163.9(3) . . . . ?
N3B Fe1B N2B C6B -83.9(3) . . . . ?
N1B Fe1B N2B C6B -163.0(3) . . . . ?
O1E Fe1B N2B C2B 168.0(2) . . . . ?
O2C Fe1B N2B C2B -91.6(2) . . . . ?
O1B Fe1B N2B C2B -0.9(3) . . . . ?
N3B Fe1B N2B C2B 79.1(2) . . . . ?
N1B Fe1B N2B C2B -0.1(2) . . . . ?
C13B N1B C7B C8B -147.5(3) . . . . ?
C1B N1B C7B C8B 85.7(4) . . . . ?
Fe1B N1B C7B C8B -32.9(3) . . . . ?
N1B C7B C8B N3B 35.6(4) . . . . ?
N1B C7B C8B C9B -146.6(3) . . . . ?
N3B C8B C9B C10B 1.6(6) . . . . ?
C7B C8B C9B C10B -176.1(4) . . . . ?
C8B C9B C10B C11B -0.3(6) . . . . ?
C9B C10B C11B C12B -0.8(7) . . . . ?
C10B C11B C12B N3B 0.8(7) . . . . ?
C11B C12B N3B C8B 0.4(6) . . . . ?
C11B C12B N3B Fe1B -163.3(3) . . . . ?
C9B C8B N3B C12B -1.6(5) . . . . ?
C7B C8B N3B C12B 176.2(3) . . . . ?
C9B C8B N3B Fe1B 163.7(3) . . . . ?
C7B C8B N3B Fe1B -18.5(4) . . . . ?
O1E Fe1B N3B C12B -33.5(3) . . . . ?
O2C Fe1B N3B C12B 124.2(4) . . . . ?
O1B Fe1B N3B C12B -124.4(3) . . . . ?
N2B Fe1B N3B C12B 85.6(3) . . . . ?
N1B Fe1B N3B C12B 164.1(3) . . . . ?
O1E Fe1B N3B C8B 162.4(2) . . . . ?
O2C Fe1B N3B C8B -39.8(5) . . . . ?
O1B Fe1B N3B C8B 71.5(2) . . . . ?
N2B Fe1B N3B C8B -78.4(2) . . . . ?
N1B Fe1B N3B C8B 0.0(2) . . . . ?
C7B N1B C13B C14B 75.6(3) . . . . ?
C1B N1B C13B C14B -158.0(3) . . . . ?
Fe1B N1B C13B C14B -40.9(3) . . . . ?
N1B C13B C14B O1B 16.9(4) . . . . ?
N1B C13B C14B O2B -164.6(3) . . . . ?
O2B C14B O1B Fe1B -159.4(2) . . . . ?
C13B C14B O1B Fe1B 19.0(4) . . . . ?
O1E Fe1B O1B C14B 157.7(2) . . . . ?
O2C Fe1B O1B C14B 57.9(2) . . . . ?
N2B Fe1B O1B C14B -31.9(3) . . . . ?
N3B Fe1B O1B C14B -108.2(2) . . . . ?
N1B Fe1B O1B C14B -32.8(2) . . . . ?
O1B C14B O2B Fe1A 162.9(2) . . . . ?
C13B C14B O2B Fe1A -15.5(4) . . . . ?
O1D Fe1A O2B C14B -42.1(3) . . . . ?
O1A Fe1A O2B C14B 54.2(3) . . . . ?
N3A Fe1A O2B C14B -179.7(4) . . . . ?
N2A Fe1A O2B C14B -153.5(3) . . . . ?
N1A Fe1A O2B C14B 129.6(3) . . . . ?
O1F Fe1C N1C C7C 38.1(4) . . . . ?
O1C Fe1C N1C C7C -153.8(2) . . . . ?
O2D Fe1C N1C C7C -70.0(2) . . . . ?
N3C Fe1C N1C C7C 20.9(2) . . . . ?
N2C Fe1C N1C C7C 108.0(2) . . . . ?
O1F Fe1C N1C C13C 158.6(3) . . . . ?
O1C Fe1C N1C C13C -33.3(2) . . . . ?
O2D Fe1C N1C C13C 50.5(2) . . . . ?
N3C Fe1C N1C C13C 141.4(2) . . . . ?
N2C Fe1C N1C C13C -131.5(2) . . . . ?
O1F Fe1C N1C C1C -83.7(4) . . . . ?
O1C Fe1C N1C C1C 84.4(2) . . . . ?
O2D Fe1C N1C C1C 168.2(2) . . . . ?
N3C Fe1C N1C C1C -100.9(2) . . . . ?
N2C Fe1C N1C C1C -13.8(2) . . . . ?
C7C N1C C1C C2C -90.0(3) . . . . ?
C13C N1C C1C C2C 143.9(3) . . . . ?
Fe1C N1C C1C C2C 29.4(3) . . . . ?
N1C C1C C2C N2C -36.0(4) . . . . ?
N1C C1C C2C C3C 147.8(3) . . . . ?
N2C C2C C3C C4C -2.3(5) . . . . ?
C1C C2C C3C C4C 173.6(3) . . . . ?
C2C C3C C4C C5C 0.4(6) . . . . ?
C3C C4C C5C C6C 1.2(6) . . . . ?
C4C C5C C6C N2C -1.1(6) . . . . ?
C5C C6C N2C C2C -0.7(5) . . . . ?
C5C C6C N2C Fe1C 161.5(3) . . . . ?
C3C C2C N2C C6C 2.5(5) . . . . ?
C1C C2C N2C C6C -173.6(3) . . . . ?
C3C C2C N2C Fe1C -161.5(3) . . . . ?
C1C C2C N2C Fe1C 22.4(4) . . . . ?
O1F Fe1C N2C C6C -2.8(3) . . . . ?
O1C Fe1C N2C C6C 120.4(3) . . . . ?
O2D Fe1C N2C C6C -157.7(4) . . . . ?
N3C Fe1C N2C C6C -89.9(3) . . . . ?
N1C Fe1C N2C C6C -167.0(3) . . . . ?
O1F Fe1C N2C C2C 159.9(2) . . . . ?
O1C Fe1C N2C C2C -77.0(2) . . . . ?
O2D Fe1C N2C C2C 4.9(6) . . . . ?
N3C Fe1C N2C C2C 72.7(2) . . . . ?
N1C Fe1C N2C C2C -4.3(2) . . . . ?
C13C N1C C7C C8C -150.9(3) . . . . ?
C1C N1C C7C C8C 84.2(3) . . . . ?
Fe1C N1C C7C C8C -35.0(3) . . . . ?
N1C C7C C8C N3C 34.7(4) . . . . ?
N1C C7C C8C C9C -148.3(3) . . . . ?
N3C C8C C9C C10C -0.2(5) . . . . ?
C7C C8C C9C C10C -177.0(3) . . . . ?
C8C C9C C10C C11C 1.0(5) . . . . ?
C9C C10C C11C C12C -0.6(6) . . . . ?
C10C C11C C12C N3C -0.6(6) . . . . ?
C11C C12C N3C C8C 1.5(5) . . . . ?
C11C C12C N3C Fe1C -166.3(3) . . . . ?
C9C C8C N3C C12C -1.0(5) . . . . ?
C7C C8C N3C C12C 176.0(3) . . . . ?
C9C C8C N3C Fe1C 167.7(3) . . . . ?
C7C C8C N3C Fe1C -15.3(4) . . . . ?
O1F Fe1C N3C C12C -10.6(3) . . . . ?
O1C Fe1C N3C C12C 174.7(2) . . . . ?
O2D Fe1C N3C C12C -105.9(3) . . . . ?
N2C Fe1C N3C C12C 86.1(3) . . . . ?
N1C Fe1C N3C C12C 164.5(3) . . . . ?
O1F Fe1C N3C C8C -178.5(2) . . . . ?
O1C Fe1C N3C C8C 6.7(4) . . . . ?
O2D Fe1C N3C C8C 86.2(2) . . . . ?
N2C Fe1C N3C C8C -81.9(2) . . . . ?
N1C Fe1C N3C C8C -3.4(2) . . . . ?
C7C N1C C13C C14C 154.5(3) . . . . ?
C1C N1C C13C C14C -79.5(3) . . . . ?
Fe1C N1C C13C C14C 36.7(3) . . . . ?
N1C C13C C14C O1C -18.2(4) . . . . ?
N1C C13C C14C O2C 162.3(3) . . . . ?
O2C C14C O1C Fe1C 165.6(3) . . . . ?
C13C C14C O1C Fe1C -13.8(4) . . . . ?
O1F Fe1C O1C C14C -156.9(2) . . . . ?
O2D Fe1C O1C C14C -64.4(2) . . . . ?
N3C Fe1C O1C C14C 16.9(3) . . . . ?
N2C Fe1C O1C C14C 102.8(2) . . . . ?
N1C Fe1C O1C C14C 27.1(2) . . . . ?
O1C C14C O2C Fe1B 178.1(2) . . . . ?
C13C C14C O2C Fe1B -2.5(5) . . . . ?
O1E Fe1B O2C C14C -48.5(3) . . . . ?
O1B Fe1B O2C C14C 42.4(3) . . . . ?
N2B Fe1B O2C C14C -168.1(3) . . . . ?
N3B Fe1B O2C C14C 154.0(4) . . . . ?
N1B Fe1B O2C C14C 115.4(3) . . . . ?
O2D C1D O1D Fe1A 9.3(6) . . . . ?
C2D C1D O1D Fe1A -169.4(3) . . . . ?
O1A Fe1A O1D C1D -163.1(3) . . . . ?
O2B Fe1A O1D C1D -68.7(3) . . . . ?
N3A Fe1A O1D C1D 103.0(3) . . . . ?
N2A Fe1A O1D C1D 22.2(4) . . . . ?
N1A Fe1A O1D C1D 143.4(4) . . . . ?
O1D C1D O2D Fe1C 159.1(2) . . . . ?
C2D C1D O2D Fe1C -22.2(5) . . . . ?
O1F Fe1C O2D C1D 61.6(3) . . . . ?
O1C Fe1C O2D C1D -60.3(3) . . . . ?
N3C Fe1C O2D C1D 149.5(3) . . . . ?
N2C Fe1C O2D C1D -143.4(4) . . . . ?
N1C Fe1C O2D C1D -134.3(3) . . . . ?
O2E C1E O1E Fe1B -8.8(7) . . . . ?
C2E C1E O1E Fe1B 178.2(3) . . . . ?
O2C Fe1B O1E C1E -80.8(3) . . . . ?
O1B Fe1B O1E C1E -172.7(3) . . . . ?
N2B Fe1B O1E C1E 12.8(4) . . . . ?
N3B Fe1B O1E C1E 93.5(3) . . . . ?
N1B Fe1B O1E C1E 155.8(3) . . . . ?
O2F C1F O1F Fe1C -9.1(5) . . . . ?
C2F C1F O1F Fe1C 169.6(2) . . . . ?
O1C Fe1C O1F C1F -25.3(3) . . . . ?
O2D Fe1C O1F C1F -111.6(2) . . . . ?
N3C Fe1C O1F C1F 157.8(3) . . . . ?
N2C Fe1C O1F C1F 73.9(3) . . . . ?
N1C Fe1C O1F C1F 141.1(3) . . . . ?
