#------------------------------------------------------------------------------
#$Date: 2015-09-04 21:16:43 +0300 (Fri, 04 Sep 2015) $
#$Revision: 154268 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124376.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_4124376
loop_
_publ_author_name
'Hernández Sánchez, Raúl'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Ligand Field Strength Mediates Electron Delocalization in Octahedral
 [((H)L)2Fe6(L')m](n+) Clusters.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11126
_journal_page_last               11143
_journal_paper_doi               10.1021/jacs.5b06453
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C88 H125 Fe6 N27'
_chemical_formula_weight         1896.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.496(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.345(3)
_cell_length_b                   20.716(5)
_cell_length_c                   29.732(7)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.509
_cell_measurement_theta_min      4.780
_cell_volume                     9190(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78026
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         1.409
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABDABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+227.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7166
_reflns_number_total             8324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06453_si_002.cif
_cod_data_source_block           zsl4
_cod_original_cell_volume        9191(4)
_cod_database_code               4124376
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2563(4) 0.3209(3) 0.5493(2) 0.0189(14) Uani 1 1 d . . . . .
H1A H 0.2791 0.2770 0.5479 0.028 Uiso 1 1 calc R U . . .
H1B H 0.1976 0.3250 0.5278 0.028 Uiso 1 1 calc R U . . .
H1C H 0.2504 0.3300 0.5808 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3221(4) 0.3695(3) 0.5360(2) 0.0130(12) Uani 1 1 d . . . . .
C3 C 0.2886(4) 0.4359(3) 0.5448(2) 0.0146(13) Uani 1 1 d . . . . .
H3A H 0.2254 0.4398 0.5275 0.017 Uiso 1 1 calc R U . . .
H3B H 0.2898 0.4396 0.5782 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3184(4) 0.3580(3) 0.4851(2) 0.0147(13) Uani 1 1 d . . . . .
H4A H 0.3310 0.3117 0.4810 0.018 Uiso 1 1 calc R U . . .
H4B H 0.2565 0.3666 0.4673 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4136(4) 0.3543(3) 0.5667(2) 0.0141(13) Uani 1 1 d . . . . .
H5A H 0.4090 0.3562 0.5993 0.017 Uiso 1 1 calc R U . . .
H5B H 0.4294 0.3094 0.5604 0.017 Uiso 1 1 calc R U . . .
C31 C 0.2942(4) 0.5495(3) 0.5382(2) 0.0121(12) Uani 1 1 d . . . . .
C32 C 0.2460(4) 0.5609(3) 0.5720(2) 0.0165(13) Uani 1 1 d . . . . .
H32 H 0.2407 0.5275 0.5931 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2057(4) 0.6203(3) 0.5750(2) 0.0183(14) Uani 1 1 d . . . . .
H33 H 0.1739 0.6273 0.5984 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2116(4) 0.6698(3) 0.5439(2) 0.0169(13) Uani 1 1 d . . . . .
H34 H 0.1812 0.7096 0.5449 0.020 Uiso 1 1 calc R U . . .
C35 C 0.2626(4) 0.6599(3) 0.5114(2) 0.0134(12) Uani 1 1 d . . . . .
H35 H 0.2694 0.6939 0.4911 0.016 Uiso 1 1 calc R U . . .
C36 C 0.3036(4) 0.6010(3) 0.5085(2) 0.0110(12) Uani 1 1 d . . . . .
C41 C 0.3751(4) 0.3747(3) 0.4188(2) 0.0135(13) Uani 1 1 d . . . . .
C42 C 0.3003(4) 0.3474(3) 0.3888(2) 0.0187(14) Uani 1 1 d . . . . .
H42 H 0.2462 0.3419 0.3987 0.022 Uiso 1 1 calc R U . . .
C43 C 0.3044(5) 0.3284(3) 0.3447(2) 0.0232(15) Uani 1 1 d . . . . .
H43 H 0.2536 0.3092 0.3247 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3827(5) 0.3372(4) 0.3295(2) 0.0250(16) Uani 1 1 d . . . . .
H44 H 0.3850 0.3247 0.2991 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4574(4) 0.3644(3) 0.3588(2) 0.0169(13) Uani 1 1 d . . . . .
H45 H 0.5110 0.3705 0.3485 0.020 Uiso 1 1 calc R U . . .
C46 C 0.4538(4) 0.3825(3) 0.4029(2) 0.0133(12) Uani 1 1 d . . . . .
C51 C 0.5662(4) 0.3796(3) 0.5960(2) 0.0137(13) Uani 1 1 d . . . . .
C52 C 0.5892(4) 0.3178(3) 0.6137(2) 0.0150(13) Uani 1 1 d . . . . .
H52 H 0.5506 0.2825 0.6026 0.018 Uiso 1 1 calc R U . . .
C53 C 0.6673(4) 0.3074(3) 0.6471(2) 0.0185(14) Uani 1 1 d . . . . .
H53 H 0.6828 0.2650 0.6584 0.022 Uiso 1 1 calc R U . . .
C54 C 0.7238(4) 0.3597(3) 0.6642(2) 0.0161(13) Uani 1 1 d . . . . .
H54 H 0.7762 0.3531 0.6881 0.019 Uiso 1 1 calc R U . . .
C55 C 0.7031(4) 0.4205(3) 0.6463(2) 0.0155(13) Uani 1 1 d . . . . .
H55 H 0.7420 0.4556 0.6573 0.019 Uiso 1 1 calc R U . . .
C56 C 0.6254(4) 0.4309(3) 0.6121(2) 0.0122(12) Uani 1 1 d . . . . .
C100 C 0.2455(4) 0.4861(3) 0.4388(2) 0.0155(13) Uani 1 1 d . . . . .
C200 C 0.5199(4) 0.3124(3) 0.4966(2) 0.0132(13) Uani 1 1 d . . . . .
C300 C 0.4414(4) 0.4912(3) 0.6196(2) 0.0179(14) Uani 1 1 d . . . . .
N3 N 0.3397(3) 0.4908(2) 0.53184(17) 0.0114(10) Uani 1 1 d . . . . .
N4 N 0.3806(3) 0.3969(2) 0.46480(17) 0.0107(10) Uani 1 1 d . . . . .
N5 N 0.4880(3) 0.3972(2) 0.56129(18) 0.0113(10) Uani 1 1 d . . . . .
N33 N 0.3591(3) 0.5867(2) 0.47839(17) 0.0096(10) Uani 1 1 d . . . . .
H33A H 0.3388 0.6090 0.4479 0.012 Uiso 1 1 calc R U . . .
N44 N 0.5252(3) 0.4119(2) 0.43490(17) 0.0118(10) Uani 1 1 d . . . . .
H44A H 0.5847 0.3945 0.4324 0.014 Uiso 1 1 calc R U . . .
N55 N 0.6003(3) 0.4907(2) 0.59030(17) 0.0114(10) Uani 1 1 d . . . . .
H55A H 0.6184 0.5279 0.6118 0.014 Uiso 1 1 calc R U . . .
N100 N 0.1717(4) 0.4794(3) 0.4194(2) 0.0194(12) Uani 1 1 d . . . . .
N200 N 0.5201(4) 0.2562(3) 0.4969(2) 0.0208(12) Uani 1 1 d . . . . .
N300 N 0.4171(5) 0.4938(3) 0.6535(2) 0.0342(15) Uani 1 1 d . . . . .
Fe1 Fe 0.37180(5) 0.49420(4) 0.47095(3) 0.0095(2) Uani 1 1 d . . . . .
Fe2 Fe 0.50915(6) 0.40634(4) 0.49730(3) 0.0091(2) Uani 1 1 d . . . . .
Fe3 Fe 0.47352(6) 0.49249(4) 0.56017(3) 0.0100(2) Uani 1 1 d . . . . .
N1T N 0.134(2) 0.5212(12) 0.2524(10) 0.053(5) Uani 0.48(2) 1 d D . P A 2
C1T C 0.117(5) 0.4799(15) 0.2759(17) 0.032(5) Uani 0.48(2) 1 d D . P A 2
C2T C 0.088(3) 0.432(3) 0.304(2) 0.041(8) Uani 0.48(2) 1 d D . P A 2
H2TA H 0.1058 0.3887 0.2956 0.062 Uiso 0.48(2) 1 calc R U P A 2
H2TB H 0.0232 0.4335 0.2998 0.062 Uiso 0.48(2) 1 calc R U P A 2
H2TC H 0.1168 0.4398 0.3369 0.062 Uiso 0.48(2) 1 calc R U P A 2
N1S N 0.1072(18) 0.5453(11) 0.2568(9) 0.053(5) Uani 0.52(2) 1 d D U P A 1
C1S C 0.109(4) 0.4982(13) 0.2782(15) 0.032(5) Uani 0.52(2) 1 d D U P A 1
C2S C 0.116(3) 0.438(2) 0.304(2) 0.041(8) Uani 0.52(2) 1 d D U P A 1
H2SA H 0.1468 0.4061 0.2886 0.062 Uiso 0.52(2) 1 calc R U P A 1
H2SB H 0.0561 0.4227 0.3040 0.062 Uiso 0.52(2) 1 calc R U P A 1
H2SC H 0.1506 0.4454 0.3354 0.062 Uiso 0.52(2) 1 calc R U P A 1
N2S N 0.4167(9) 0.2075(6) 0.6399(5) 0.039(2) Uani 0.527(8) 1 d D . P B 1
C3S C 0.4373(9) 0.1804(6) 0.6121(5) 0.030(2) Uani 0.527(8) 1 d D . P B 1
C4S C 0.4593(6) 0.1493(4) 0.5745(3) 0.043(2) Uani 0.527(8) 1 d D . P B 1
H4SA H 0.4092 0.1219 0.5590 0.065 Uiso 0.527(8) 1 calc R U P B 1
H4SB H 0.5127 0.1226 0.5855 0.065 Uiso 0.527(8) 1 calc R U P B 1
H4SC H 0.4714 0.1816 0.5527 0.065 Uiso 0.527(8) 1 calc R U P B 1
C9P C 0.5226(10) 0.2956(7) 0.7774(5) 0.027(3) Uani 0.5 1 d . U P C -1
H9PA H 0.4676 0.2783 0.7849 0.033 Uiso 0.5 1 calc R U P C -1
H9PB H 0.5656 0.3059 0.8069 0.033 Uiso 0.5 1 calc R U P C -1
C10P C 0.5631(12) 0.2438(7) 0.7521(6) 0.036(4) Uani 0.5 1 d . U P C -1
H10A H 0.5208 0.2331 0.7229 0.054 Uiso 0.5 1 calc R U P C -1
H10B H 0.5756 0.2051 0.7715 0.054 Uiso 0.5 1 calc R U P C -1
H10C H 0.6190 0.2599 0.7457 0.054 Uiso 0.5 1 calc R U P C -1
C11P C 0.4570(12) 0.4016(11) 0.7836(7) 0.021(4) Uani 0.5 1 d . U P C -1
H11A H 0.4129 0.3755 0.7952 0.025 Uiso 0.5 1 calc R U P C -1
H11B H 0.5055 0.4132 0.8106 0.025 Uiso 0.5 1 calc R U P C -1
C12P C 0.4114(11) 0.4629(7) 0.7639(5) 0.030(3) Uani 0.5 1 d . U P C -1
H12A H 0.3533 0.4526 0.7433 0.045 Uiso 0.5 1 calc R U P C -1
H12B H 0.4489 0.4854 0.7463 0.045 Uiso 0.5 1 calc R U P C -1
H12C H 0.4024 0.4906 0.7891 0.045 Uiso 0.5 1 calc R U P C -1
C13P C 0.4165(10) 0.3429(7) 0.7076(5) 0.024(3) Uani 0.5 1 d . U P C -1
H13A H 0.3997 0.3844 0.6914 0.029 Uiso 0.5 1 calc R U P C -1
H13B H 0.4367 0.3137 0.6856 0.029 Uiso 0.5 1 calc R U P C -1
C14P C 0.3298(11) 0.3130(9) 0.7185(6) 0.036(4) Uani 0.5 1 d . U P C -1
H14A H 0.2842 0.3073 0.6896 0.054 Uiso 0.5 1 calc R U P C -1
H14B H 0.3068 0.3419 0.7390 0.054 Uiso 0.5 1 calc R U P C -1
H14C H 0.3443 0.2710 0.7336 0.054 Uiso 0.5 1 calc R U P C -1
C15P C 0.5656(13) 0.3889(10) 0.7320(7) 0.023(4) Uani 0.5 1 d . U P C -1
H15P H 0.5569 0.4025 0.7008 0.028 Uiso 0.5 1 calc R U P C -1
C16P C 0.6507(11) 0.3997(9) 0.7686(6) 0.040(4) Uani 0.5 1 d . U P C -1
H16A H 0.6896 0.4296 0.7568 0.060 Uiso 0.5 1 calc R U P C -1
H16B H 0.6818 0.3585 0.7764 0.060 Uiso 0.5 1 calc R U P C -1
H16C H 0.6361 0.4182 0.7963 0.060 Uiso 0.5 1 calc R U P C -1
N2P N 0.5000 0.3559(4) 0.7500 0.0264(18) Uani 1 2 d S TU P . .
C1P C 0.4752(5) 0.1226(4) 0.4303(2) 0.0264(16) Uani 1 1 d . . . . .
H1PA H 0.4841 0.1668 0.4431 0.032 Uiso 1 1 calc R U . . .
H1PB H 0.4115 0.1112 0.4274 0.032 Uiso 1 1 calc R U . . .
C2P C 0.5316(5) 0.0773(4) 0.4644(3) 0.0302(17) Uani 1 1 d . . . . .
H2PA H 0.5242 0.0332 0.4521 0.045 Uiso 1 1 calc R U . . .
H2PB H 0.5128 0.0791 0.4937 0.045 Uiso 1 1 calc R U . . .
H2PC H 0.5947 0.0900 0.4696 0.045 Uiso 1 1 calc R U . . .
C3P C 0.5896(5) 0.1441(3) 0.3850(3) 0.0223(15) Uani 1 1 d . . . . .
H3PA H 0.6306 0.1145 0.4061 0.027 Uiso 1 1 calc R U . . .
H3PB H 0.6016 0.1393 0.3538 0.027 Uiso 1 1 calc R U . . .
C4P C 0.6114(5) 0.2130(3) 0.4014(3) 0.0265(16) Uani 1 1 d . . . . .
H4PA H 0.5721 0.2429 0.3804 0.040 Uiso 1 1 calc R U . . .
H4PB H 0.6740 0.2226 0.4016 0.040 Uiso 1 1 calc R U . . .
H4PC H 0.6020 0.2180 0.4327 0.040 Uiso 1 1 calc R U . . .
C5P C 0.4262(5) 0.1693(4) 0.3532(3) 0.0358(19) Uani 1 1 d . . . . .
H5PA H 0.3651 0.1523 0.3512 0.043 Uiso 1 1 calc R U . . .
H5PB H 0.4306 0.2116 0.3691 0.043 Uiso 1 1 calc R U . . .
C6P C 0.4382(8) 0.1798(5) 0.3047(3) 0.056(3) Uani 1 1 d . . . . .
H6PA H 0.4281 0.1391 0.2875 0.083 Uiso 1 1 calc R U . . .
H6PB H 0.4992 0.1951 0.3061 0.083 Uiso 1 1 calc R U . . .
H6PC H 0.3949 0.2121 0.2890 0.083 Uiso 1 1 calc R U . . .
C7P C 0.4833(5) 0.0555(3) 0.3618(3) 0.0251(16) Uani 1 1 d . . . . .
H7PA H 0.4908 0.0582 0.3296 0.030 Uiso 1 1 calc R U . . .
H7PB H 0.5324 0.0282 0.3795 0.030 Uiso 1 1 calc R U . . .
C8P C 0.3952(5) 0.0225(4) 0.3610(3) 0.038(2) Uani 1 1 d . . . . .
H8PA H 0.3938 -0.0196 0.3459 0.057 Uiso 1 1 calc R U . . .
H8PB H 0.3458 0.0493 0.3439 0.057 Uiso 1 1 calc R U . . .
H8PC H 0.3888 0.0166 0.3928 0.057 Uiso 1 1 calc R U . . .
N1P N 0.4933(4) 0.1233(3) 0.3826(2) 0.0204(12) Uani 1 1 d . . . . .
N3S N 0.1671(14) 0.6227(9) 0.7034(6) 0.060(3) Uani 0.488(9) 1 d D . P D 1
C5S C 0.2404(15) 0.6176(10) 0.7016(8) 0.044(3) Uani 0.488(9) 1 d D . P D 1
C6S C 0.3314(12) 0.6157(13) 0.6970(9) 0.051(4) Uani 0.488(9) 1 d D . P D 1
H6SA H 0.3395 0.6476 0.6739 0.077 Uiso 0.488(9) 1 calc R U P D 1
H6SB H 0.3450 0.5725 0.6870 0.077 Uiso 0.488(9) 1 calc R U P D 1
H6SC H 0.3719 0.6259 0.7268 0.077 Uiso 0.488(9) 1 calc R U P D 1
N3T N 0.3696(13) 0.7128(8) 0.7036(6) 0.060(3) Uani 0.512(9) 1 d D . P D 2
C5T C 0.3344(13) 0.6642(8) 0.7035(7) 0.044(3) Uani 0.512(9) 1 d D . P D 2
C6T C 0.2904(15) 0.6023(10) 0.7042(8) 0.051(4) Uani 0.512(9) 1 d D . P D 2
H6TA H 0.2929 0.5779 0.6763 0.077 Uiso 0.512(9) 1 calc R U P D 2
H6TB H 0.2277 0.6093 0.7052 0.077 Uiso 0.512(9) 1 calc R U P D 2
H6TC H 0.3209 0.5780 0.7317 0.077 Uiso 0.512(9) 1 calc R U P D 2
N2T N 0.5411(10) 0.1568(7) 0.6605(5) 0.039(2) Uani 0.473(8) 1 d D . P B 2
C3T C 0.5022(10) 0.1561(7) 0.6237(5) 0.030(2) Uani 0.473(8) 1 d D . P B 2
C4T C 0.4593(6) 0.1493(4) 0.5745(3) 0.043(2) Uani 0.473(8) 1 d D . P B 2
H4TA H 0.5035 0.1572 0.5561 0.065 Uiso 0.473(8) 1 calc R U P B 2
H4TB H 0.4103 0.1806 0.5660 0.065 Uiso 0.473(8) 1 calc R U P B 2
H4TC H 0.4353 0.1055 0.5685 0.065 Uiso 0.473(8) 1 calc R U P B 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'
Fe Fe 0.3463 0.8444 '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'
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
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 . .
C3 C2 C5 112.8(5) . .
C3 C2 C4 112.3(5) . .
C5 C2 C4 112.3(5) . .
C3 C2 C1 106.2(5) . .
C5 C2 C1 106.3(5) . .
C4 C2 C1 106.3(5) . .
N3 C3 C2 115.5(5) . .
N3 C3 H3A 108.4 . .
C2 C3 H3A 108.4 . .
N3 C3 H3B 108.4 . .
C2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
N4 C4 C2 116.3(5) . .
N4 C4 H4A 108.2 . .
C2 C4 H4A 108.2 . .
N4 C4 H4B 108.2 . .
C2 C4 H4B 108.2 . .
H4A C4 H4B 107.4 . .
N5 C5 C2 116.0(5) . .
N5 C5 H5A 108.3 . .
C2 C5 H5A 108.3 . .
N5 C5 H5B 108.3 . .
C2 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
C32 C31 C36 118.1(5) . .
C32 C31 N3 126.2(6) . .
C36 C31 N3 115.6(5) . .
C33 C32 C31 120.9(6) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 120.6(6) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 118.9(6) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C36 C35 C34 120.7(6) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 N33 125.4(5) . .
C35 C36 C31 120.7(5) . .
N33 C36 C31 113.9(5) . .
C42 C41 C46 118.3(6) . .
C42 C41 N4 126.7(6) . .
C46 C41 N4 115.0(5) . .
C43 C42 C41 120.4(6) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 120.2(7) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C45 C44 C43 120.0(6) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 119.8(6) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C41 121.2(6) . .
C45 C46 N44 124.2(6) . .
C41 C46 N44 114.5(5) . .
C52 C51 C56 118.6(6) . .
C52 C51 N5 126.7(6) . .
C56 C51 N5 114.6(5) . .
C53 C52 C51 120.8(6) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 119.8(6) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C55 C54 C53 119.8(6) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 120.5(6) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C55 C56 C51 120.4(6) . .
C55 C56 N55 124.6(6) . .
C51 C56 N55 115.0(5) . .
N100 C100 Fe1 177.8(6) . .
N200 C200 Fe2 174.9(5) . .
N300 C300 Fe3 174.7(6) . .
C31 N3 C3 108.2(4) . .
C31 N3 Fe1 108.8(4) . .
C3 N3 Fe1 121.6(4) . .
C31 N3 Fe3 114.0(4) . .
C3 N3 Fe3 116.8(4) . .
Fe1 N3 Fe3 86.31(19) . .
C41 N4 C4 108.5(5) . .
C41 N4 Fe2 109.1(4) . .
C4 N4 Fe2 121.0(4) . .
C41 N4 Fe1 114.5(4) . .
C4 N4 Fe1 116.1(4) . .
Fe2 N4 Fe1 86.43(19) . .
C51 N5 C5 107.7(5) . .
C51 N5 Fe3 109.7(4) . .
C5 N5 Fe3 120.8(4) . .
C51 N5 Fe2 114.3(4) . .
C5 N5 Fe2 117.1(4) . .
Fe3 N5 Fe2 86.17(19) . .
C36 N33 Fe1 111.9(4) . .
C36 N33 Fe2 118.0(4) . 5_666
Fe1 N33 Fe2 89.6(2) . 5_666
C36 N33 H33A 111.8 . .
Fe1 N33 H33A 111.8 . .
Fe2 N33 H33A 111.8 5_666 .
C46 N44 Fe2 111.7(4) . .
C46 N44 Fe3 118.2(4) . 5_666
Fe2 N44 Fe3 89.4(2) . 5_666
C46 N44 H44A 111.9 . .
Fe2 N44 H44A 111.9 . .
Fe3 N44 H44A 111.9 5_666 .
C56 N55 Fe3 111.5(4) . .
C56 N55 Fe1 117.8(4) . 5_666
Fe3 N55 Fe1 88.9(2) . 5_666
C56 N55 H55A 112.2 . .
Fe3 N55 H55A 112.2 . .
Fe1 N55 H55A 112.2 5_666 .
N33 Fe1 C100 91.5(2) . .
N33 Fe1 N3 83.0(2) . .
C100 Fe1 N3 90.8(2) . .
N33 Fe1 N55 89.9(2) . 5_666
C100 Fe1 N55 88.1(2) . 5_666
N3 Fe1 N55 172.8(2) . 5_666
N33 Fe1 N4 177.4(2) . .
C100 Fe1 N4 87.1(2) . .
N3 Fe1 N4 94.7(2) . .
N55 Fe1 N4 92.3(2) 5_666 .
N33 Fe1 Fe3 87.25(15) . .
C100 Fe1 Fe3 138.17(18) . .
N3 Fe1 Fe3 47.52(15) . .
N55 Fe1 Fe3 133.69(15) 5_666 .
N4 Fe1 Fe3 92.26(15) . .
N33 Fe1 Fe3 93.24(14) . 5_666
C100 Fe1 Fe3 132.59(18) . 5_666
N3 Fe1 Fe3 136.58(15) . 5_666
N55 Fe1 Fe3 44.84(14) 5_666 5_666
N4 Fe1 Fe3 89.34(14) . 5_666
Fe3 Fe1 Fe3 89.18(4) . 5_666
N33 Fe1 Fe2 135.13(15) . .
C100 Fe1 Fe2 133.35(18) . .
N3 Fe1 Fe2 93.05(15) . .
N55 Fe1 Fe2 92.91(15) 5_666 .
N4 Fe1 Fe2 46.20(14) . .
Fe3 Fe1 Fe2 59.49(3) . .
Fe3 Fe1 Fe2 60.01(3) 5_666 .
N33 Fe1 Fe2 45.84(14) . 5_666
C100 Fe1 Fe2 136.82(18) . 5_666
N3 Fe1 Fe2 89.99(14) . 5_666
N55 Fe1 Fe2 85.93(15) 5_666 5_666
N4 Fe1 Fe2 135.77(14) . 5_666
Fe3 Fe1 Fe2 59.96(3) . 5_666
Fe3 Fe1 Fe2 59.24(3) 5_666 5_666
Fe2 Fe1 Fe2 89.69(4) . 5_666
N44 Fe2 C200 91.1(2) . .
N44 Fe2 N33 89.9(2) . 5_666
C200 Fe2 N33 89.7(2) . 5_666
N44 Fe2 N4 82.7(2) . .
C200 Fe2 N4 88.5(2) . .
N33 Fe2 N4 172.4(2) 5_666 .
N44 Fe2 N5 177.3(2) . .
C200 Fe2 N5 87.1(2) . .
N33 Fe2 N5 92.2(2) 5_666 .
N4 Fe2 N5 95.1(2) . .
N44 Fe2 Fe3 135.19(15) . .
C200 Fe2 Fe3 133.57(18) . .
N33 Fe2 Fe3 93.01(14) 5_666 .
N4 Fe2 Fe3 93.60(14) . .
N5 Fe2 Fe3 46.50(14) . .
N44 Fe2 Fe3 46.08(15) . 5_666
C200 Fe2 Fe3 136.92(18) . 5_666
N33 Fe2 Fe3 86.15(14) 5_666 5_666
N4 Fe2 Fe3 90.12(14) . 5_666
N5 Fe2 Fe3 135.87(15) . 5_666
Fe3 Fe2 Fe3 89.49(4) . 5_666
N44 Fe2 Fe1 87.01(15) . .
C200 Fe2 Fe1 135.70(18) . .
N33 Fe2 Fe1 134.48(15) 5_666 .
N4 Fe2 Fe1 47.38(14) . .
N5 Fe2 Fe1 92.82(14) . .
Fe3 Fe2 Fe1 60.07(3) . .
Fe3 Fe2 Fe1 59.97(3) 5_666 .
N44 Fe2 Fe1 93.50(15) . 5_666
C200 Fe2 Fe1 133.96(18) . 5_666
N33 Fe2 Fe1 44.56(14) 5_666 5_666
N4 Fe2 Fe1 137.56(14) . 5_666
N5 Fe2 Fe1 89.23(15) . 5_666
Fe3 Fe2 Fe1 60.12(3) . 5_666
Fe3 Fe2 Fe1 59.61(3) 5_666 5_666
Fe1 Fe2 Fe1 90.31(4) . 5_666
C300 Fe3 N55 91.1(2) . .
C300 Fe3 N5 91.3(2) . .
N55 Fe3 N5 82.9(2) . .
C300 Fe3 N44 86.9(2) . 5_666
N55 Fe3 N44 89.6(2) . 5_666
N5 Fe3 N44 172.3(2) . 5_666
C300 Fe3 N3 86.0(2) . .
N55 Fe3 N3 176.5(2) . .
N5 Fe3 N3 95.1(2) . .
N44 Fe3 N3 92.3(2) 5_666 .
C300 Fe3 Fe2 138.41(19) . .
N55 Fe3 Fe2 87.93(15) . .
N5 Fe3 Fe2 47.33(15) . .
N44 Fe3 Fe2 134.61(15) 5_666 .
N3 Fe3 Fe2 92.83(14) . .
C300 Fe3 Fe1 132.2(2) . .
N55 Fe3 Fe1 136.69(15) . .
N5 Fe3 Fe1 93.73(15) . .
N44 Fe3 Fe1 92.98(15) 5_666 .
N3 Fe3 Fe1 46.17(14) . .
Fe2 Fe3 Fe1 60.44(3) . .
C300 Fe3 Fe1 136.7(2) . 5_666
N55 Fe3 Fe1 46.24(15) . 5_666
N5 Fe3 Fe1 90.20(14) . 5_666
N44 Fe3 Fe1 86.01(14) 5_666 5_666
N3 Fe3 Fe1 136.87(14) . 5_666
Fe2 Fe3 Fe1 60.64(3) . 5_666
Fe1 Fe3 Fe1 90.82(4) . 5_666
C300 Fe3 Fe2 131.00(19) . 5_666
N55 Fe3 Fe2 93.98(15) . 5_666
N5 Fe3 Fe2 137.71(15) . 5_666
N44 Fe3 Fe2 44.48(14) 5_666 5_666
N3 Fe3 Fe2 89.45(14) . 5_666
Fe2 Fe3 Fe2 90.51(4) . 5_666
Fe1 Fe3 Fe2 60.43(3) . 5_666
Fe1 Fe3 Fe2 60.02(3) 5_666 5_666
N1T C1T C2T 175(5) . .
C1T C2T H2TA 109.5 . .
C1T C2T H2TB 109.5 . .
H2TA C2T H2TB 109.5 . .
C1T C2T H2TC 109.5 . .
H2TA C2T H2TC 109.5 . .
H2TB C2T H2TC 109.5 . .
N1S C1S C2S 176(4) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N2S C3S C4S 175.7(17) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N2P C9P C10P 113.1(11) . .
N2P C9P H9PA 109.0 . .
C10P C9P H9PA 109.0 . .
N2P C9P H9PB 109.0 . .
C10P C9P H9PB 109.0 . .
H9PA C9P H9PB 107.8 . .
C9P C10P H10A 109.5 . .
C9P C10P H10B 109.5 . .
H10A C10P H10B 109.5 . .
C9P C10P H10C 109.5 . .
H10A C10P H10C 109.5 . .
H10B C10P H10C 109.5 . .
C12P C11P N2P 118.2(15) . .
C12P C11P H11A 107.8 . .
N2P C11P H11A 107.8 . .
C12P C11P H11B 107.8 . .
N2P C11P H11B 107.8 . .
H11A C11P H11B 107.1 . .
C11P C12P H12A 109.5 . .
C11P C12P H12B 109.5 . .
H12A C12P H12B 109.5 . .
C11P C12P H12C 109.5 . .
H12A C12P H12C 109.5 . .
H12B C12P H12C 109.5 . .
C14P C13P N2P 117.8(10) . .
C14P C13P H13A 107.9 . .
N2P C13P H13A 107.9 . .
C14P C13P H13B 107.9 . .
N2P C13P H13B 107.9 . .
H13A C13P H13B 107.2 . .
C13P C14P H14A 109.5 . .
C13P C14P H14B 109.5 . .
H14A C14P H14B 109.5 . .
C13P C14P H14C 109.5 . .
H14A C14P H14C 109.5 . .
H14B C14P H14C 109.5 . .
N2P C15P C16P 111.8(15) . .
N2P C15P H15P 124.1 . .
C16P C15P H15P 124.1 . .
C15P C16P H16A 109.5 . .
C15P C16P H16B 109.5 . .
H16A C16P H16B 109.5 . .
C15P C16P H16C 109.5 . .
H16A C16P H16C 109.5 . .
H16B C16P H16C 109.5 . .
C15P N2P C9P 121.0(10) . .
C15P N2P C13P 107.0(10) . .
C9P N2P C13P 109.4(9) . .
C15P N2P C11P 112.1(9) . .
C9P N2P C11P 103.3(11) . .
C13P N2P C11P 102.6(8) . .
C2P C1P N1P 116.0(6) . .
C2P C1P H1PA 108.3 . .
N1P C1P H1PA 108.3 . .
C2P C1P H1PB 108.3 . .
N1P C1P H1PB 108.3 . .
H1PA C1P H1PB 107.4 . .
C1P C2P H2PA 109.5 . .
C1P C2P H2PB 109.5 . .
H2PA C2P H2PB 109.5 . .
C1P C2P H2PC 109.5 . .
H2PA C2P H2PC 109.5 . .
H2PB C2P H2PC 109.5 . .
C4P C3P N1P 114.7(6) . .
C4P C3P H3PA 108.6 . .
N1P C3P H3PA 108.6 . .
C4P C3P H3PB 108.6 . .
N1P C3P H3PB 108.6 . .
H3PA C3P H3PB 107.6 . .
C3P C4P H4PA 109.5 . .
C3P C4P H4PB 109.5 . .
H4PA C4P H4PB 109.5 . .
C3P C4P H4PC 109.5 . .
H4PA C4P H4PC 109.5 . .
H4PB C4P H4PC 109.5 . .
C6P C5P N1P 115.0(7) . .
C6P C5P H5PA 108.5 . .
N1P C5P H5PA 108.5 . .
C6P C5P H5PB 108.5 . .
N1P C5P H5PB 108.5 . .
H5PA C5P H5PB 107.5 . .
C5P C6P H6PA 109.5 . .
C5P C6P H6PB 109.5 . .
H6PA C6P H6PB 109.5 . .
C5P C6P H6PC 109.5 . .
H6PA C6P H6PC 109.5 . .
H6PB C6P H6PC 109.5 . .
C8P C7P N1P 115.2(6) . .
C8P C7P H7PA 108.5 . .
N1P C7P H7PA 108.5 . .
C8P C7P H7PB 108.5 . .
N1P C7P H7PB 108.5 . .
H7PA C7P H7PB 107.5 . .
C7P C8P H8PA 109.5 . .
C7P C8P H8PB 109.5 . .
H8PA C8P H8PB 109.5 . .
C7P C8P H8PC 109.5 . .
H8PA C8P H8PC 109.5 . .
H8PB C8P H8PC 109.5 . .
C1P N1P C5P 107.4(5) . .
C1P N1P C3P 110.4(5) . .
C5P N1P C3P 111.6(6) . .
C1P N1P C7P 110.5(5) . .
C5P N1P C7P 110.6(6) . .
C3P N1P C7P 106.4(5) . .
N3S C5S C6S 175(2) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
N3T C5T C6T 179(2) . .
C5T C6T H6TA 109.5 . .
C5T C6T H6TB 109.5 . .
H6TA C6T H6TB 109.5 . .
C5T C6T H6TC 109.5 . .
H6TA C6T H6TC 109.5 . .
H6TB C6T H6TC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.540(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.514(8) .
C2 C5 1.517(9) .
C2 C4 1.520(9) .
C3 N3 1.482(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N4 1.481(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N5 1.485(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C31 C32 1.399(8) .
C31 C36 1.413(8) .
C31 N3 1.438(7) .
C32 C33 1.389(9) .
C32 H32 0.9500 .
C33 C34 1.399(9) .
C33 H33 0.9500 .
C34 C35 1.393(9) .
C34 H34 0.9500 .
C35 C36 1.386(8) .
C35 H35 0.9500 .
C36 N33 1.404(7) .
C41 C42 1.399(9) .
C41 C46 1.405(9) .
C41 N4 1.428(8) .
C42 C43 1.385(10) .
C42 H42 0.9500 .
C43 C44 1.389(10) .
C43 H43 0.9500 .
C44 C45 1.387(10) .
C44 H44 0.9500 .
C45 C46 1.375(9) .
C45 H45 0.9500 .
C46 N44 1.412(8) .
C51 C52 1.396(9) .
C51 C56 1.407(9) .
C51 N5 1.437(8) .
C52 C53 1.385(9) .
C52 H52 0.9500 .
C53 C54 1.408(9) .
C53 H53 0.9500 .
C54 C55 1.375(9) .
C54 H54 0.9500 .
C55 C56 1.391(9) .
C55 H55 0.9500 .
C56 N55 1.409(8) .
C100 N100 1.152(8) .
C100 Fe1 1.958(7) .
C200 N200 1.165(8) .
C200 Fe2 1.953(6) .
C300 N300 1.156(9) .
C300 Fe3 1.942(7) .
N3 Fe1 1.985(5) .
N3 Fe3 2.030(5) .
N4 Fe2 1.993(5) .
N4 Fe1 2.032(5) .
N5 Fe3 1.985(5) .
N5 Fe2 2.012(5) .
N33 Fe1 1.943(5) .
N33 Fe2 1.987(5) 5_666
N33 H33A 1.0000 .
N44 Fe2 1.931(5) .
N44 Fe3 1.985(5) 5_666
N44 H44A 1.0000 .
N55 Fe3 1.943(5) .
N55 Fe1 1.990(5) 5_666
N55 H55A 1.0000 .
Fe1 N55 1.990(5) 5_666
Fe1 Fe3 2.7464(13) .
Fe1 Fe3 2.7552(12) 5_666
Fe1 Fe2 2.7565(12) .
Fe1 Fe2 2.7693(13) 5_666
Fe2 N33 1.987(5) 5_666
Fe2 Fe3 2.7303(12) .
Fe2 Fe3 2.7561(12) 5_666
Fe2 Fe1 2.7692(12) 5_666
Fe3 N44 1.986(5) 5_666
Fe3 Fe1 2.7551(12) 5_666
Fe3 Fe2 2.7561(12) 5_666
N1T C1T 1.169(18) .
C1T C2T 1.45(2) .
C2T H2TA 0.9800 .
C2T H2TB 0.9800 .
C2T H2TC 0.9800 .
N1S C1S 1.162(17) .
C1S C2S 1.44(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.104(16) .
C3S C4S 1.398(16) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C9P N2P 1.488(16) .
C9P C10P 1.52(2) .
C9P H9PA 0.9900 .
C9P H9PB 0.9900 .
C10P H10A 0.9800 .
C10P H10B 0.9800 .
C10P H10C 0.9800 .
C11P C12P 1.50(3) .
C11P N2P 1.623(18) .
C11P H11A 0.9900 .
C11P H11B 0.9900 .
C12P H12A 0.9800 .
C12P H12B 0.9800 .
C12P H12C 0.9800 .
C13P C14P 1.57(2) .
C13P N2P 1.597(14) .
C13P H13A 0.9900 .
C13P H13B 0.9900 .
C14P H14A 0.9800 .
C14P H14B 0.9800 .
C14P H14C 0.9800 .
C15P N2P 1.42(2) .
C15P C16P 1.51(2) .
C15P H15P 0.9500 .
C16P H16A 0.9800 .
C16P H16B 0.9800 .
C16P H16C 0.9800 .
C1P C2P 1.498(11) .
C1P N1P 1.508(9) .
C1P H1PA 0.9900 .
C1P H1PB 0.9900 .
C2P H2PA 0.9800 .
C2P H2PB 0.9800 .
C2P H2PC 0.9800 .
C3P C4P 1.520(9) .
C3P N1P 1.525(8) .
C3P H3PA 0.9900 .
C3P H3PB 0.9900 .
C4P H4PA 0.9800 .
C4P H4PB 0.9800 .
C4P H4PC 0.9800 .
C5P C6P 1.512(13) .
C5P N1P 1.521(9) .
C5P H5PA 0.9900 .
C5P H5PB 0.9900 .
C6P H6PA 0.9800 .
C6P H6PB 0.9800 .
C6P H6PC 0.9800 .
C7P C8P 1.510(10) .
C7P N1P 1.528(9) .
C7P H7PA 0.9900 .
C7P H7PB 0.9900 .
C8P H8PA 0.9800 .
C8P H8PB 0.9800 .
C8P H8PC 0.9800 .
N3S C5S 1.14(2) .
C5S C6S 1.44(2) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
N3T C5T 1.142(19) .
C5T C6T 1.45(2) .
C6T H6TA 0.9800 .
C6T H6TB 0.9800 .
C6T H6TC 0.9800 .
N2T C3T 1.119(17) .
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_4
C5 C2 C3 N3 67.1(7) .
C4 C2 C3 N3 -61.0(7) .
C1 C2 C3 N3 -176.8(5) .
C3 C2 C4 N4 67.6(7) .
C5 C2 C4 N4 -60.8(7) .
C1 C2 C4 N4 -176.6(5) .
C3 C2 C5 N5 -61.5(7) .
C4 C2 C5 N5 66.7(7) .
C1 C2 C5 N5 -177.5(5) .
C36 C31 C32 C33 2.4(9) .
N3 C31 C32 C33 179.2(6) .
C31 C32 C33 C34 0.8(10) .
C32 C33 C34 C35 -3.5(10) .
C33 C34 C35 C36 2.9(9) .
C34 C35 C36 N33 -177.4(6) .
C34 C35 C36 C31 0.3(9) .
C32 C31 C36 C35 -3.0(9) .
N3 C31 C36 C35 179.9(5) .
C32 C31 C36 N33 175.0(5) .
N3 C31 C36 N33 -2.1(8) .
C46 C41 C42 C43 0.3(9) .
N4 C41 C42 C43 179.5(6) .
C41 C42 C43 C44 -1.0(10) .
C42 C43 C44 C45 0.9(10) .
C43 C44 C45 C46 0.0(10) .
C44 C45 C46 C41 -0.7(9) .
C44 C45 C46 N44 -178.4(6) .
C42 C41 C46 C45 0.5(9) .
N4 C41 C46 C45 -178.8(5) .
C42 C41 C46 N44 178.5(5) .
N4 C41 C46 N44 -0.8(8) .
C56 C51 C52 C53 1.6(9) .
N5 C51 C52 C53 179.6(6) .
C51 C52 C53 C54 1.2(9) .
C52 C53 C54 C55 -2.8(9) .
C53 C54 C55 C56 1.7(9) .
C54 C55 C56 C51 1.1(9) .
C54 C55 C56 N55 -177.2(6) .
C52 C51 C56 C55 -2.7(9) .
N5 C51 C56 C55 179.0(5) .
C52 C51 C56 N55 175.8(5) .
N5 C51 C56 N55 -2.4(7) .
C32 C31 N3 C3 32.9(8) .
C36 C31 N3 C3 -150.3(5) .
C32 C31 N3 Fe1 166.8(5) .
C36 C31 N3 Fe1 -16.3(6) .
C32 C31 N3 Fe3 -98.8(6) .
C36 C31 N3 Fe3 78.1(6) .
C2 C3 N3 C31 174.5(5) .
C2 C3 N3 Fe1 47.6(7) .
C2 C3 N3 Fe3 -55.4(6) .
C42 C41 N4 C4 29.7(8) .
C46 C41 N4 C4 -151.0(5) .
C42 C41 N4 Fe2 163.3(5) .
C46 C41 N4 Fe2 -17.4(6) .
C42 C41 N4 Fe1 -101.8(6) .
C46 C41 N4 Fe1 77.5(6) .
C2 C4 N4 C41 173.6(5) .
C2 C4 N4 Fe2 46.6(7) .
C2 C4 N4 Fe1 -55.8(6) .
C52 C51 N5 C5 33.2(8) .
C56 C51 N5 C5 -148.8(5) .
C52 C51 N5 Fe3 166.4(5) .
C56 C51 N5 Fe3 -15.6(6) .
C52 C51 N5 Fe2 -98.8(6) .
C56 C51 N5 Fe2 79.2(6) .
C2 C5 N5 C51 174.3(5) .
C2 C5 N5 Fe3 47.3(7) .
C2 C5 N5 Fe2 -55.3(6) .
C35 C36 N33 Fe1 -161.8(5) .
C31 C36 N33 Fe1 20.4(6) .
C35 C36 N33 Fe2 96.3(6) 5_666
C31 C36 N33 Fe2 -81.5(6) 5_666
C45 C46 N44 Fe2 -162.5(5) .
C41 C46 N44 Fe2 19.6(6) .
C45 C46 N44 Fe3 95.9(6) 5_666
C41 C46 N44 Fe3 -82.0(6) 5_666
C55 C56 N55 Fe3 -161.7(5) .
C51 C56 N55 Fe3 19.9(6) .
C55 C56 N55 Fe1 97.7(6) 5_666
C51 C56 N55 Fe1 -80.7(6) 5_666
C16P C15P N2P C9P -50(2) .
C16P C15P N2P C13P -176.0(14) .
C16P C15P N2P C11P 72.3(14) .
C10P C9P N2P C15P -54.7(18) .
C10P C9P N2P C13P 70.2(14) .
C10P C9P N2P C11P 178.9(13) .
C14P C13P N2P C15P -174.0(14) .
C14P C13P N2P C9P 53.3(15) .
C14P C13P N2P C11P -55.9(17) .
C12P C11P N2P C15P 58.6(15) .
C12P C11P N2P C9P -169.5(15) .
C12P C11P N2P C13P -55.8(17) .
C2P C1P N1P C5P 177.0(6) .
C2P C1P N1P C3P -61.1(8) .
C2P C1P N1P C7P 56.3(8) .
C6P C5P N1P C1P 176.0(7) .
C6P C5P N1P C3P 54.9(9) .
C6P C5P N1P C7P -63.4(9) .
C4P C3P N1P C1P -64.7(7) .
C4P C3P N1P C5P 54.6(8) .
C4P C3P N1P C7P 175.3(6) .
C8P C7P N1P C1P 53.8(8) .
C8P C7P N1P C5P -64.9(8) .
C8P C7P N1P C3P 173.7(6) .
