#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:19:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179407 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330496.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_4330496
loop_
_publ_author_name
'Heaweon Park'
'Michael M. Bittner'
'Jacob S. Baus'
'Sergey V. Lindeman'
'Adam T. Fiedler'
_publ_contact_author_name
;
;
_publ_section_title
;
 Fe(II) Complexes That Mimic the Active Site Structure of Acetylacetone
 Dioxygenase: O2 and NO Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10279
_journal_page_last               10289
_journal_paper_doi               10.1021/ic3012712
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'0.5(C116 H128 B4 Fe6 N24 O20), 1.49(C4 H6 N2)'
_chemical_formula_sum            'C63.96 H72.94 B2 Fe3 N14.98 O10'
_chemical_formula_weight         1400.78
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-11
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8198(10)
_cell_length_b                   22.6357(16)
_cell_length_c                   19.1610(10)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0111
_cell_measurement_theta_min      3.4057
_cell_volume                     6861.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
  1 omega  -49.00   -7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000  -60.0000 42

  2 omega  -81.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   19.0000 -150.0000 121

  3 omega   63.00   90.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  150.0000 27

  4 omega   32.00   86.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000  150.0000 54

  5 omega  102.00  160.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   98.0000 -145.0000 58

  6 omega   39.00   94.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000  -90.0000 55

  7 omega   30.00   88.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  -30.0000 58

  8 omega   42.00   94.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000   90.0000 52

  9 omega -115.00  -62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000 -120.0000 53

 10 omega -117.00  -14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -37.0000  120.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0426956000
_diffrn_orient_matrix_UB_12      -0.0607129000
_diffrn_orient_matrix_UB_13      -0.0089184000
_diffrn_orient_matrix_UB_21      -0.0400755000
_diffrn_orient_matrix_UB_22      0.0210446000
_diffrn_orient_matrix_UB_23      -0.0689116000
_diffrn_orient_matrix_UB_31      0.0778123000
_diffrn_orient_matrix_UB_32      -0.0224688000
_diffrn_orient_matrix_UB_33      -0.0404303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22926
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.18
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    5.568
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             2918
_exptl_crystal_size_max          0.1452
_exptl_crystal_size_mid          0.0865
_exptl_crystal_size_min          0.0374
_refine_diff_density_max         2.137
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6955
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0781
_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)+(0.1247P)²+8.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                5088
_reflns_number_total             6955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012712_si_002_5.cif
_cod_data_source_block           5acacPhF3
_cod_database_code               4330496
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Fe3 (C7 H5 O2)4 (C15 H22 N6 B)2 O2'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, 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
Fe1 Fe 0.56231(6) 0.2500 0.16106(4) 0.0258(2) Uani 1 2 d S . .
Fe2 Fe 0.69058(6) 0.2500 -0.17613(5) 0.0270(2) Uani 1 2 d S . .
Fe3 Fe 0.62858(6) 0.2500 -0.00639(6) 0.0378(3) Uani 1 2 d S . .
O1 O 0.49500(18) 0.31484(14) 0.11413(15) 0.0326(7) Uani 1 1 d . E .
O2 O 0.5380(2) 0.31541(15) 0.00231(15) 0.0360(7) Uani 1 1 d . E .
O3 O 0.75868(18) 0.31513(13) -0.12933(15) 0.0318(7) Uani 1 1 d . . .
O4 O 0.7207(2) 0.31405(16) -0.01623(15) 0.0390(8) Uani 1 1 d . . .
O5 O 0.6463(2) 0.2500 0.0932(2) 0.0269(8) Uani 1 2 d S . .
O6 O 0.6085(2) 0.2500 -0.1063(2) 0.0291(9) Uani 1 2 d S . .
N1 N 0.4790(3) 0.2500 0.3073(3) 0.0310(11) Uani 1 2 d S . .
N2 N 0.4594(3) 0.2500 0.2385(3) 0.0283(11) Uani 1 2 d S . .
N3 N 0.6154(2) 0.30511(17) 0.29930(18) 0.0316(8) Uani 1 1 d . . .
N4 N 0.6183(2) 0.31385(17) 0.22836(17) 0.0295(8) Uani 1 1 d . . .
N5 N 0.7662(3) 0.2500 -0.3257(3) 0.0345(12) Uani 1 2 d S . .
N6 N 0.7899(3) 0.2500 -0.2559(3) 0.0302(11) Uani 1 2 d S . .
N7 N 0.6302(2) 0.3054(2) -0.31295(18) 0.0365(9) Uani 1 1 d . . .
N8 N 0.6323(2) 0.31378(18) -0.24234(18) 0.0320(8) Uani 1 1 d . . .
C1 C 0.4073(4) 0.2500 0.3460(3) 0.0393(15) Uani 1 2 d S . .
C2 C 0.3403(4) 0.2500 0.3011(4) 0.0428(16) Uani 1 2 d S . .
H2 H 0.2820 0.2500 0.3132 0.051 Uiso 1 2 calc SR . .
C3 C 0.3746(4) 0.2500 0.2335(4) 0.0346(14) Uani 1 2 d S . .
C4 C 0.6549(3) 0.3507(2) 0.3316(2) 0.0392(11) Uani 1 1 d . . .
C5 C 0.6835(3) 0.3886(2) 0.2813(3) 0.0415(11) Uani 1 1 d . . .
H5 H 0.7141 0.4242 0.2885 0.050 Uiso 1 1 calc R . .
C6 C 0.6587(3) 0.3646(2) 0.2172(2) 0.0342(10) Uani 1 1 d . . .
C7 C 0.4079(5) 0.2500 0.4249(4) 0.059(2) Uani 1 2 d S . .
H7A H 0.4372 0.2147 0.4418 0.088 Uiso 0.50 1 calc PR A -1
H7B H 0.3496 0.2500 0.4422 0.088 Uiso 0.50 1 calc PR A -1
H7C H 0.4372 0.2854 0.4418 0.088 Uiso 0.50 1 calc PR A -1
C8 C 0.3294(4) 0.2500 0.1658(4) 0.0476(18) Uani 1 2 d S . .
H8A H 0.3450 0.2854 0.1392 0.071 Uiso 0.50 1 calc PR B -1
H8B H 0.2683 0.2500 0.1741 0.071 Uiso 0.50 1 calc PR B -1
H8C H 0.3450 0.2147 0.1392 0.071 Uiso 0.50 1 calc PR B -1
C9 C 0.6625(4) 0.3545(3) 0.4094(2) 0.0487(13) Uani 1 1 d . . .
H9A H 0.6059 0.3555 0.4302 0.073 Uiso 1 1 calc R . .
H9B H 0.6932 0.3905 0.4220 0.073 Uiso 1 1 calc R . .
H9C H 0.6932 0.3200 0.4269 0.073 Uiso 1 1 calc R . .
C10 C 0.6712(4) 0.3891(2) 0.1457(3) 0.0503(14) Uani 1 1 d . . .
H10A H 0.7036 0.3609 0.1175 0.076 Uiso 1 1 calc R . .
H10B H 0.7021 0.4265 0.1487 0.076 Uiso 1 1 calc R . .
H10C H 0.6160 0.3960 0.1238 0.076 Uiso 1 1 calc R . .
C11 C 0.8359(4) 0.2500 -0.3656(4) 0.0441(17) Uani 1 2 d S . .
C12 C 0.9050(4) 0.2500 -0.3219(4) 0.054(2) Uani 1 2 d S . .
H12 H 0.9628 0.2500 -0.3353 0.065 Uiso 1 2 calc SR . .
C13 C 0.8735(4) 0.2500 -0.2549(4) 0.0411(16) Uani 1 2 d S . .
C14 C 0.5877(3) 0.3500(3) -0.3433(2) 0.0467(13) Uani 1 1 d . . .
C15 C 0.5603(4) 0.3882(3) -0.2921(3) 0.0529(15) Uani 1 1 d . . .
H15 H 0.5276 0.4230 -0.2981 0.063 Uiso 1 1 calc R . .
C16 C 0.5913(3) 0.3646(2) -0.2292(2) 0.0413(12) Uani 1 1 d . . .
C17 C 0.8333(5) 0.2500 -0.4439(4) 0.063(2) Uani 1 2 d S . .
H17A H 0.8035 0.2147 -0.4602 0.094 Uiso 0.50 1 calc PR C -1
H17B H 0.8911 0.2500 -0.4623 0.094 Uiso 0.50 1 calc PR C -1
H17C H 0.8035 0.2854 -0.4602 0.094 Uiso 0.50 1 calc PR C -1
C18 C 0.9215(5) 0.2500 -0.1879(4) 0.058(2) Uani 1 2 d S . .
H18A H 0.9068 0.2853 -0.1610 0.086 Uiso 0.50 1 calc PR D -1
H18B H 0.9823 0.2500 -0.1978 0.086 Uiso 0.50 1 calc PR D -1
H18C H 0.9068 0.2146 -0.1610 0.086 Uiso 0.50 1 calc PR D -1
C19 C 0.5730(4) 0.3535(3) -0.4210(3) 0.0648(18) Uani 1 1 d . . .
H19A H 0.6276 0.3548 -0.4452 0.097 Uiso 1 1 calc R . .
H19B H 0.5409 0.3894 -0.4318 0.097 Uiso 1 1 calc R . .
H19C H 0.5412 0.3188 -0.4364 0.097 Uiso 1 1 calc R . .
C20 C 0.5828(4) 0.3895(3) -0.1575(3) 0.0586(16) Uani 1 1 d . . .
H20A H 0.5528 0.3612 -0.1277 0.088 Uiso 1 1 calc R . .
H20B H 0.5508 0.4266 -0.1596 0.088 Uiso 1 1 calc R . .
H20C H 0.6390 0.3972 -0.1382 0.088 Uiso 1 1 calc R . .
C21 C 0.4964(3) 0.33549(19) 0.0527(2) 0.0291(9) Uani 1 1 d . . .
C22A C 0.4497(9) 0.3928(6) 0.0392(6) 0.037(4) Uiso 0.50 1 d PD E 1
C23A C 0.3821(7) 0.4085(5) 0.0803(7) 0.054(3) Uiso 0.50 1 d PD E 1
H23A H 0.3656 0.3833 0.1176 0.064 Uiso 0.50 1 calc PR E 1
C24A C 0.3369(8) 0.4611(6) 0.0685(8) 0.063(4) Uiso 0.50 1 d PD E 1
H24A H 0.2891 0.4704 0.0965 0.075 Uiso 0.50 1 calc PR E 1
C25A C 0.3619(9) 0.4992(6) 0.0162(6) 0.059(3) Uiso 0.50 1 d PD E 1
H25A H 0.3346 0.5362 0.0099 0.070 Uiso 0.50 1 calc PR E 1
C26A C 0.4253(9) 0.4829(6) -0.0254(7) 0.072(4) Uiso 0.50 1 d PD E 1
H26A H 0.4396 0.5076 -0.0638 0.086 Uiso 0.50 1 calc PR E 1
C27A C 0.4729(8) 0.4297(5) -0.0147(6) 0.060(3) Uiso 0.50 1 d PD E 1
H27A H 0.5193 0.4201 -0.0441 0.072 Uiso 0.50 1 calc PR E 1
C22B C 0.4349(9) 0.3858(6) 0.0440(6) 0.041(4) Uiso 0.50 1 d PD E 2
C23B C 0.4049(6) 0.4166(4) 0.1017(5) 0.033(2) Uiso 0.50 1 d PD E 2
H23B H 0.4192 0.4033 0.1473 0.039 Uiso 0.50 1 calc PR E 2
C24B C 0.3545(7) 0.4664(5) 0.0941(6) 0.048(3) Uiso 0.50 1 d PD E 2
H24B H 0.3345 0.4874 0.1338 0.058 Uiso 0.50 1 calc PR E 2
C25B C 0.3340(8) 0.4850(6) 0.0266(6) 0.050(3) Uiso 0.50 1 d PD E 2
H25B H 0.2976 0.5180 0.0201 0.060 Uiso 0.50 1 calc PR E 2
C26B C 0.3655(7) 0.4564(5) -0.0292(6) 0.058(3) Uiso 0.50 1 d PD E 2
H26B H 0.3520 0.4707 -0.0745 0.070 Uiso 0.50 1 calc PR E 2
C27B C 0.4183(7) 0.4054(5) -0.0234(5) 0.046(2) Uiso 0.50 1 d PD E 2
H27B H 0.4407 0.3859 -0.0633 0.055 Uiso 0.50 1 calc PR E 2
C28 C 0.7605(2) 0.33471(19) -0.0673(2) 0.0286(9) Uani 1 1 d . . .
C29 C 0.8143(3) 0.3883(2) -0.0552(3) 0.0388(11) Uani 1 1 d . . .
C30 C 0.8412(4) 0.4221(2) -0.1119(3) 0.0521(13) Uani 1 1 d . . .
H30 H 0.8282 0.4095 -0.1579 0.063 Uiso 1 1 calc R . .
C31 C 0.8863(4) 0.4733(3) -0.1020(4) 0.0625(16) Uani 1 1 d . . .
H31 H 0.9055 0.4957 -0.1408 0.075 Uiso 1 1 calc R . .
C32 C 0.9032(4) 0.4917(3) -0.0345(4) 0.0657(17) Uani 1 1 d . . .
H32 H 0.9329 0.5276 -0.0271 0.079 Uiso 1 1 calc R . .
C33 C 0.8779(4) 0.4588(4) 0.0216(4) 0.071(2) Uani 1 1 d . . .
H33 H 0.8917 0.4710 0.0676 0.085 Uiso 1 1 calc R . .
C34 C 0.8314(4) 0.4072(3) 0.0107(3) 0.0566(15) Uani 1 1 d . . .
H34 H 0.8116 0.3851 0.0495 0.068 Uiso 1 1 calc R . .
B1 B 0.5697(4) 0.2500 0.3285(3) 0.0202(12) Uani 1 2 d S . .
H1 H 0.5737 0.2500 0.3806 0.024 Uiso 1 2 calc SR . .
B2 B 0.6762(4) 0.2500 -0.3441(3) 0.0258(13) Uani 1 2 d S . .
H2A H 0.6700 0.2500 -0.3960 0.031 Uiso 1 2 calc SR . .
N1S N 0.8408(5) 0.4820(4) 0.2221(5) 0.085(3) Uani 0.756(11) 1 d P . .
C1S C 0.8943(6) 0.4459(4) 0.2202(5) 0.066(3) Uani 0.756(11) 1 d P . .
C2S C 0.9526(6) 0.4029(4) 0.2175(7) 0.097(5) Uani 0.756(11) 1 d P . .
H2SA H 0.9662 0.3942 0.1686 0.146 Uiso 0.756(11) 1 calc PR . .
H2SB H 0.9305 0.3673 0.2400 0.146 Uiso 0.756(11) 1 calc PR . .
H2SC H 1.0039 0.4159 0.2418 0.146 Uiso 0.756(11) 1 calc PR . .
N2S N 0.9064(4) 0.4805(3) -0.2811(3) 0.056(2) Uani 0.735(10) 1 d P . .
C3S C 0.8584(5) 0.4468(3) -0.2951(4) 0.050(2) Uani 0.735(10) 1 d P . .
C4S C 0.7954(6) 0.4022(4) -0.3127(6) 0.075(3) Uani 0.735(10) 1 d P . .
H4SA H 0.8020 0.3906 -0.3617 0.112 Uiso 0.735(10) 1 calc PR . .
H4SB H 0.7387 0.4184 -0.3054 0.112 Uiso 0.735(10) 1 calc PR . .
H4SC H 0.8032 0.3675 -0.2828 0.112 Uiso 0.735(10) 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 15 0 0.0187 1.0012 14.9985 -0.0002 -0.9533 0.2755 -0.2591
-1 -15 0 0.0187 -1.0012 -14.9985 0.0002 0.9533 -0.2755 0.2591
-7 -2 -9 0.0512 -7.0010 -1.9982 -9.0001 0.5005 0.8587 -0.1360
7 2 9 0.0512 7.0010 1.9982 9.0001 -0.5005 -0.8587 0.1360
-1 1 -12 0.0433 -1.0012 1.0015 -11.9999 0.0890 0.8881 0.3848
1 -1 12 0.0433 1.0012 -1.0015 11.9999 -0.0890 -0.8881 -0.3848
8 -5 -6 0.0558 7.9989 -4.9993 -5.9997 0.0155 -0.0123 0.9773
-8 5 6 0.0558 -7.9989 4.9993 5.9997 -0.0155 0.0123 -0.9773
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
O1 Fe1 O1 92.96(18) . 8_565
O1 Fe1 N2 84.88(12) . .
O1 Fe1 N2 84.88(12) 8_565 .
O1 Fe1 N4 89.76(14) 8_565 8_565
O1 Fe1 N4 168.48(13) . 8_565
O1 Fe1 N4 168.48(13) 8_565 .
O1 Fe1 N4 89.76(14) . .
O5 Fe1 O1 93.75(12) . .
O5 Fe1 O1 93.75(12) . 8_565
O5 Fe1 N2 178.00(18) . .
O5 Fe1 N4 97.24(13) . .
O5 Fe1 N4 97.24(13) . 8_565
N4 Fe1 N2 84.22(13) 8_565 .
N4 Fe1 N2 84.22(13) . .
N4 Fe1 N4 85.5(2) . 8_565
O3 Fe2 O3 92.89(18) . 8_565
O3 Fe2 N6 85.86(12) . .
O3 Fe2 N6 85.86(12) 8_565 .
O3 Fe2 N8 169.20(13) . 8_565
O3 Fe2 N8 90.04(14) 8_565 8_565
O3 Fe2 N8 169.20(13) 8_565 .
O3 Fe2 N8 90.04(14) . .
O6 Fe2 O3 93.00(12) . 8_565
O6 Fe2 O3 92.99(12) . .
O6 Fe2 N6 178.34(18) . .
O6 Fe2 N8 97.24(13) . 8_565
O6 Fe2 N8 97.23(13) . .
N8 Fe2 N6 83.98(14) 8_565 .
N8 Fe2 N6 83.98(14) . .
N8 Fe2 N8 85.3(2) . 8_565
O2 Fe3 O2 91.51(19) 8_565 .
O4 Fe3 O2 178.74(14) 8_565 .
O4 Fe3 O2 89.64(14) 8_565 8_565
O4 Fe3 O2 89.64(14) . .
O4 Fe3 O2 178.74(14) . 8_565
O4 Fe3 O4 89.2(2) 8_565 .
O5 Fe3 O2 91.20(12) . .
O5 Fe3 O2 91.20(12) . 8_565
O5 Fe3 O4 89.29(12) . 8_565
O5 Fe3 O4 89.29(12) . .
O5 Fe3 O6 178.96(17) . .
O6 Fe3 O2 88.07(12) . .
O6 Fe3 O2 88.07(12) . 8_565
O6 Fe3 O4 91.45(12) . 8_565
O6 Fe3 O4 91.45(12) . .
C21 O1 Fe1 132.2(3) . .
C21 O2 Fe3 133.3(3) . .
C28 O3 Fe2 132.7(3) . .
C28 O4 Fe3 133.4(3) . .
Fe1 O5 Fe3 126.0(2) . .
Fe2 O6 Fe3 126.5(2) . .
N2 N1 C1 109.9(5) . .
N2 N1 B1 119.0(4) . .
C1 N1 B1 131.1(5) . .
N1 N2 Fe1 119.1(4) . .
C3 N2 Fe1 133.5(4) . .
C3 N2 N1 107.3(5) . .
N4 N3 B1 119.3(4) . .
C4 N3 N4 109.0(4) . .
C4 N3 B1 131.7(4) . .
N3 N4 Fe1 119.1(3) . .
C6 N4 Fe1 133.4(3) . .
C6 N4 N3 107.4(3) . .
N6 N5 B2 119.6(4) . .
C11 N5 N6 109.0(5) . .
C11 N5 B2 131.4(6) . .
N5 N6 Fe2 118.6(4) . .
C13 N6 Fe2 134.9(5) . .
C13 N6 N5 106.5(5) . .
N8 N7 B2 118.5(4) . .
C14 N7 N8 109.6(4) . .
C14 N7 B2 131.9(4) . .
N7 N8 Fe2 120.4(3) . .
C16 N8 Fe2 132.6(3) . .
C16 N8 N7 107.0(4) . .
N1 C1 C2 107.8(6) . .
N1 C1 C7 122.8(6) . .
C2 C1 C7 129.4(6) . .
C1 C2 H2 126.9 . .
C1 C2 C3 106.3(6) . .
C3 C2 H2 126.9 . .
N2 C3 C2 108.7(6) . .
N2 C3 C8 123.0(6) . .
C2 C3 C8 128.4(6) . .
N3 C4 C5 108.0(4) . .
N3 C4 C9 122.3(5) . .
C5 C4 C9 129.7(5) . .
C4 C5 H5 126.8 . .
C4 C5 C6 106.4(4) . .
C6 C5 H5 126.8 . .
N4 C6 C5 109.2(4) . .
N4 C6 C10 122.1(4) . .
C5 C6 C10 128.7(5) . .
C1 C7 H7A 109.5 . .
C1 C7 H7B 109.5 . .
C1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 107.9(6) . .
N5 C11 C17 123.1(7) . .
C12 C11 C17 129.1(6) . .
C11 C12 H12 126.9 . .
C11 C12 C13 106.3(6) . .
C13 C12 H12 126.9 . .
N6 C13 C12 110.3(6) . .
N6 C13 C18 121.5(6) . .
C12 C13 C18 128.2(6) . .
N7 C14 C15 108.8(4) . .
N7 C14 C19 122.9(5) . .
C15 C14 C19 128.3(5) . .
C14 C15 H15 127.4 . .
C14 C15 C16 105.1(5) . .
C16 C15 H15 127.4 . .
N8 C16 C15 109.5(4) . .
N8 C16 C20 122.6(4) . .
C15 C16 C20 127.9(5) . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 C22A 117.8(5) . .
O1 C21 C22B 111.7(6) . .
O2 C21 O1 126.2(4) . .
O2 C21 C22A 115.8(5) . .
O2 C21 C22B 121.9(6) . .
C22B C21 C22A 11.3(8) . .
C23A C22A C21 120.2(10) . .
C23A C22A C27A 118.7(10) . .
C27A C22A C21 121.1(9) . .
C22A C23A H23A 119.2 . .
C22A C23A C24A 121.5(11) . .
C24A C23A H23A 119.2 . .
C23A C24A H24A 120.0 . .
C25A C24A C23A 120.0(11) . .
C25A C24A H24A 120.0 . .
C24A C25A H25A 120.8 . .
C26A C25A C24A 118.5(12) . .
C26A C25A H25A 120.8 . .
C25A C26A H26A 118.6 . .
C25A C26A C27A 122.8(12) . .
C27A C26A H26A 118.6 . .
C22A C27A C26A 118.4(11) . .
C22A C27A H27A 120.8 . .
C26A C27A H27A 120.8 . .
C23B C22B C21 120.7(9) . .
C27B C22B C21 117.7(9) . .
C27B C22B C23B 121.0(10) . .
C22B C23B H23B 119.4 . .
C24B C23B C22B 121.3(10) . .
C24B C23B H23B 119.4 . .
C23B C24B H24B 120.8 . .
C23B C24B C25B 118.3(10) . .
C25B C24B H24B 120.8 . .
C24B C25B H25B 119.9 . .
C26B C25B C24B 120.3(11) . .
C26B C25B H25B 119.9 . .
C25B C26B H26B 118.6 . .
C25B C26B C27B 122.9(11) . .
C27B C26B H26B 118.6 . .
C22B C27B C26B 116.1(10) . .
C22B C27B H27B 121.9 . .
C26B C27B H27B 121.9 . .
O3 C28 C29 116.1(4) . .
O4 C28 O3 126.1(4) . .
O4 C28 C29 117.8(4) . .
C30 C29 C28 119.8(4) . .
C34 C29 C28 120.6(5) . .
C34 C29 C30 119.4(5) . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.9(6) . .
C31 C30 H30 119.6 . .
C30 C31 H31 120.5 . .
C30 C31 C32 118.9(6) . .
C32 C31 H31 120.5 . .
C31 C32 H32 119.6 . .
C33 C32 C31 120.9(6) . .
C33 C32 H32 119.6 . .
C32 C33 H33 120.3 . .
C32 C33 C34 119.5(6) . .
C34 C33 H33 120.3 . .
C29 C34 C33 120.4(6) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
N1 B1 N3 110.6(3) . .
N1 B1 N3 110.6(3) . 8_565
N1 B1 H1 109.4 . .
N3 B1 N3 107.6(4) 8_565 .
N3 B1 H1 109.4 . .
N3 B1 H1 109.4 8_565 .
N5 B2 N7 111.0(3) . .
N5 B2 N7 111.0(3) . 8_565
N5 B2 H2A 109.5 . .
N7 B2 N7 106.3(4) 8_565 .
N7 B2 H2A 109.5 . .
N7 B2 H2A 109.5 8_565 .
N1S C1S C2S 177.5(9) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N2S C3S C4S 179.3(10) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.024(3) 8_565
Fe1 O1 2.024(3) .
Fe1 O5 1.859(4) .
Fe1 N2 2.203(5) .
Fe1 N4 2.130(4) 8_565
Fe1 N4 2.130(4) .
Fe2 O3 2.034(3) 8_565
Fe2 O3 2.034(3) .
Fe2 O6 1.864(4) .
Fe2 N6 2.192(5) .
Fe2 N8 2.132(4) .
Fe2 N8 2.132(4) 8_565
Fe3 O2 2.067(3) 8_565
Fe3 O2 2.067(3) .
Fe3 O4 2.065(3) .
Fe3 O4 2.065(3) 8_565
Fe3 O5 1.929(4) .
Fe3 O6 1.940(4) .
O1 C21 1.266(5) .
O2 C21 1.254(5) .
O3 C28 1.270(5) .
O4 C28 1.253(5) .
N1 N2 1.354(7) .
N1 C1 1.355(8) .
N1 B1 1.491(8) .
N2 C3 1.345(7) .
N3 N4 1.374(5) .
N3 C4 1.355(6) .
N3 B1 1.546(5) .
N4 C6 1.333(6) .
N5 N6 1.389(7) .
N5 C11 1.342(8) .
N5 B2 1.467(8) .
N6 C13 1.323(8) .
N7 N8 1.366(5) .
N7 C14 1.345(6) .
N7 B2 1.568(5) .
N8 C16 1.344(6) .
C1 C2 1.365(10) .
C1 C7 1.512(10) .
C2 H2 0.9500 .
C2 C3 1.404(9) .
C3 C8 1.482(9) .
C4 C5 1.368(7) .
C4 C9 1.499(6) .
C5 H5 0.9500 .
C5 C6 1.399(6) .
C6 C10 1.491(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.376(11) .
C11 C17 1.501(10) .
C12 H12 0.9500 .
C12 C13 1.378(10) .
C13 C18 1.490(10) .
C14 C15 1.377(8) .
C14 C19 1.509(6) .
C15 H15 0.9500 .
C15 C16 1.407(7) .
C16 C20 1.491(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22A 1.515(11) .
C21 C22B 1.507(12) .
C22A C23A 1.375(12) .
C22A C27A 1.379(14) .
C23A H23A 0.9500 .
C23A C24A 1.408(13) .
C24A H24A 0.9500 .
C24A C25A 1.381(14) .
C25A H25A 0.9500 .
C25A C26A 1.334(15) .
C26A H26A 0.9500 .
C26A C27A 1.436(15) .
C27A H27A 0.9500 .
C22B C23B 1.391(12) .
C22B C27B 1.391(13) .
C23B H23B 0.9500 .
C23B C24B 1.388(12) .
C24B H24B 0.9500 .
C24B C25B 1.399(13) .
C25B H25B 0.9500 .
C25B C26B 1.346(14) .
C26B H26B 0.9500 .
C26B C27B 1.430(14) .
C27B H27B 0.9500 .
C28 C29 1.501(6) .
C29 C30 1.394(7) .
C29 C34 1.359(7) .
C30 H30 0.9500 .
C30 C31 1.373(8) .
C31 H31 0.9500 .
C31 C32 1.384(9) .
C32 H32 0.9500 .
C32 C33 1.368(10) .
C33 H33 0.9500 .
C33 C34 1.397(9) .
C34 H34 0.9500 .
B1 N3 1.546(5) 8_565
B1 H1 1.0000 .
B2 N7 1.568(5) 8_565
B2 H2A 1.0000 .
N1S C1S 1.177(11) .
C1S C2S 1.342(12) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.110(10) .
C3S C4S 1.459(12) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
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_4
Fe1 O1 C21 O2 6.9(7) . .
Fe1 O1 C21 C22A -167.5(7) . .
Fe1 O1 C21 C22B -178.1(7) . .
Fe1 N2 C3 C2 180.0 . .
Fe1 N2 C3 C8 0.0 . .
Fe1 N4 C6 C5 -179.2(3) . .
Fe1 N4 C6 C10 1.7(7) . .
Fe2 O3 C28 O4 4.8(7) . .
Fe2 O3 C28 C29 -174.0(3) . .
Fe2 N6 C13 C12 180.0 . .
Fe2 N6 C13 C18 0.0 . .
Fe2 N8 C16 C15 -176.3(4) . .
Fe2 N8 C16 C20 3.8(8) . .
Fe3 O2 C21 O1 -7.3(7) . .
Fe3 O2 C21 C22A 167.2(7) . .
Fe3 O2 C21 C22B 178.1(7) . .
Fe3 O4 C28 O3 -8.0(7) . .
Fe3 O4 C28 C29 170.7(3) . .
O1 Fe1 O1 C21 -76.7(4) 8_565 .
O1 Fe1 O5 Fe3 46.61(9) 8_565 .
O1 Fe1 O5 Fe3 -46.61(9) . .
O1 Fe1 N2 N1 -133.28(9) . .
O1 Fe1 N2 N1 133.28(9) 8_565 .
O1 Fe1 N2 C3 -46.72(9) 8_565 .
O1 Fe1 N2 C3 46.72(9) . .
O1 Fe1 N4 N3 127.2(3) . .
O1 Fe1 N4 N3 23.5(9) 8_565 .
O1 Fe1 N4 C6 -156.3(6) 8_565 .
O1 Fe1 N4 C6 -52.5(4) . .
O1 C21 C22A C23A -26.4(15) . .
O1 C21 C22A C27A 154.6(10) . .
O1 C21 C22B C23B 20.2(15) . .
O1 C21 C22B C27B -168.3(10) . .
O2 Fe3 O2 C21 75.3(4) 8_565 .
O2 Fe3 O4 C28 54(6) 8_565 .
O2 Fe3 O4 C28 -101.7(4) . .
O2 Fe3 O5 Fe1 -45.77(10) 8_565 .
O2 Fe3 O5 Fe1 45.77(10) . .
O2 Fe3 O6 Fe2 134.21(10) . .
O2 Fe3 O6 Fe2 -134.21(10) 8_565 .
O2 C21 C22A C23A 158.6(10) . .
O2 C21 C22A C27A -20.4(15) . .
O2 C21 C22B C23B -164.4(10) . .
O2 C21 C22B C27B 7.1(16) . .
O3 Fe2 O3 C28 -73.7(4) 8_565 .
O3 Fe2 O6 Fe3 46.53(9) 8_565 .
O3 Fe2 O6 Fe3 -46.53(9) . .
O3 Fe2 N6 N5 133.40(9) 8_565 .
O3 Fe2 N6 N5 -133.40(9) . .
O3 Fe2 N6 C13 -46.60(9) 8_565 .
O3 Fe2 N6 C13 46.60(9) . .
O3 Fe2 N8 N7 23.7(10) 8_565 .
O3 Fe2 N8 N7 129.5(3) . .
O3 Fe2 N8 C16 -52.5(5) . .
O3 Fe2 N8 C16 -158.4(7) 8_565 .
O3 C28 C29 C30 16.0(7) . .
O3 C28 C29 C34 -169.5(5) . .
O4 Fe3 O2 C21 -105.2(4) . .
O4 Fe3 O2 C21 -129(6) 8_565 .
O4 Fe3 O4 C28 77.8(4) 8_565 .
O4 Fe3 O5 Fe1 -135.40(10) 8_565 .
O4 Fe3 O5 Fe1 135.40(10) . .
O4 Fe3 O6 Fe2 -44.62(10) 8_565 .
O4 Fe3 O6 Fe2 44.62(10) . .
O4 C28 C29 C30 -162.9(5) . .
O4 C28 C29 C34 11.7(7) . .
O5 Fe1 O1 C21 17.3(4) . .
O5 Fe1 N2 N1 180.000(4) . .
O5 Fe1 N2 C3 0.000(5) . .
O5 Fe1 N4 N3 -139.0(3) . .
O5 Fe1 N4 C6 41.2(4) . .
O5 Fe3 O2 C21 -15.9(4) . .
O5 Fe3 O4 C28 167.1(4) . .
O5 Fe3 O6 Fe2 180.000(3) . .
O6 Fe2 O3 C28 19.5(4) . .
O6 Fe2 N6 N5 180.000(6) . .
O6 Fe2 N6 C13 0.000(7) . .
O6 Fe2 N8 N7 -137.5(3) . .
O6 Fe2 N8 C16 40.5(5) . .
O6 Fe3 O2 C21 163.3(4) . .
O6 Fe3 O4 C28 -13.7(4) . .
O6 Fe3 O5 Fe1 0.000(4) . .
N1 N2 C3 C2 0.0 . .
N1 N2 C3 C8 180.0 . .
N1 C1 C2 C3 0.0 . .
N2 Fe1 O1 C21 -161.2(4) . .
N2 Fe1 O5 Fe3 0.000(2) . .
N2 Fe1 N4 N3 42.3(3) . .
N2 Fe1 N4 C6 -137.4(4) . .
N2 N1 C1 C2 0.0 . .
N2 N1 C1 C7 180.0 . .
N2 N1 B1 N3 59.5(3) . .
N2 N1 B1 N3 -59.5(3) . 8_565
N3 N4 C6 C5 1.0(5) . .
N3 N4 C6 C10 -178.0(5) . .
N3 C4 C5 C6 0.7(6) . .
N4 Fe1 O1 C21 179.9(6) 8_565 .
N4 Fe1 O1 C21 114.5(4) . .
N4 Fe1 O5 Fe3 -136.84(10) . .
N4 Fe1 O5 Fe3 136.84(10) 8_565 .
N4 Fe1 N2 N1 43.00(10) 8_565 .
N4 Fe1 N2 N1 -43.00(10) . .
N4 Fe1 N2 C3 -137.00(10) 8_565 .
N4 Fe1 N2 C3 137.00(10) . .
N4 Fe1 N4 N3 -42.3(4) 8_565 .
N4 Fe1 N4 C6 138.0(4) 8_565 .
N4 N3 C4 C5 -0.2(5) . .
N4 N3 C4 C9 179.8(4) . .
N4 N3 B1 N1 -60.0(5) . .
N4 N3 B1 N3 60.8(6) . 8_565
N5 N6 C13 C12 0.0 . .
N5 N6 C13 C18 180.0 . .
N5 C11 C12 C13 0.0 . .
N6 Fe2 O3 C28 -159.3(4) . .
N6 Fe2 O6 Fe3 0.000(3) . .
N6 Fe2 N8 N7 43.7(3) . .
N6 Fe2 N8 C16 -138.4(5) . .
N6 N5 C11 C12 0.0 . .
N6 N5 C11 C17 180.0 . .
N6 N5 B2 N7 -59.0(3) . 8_565
N6 N5 B2 N7 59.0(3) . .
N7 N8 C16 C15 1.8(6) . .
N7 N8 C16 C20 -178.0(5) . .
N7 C14 C15 C16 1.6(7) . .
N8 Fe2 O3 C28 116.7(4) . .
N8 Fe2 O3 C28 -179.3(7) 8_565 .
N8 Fe2 O6 Fe3 -136.95(11) . .
N8 Fe2 O6 Fe3 136.95(11) 8_565 .
N8 Fe2 N6 N5 -42.92(11) . .
N8 Fe2 N6 N5 42.92(11) 8_565 .
N8 Fe2 N6 C13 137.08(11) . .
N8 Fe2 N6 C13 -137.08(11) 8_565 .
N8 Fe2 N8 N7 -40.7(4) 8_565 .
N8 Fe2 N8 C16 137.2(4) 8_565 .
N8 N7 C14 C15 -0.6(6) . .
N8 N7 C14 C19 -179.2(5) . .
N8 N7 B2 N5 -58.2(5) . .
N8 N7 B2 N7 62.6(6) . 8_565
C1 N1 N2 Fe1 180.0 . .
C1 N1 N2 C3 0.0 . .
C1 N1 B1 N3 120.5(3) . 8_565
C1 N1 B1 N3 -120.5(3) . .
C1 C2 C3 N2 0.0 . .
C1 C2 C3 C8 180.0 . .
C4 N3 N4 Fe1 179.7(3) . .
C4 N3 N4 C6 -0.5(5) . .
C4 N3 B1 N1 118.6(5) . .
C4 N3 B1 N3 -120.6(5) . 8_565
C4 C5 C6 N4 -1.1(6) . .
C4 C5 C6 C10 177.9(5) . .
C7 C1 C2 C3 180.0 . .
C9 C4 C5 C6 -179.2(5) . .
C11 N5 N6 Fe2 180.0 . .
C11 N5 N6 C13 0.0 . .
C11 N5 B2 N7 -121.0(3) . .
C11 N5 B2 N7 121.0(3) . 8_565
C11 C12 C13 N6 0.0 . .
C11 C12 C13 C18 180.0 . .
C14 N7 N8 Fe2 177.7(3) . .
C14 N7 N8 C16 -0.8(5) . .
C14 N7 B2 N5 120.3(6) . .
C14 N7 B2 N7 -118.9(5) . 8_565
C14 C15 C16 N8 -2.1(7) . .
C14 C15 C16 C20 177.7(6) . .
C17 C11 C12 C13 180.0 . .
C19 C14 C15 C16 -179.9(6) . .
C21 C22A C23A C24A -179.1(12) . .
C21 C22A C27A C26A 179.0(11) . .
C21 C22B C23B C24B 174.0(10) . .
C21 C22B C27B C26B -174.8(10) . .
C22A C21 C22B C23B -104(5) . .
C22A C21 C22B C27B 67(4) . .
C22A C23A C24A C25A -2(2) . .
C23A C22A C27A C26A 0(2) . .
C23A C24A C25A C26A 5(2) . .
C24A C25A C26A C27A -5(2) . .
C25A C26A C27A C22A 3(2) . .
C27A C22A C23A C24A 0(2) . .
C22B C21 C22A C23A 34(3) . .
C22B C21 C22A C27A -145(5) . .
C22B C23B C24B C25B 0.3(19) . .
C23B C22B C27B C26B -3.3(19) . .
C23B C24B C25B C26B -3(2) . .
C24B C25B C26B C27B 2(2) . .
C25B C26B C27B C22B 0.9(19) . .
C27B C22B C23B C24B 3(2) . .
C28 C29 C30 C31 176.1(5) . .
C28 C29 C34 C33 -176.7(6) . .
C29 C30 C31 C32 -1.3(10) . .
C30 C29 C34 C33 -2.1(9) . .
C30 C31 C32 C33 1.9(11) . .
C31 C32 C33 C34 -2.5(11) . .
C32 C33 C34 C29 2.7(11) . .
C34 C29 C30 C31 1.5(9) . .
B1 N1 N2 Fe1 0.0 . .
B1 N1 N2 C3 180.0 . .
B1 N1 C1 C2 180.0 . .
B1 N1 C1 C7 0.000(1) . .
B1 N3 N4 Fe1 -1.4(5) . .
B1 N3 N4 C6 178.4(4) . .
B1 N3 C4 C5 -178.9(4) . .
B1 N3 C4 C9 1.1(8) . .
B2 N5 N6 Fe2 0.0 . .
B2 N5 N6 C13 180.0 . .
B2 N5 C11 C12 180.0 . .
B2 N5 C11 C17 0.000(1) . .
B2 N7 N8 Fe2 -3.5(5) . .
B2 N7 N8 C16 178.1(4) . .
B2 N7 C14 C15 -179.2(5) . .
B2 N7 C14 C19 2.2(9) . .
