#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004220.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_7004220
loop_
_publ_author_name
'Tong, Lok H.'
'Wong, Yee-Lok'
'Pascu, Sofia I.'
'Dilworth, Jonathan R.'
_publ_section_title
;
 Synthesis, structures and catalytic properties of iron(iii) complexes
 with asymmetric N-capped tripodal NO3 ligands and a pentadentate N2O3
 ligand
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4784
_journal_page_last               4791
_journal_paper_doi               10.1039/b804414g
_journal_year                    2008
_chemical_formula_moiety         'C33 H40 Fe1 N3 O3'
_chemical_formula_sum            'C33 H40 Fe N3 O3'
_chemical_formula_weight         582.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-11-09
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 102.1568(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3141(2)
_cell_length_b                   10.76380(10)
_cell_length_c                   22.3380(3)
_cell_measurement_reflns_used    41442
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3129.48(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius (1997-2001). COLLECT.'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41442
_diffrn_reflns_theta_full        26.655
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         5.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0218
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000465
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.41 0.964 2.92
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0490
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4882
_reflns_number_total             7470
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.6863(13)
_cod_data_source_file            b804414g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C33 H40 Fe1 N3 O3'
_cod_database_code               7004220
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.239542(19) 0.01787(2) 0.431421(11) 0.0169 1.0000 Uani . . . . . .
O1 O 0.32422(11) 0.08115(13) 0.50549(6) 0.0256 1.0000 Uani . . . . . .
O2 O 0.11855(10) -0.07415(13) 0.41880(6) 0.0234 1.0000 Uani . . . . . .
O3 O 0.26652(10) 0.07559(12) 0.35750(6) 0.0221 1.0000 Uani . . . . . .
N1 N 0.15438(11) 0.18927(14) 0.44124(7) 0.0194 1.0000 Uani . . . . . .
N2 N 0.33121(12) -0.14220(15) 0.44312(7) 0.0221 1.0000 Uani . . . . . .
N3 N 0.43507(13) -0.28389(15) 0.49211(8) 0.0247 1.0000 Uani . . . . . .
C1 C 0.30590(15) 0.19665(18) 0.52190(8) 0.0231 1.0000 Uani . . . . . .
C2 C 0.36856(17) 0.2572(2) 0.57167(9) 0.0284 1.0000 Uani . . . . . .
C3 C 0.34834(18) 0.3795(2) 0.58521(9) 0.0310 1.0000 Uani . . . . . .
C4 C 0.26543(18) 0.4454(2) 0.55115(9) 0.0310 1.0000 Uani . . . . . .
C5 C 0.20167(17) 0.38406(19) 0.50212(9) 0.0269 1.0000 Uani . . . . . .
C6 C 0.22155(15) 0.26217(18) 0.48816(8) 0.0216 1.0000 Uani . . . . . .
C7 C 0.2426(2) 0.5771(2) 0.56743(11) 0.0431 1.0000 Uani . . . . . .
C8 C 0.01859(14) -0.04397(19) 0.40409(8) 0.0227 1.0000 Uani . . . . . .
C9 C -0.05405(15) -0.1275(2) 0.36969(9) 0.0261 1.0000 Uani . . . . . .
C10 C -0.15735(16) -0.0919(2) 0.35834(11) 0.0371 1.0000 Uani . . . . . .
C11 C -0.18916(17) 0.0206(3) 0.37865(13) 0.0446 1.0000 Uani . . . . . .
C12 C -0.11757(17) 0.1008(2) 0.41154(12) 0.0367 1.0000 Uani . . . . . .
C13 C -0.01377(15) 0.06975(19) 0.42492(9) 0.0261 1.0000 Uani . . . . . .
C14 C 0.06159(15) 0.15216(18) 0.46595(9) 0.0247 1.0000 Uani . . . . . .
C15 C -0.01993(16) -0.2510(2) 0.34687(9) 0.0306 1.0000 Uani . . . . . .
C16 C 0.03690(16) -0.3302(2) 0.40074(10) 0.0306 1.0000 Uani . . . . . .
C17 C 0.04932(18) -0.2264(2) 0.30104(10) 0.0374 1.0000 Uani . . . . . .
C18 C -0.11182(19) -0.3294(3) 0.31373(12) 0.0452 1.0000 Uani . . . . . .
C19 C 0.28063(13) 0.19269(17) 0.34079(8) 0.0192 1.0000 Uani . . . . . .
C20 C 0.35918(14) 0.22153(18) 0.30848(8) 0.0206 1.0000 Uani . . . . . .
C21 C 0.36980(15) 0.3458(2) 0.29302(9) 0.0267 1.0000 Uani . . . . . .
C22 C 0.30731(18) 0.4387(2) 0.30761(10) 0.0310 1.0000 Uani . . . . . .
C23 C 0.22942(16) 0.40874(19) 0.33757(9) 0.0269 1.0000 Uani . . . . . .
C24 C 0.21466(14) 0.28676(17) 0.35395(8) 0.0195 1.0000 Uani . . . . . .
C25 C 0.12411(14) 0.25217(18) 0.38101(8) 0.0212 1.0000 Uani . . . . . .
C26 C 0.42616(15) 0.11836(19) 0.28976(8) 0.0239 1.0000 Uani . . . . . .
C27 C 0.49216(17) 0.0561(2) 0.34664(10) 0.0336 1.0000 Uani . . . . . .
C28 C 0.35846(17) 0.0202(2) 0.25072(9) 0.0291 1.0000 Uani . . . . . .
C29 C 0.50045(18) 0.1701(2) 0.25174(11) 0.0349 1.0000 Uani . . . . . .
C30 C 0.31628(17) -0.2505(2) 0.41024(10) 0.0314 1.0000 Uani . . . . . .
C31 C 0.38001(17) -0.3388(2) 0.44035(10) 0.0336 1.0000 Uani . . . . . .
C32 C 0.40313(14) -0.16596(18) 0.49181(8) 0.0227 1.0000 Uani . . . . . .
C33 C 0.51236(17) -0.3428(2) 0.54011(10) 0.0316 1.0000 Uani . . . . . .
H21 H 0.4279 0.2123 0.5974 0.0336 1.0000 Uiso . . . . . .
H31 H 0.3946 0.4214 0.6205 0.0378 1.0000 Uiso . . . . . .
H51 H 0.1413 0.4286 0.4771 0.0331 1.0000 Uiso . . . . . .
H71 H 0.2958 0.6053 0.6034 0.0527 1.0000 Uiso . . . . . .
H72 H 0.1732 0.5803 0.5781 0.0527 1.0000 Uiso . . . . . .
H73 H 0.2432 0.6328 0.5317 0.0527 1.0000 Uiso . . . . . .
H101 H -0.2102 -0.1492 0.3347 0.0434 1.0000 Uiso . . . . . .
H111 H -0.2636 0.0431 0.3695 0.0529 1.0000 Uiso . . . . . .
H121 H -0.1404 0.1821 0.4259 0.0451 1.0000 Uiso . . . . . .
H141 H 0.0862 0.1075 0.5056 0.0314 1.0000 Uiso . . . . . .
H142 H 0.0247 0.2298 0.4735 0.0314 1.0000 Uiso . . . . . .
H161 H 0.0586 -0.4106 0.3849 0.0367 1.0000 Uiso . . . . . .
H162 H -0.0100 -0.3473 0.4294 0.0367 1.0000 Uiso . . . . . .
H163 H 0.0989 -0.2843 0.4230 0.0367 1.0000 Uiso . . . . . .
H171 H 0.0717 -0.3073 0.2861 0.0452 1.0000 Uiso . . . . . .
H172 H 0.1111 -0.1780 0.3217 0.0452 1.0000 Uiso . . . . . .
H173 H 0.0102 -0.1777 0.2655 0.0452 1.0000 Uiso . . . . . .
H181 H -0.0862 -0.4092 0.2995 0.0528 1.0000 Uiso . . . . . .
H182 H -0.1582 -0.3474 0.3425 0.0528 1.0000 Uiso . . . . . .
H183 H -0.1506 -0.2821 0.2776 0.0528 1.0000 Uiso . . . . . .
H211 H 0.4247 0.3684 0.2706 0.0330 1.0000 Uiso . . . . . .
H221 H 0.3183 0.5270 0.2966 0.0389 1.0000 Uiso . . . . . .
H231 H 0.1834 0.4756 0.3475 0.0332 1.0000 Uiso . . . . . .
H251 H 0.0854 0.3296 0.3864 0.0258 1.0000 Uiso . . . . . .
H252 H 0.0786 0.1951 0.3520 0.0258 1.0000 Uiso . . . . . .
H271 H 0.5351 -0.0107 0.3335 0.0407 1.0000 Uiso . . . . . .
H272 H 0.5379 0.1196 0.3713 0.0407 1.0000 Uiso . . . . . .
H273 H 0.4464 0.0189 0.3721 0.0407 1.0000 Uiso . . . . . .
H281 H 0.4029 -0.0463 0.2389 0.0358 1.0000 Uiso . . . . . .
H282 H 0.3108 -0.0172 0.2749 0.0358 1.0000 Uiso . . . . . .
H283 H 0.3175 0.0602 0.2130 0.0358 1.0000 Uiso . . . . . .
H291 H 0.5429 0.1007 0.2403 0.0447 1.0000 Uiso . . . . . .
H292 H 0.5466 0.2332 0.2764 0.0447 1.0000 Uiso . . . . . .
H293 H 0.4604 0.2099 0.2137 0.0447 1.0000 Uiso . . . . . .
H301 H 0.2663 -0.2625 0.3704 0.0355 1.0000 Uiso . . . . . .
H311 H 0.3858 -0.4269 0.4272 0.0381 1.0000 Uiso . . . . . .
H321 H 0.4306 -0.1037 0.5245 0.0270 1.0000 Uiso . . . . . .
H331 H 0.5399 -0.2803 0.5725 0.0361 1.0000 Uiso . . . . . .
H332 H 0.4802 -0.4130 0.5586 0.0361 1.0000 Uiso . . . . . .
H333 H 0.5697 -0.3752 0.5219 0.0361 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Fe1 . O2 . 130.67(6) yes
O1 . Fe1 . O3 . 117.15(6) yes
O2 . Fe1 . O3 . 111.37(6) yes
O1 . Fe1 . N1 . 80.68(6) yes
O2 . Fe1 . N1 . 90.77(6) yes
O3 . Fe1 . N1 . 90.47(6) yes
O1 . Fe1 . N2 . 87.90(6) yes
O2 . Fe1 . N2 . 92.53(6) yes
O3 . Fe1 . N2 . 99.69(6) yes
N1 . Fe1 . N2 . 167.32(6) yes
Fe1 . O1 . C1 . 117.36(12) yes
Fe1 . O2 . C8 . 133.67(13) yes
Fe1 . O3 . C19 . 128.59(11) yes
Fe1 . N1 . C6 . 105.80(11) yes
Fe1 . N1 . C14 . 107.05(11) yes
C6 . N1 . C14 . 107.78(14) yes
Fe1 . N1 . C25 . 109.84(11) yes
C6 . N1 . C25 . 114.53(15) yes
C14 . N1 . C25 . 111.44(14) yes
Fe1 . N2 . C30 . 128.16(13) yes
Fe1 . N2 . C32 . 124.54(13) yes
C30 . N2 . C32 . 106.04(16) yes
C31 . N3 . C32 . 107.03(16) yes
C31 . N3 . C33 . 126.96(17) yes
C32 . N3 . C33 . 125.99(17) yes
O1 . C1 . C2 . 122.60(18) yes
O1 . C1 . C6 . 119.53(17) yes
C2 . C1 . C6 . 117.87(18) yes
C1 . C2 . C3 . 120.2(2) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 119.9 no
C2 . C3 . C4 . 122.04(19) yes
C2 . C3 . H31 . 119.0 no
C4 . C3 . H31 . 119.0 no
C3 . C4 . C5 . 117.75(19) yes
C3 . C4 . C7 . 121.5(2) yes
C5 . C4 . C7 . 120.7(2) yes
C4 . C5 . C6 . 120.6(2) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.8 no
N1 . C6 . C1 . 114.62(16) yes
N1 . C6 . C5 . 123.67(18) yes
C1 . C6 . C5 . 121.57(19) yes
C4 . C7 . H71 . 109.5 no
C4 . C7 . H72 . 109.4 no
H71 . C7 . H72 . 109.4 no
C4 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.6 no
H72 . C7 . H73 . 109.4 no
O2 . C8 . C9 . 120.42(18) yes
O2 . C8 . C13 . 119.07(18) yes
C9 . C8 . C13 . 120.48(18) yes
C8 . C9 . C10 . 117.1(2) yes
C8 . C9 . C15 . 120.97(17) yes
C10 . C9 . C15 . 121.9(2) yes
C9 . C10 . C11 . 122.3(2) yes
C9 . C10 . H101 . 118.9 no
C11 . C10 . H101 . 118.8 no
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . C13 . 120.5(2) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.7 no
C8 . C13 . C12 . 119.8(2) yes
C8 . C13 . C14 . 120.29(17) yes
C12 . C13 . C14 . 119.71(19) yes
N1 . C14 . C13 . 115.28(15) yes
N1 . C14 . H141 . 108.1 no
C13 . C14 . H141 . 108.0 no
N1 . C14 . H142 . 108.0 no
C13 . C14 . H142 . 107.9 no
H141 . C14 . H142 . 109.5 no
C9 . C15 . C16 . 110.70(16) yes
C9 . C15 . C17 . 109.54(18) yes
C16 . C15 . C17 . 110.57(18) yes
C9 . C15 . C18 . 112.03(19) yes
C16 . C15 . C18 . 106.41(19) yes
C17 . C15 . C18 . 107.52(18) yes
C15 . C16 . H161 . 109.6 no
C15 . C16 . H162 . 109.4 no
H161 . C16 . H162 . 109.4 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.4 no
C15 . C17 . H171 . 109.6 no
C15 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.4 no
C15 . C18 . H181 . 109.5 no
C15 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.6 no
C15 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
O3 . C19 . C20 . 120.50(16) yes
O3 . C19 . C24 . 119.17(16) yes
C20 . C19 . C24 . 120.31(17) yes
C19 . C20 . C21 . 117.23(17) yes
C19 . C20 . C26 . 120.70(17) yes
C21 . C20 . C26 . 122.03(16) yes
C20 . C21 . C22 . 122.50(18) yes
C20 . C21 . H211 . 118.7 no
C22 . C21 . H211 . 118.8 no
C21 . C22 . C23 . 119.60(19) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.63(18) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.6 no
C19 . C24 . C23 . 119.67(16) yes
C19 . C24 . C25 . 119.51(16) yes
C23 . C24 . C25 . 120.65(16) yes
C24 . C25 . N1 . 112.93(14) yes
C24 . C25 . H251 . 108.6 no
N1 . C25 . H251 . 108.6 no
C24 . C25 . H252 . 108.6 no
N1 . C25 . H252 . 108.7 no
H251 . C25 . H252 . 109.4 no
C20 . C26 . C27 . 110.71(15) yes
C20 . C26 . C28 . 110.31(16) yes
C27 . C26 . C28 . 109.52(18) yes
C20 . C26 . C29 . 111.50(17) yes
C27 . C26 . C29 . 106.98(17) yes
C28 . C26 . C29 . 107.72(16) yes
C26 . C27 . H271 . 109.5 no
C26 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.4 no
H272 . C27 . H273 . 109.4 no
C26 . C28 . H281 . 109.5 no
C26 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.5 no
C26 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C26 . C29 . H291 . 109.5 no
C26 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.4 no
C26 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.4 no
H292 . C29 . H293 . 109.5 no
N2 . C30 . C31 . 109.02(18) yes
N2 . C30 . H301 . 125.5 no
C31 . C30 . H301 . 125.5 no
N3 . C31 . C30 . 106.55(18) yes
N3 . C31 . H311 . 126.7 no
C30 . C31 . H311 . 126.7 no
N3 . C32 . N2 . 111.36(17) yes
N3 . C32 . H321 . 124.3 no
N2 . C32 . H321 . 124.3 no
N3 . C33 . H331 . 109.5 no
N3 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
N3 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . O1 . 1.9202(13) yes
Fe1 . O2 . 1.8612(13) yes
Fe1 . O3 . 1.8686(13) yes
Fe1 . N1 . 2.2005(15) yes
Fe1 . N2 . 2.0957(16) yes
O1 . C1 . 1.333(2) yes
O2 . C8 . 1.342(2) yes
O3 . C19 . 1.339(2) yes
N1 . C6 . 1.456(2) yes
N1 . C14 . 1.509(2) yes
N1 . C25 . 1.484(2) yes
N2 . C30 . 1.370(3) yes
N2 . C32 . 1.314(2) yes
N3 . C31 . 1.366(3) yes
N3 . C32 . 1.338(3) yes
N3 . C33 . 1.465(2) yes
C1 . C2 . 1.402(3) yes
C1 . C6 . 1.404(3) yes
C2 . C3 . 1.389(3) yes
C2 . H21 . 0.999 no
C3 . C4 . 1.396(3) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.402(3) yes
C4 . C7 . 1.510(3) yes
C5 . C6 . 1.387(3) yes
C5 . H51 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.001 no
C7 . H73 . 0.999 no
C8 . C9 . 1.421(3) yes
C8 . C13 . 1.409(3) yes
C9 . C10 . 1.399(3) yes
C9 . C15 . 1.527(3) yes
C10 . C11 . 1.390(4) yes
C10 . H101 . 0.999 no
C11 . C12 . 1.378(4) yes
C11 . H111 . 0.999 no
C12 . C13 . 1.392(3) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.499(3) yes
C14 . H141 . 0.999 no
C14 . H142 . 1.001 no
C15 . C16 . 1.538(3) yes
C15 . C17 . 1.538(3) yes
C15 . C18 . 1.541(3) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.001 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 0.999 no
C18 . H183 . 1.001 no
C19 . C20 . 1.424(2) yes
C19 . C24 . 1.411(3) yes
C20 . C21 . 1.396(3) yes
C20 . C26 . 1.536(3) yes
C21 . C22 . 1.383(3) yes
C21 . H211 . 0.999 no
C22 . C23 . 1.386(3) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.388(3) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.505(2) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.538(3) yes
C26 . C28 . 1.536(3) yes
C26 . C29 . 1.537(3) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . H291 . 1.001 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . C31 . 1.355(3) yes
C30 . H301 . 1.001 no
C31 . H311 . 1.000 no
C32 . H321 . 1.002 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
