#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004219.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_7004219
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         'C48 H73 Fe1 N2 O3'
_chemical_formula_sum            'C48 H73 Fe N2 O3'
_chemical_formula_weight         781.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.7166(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4928(3)
_cell_length_b                   19.4211(4)
_cell_length_c                   16.9802(4)
_cell_measurement_reflns_used    40111
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4603.07(17)
_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 0.991
_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  0.053
_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            40111
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         5.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000515
_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:
3.45 -0.465 2.82
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0474
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0453
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7378
_reflns_number_total             10776
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.7962(10)
_cod_data_source_file            b804414g.txt
_cod_data_source_block           5
_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/n 1 '
_cod_original_formula_sum        'C48 H73 Fe1 N2 O3'
_cod_database_code               7004219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_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 0.409320(16) 0.146346(12) 0.413239(15) 0.0181 1.0000 Uani . . . . . .
O1 O 0.46400(9) 0.14015(7) 0.33453(8) 0.0258 1.0000 Uani . . . . . .
O2 O 0.30594(8) 0.20752(6) 0.37927(8) 0.0240 1.0000 Uani . . . . . .
O3 O 0.35689(8) 0.05693(6) 0.38445(8) 0.0239 1.0000 Uani . . . . . .
N1 N 0.51494(10) 0.23036(7) 0.48041(9) 0.0201 1.0000 Uani . . . . . .
N2 N 0.45079(10) 0.12169(7) 0.55259(9) 0.0196 1.0000 Uani . . . . . .
C1 C 0.51270(12) 0.18304(9) 0.30672(11) 0.0216 1.0000 Uani . . . . . .
C2 C 0.49933(12) 0.18243(9) 0.21853(11) 0.0221 1.0000 Uani . . . . . .
C3 C 0.55570(12) 0.22687(9) 0.19645(11) 0.0232 1.0000 Uani . . . . . .
C4 C 0.62431(12) 0.27179(9) 0.25554(11) 0.0228 1.0000 Uani . . . . . .
C5 C 0.63328(12) 0.27227(9) 0.34049(11) 0.0220 1.0000 Uani . . . . . .
C6 C 0.57945(12) 0.22808(9) 0.36663(11) 0.0216 1.0000 Uani . . . . . .
C7 C 0.60045(12) 0.22346(9) 0.46145(11) 0.0230 1.0000 Uani . . . . . .
C8 C 0.29886(12) 0.26367(9) 0.42237(11) 0.0216 1.0000 Uani . . . . . .
C9 C 0.21400(12) 0.27831(9) 0.43128(11) 0.0234 1.0000 Uani . . . . . .
C10 C 0.21496(12) 0.33541(9) 0.48178(12) 0.0247 1.0000 Uani . . . . . .
C11 C 0.29375(13) 0.37844(9) 0.52362(12) 0.0256 1.0000 Uani . . . . . .
C12 C 0.37510(12) 0.36411(9) 0.51079(12) 0.0253 1.0000 Uani . . . . . .
C13 C 0.37828(12) 0.30859(9) 0.46065(11) 0.0229 1.0000 Uani . . . . . .
C14 C 0.46588(12) 0.29715(9) 0.44501(12) 0.0234 1.0000 Uani . . . . . .
C15 C 0.31693(12) 0.01629(8) 0.42341(11) 0.0213 1.0000 Uani . . . . . .
C16 C 0.23171(12) -0.02154(9) 0.37347(11) 0.0228 1.0000 Uani . . . . . .
C17 C 0.19275(12) -0.05939(9) 0.42016(12) 0.0250 1.0000 Uani . . . . . .
C18 C 0.23307(12) -0.06355(9) 0.51169(12) 0.0242 1.0000 Uani . . . . . .
C19 C 0.31969(12) -0.02952(9) 0.55777(11) 0.0235 1.0000 Uani . . . . . .
C20 C 0.36157(12) 0.00970(8) 0.51502(11) 0.0215 1.0000 Uani . . . . . .
C21 C 0.45571(12) 0.04574(9) 0.56688(11) 0.0224 1.0000 Uani . . . . . .
C22 C 0.54913(12) 0.22546(9) 0.57661(11) 0.0224 1.0000 Uani . . . . . .
C23 C 0.54871(11) 0.15041(9) 0.60072(10) 0.0217 1.0000 Uani . . . . . .
C24 C 0.38570(12) 0.15094(9) 0.58702(11) 0.0237 1.0000 Uani . . . . . .
C25 C 0.42597(13) 0.13362(9) 0.15158(11) 0.0260 1.0000 Uani . . . . . .
C26 C 0.32493(14) 0.15294(12) 0.14093(14) 0.0377 1.0000 Uani . . . . . .
C27 C 0.44911(16) 0.05849(10) 0.18191(13) 0.0338 1.0000 Uani . . . . . .
C28 C 0.42548(16) 0.13894(11) 0.06108(12) 0.0353 1.0000 Uani . . . . . .
C29 C 0.68636(13) 0.31636(9) 0.22562(12) 0.0273 1.0000 Uani . . . . . .
C30 C 0.73730(16) 0.26954(11) 0.18568(15) 0.0397 1.0000 Uani . . . . . .
C31 C 0.62384(18) 0.36750(12) 0.15664(18) 0.0490 1.0000 Uani . . . . . .
C32 C 0.76509(18) 0.35436(13) 0.30147(16) 0.0476 1.0000 Uani . . . . . .
C33 C 0.12308(12) 0.23400(9) 0.38599(12) 0.0257 1.0000 Uani . . . . . .
C34 C 0.09322(14) 0.23323(11) 0.28677(13) 0.0330 1.0000 Uani . . . . . .
C35 C 0.03831(14) 0.26245(12) 0.39938(15) 0.0374 1.0000 Uani . . . . . .
C36 C 0.14055(14) 0.15989(10) 0.42086(12) 0.0303 1.0000 Uani . . . . . .
C37 C 0.29497(14) 0.43896(10) 0.58199(13) 0.0307 1.0000 Uani . . . . . .
C38 C 0.32064(18) 0.50539(11) 0.54776(17) 0.0438 1.0000 Uani . . . . . .
C39 C 0.37041(16) 0.42489(12) 0.67563(14) 0.0391 1.0000 Uani . . . . . .
C40 C 0.19775(16) 0.44899(12) 0.58438(17) 0.0454 1.0000 Uani . . . . . .
C41 C 0.18461(13) -0.02050(9) 0.27282(12) 0.0270 1.0000 Uani . . . . . .
C42 C 0.15584(14) 0.05340(11) 0.23911(13) 0.0343 1.0000 Uani . . . . . .
C43 C 0.25489(15) -0.04873(12) 0.23869(13) 0.0376 1.0000 Uani . . . . . .
C44 C 0.09385(15) -0.06500(11) 0.23363(13) 0.0389 1.0000 Uani . . . . . .
C45 C 0.17964(13) -0.10086(9) 0.55649(13) 0.0269 1.0000 Uani . . . . . .
C46 C 0.08813(14) -0.05990(11) 0.53898(15) 0.0365 1.0000 Uani . . . . . .
C47 C 0.23913(15) -0.10623(10) 0.65545(13) 0.0330 1.0000 Uani . . . . . .
C48 C 0.15138(14) -0.17386(10) 0.51904(14) 0.0313 1.0000 Uani . . . . . .
H31 H 0.5468 0.2269 0.1345 0.0291 1.0000 Uiso . . . . . .
H51 H 0.6793 0.3050 0.3839 0.0276 1.0000 Uiso . . . . . .
H71 H 0.6466 0.2610 0.4934 0.0290 1.0000 Uiso . . . . . .
H72 H 0.6307 0.1777 0.4839 0.0290 1.0000 Uiso . . . . . .
H101 H 0.1552 0.3461 0.4883 0.0305 1.0000 Uiso . . . . . .
H121 H 0.4325 0.3946 0.5384 0.0311 1.0000 Uiso . . . . . .
H141 H 0.5122 0.3354 0.4736 0.0302 1.0000 Uiso . . . . . .
H142 H 0.4460 0.2980 0.3806 0.0302 1.0000 Uiso . . . . . .
H171 H 0.1320 -0.0853 0.3861 0.0298 1.0000 Uiso . . . . . .
H191 H 0.3525 -0.0333 0.6229 0.0289 1.0000 Uiso . . . . . .
H211 H 0.4757 0.0368 0.6304 0.0261 1.0000 Uiso . . . . . .
H212 H 0.5047 0.0263 0.5495 0.0261 1.0000 Uiso . . . . . .
H221 H 0.6157 0.2443 0.6068 0.0274 1.0000 Uiso . . . . . .
H222 H 0.5056 0.2524 0.5947 0.0274 1.0000 Uiso . . . . . .
H231 H 0.5689 0.1465 0.6650 0.0258 1.0000 Uiso . . . . . .
H232 H 0.5944 0.1241 0.5848 0.0258 1.0000 Uiso . . . . . .
H241 H 0.3813 0.2020 0.5781 0.0304 1.0000 Uiso . . . . . .
H242 H 0.4112 0.1405 0.6508 0.0304 1.0000 Uiso . . . . . .
H243 H 0.3206 0.1301 0.5553 0.0304 1.0000 Uiso . . . . . .
H261 H 0.2767 0.1214 0.0974 0.0432 1.0000 Uiso . . . . . .
H262 H 0.3103 0.2016 0.1199 0.0432 1.0000 Uiso . . . . . .
H263 H 0.3223 0.1484 0.1985 0.0432 1.0000 Uiso . . . . . .
H271 H 0.4009 0.0273 0.1378 0.0406 1.0000 Uiso . . . . . .
H272 H 0.5146 0.0466 0.1881 0.0406 1.0000 Uiso . . . . . .
H273 H 0.4469 0.0527 0.2395 0.0406 1.0000 Uiso . . . . . .
H281 H 0.3769 0.1064 0.0198 0.0416 1.0000 Uiso . . . . . .
H282 H 0.4903 0.1268 0.0659 0.0416 1.0000 Uiso . . . . . .
H283 H 0.4089 0.1871 0.0386 0.0416 1.0000 Uiso . . . . . .
H301 H 0.7779 0.2983 0.1660 0.0537 1.0000 Uiso . . . . . .
H302 H 0.7787 0.2357 0.2306 0.0537 1.0000 Uiso . . . . . .
H303 H 0.6884 0.2442 0.1345 0.0537 1.0000 Uiso . . . . . .
H311 H 0.6648 0.3963 0.1375 0.0607 1.0000 Uiso . . . . . .
H312 H 0.5900 0.3979 0.1818 0.0607 1.0000 Uiso . . . . . .
H313 H 0.5756 0.3420 0.1052 0.0607 1.0000 Uiso . . . . . .
H321 H 0.8035 0.3826 0.2789 0.0604 1.0000 Uiso . . . . . .
H322 H 0.8078 0.3202 0.3450 0.0604 1.0000 Uiso . . . . . .
H323 H 0.7355 0.3852 0.3302 0.0604 1.0000 Uiso . . . . . .
H341 H 0.0342 0.2046 0.2570 0.0380 1.0000 Uiso . . . . . .
H342 H 0.0798 0.2813 0.2636 0.0380 1.0000 Uiso . . . . . .
H343 H 0.1462 0.2133 0.2754 0.0380 1.0000 Uiso . . . . . .
H351 H -0.0187 0.2321 0.3689 0.0458 1.0000 Uiso . . . . . .
H352 H 0.0552 0.2638 0.4633 0.0458 1.0000 Uiso . . . . . .
H353 H 0.0231 0.3100 0.3747 0.0458 1.0000 Uiso . . . . . .
H361 H 0.0806 0.1324 0.3904 0.0367 1.0000 Uiso . . . . . .
H362 H 0.1594 0.1603 0.4851 0.0367 1.0000 Uiso . . . . . .
H363 H 0.1931 0.1388 0.4097 0.0367 1.0000 Uiso . . . . . .
H381 H 0.3215 0.5449 0.5858 0.0559 1.0000 Uiso . . . . . .
H382 H 0.3853 0.5003 0.5487 0.0559 1.0000 Uiso . . . . . .
H383 H 0.2718 0.5141 0.4865 0.0559 1.0000 Uiso . . . . . .
H391 H 0.3717 0.4642 0.7142 0.0476 1.0000 Uiso . . . . . .
H392 H 0.4348 0.4199 0.6760 0.0476 1.0000 Uiso . . . . . .
H393 H 0.3538 0.3815 0.6976 0.0476 1.0000 Uiso . . . . . .
H401 H 0.2018 0.4889 0.6231 0.0578 1.0000 Uiso . . . . . .
H402 H 0.1809 0.4064 0.6077 0.0578 1.0000 Uiso . . . . . .
H403 H 0.1474 0.4583 0.5239 0.0578 1.0000 Uiso . . . . . .
H421 H 0.1254 0.0534 0.1737 0.0370 1.0000 Uiso . . . . . .
H422 H 0.2141 0.0833 0.2613 0.0370 1.0000 Uiso . . . . . .
H423 H 0.1093 0.0716 0.2603 0.0370 1.0000 Uiso . . . . . .
H431 H 0.2238 -0.0479 0.1733 0.0431 1.0000 Uiso . . . . . .
H432 H 0.3139 -0.0195 0.2611 0.0431 1.0000 Uiso . . . . . .
H433 H 0.2727 -0.0971 0.2595 0.0431 1.0000 Uiso . . . . . .
H441 H 0.0657 -0.0628 0.1684 0.0418 1.0000 Uiso . . . . . .
H442 H 0.1105 -0.1138 0.2532 0.0418 1.0000 Uiso . . . . . .
H443 H 0.0461 -0.0474 0.2538 0.0418 1.0000 Uiso . . . . . .
H461 H 0.0520 -0.0835 0.5678 0.0460 1.0000 Uiso . . . . . .
H462 H 0.1058 -0.0123 0.5632 0.0460 1.0000 Uiso . . . . . .
H463 H 0.0471 -0.0573 0.4746 0.0460 1.0000 Uiso . . . . . .
H471 H 0.2013 -0.1309 0.6818 0.0427 1.0000 Uiso . . . . . .
H472 H 0.2994 -0.1323 0.6682 0.0427 1.0000 Uiso . . . . . .
H473 H 0.2555 -0.0590 0.6811 0.0427 1.0000 Uiso . . . . . .
H481 H 0.1165 -0.1975 0.5490 0.0394 1.0000 Uiso . . . . . .
H482 H 0.2104 -0.2005 0.5288 0.0394 1.0000 Uiso . . . . . .
H483 H 0.1088 -0.1710 0.4549 0.0394 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 . 114.36(6) yes
O1 . Fe1 . O3 . 91.90(5) yes
O2 . Fe1 . O3 . 106.81(5) yes
O1 . Fe1 . N1 . 87.33(5) yes
O2 . Fe1 . N1 . 91.89(5) yes
O3 . Fe1 . N1 . 159.71(5) yes
O1 . Fe1 . N2 . 137.45(5) yes
O2 . Fe1 . N2 . 106.17(5) yes
O3 . Fe1 . N2 . 88.32(5) yes
N1 . Fe1 . N2 . 78.74(5) yes
Fe1 . O1 . C1 . 135.27(11) yes
Fe1 . O2 . C8 . 127.44(11) yes
Fe1 . O3 . C15 . 130.68(11) yes
Fe1 . N1 . C7 . 110.11(10) yes
Fe1 . N1 . C14 . 107.23(10) yes
C7 . N1 . C14 . 109.53(13) yes
Fe1 . N1 . C22 . 110.26(10) yes
C7 . N1 . C22 . 107.69(12) yes
C14 . N1 . C22 . 112.02(13) yes
Fe1 . N2 . C21 . 110.96(10) yes
Fe1 . N2 . C23 . 105.06(9) yes
C21 . N2 . C23 . 108.30(13) yes
Fe1 . N2 . C24 . 113.99(10) yes
C21 . N2 . C24 . 108.10(13) yes
C23 . N2 . C24 . 110.30(13) yes
O1 . C1 . C2 . 121.30(15) yes
O1 . C1 . C6 . 118.96(15) yes
C2 . C1 . C6 . 119.72(15) yes
C1 . C2 . C3 . 117.25(15) yes
C1 . C2 . C25 . 120.53(15) yes
C3 . C2 . C25 . 122.22(15) yes
C2 . C3 . C4 . 124.23(15) yes
C2 . C3 . H31 . 117.9 no
C4 . C3 . H31 . 117.9 no
C3 . C4 . C5 . 116.75(15) yes
C3 . C4 . C29 . 120.17(15) yes
C5 . C4 . C29 . 123.07(15) yes
C4 . C5 . C6 . 121.46(16) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.3 no
C1 . C6 . C5 . 120.54(15) yes
C1 . C6 . C7 . 119.39(15) yes
C5 . C6 . C7 . 119.76(15) yes
C6 . C7 . N1 . 115.14(13) yes
C6 . C7 . H71 . 108.0 no
N1 . C7 . H71 . 108.0 no
C6 . C7 . H72 . 108.0 no
N1 . C7 . H72 . 108.0 no
H71 . C7 . H72 . 109.5 no
O2 . C8 . C9 . 121.33(15) yes
O2 . C8 . C13 . 119.34(14) yes
C9 . C8 . C13 . 119.32(16) yes
C8 . C9 . C10 . 117.49(16) yes
C8 . C9 . C33 . 121.63(15) yes
C10 . C9 . C33 . 120.87(15) yes
C9 . C10 . C11 . 124.23(16) yes
C9 . C10 . H101 . 117.9 no
C11 . C10 . H101 . 117.9 no
C10 . C11 . C12 . 116.82(16) yes
C10 . C11 . C37 . 123.52(16) yes
C12 . C11 . C37 . 119.67(16) yes
C11 . C12 . C13 . 121.67(16) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 119.2 no
C8 . C13 . C12 . 120.35(15) yes
C8 . C13 . C14 . 119.85(15) yes
C12 . C13 . C14 . 119.78(15) yes
C13 . C14 . N1 . 113.41(13) yes
C13 . C14 . H141 . 108.5 no
N1 . C14 . H141 . 108.5 no
C13 . C14 . H142 . 108.5 no
N1 . C14 . H142 . 108.5 no
H141 . C14 . H142 . 109.5 no
O3 . C15 . C16 . 121.10(15) yes
O3 . C15 . C20 . 119.21(15) yes
C16 . C15 . C20 . 119.67(15) yes
C15 . C16 . C17 . 116.80(15) yes
C15 . C16 . C41 . 121.62(15) yes
C17 . C16 . C41 . 121.59(15) yes
C16 . C17 . C18 . 124.39(16) yes
C16 . C17 . H171 . 117.8 no
C18 . C17 . H171 . 117.8 no
C17 . C18 . C19 . 116.89(15) yes
C17 . C18 . C45 . 120.10(15) yes
C19 . C18 . C45 . 122.92(16) yes
C18 . C19 . C20 . 121.36(16) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 119.3 no
C15 . C20 . C19 . 120.63(15) yes
C15 . C20 . C21 . 119.32(15) yes
C19 . C20 . C21 . 120.05(15) yes
C20 . C21 . N2 . 113.30(13) yes
C20 . C21 . H211 . 108.5 no
N2 . C21 . H211 . 108.5 no
C20 . C21 . H212 . 108.5 no
N2 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 109.5 no
N1 . C22 . C23 . 108.51(13) yes
N1 . C22 . H221 . 109.7 no
C23 . C22 . H221 . 109.7 no
N1 . C22 . H222 . 109.7 no
C23 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . N2 . 109.63(13) yes
C22 . C23 . H231 . 109.4 no
N2 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.4 no
N2 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.5 no
N2 . C24 . H241 . 109.5 no
N2 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
N2 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C2 . C25 . C26 . 108.90(15) yes
C2 . C25 . C27 . 110.35(15) yes
C26 . C25 . C27 . 110.34(16) yes
C2 . C25 . C28 . 112.29(15) yes
C26 . C25 . C28 . 107.58(16) yes
C27 . C25 . C28 . 107.34(15) yes
C25 . C26 . H261 . 109.5 no
C25 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 109.5 no
C25 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C25 . C28 . H281 . 109.5 no
C25 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.5 no
C25 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C4 . C29 . C30 . 109.07(15) yes
C4 . C29 . C31 . 110.02(16) yes
C30 . C29 . C31 . 108.86(17) yes
C4 . C29 . C32 . 112.30(15) yes
C30 . C29 . C32 . 106.41(17) yes
C31 . C29 . C32 . 110.07(19) yes
C29 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C29 . C31 . H311 . 109.5 no
C29 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
C29 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C29 . C32 . H321 . 109.5 no
C29 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
C29 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C9 . C33 . C34 . 109.07(14) yes
C9 . C33 . C35 . 112.44(15) yes
C34 . C33 . C35 . 107.22(16) yes
C9 . C33 . C36 . 111.16(14) yes
C34 . C33 . C36 . 109.36(15) yes
C35 . C33 . C36 . 107.47(15) yes
C33 . C34 . H341 . 109.5 no
C33 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C35 . H351 . 109.5 no
C33 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C33 . C36 . H361 . 109.5 no
C33 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C33 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C11 . C37 . C38 . 109.39(16) yes
C11 . C37 . C39 . 108.88(16) yes
C38 . C37 . C39 . 109.61(18) yes
C11 . C37 . C40 . 112.16(16) yes
C38 . C37 . C40 . 108.73(17) yes
C39 . C37 . C40 . 108.04(17) yes
C37 . C38 . H381 . 109.5 no
C37 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.5 no
C37 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 109.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C37 . C40 . H401 . 109.5 no
C37 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.5 no
C37 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C16 . C41 . C42 . 110.28(15) yes
C16 . C41 . C43 . 109.95(15) yes
C42 . C41 . C43 . 109.30(16) yes
C16 . C41 . C44 . 112.18(16) yes
C42 . C41 . C44 . 107.53(16) yes
C43 . C41 . C44 . 107.51(16) yes
C41 . C42 . H421 . 109.5 no
C41 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 109.5 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C41 . C43 . H431 . 109.5 no
C41 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 109.5 no
C41 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C41 . C44 . H441 . 109.5 no
C41 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C41 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C18 . C45 . C46 . 108.15(15) yes
C18 . C45 . C47 . 112.38(15) yes
C46 . C45 . C47 . 108.24(16) yes
C18 . C45 . C48 . 110.48(15) yes
C46 . C45 . C48 . 108.90(15) yes
C47 . C45 . C48 . 108.61(15) yes
C45 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C45 . C48 . H481 . 109.5 no
C45 . C48 . H482 . 109.5 no
H481 . C48 . H482 . 109.5 no
C45 . C48 . H483 . 109.5 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 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 . 1.8712(12) yes
Fe1 . O2 . 1.8728(12) yes
Fe1 . O3 . 1.8895(12) yes
Fe1 . N1 . 2.2407(14) yes
Fe1 . N2 . 2.2185(14) yes
O1 . C1 . 1.340(2) yes
O2 . C8 . 1.344(2) yes
O3 . C15 . 1.341(2) yes
N1 . C7 . 1.499(2) yes
N1 . C14 . 1.492(2) yes
N1 . C22 . 1.486(2) yes
N2 . C21 . 1.491(2) yes
N2 . C23 . 1.485(2) yes
N2 . C24 . 1.481(2) yes
C1 . C2 . 1.420(2) yes
C1 . C6 . 1.399(2) yes
C2 . C3 . 1.390(2) yes
C2 . C25 . 1.537(2) yes
C3 . C4 . 1.404(2) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.388(2) yes
C4 . C29 . 1.535(2) yes
C5 . C6 . 1.397(2) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.500(2) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.416(2) yes
C8 . C13 . 1.415(2) yes
C9 . C10 . 1.398(2) yes
C9 . C33 . 1.541(2) yes
C10 . C11 . 1.393(3) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.397(2) yes
C11 . C37 . 1.532(3) yes
C12 . C13 . 1.388(2) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.508(2) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.425(2) yes
C15 . C20 . 1.407(2) yes
C16 . C17 . 1.396(2) yes
C16 . C41 . 1.540(2) yes
C17 . C18 . 1.404(3) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.392(2) yes
C18 . C45 . 1.528(2) yes
C19 . C20 . 1.392(2) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.509(2) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . C23 . 1.515(2) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . C26 . 1.542(3) yes
C25 . C27 . 1.537(3) yes
C25 . C28 . 1.537(2) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
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 . C30 . 1.541(3) yes
C29 . C31 . 1.520(3) yes
C29 . C32 . 1.526(3) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
C33 . C34 . 1.541(3) yes
C33 . C35 . 1.530(3) yes
C33 . C36 . 1.535(3) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . C38 . 1.537(3) yes
C37 . C39 . 1.535(3) yes
C37 . C40 . 1.537(3) yes
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . C42 . 1.538(3) yes
C41 . C43 . 1.539(3) yes
C41 . C44 . 1.535(3) yes
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C43 . H433 . 1.000 no
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . C46 . 1.538(3) yes
C45 . C47 . 1.530(3) yes
C45 . C48 . 1.538(3) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
