#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317991.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_4317991
loop_
_publ_author_name
'Dongwhan Lee'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling Dioxygen-Activating Centers in Non-Heme Diiron Enzymes:
 Carboxylate Shifts in Diiron(II) Complexes Supported by Sterically
 Hindered Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2704
_journal_page_last               2719
_journal_paper_doi               10.1021/ic020186y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C95 H87 Fe2 N O9'
_chemical_formula_weight         1498.36
_chemical_name_common            '[Fe2(m-O2CArTol)3(O2CArTol)(2,6-lut)]'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.3402(9)
_cell_angle_beta                 92.9808(9)
_cell_angle_gamma                103.6906(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8331(2)
_cell_length_b                   17.0361(3)
_cell_length_c                   18.63320(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3920.85(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24671
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.849884
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         17121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+1.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                12818
_reflns_number_total             17121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020186y_03.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3920.85(9)
_cod_database_code               4317991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.25386(2) 0.197357(17) 0.728719(16) 0.02314(8) Uani 1 1 d . . .
Fe2 Fe 0.40583(2) 0.368254(17) 0.806334(16) 0.02433(8) Uani 1 1 d . . .
O1B O 0.20042(11) 0.29205(9) 0.69193(8) 0.0295(3) Uani 1 1 d . . .
O1A O 0.38250(12) 0.29488(8) 0.88355(8) 0.0296(3) Uani 1 1 d . . .
O1C O 0.52382(12) 0.32939(9) 0.75915(8) 0.0317(3) Uani 1 1 d . . .
O1D O 0.08736(11) 0.14651(8) 0.75570(8) 0.0272(3) Uani 1 1 d . . .
O2A O 0.32386(11) 0.17005(9) 0.82239(7) 0.0268(3) Uani 1 1 d . . .
O2B O 0.32878(12) 0.40567(9) 0.72680(8) 0.0295(3) Uani 1 1 d . . .
O2C O 0.39812(12) 0.23792(9) 0.68678(8) 0.0328(3) Uani 1 1 d . . .
O2D O 0.15984(11) 0.09681(9) 0.66239(8) 0.0291(3) Uani 1 1 d . . .
N1 N 0.42187(15) 0.47328(10) 0.88162(9) 0.0272(4) Uani 1 1 d . . .
C1L C 0.33295(19) 0.48788(14) 0.91038(12) 0.0331(5) Uani 1 1 d . . .
C1C C 0.2839(3) -0.12902(16) 0.67442(18) 0.0557(8) Uani 1 1 d . . .
H1CA H 0.2564 -0.1599 0.6283 0.084 Uiso 1 1 calc R . .
H1CB H 0.2250 -0.1217 0.7020 0.084 Uiso 1 1 calc R . .
H1CC H 0.3266 -0.1577 0.7002 0.084 Uiso 1 1 calc R . .
C1B C -0.1086(3) 0.4584(2) 0.90994(17) 0.0609(8) Uani 1 1 d . . .
H1BA H -0.1000 0.5141 0.9304 0.091 Uiso 1 1 calc R . .
H1BB H -0.0858 0.4284 0.9459 0.091 Uiso 1 1 calc R . .
H1BC H -0.1829 0.4347 0.8941 0.091 Uiso 1 1 calc R . .
C1A C -0.0985(3) 0.2706(2) 0.98234(17) 0.0587(8) Uani 1 1 d . . .
H1AA H -0.1050 0.3047 1.0257 0.088 Uiso 1 1 calc R . .
H1AB H -0.1531 0.2206 0.9783 0.088 Uiso 1 1 calc R . .
H1AC H -0.1071 0.2982 0.9410 0.088 Uiso 1 1 calc R . .
C1D C 0.0218(3) 0.2729(2) 0.41708(18) 0.0719(10) Uani 1 1 d . . .
H1DA H 0.0484 0.3259 0.4442 0.108 Uiso 1 1 calc R . .
H1DB H -0.0410 0.2725 0.3865 0.108 Uiso 1 1 calc R . .
H1DC H 0.0763 0.2602 0.3877 0.108 Uiso 1 1 calc R . .
C2L C 0.2302(2) 0.42296(17) 0.89475(14) 0.0431(6) Uani 1 1 d . . .
H2LA H 0.2426 0.3776 0.8639 0.065 Uiso 1 1 calc R . .
H2LB H 0.1768 0.4444 0.8710 0.065 Uiso 1 1 calc R . .
H2LC H 0.2053 0.4052 0.9393 0.065 Uiso 1 1 calc R . .
C2C C 0.3528(2) -0.04666(15) 0.66308(14) 0.0393(6) Uani 1 1 d . . .
C2D C -0.0071(2) 0.20993(18) 0.46894(14) 0.0453(6) Uani 1 1 d . . .
C2A C 0.0117(2) 0.25236(15) 0.98552(14) 0.0414(6) Uani 1 1 d . . .
C2B C -0.0411(2) 0.45546(16) 0.84621(14) 0.0400(6) Uani 1 1 d . . .
C3A C 0.0852(2) 0.28204(15) 1.04549(14) 0.0429(6) Uani 1 1 d . . .
H3AA H 0.0680 0.3163 1.0830 0.051 Uiso 1 1 calc R . .
C3D C -0.0472(2) 0.12818(19) 0.44412(14) 0.0479(7) Uani 1 1 d . . .
H3DA H -0.0568 0.1117 0.3945 0.057 Uiso 1 1 calc R . .
C3L C 0.3382(3) 0.56033(16) 0.95442(14) 0.0485(7) Uani 1 1 d . . .
H3LA H 0.2763 0.5710 0.9729 0.058 Uiso 1 1 calc R . .
C3C C 0.3702(2) -0.02608(15) 0.59413(14) 0.0446(6) Uani 1 1 d . . .
H3CA H 0.3353 -0.0621 0.5542 0.054 Uiso 1 1 calc R . .
C3B C 0.0193(2) 0.52638(15) 0.82488(15) 0.0461(6) Uani 1 1 d . . .
H3BA H 0.0213 0.5759 0.8522 0.055 Uiso 1 1 calc R . .
C4A C 0.1830(2) 0.26182(15) 1.05047(13) 0.0388(5) Uani 1 1 d . . .
H4AA H 0.2303 0.2822 1.0914 0.047 Uiso 1 1 calc R . .
C4D C -0.0733(2) 0.07030(16) 0.49092(13) 0.0407(6) Uani 1 1 d . . .
H4DA H -0.1010 0.0159 0.4724 0.049 Uiso 1 1 calc R . .
C4C C 0.4384(2) 0.04705(15) 0.58344(13) 0.0400(6) Uani 1 1 d . . .
H4CA H 0.4497 0.0588 0.5365 0.048 Uiso 1 1 calc R . .
C4B C 0.0766(2) 0.52573(15) 0.76432(15) 0.0450(6) Uani 1 1 d . . .
H4BA H 0.1157 0.5746 0.7512 0.054 Uiso 1 1 calc R . .
C4L C 0.4357(3) 0.61616(17) 0.97046(16) 0.0614(9) Uani 1 1 d . . .
H4LA H 0.4398 0.6652 0.9993 0.074 Uiso 1 1 calc R . .
C5D C -0.05832(17) 0.09281(14) 0.56600(12) 0.0309(5) Uani 1 1 d . . .
C5B C 0.07653(18) 0.45227(14) 0.72251(13) 0.0335(5) Uani 1 1 d . . .
C5A C 0.21222(19) 0.21086(13) 0.99456(12) 0.0314(5) Uani 1 1 d . . .
C5C C 0.49041(17) 0.10335(13) 0.64174(12) 0.0298(5) Uani 1 1 d . . .
C5L C 0.5263(3) 0.59936(16) 0.94386(14) 0.0519(7) Uani 1 1 d . . .
H5LA H 0.5929 0.6357 0.9563 0.062 Uiso 1 1 calc R . .
C6A C 0.13953(18) 0.18219(13) 0.93399(12) 0.0319(5) Uani 1 1 d . . .
H6AA H 0.1569 0.1486 0.8960 0.038 Uiso 1 1 calc R . .
C6C C 0.46957(19) 0.08426(15) 0.71090(12) 0.0343(5) Uani 1 1 d . . .
H6CA H 0.5010 0.1216 0.7509 0.041 Uiso 1 1 calc R . .
C6B C 0.01946(18) 0.38032(14) 0.74518(13) 0.0340(5) Uani 1 1 d . . .
H6BA H 0.0202 0.3305 0.7194 0.041 Uiso 1 1 calc R . .
C6D C -0.01856(17) 0.17522(14) 0.59121(12) 0.0320(5) Uani 1 1 d . . .
H6DA H -0.0085 0.1920 0.6408 0.038 Uiso 1 1 calc R . .
C6L C 0.5186(2) 0.52788(14) 0.89828(12) 0.0364(5) Uani 1 1 d . . .
C7A C 0.0412(2) 0.20317(15) 0.92949(13) 0.0376(5) Uani 1 1 d . . .
H7AA H -0.0058 0.1839 0.8882 0.045 Uiso 1 1 calc R . .
C7C C 0.4026(2) 0.01046(15) 0.72114(13) 0.0392(5) Uani 1 1 d . . .
H7CA H 0.3907 -0.0012 0.7681 0.047 Uiso 1 1 calc R . .
C7B C -0.03846(19) 0.38224(15) 0.80594(13) 0.0371(5) Uani 1 1 d . . .
H7BA H -0.0763 0.3335 0.8201 0.045 Uiso 1 1 calc R . .
C7D C 0.00622(18) 0.23241(16) 0.54346(13) 0.0384(5) Uani 1 1 d . . .
H7DA H 0.0324 0.2871 0.5617 0.046 Uiso 1 1 calc R . .
C7L C 0.6143(2) 0.50720(17) 0.86647(15) 0.0476(6) Uani 1 1 d . . .
H7LA H 0.5925 0.4556 0.8364 0.071 Uiso 1 1 calc R . .
H7LB H 0.6657 0.5040 0.9047 0.071 Uiso 1 1 calc R . .
H7LC H 0.6465 0.5486 0.8378 0.071 Uiso 1 1 calc R . .
C8A C 0.31501(18) 0.18558(13) 1.00375(11) 0.0306(5) Uani 1 1 d . . .
C8C C 0.57368(17) 0.17677(14) 0.62817(11) 0.0304(5) Uani 1 1 d . . .
C8D C -0.08653(18) 0.03005(14) 0.61596(12) 0.0319(5) Uani 1 1 d . . .
C8B C 0.12776(19) 0.45457(14) 0.65205(13) 0.0342(5) Uani 1 1 d . . .
C9C C 0.65487(19) 0.16094(16) 0.58549(13) 0.0389(5) Uani 1 1 d . . .
H9CA H 0.6534 0.1074 0.5680 0.047 Uiso 1 1 calc R . .
C9A C 0.3416(2) 0.16084(14) 1.06990(12) 0.0373(5) Uani 1 1 d . . .
H9AA H 0.2957 0.1618 1.1068 0.045 Uiso 1 1 calc R . .
C9D C -0.1804(2) -0.03203(16) 0.59923(14) 0.0429(6) Uani 1 1 d . . .
H9DA H -0.2236 -0.0332 0.5573 0.051 Uiso 1 1 calc R . .
C9B C 0.0974(2) 0.50470(17) 0.60442(16) 0.0507(7) Uani 1 1 d . . .
H9BA H 0.0482 0.5348 0.6176 0.061 Uiso 1 1 calc R . .
C10A C 0.4344(2) 0.13505(15) 1.08160(13) 0.0427(6) Uani 1 1 d . . .
H10A H 0.4512 0.1194 1.1262 0.051 Uiso 1 1 calc R . .
C10C C 0.7368(2) 0.22296(18) 0.56874(14) 0.0436(6) Uani 1 1 d . . .
H10B H 0.7893 0.2113 0.5397 0.052 Uiso 1 1 calc R . .
C10D C -0.2103(2) -0.09164(17) 0.64376(16) 0.0522(7) Uani 1 1 d . . .
H10C H -0.2730 -0.1325 0.6316 0.063 Uiso 1 1 calc R . .
C10B C 0.1398(3) 0.50979(18) 0.53819(16) 0.0542(7) Uani 1 1 d . . .
H10D H 0.1207 0.5446 0.5077 0.065 Uiso 1 1 calc R . .
C11B C 0.2105(2) 0.46365(17) 0.51674(14) 0.0441(6) Uani 1 1 d . . .
H11A H 0.2369 0.4665 0.4713 0.053 Uiso 1 1 calc R . .
C11D C -0.1476(2) -0.09094(16) 0.70609(14) 0.0446(6) Uani 1 1 d . . .
H11B H -0.1684 -0.1316 0.7355 0.054 Uiso 1 1 calc R . .
C11A C 0.5026(2) 0.13262(15) 1.02633(13) 0.0392(5) Uani 1 1 d . . .
H11C H 0.5642 0.1139 1.0339 0.047 Uiso 1 1 calc R . .
C11C C 0.74047(19) 0.30209(17) 0.59528(14) 0.0420(6) Uani 1 1 d . . .
H11D H 0.7958 0.3436 0.5835 0.050 Uiso 1 1 calc R . .
C12D C -0.05311(18) -0.03010(13) 0.72598(12) 0.0324(5) Uani 1 1 d . . .
C12B C 0.24292(18) 0.41239(14) 0.56286(12) 0.0315(5) Uani 1 1 d . . .
C12C C 0.66293(17) 0.32214(15) 0.63966(12) 0.0321(5) Uani 1 1 d . . .
C12A C 0.48041(18) 0.15779(13) 0.95967(12) 0.0302(5) Uani 1 1 d . . .
C13B C 0.20224(17) 0.40957(12) 0.63156(12) 0.0277(4) Uani 1 1 d . . .
C13C C 0.57889(16) 0.25812(14) 0.65628(11) 0.0279(4) Uani 1 1 d . . .
C13A C 0.38562(17) 0.18449(12) 0.94833(11) 0.0269(4) Uani 1 1 d . . .
C13D C -0.02272(17) 0.03016(13) 0.67988(12) 0.0280(4) Uani 1 1 d . . .
C14D C 0.07990(16) 0.09544(12) 0.70071(11) 0.0250(4) Uani 1 1 d . . .
C14A C 0.36169(16) 0.21744(12) 0.87866(11) 0.0242(4) Uani 1 1 d . . .
C14B C 0.24638(16) 0.36442(12) 0.68717(11) 0.0246(4) Uani 1 1 d . . .
C14C C 0.49439(17) 0.27603(13) 0.70403(11) 0.0271(4) Uani 1 1 d . . .
C15B C 0.31651(18) 0.36265(14) 0.53484(11) 0.0306(5) Uani 1 1 d . . .
C15C C 0.67143(18) 0.41065(15) 0.66185(12) 0.0342(5) Uani 1 1 d . . .
C15D C 0.01177(18) -0.03315(12) 0.79393(12) 0.0303(5) Uani 1 1 d . . .
C15A C 0.56185(18) 0.15735(14) 0.90518(12) 0.0314(5) Uani 1 1 d . . .
C16C C 0.7705(2) 0.46292(16) 0.68749(14) 0.0425(6) Uani 1 1 d . . .
H16A H 0.8302 0.4418 0.6945 0.051 Uiso 1 1 calc R . .
C16D C -0.0396(2) -0.05287(14) 0.85597(13) 0.0378(5) Uani 1 1 d . . .
H16B H -0.1141 -0.0622 0.8547 0.045 Uiso 1 1 calc R . .
C16B C 0.4042(2) 0.39858(16) 0.49844(13) 0.0400(6) Uani 1 1 d . . .
H16C H 0.4189 0.4541 0.4951 0.048 Uiso 1 1 calc R . .
C16A C 0.6012(2) 0.08790(15) 0.88903(13) 0.0409(6) Uani 1 1 d . . .
H16D H 0.5737 0.0415 0.9107 0.049 Uiso 1 1 calc R . .
C17D C 0.0176(2) -0.05888(14) 0.91940(13) 0.0394(6) Uani 1 1 d . . .
H17A H -0.0193 -0.0736 0.9594 0.047 Uiso 1 1 calc R . .
C17B C 0.4697(2) 0.35272(18) 0.46722(13) 0.0450(6) Uani 1 1 d . . .
H17B H 0.5286 0.3784 0.4442 0.054 Uiso 1 1 calc R . .
C17C C 0.7808(2) 0.54603(17) 0.70260(15) 0.0497(7) Uani 1 1 d . . .
H17C H 0.8477 0.5797 0.7195 0.060 Uiso 1 1 calc R . .
C17A C 0.6799(2) 0.08722(17) 0.84145(14) 0.0466(7) Uani 1 1 d . . .
H17D H 0.7046 0.0403 0.8319 0.056 Uiso 1 1 calc R . .
C18B C 0.4497(2) 0.26971(17) 0.46955(12) 0.0409(6) Uani 1 1 d . . .
C18D C 0.1293(2) -0.04315(14) 0.92407(13) 0.0374(5) Uani 1 1 d . . .
C18C C 0.6942(2) 0.58023(16) 0.69316(15) 0.0476(6) Uani 1 1 d . . .
C18A C 0.7232(2) 0.15465(17) 0.80749(13) 0.0422(6) Uani 1 1 d . . .
C19D C 0.18112(19) -0.02306(14) 0.86225(13) 0.0351(5) Uani 1 1 d . . .
H19A H 0.2558 -0.0122 0.8641 0.042 Uiso 1 1 calc R . .
C19A C 0.68508(18) 0.22378(16) 0.82350(12) 0.0361(5) Uani 1 1 d . . .
H19B H 0.7129 0.2699 0.8015 0.043 Uiso 1 1 calc R . .
C19B C 0.3632(2) 0.23376(16) 0.50673(12) 0.0384(5) Uani 1 1 d . . .
H19C H 0.3493 0.1783 0.5103 0.046 Uiso 1 1 calc R . .
C19C C 0.5951(2) 0.52784(16) 0.66849(15) 0.0452(6) Uani 1 1 d . . .
H19D H 0.5353 0.5491 0.6624 0.054 Uiso 1 1 calc R . .
C20D C 0.12416(18) -0.01884(13) 0.79828(12) 0.0315(5) Uani 1 1 d . . .
H20A H 0.1609 -0.0064 0.7577 0.038 Uiso 1 1 calc R . .
C20A C 0.60623(17) 0.22565(14) 0.87171(12) 0.0305(5) Uani 1 1 d . . .
H20B H 0.5827 0.2730 0.8818 0.037 Uiso 1 1 calc R . .
C20B C 0.29717(19) 0.27910(14) 0.53864(12) 0.0331(5) Uani 1 1 d . . .
H20C H 0.2395 0.2536 0.5628 0.040 Uiso 1 1 calc R . .
C20C C 0.58366(19) 0.44465(15) 0.65286(13) 0.0374(5) Uani 1 1 d . . .
H20D H 0.5166 0.4111 0.6362 0.045 Uiso 1 1 calc R . .
C21B C 0.5188(3) 0.2197(2) 0.43191(16) 0.0606(8) Uani 1 1 d . . .
H21A H 0.4936 0.1637 0.4394 0.091 Uiso 1 1 calc R . .
H21B H 0.5922 0.2397 0.4515 0.091 Uiso 1 1 calc R . .
H21C H 0.5143 0.2240 0.3810 0.091 Uiso 1 1 calc R . .
C21A C 0.8061(2) 0.1518(2) 0.75307(16) 0.0585(8) Uani 1 1 d . . .
H21D H 0.8265 0.2036 0.7352 0.088 Uiso 1 1 calc R . .
H21E H 0.7761 0.1102 0.7135 0.088 Uiso 1 1 calc R . .
H21F H 0.8683 0.1399 0.7760 0.088 Uiso 1 1 calc R . .
C21D C 0.1926(2) -0.04752(17) 0.99304(15) 0.0507(7) Uani 1 1 d . . .
H21G H 0.1441 -0.0624 1.0296 0.076 Uiso 1 1 calc R . .
H21H H 0.2406 0.0046 1.0091 0.076 Uiso 1 1 calc R . .
H21I H 0.2335 -0.0876 0.9845 0.076 Uiso 1 1 calc R . .
C21C C 0.7065(3) 0.67120(18) 0.7089(2) 0.0711(10) Uani 1 1 d . . .
H21J H 0.6385 0.6835 0.6985 0.107 Uiso 1 1 calc R . .
H21K H 0.7584 0.6988 0.6790 0.107 Uiso 1 1 calc R . .
H21L H 0.7305 0.6889 0.7590 0.107 Uiso 1 1 calc R . .
O1S O 0.2383(2) 0.70916(13) 0.77233(14) 0.0762(7) Uani 1 1 d . . .
C1S C 0.3776(4) 0.6426(3) 0.7422(4) 0.143(2) Uani 1 1 d . . .
H1SA H 0.4472 0.6365 0.7583 0.214 Uiso 1 1 calc R . .
H1SB H 0.3816 0.6643 0.6967 0.214 Uiso 1 1 calc R . .
H1SC H 0.3268 0.5905 0.7363 0.214 Uiso 1 1 calc R . .
C2S C 0.3416(5) 0.7003(4) 0.7978(3) 0.127(2) Uani 1 1 d . . .
H2SA H 0.3371 0.6787 0.8439 0.153 Uiso 1 1 calc R . .
H2SB H 0.3932 0.7528 0.8047 0.153 Uiso 1 1 calc R . .
C3S C 0.1914(5) 0.7551(3) 0.8240(2) 0.0996(16) Uani 1 1 d . . .
H3SA H 0.2367 0.8100 0.8352 0.120 Uiso 1 1 calc R . .
H3SB H 0.1853 0.7301 0.8684 0.120 Uiso 1 1 calc R . .
C4S C 0.0806(4) 0.7582(2) 0.7933(2) 0.0937(15) Uani 1 1 d . . .
H4SA H 0.0485 0.7888 0.8283 0.141 Uiso 1 1 calc R . .
H4SB H 0.0361 0.7038 0.7824 0.141 Uiso 1 1 calc R . .
H4SC H 0.0872 0.7839 0.7499 0.141 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2C Fe1 O1B 89.79(6) . . ?
O2C Fe1 O2A 93.66(6) . . ?
O1B Fe1 O2A 139.18(6) . . ?
O2C Fe1 O2D 110.50(6) . . ?
O1B Fe1 O2D 102.14(6) . . ?
O2A Fe1 O2D 114.44(6) . . ?
O2C Fe1 O1D 170.72(6) . . ?
O1B Fe1 O1D 87.68(6) . . ?
O2A Fe1 O1D 94.09(6) . . ?
O2D Fe1 O1D 61.45(5) . . ?
O2B Fe2 O1C 104.24(6) . . ?
O2B Fe2 O1A 142.34(6) . . ?
O1C Fe2 O1A 99.12(6) . . ?
O2B Fe2 N1 96.48(6) . . ?
O1C Fe2 N1 127.06(7) . . ?
O1A Fe2 N1 92.40(6) . . ?
C14B O1B Fe1 132.63(14) . . ?
C14A O1A Fe2 130.16(13) . . ?
C14C O1C Fe2 115.68(14) . . ?
C14D O1D Fe1 86.33(12) . . ?
C14A O2A Fe1 127.58(13) . . ?
C14B O2B Fe2 126.71(13) . . ?
C14C O2C Fe1 142.78(15) . . ?
C14D O2D Fe1 91.81(12) . . ?
C1L N1 C6L 120.09(19) . . ?
C1L N1 Fe2 118.68(14) . . ?
C6L N1 Fe2 121.13(15) . . ?
N1 C1L C3L 120.5(2) . . ?
N1 C1L C2L 117.9(2) . . ?
C3L C1L C2L 121.6(2) . . ?
C3C C2C C7C 117.4(2) . . ?
C3C C2C C1C 121.1(2) . . ?
C7C C2C C1C 121.5(2) . . ?
C3D C2D C7D 117.5(2) . . ?
C3D C2D C1D 121.5(3) . . ?
C7D C2D C1D 121.0(3) . . ?
C7A C2A C3A 117.7(2) . . ?
C7A C2A C1A 121.0(3) . . ?
C3A C2A C1A 121.2(2) . . ?
C3B C2B C7B 117.4(2) . . ?
C3B C2B C1B 120.7(2) . . ?
C7B C2B C1B 121.9(2) . . ?
C4A C3A C2A 121.4(2) . . ?
C4D C3D C2D 121.9(2) . . ?
C4L C3L C1L 119.5(3) . . ?
C4C C3C C2C 121.3(2) . . ?
C4B C3B C2B 121.9(2) . . ?
C3A C4A C5A 121.0(2) . . ?
C3D C4D C5D 120.6(2) . . ?
C3C C4C C5C 121.2(2) . . ?
C3B C4B C5B 120.6(2) . . ?
C5L C4L C3L 119.8(2) . . ?
C6D C5D C4D 117.6(2) . . ?
C6D C5D C8D 122.2(2) . . ?
C4D C5D C8D 120.2(2) . . ?
C6B C5B C4B 117.9(2) . . ?
C6B C5B C8B 122.8(2) . . ?
C4B C5B C8B 119.0(2) . . ?
C6A C5A C4A 117.7(2) . . ?
C6A C5A C8A 122.6(2) . . ?
C4A C5A C8A 119.6(2) . . ?
C6C C5C C4C 117.6(2) . . ?
C6C C5C C8C 122.6(2) . . ?
C4C C5C C8C 119.5(2) . . ?
C4L C5L C6L 119.7(3) . . ?
C5A C6A C7A 120.8(2) . . ?
C7C C6C C5C 120.9(2) . . ?
C7B C6B C5B 120.6(2) . . ?
C7D C6D C5D 121.0(2) . . ?
N1 C6L C5L 120.4(2) . . ?
N1 C6L C7L 117.6(2) . . ?
C5L C6L C7L 122.0(2) . . ?
C2A C7A C6A 121.3(2) . . ?
C6C C7C C2C 121.6(2) . . ?
C6B C7B C2B 121.5(2) . . ?
C6D C7D C2D 121.4(2) . . ?
C9A C8A C13A 118.8(2) . . ?
C9A C8A C5A 118.4(2) . . ?
C13A C8A C5A 122.8(2) . . ?
C9C C8C C13C 118.6(2) . . ?
C9C C8C C5C 115.4(2) . . ?
C13C C8C C5C 126.00(19) . . ?
C9D C8D C13D 118.1(2) . . ?
C9D C8D C5D 118.9(2) . . ?
C13D C8D C5D 123.0(2) . . ?
C9B C8B C13B 119.1(2) . . ?
C9B C8B C5B 116.8(2) . . ?
C13B C8B C5B 124.1(2) . . ?
C10C C9C C8C 121.5(2) . . ?
C10A C9A C8A 121.4(2) . . ?
C10D C9D C8D 121.2(2) . . ?
C10B C9B C8B 120.6(2) . . ?
C9A C10A C11A 119.5(2) . . ?
C11C C10C C9C 119.6(2) . . ?
C11D C10D C9D 120.3(2) . . ?
C9B C10B C11B 120.6(2) . . ?
C10B C11B C12B 120.7(2) . . ?
C10D C11D C12D 121.2(2) . . ?
C10A C11A C12A 121.2(2) . . ?
C10C C11C C12C 121.9(2) . . ?
C11D C12D C13D 118.2(2) . . ?
C11D C12D C15D 118.6(2) . . ?
C13D C12D C15D 123.21(19) . . ?
C11B C12B C13B 118.5(2) . . ?
C11B C12B C15B 117.4(2) . . ?
C13B C12B C15B 124.1(2) . . ?
C11C C12C C13C 118.1(2) . . ?
C11C C12C C15C 117.1(2) . . ?
C13C C12C C15C 124.6(2) . . ?
C11A C12A C13A 118.8(2) . . ?
C11A C12A C15A 117.2(2) . . ?
C13A C12A C15A 123.93(19) . . ?
C8B C13B C12B 120.5(2) . . ?
C8B C13B C14B 118.82(19) . . ?
C12B C13B C14B 120.42(19) . . ?
C8C C13C C12C 120.28(19) . . ?
C8C C13C C14C 119.36(19) . . ?
C12C C13C C14C 120.4(2) . . ?
C8A C13A C12A 120.2(2) . . ?
C8A C13A C14A 119.01(19) . . ?
C12A C13A C14A 120.71(18) . . ?
C12D C13D C8D 121.0(2) . . ?
C12D C13D C14D 118.41(19) . . ?
C8D C13D C14D 120.56(19) . . ?
O1D C14D O2D 120.41(18) . . ?
O1D C14D C13D 120.49(18) . . ?
O2D C14D C13D 119.09(17) . . ?
O2A C14A O1A 124.86(19) . . ?
O2A C14A C13A 120.55(18) . . ?
O1A C14A C13A 114.59(17) . . ?
O1B C14B O2B 124.88(19) . . ?
O1B C14B C13B 119.75(19) . . ?
O2B C14B C13B 115.36(17) . . ?
O2C C14C O1C 123.59(19) . . ?
O2C C14C C13C 118.14(19) . . ?
O1C C14C C13C 118.27(19) . . ?
C20B C15B C16B 117.8(2) . . ?
C20B C15B C12B 122.5(2) . . ?
C16B C15B C12B 119.5(2) . . ?
C16C C15C C20C 117.8(2) . . ?
C16C C15C C12C 120.3(2) . . ?
C20C C15C C12C 121.7(2) . . ?
C16D C15D C20D 117.4(2) . . ?
C16D C15D C12D 119.9(2) . . ?
C20D C15D C12D 122.7(2) . . ?
C20A C15A C16A 117.3(2) . . ?
C20A C15A C12A 122.66(19) . . ?
C16A C15A C12A 119.9(2) . . ?
C17C C16C C15C 120.7(2) . . ?
C17D C16D C15D 121.7(2) . . ?
C17B C16B C15B 121.0(2) . . ?
C17A C16A C15A 121.0(2) . . ?
C16D C17D C18D 120.9(2) . . ?
C18B C17B C16B 121.5(2) . . ?
C16C C17C C18C 121.8(2) . . ?
C16A C17A C18A 121.7(2) . . ?
C17B C18B C19B 117.7(2) . . ?
C17B C18B C21B 120.9(3) . . ?
C19B C18B C21B 121.4(3) . . ?
C17D C18D C19D 117.7(2) . . ?
C17D C18D C21D 121.5(2) . . ?
C19D C18D C21D 120.8(2) . . ?
C17C C18C C19C 117.5(3) . . ?
C17C C18C C21C 121.4(3) . . ?
C19C C18C C21C 121.1(3) . . ?
C19A C18A C17A 117.6(2) . . ?
C19A C18A C21A 121.3(3) . . ?
C17A C18A C21A 121.1(2) . . ?
C20D C19D C18D 121.6(2) . . ?
C18A C19A C20A 121.4(2) . . ?
C18B C19B C20B 121.3(2) . . ?
C20C C19C C18C 121.4(3) . . ?
C19D C20D C15D 120.8(2) . . ?
C19A C20A C15A 120.9(2) . . ?
C19B C20B C15B 120.7(2) . . ?
C19C C20C C15C 120.8(2) . . ?
C3S O1S C2S 113.2(4) . . ?
O1S C2S C1S 108.5(4) . . ?
O1S C3S C4S 109.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2C 2.0443(15) . ?
Fe1 O1B 2.0645(15) . ?
Fe1 O2A 2.0698(14) . ?
Fe1 O2D 2.0776(15) . ?
Fe1 O1D 2.2137(14) . ?
Fe2 O2B 1.9836(15) . ?
Fe2 O1C 1.9971(15) . ?
Fe2 O1A 1.9968(14) . ?
Fe2 N1 2.1102(17) . ?
O1B C14B 1.249(2) . ?
O1A C14A 1.274(2) . ?
O1C C14C 1.271(3) . ?
O1D C14D 1.253(2) . ?
O2A C14A 1.249(2) . ?
O2B C14B 1.269(3) . ?
O2C C14C 1.259(3) . ?
O2D C14D 1.277(2) . ?
N1 C1L 1.349(3) . ?
N1 C6L 1.361(3) . ?
C1L C3L 1.390(3) . ?
C1L C2L 1.499(3) . ?
C1C C2C 1.514(4) . ?
C1B C2B 1.509(4) . ?
C1A C2A 1.518(4) . ?
C1D C2D 1.516(4) . ?
C2C C3C 1.384(4) . ?
C2C C7C 1.388(4) . ?
C2D C3D 1.383(4) . ?
C2D C7D 1.390(4) . ?
C2A C7A 1.391(3) . ?
C2A C3A 1.391(4) . ?
C2B C3B 1.383(4) . ?
C2B C7B 1.392(3) . ?
C3A C4A 1.379(4) . ?
C3D C4D 1.382(4) . ?
C3L C4L 1.376(4) . ?
C3C C4C 1.384(4) . ?
C3B C4B 1.379(4) . ?
C4A C5A 1.405(3) . ?
C4D C5D 1.400(3) . ?
C4C C5C 1.392(3) . ?
C4B C5B 1.399(3) . ?
C4L C5L 1.367(4) . ?
C5D C6D 1.394(3) . ?
C5D C8D 1.487(3) . ?
C5B C6B 1.393(3) . ?
C5B C8B 1.499(3) . ?
C5A C6A 1.391(3) . ?
C5A C8A 1.489(3) . ?
C5C C6C 1.388(3) . ?
C5C C8C 1.495(3) . ?
C5L C6L 1.386(3) . ?
C6A C7A 1.392(3) . ?
C6C C7C 1.384(3) . ?
C6B C7B 1.388(3) . ?
C6D C7D 1.384(3) . ?
C6L C7L 1.490(4) . ?
C8A C9A 1.397(3) . ?
C8A C13A 1.410(3) . ?
C8C C9C 1.401(3) . ?
C8C C13C 1.411(3) . ?
C8D C9D 1.397(3) . ?
C8D C13D 1.409(3) . ?
C8B C9B 1.399(3) . ?
C8B C13B 1.402(3) . ?
C9C C10C 1.379(4) . ?
C9A C10A 1.378(4) . ?
C9D C10D 1.379(4) . ?
C9B C10B 1.378(4) . ?
C10A C11A 1.389(4) . ?
C10C C11C 1.373(4) . ?
C10D C11D 1.375(4) . ?
C10B C11B 1.380(4) . ?
C11B C12B 1.405(3) . ?
C11D C12D 1.398(3) . ?
C11A C12A 1.395(3) . ?
C11C C12C 1.405(3) . ?
C12D C13D 1.408(3) . ?
C12D C15D 1.491(3) . ?
C12B C13B 1.409(3) . ?
C12B C15B 1.488(3) . ?
C12C C13C 1.415(3) . ?
C12C C15C 1.495(3) . ?
C12A C13A 1.410(3) . ?
C12A C15A 1.495(3) . ?
C13B C14B 1.519(3) . ?
C13C C14C 1.503(3) . ?
C13A C14A 1.515(3) . ?
C13D C14D 1.510(3) . ?
C15B C20B 1.396(3) . ?
C15B C16B 1.395(3) . ?
C15C C16C 1.394(3) . ?
C15C C20C 1.394(3) . ?
C15D C16D 1.394(3) . ?
C15D C20D 1.401(3) . ?
C15A C20A 1.397(3) . ?
C15A C16A 1.402(3) . ?
C16C C17C 1.386(4) . ?
C16D C17D 1.385(3) . ?
C16B C17B 1.385(4) . ?
C16A C17A 1.380(4) . ?
C17D C18D 1.391(4) . ?
C17B C18B 1.382(4) . ?
C17C C18C 1.383(4) . ?
C17A C18A 1.387(4) . ?
C18B C19B 1.393(4) . ?
C18B C21B 1.514(4) . ?
C18D C19D 1.395(3) . ?
C18D C21D 1.503(3) . ?
C18C C19C 1.392(4) . ?
C18C C21C 1.514(4) . ?
C18A C19A 1.388(3) . ?
C18A C21A 1.513(4) . ?
C19D C20D 1.383(3) . ?
C19A C20A 1.391(3) . ?
C19B C20B 1.389(3) . ?
C19C C20C 1.386(4) . ?
O1S C3S 1.421(5) . ?
O1S C2S 1.432(6) . ?
C1S C2S 1.513(7) . ?
C3S C4S 1.519(7) . ?
