#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327429.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_4327429
loop_
_publ_author_name
'Sankar Prasad Rath'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Reactions of meso-Hydroxyhemes with Carbon Monoxide and Reducing Agents
 in Search of the Elusive Species Responsible for the g= 2.006 Resonance
 of Carbon Monoxide-Treated Heme Oxygenase. Isolation of Diamagnetic
 Iron(II) Complexes of Octaethyl-meso-hydroxyporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6357
_journal_page_last               6365
_journal_paper_doi               10.1021/ic049581+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C56 H62.67 Fe N8 O1.33'
_chemical_formula_weight         925.02
_chemical_name_common            '[Fe(OEPOH)(py)2].2py.0.33H2O'
_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                106.478(2)
_cell_angle_beta                 99.010(2)
_cell_angle_gamma                110.242(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2142(16)
_cell_length_b                   15.1619(18)
_cell_length_c                   15.3635(19)
_cell_measurement_reflns_used    880
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.7
_cell_volume                     2656.1(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.35A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.1494
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28826
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plate
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0774
_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)+(0.1270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                4908
_reflns_number_total             9710
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0495812Bsi20040331_093237_1.cif
_cod_data_source_block           sr09
_cod_database_code               4327429
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 0.0000 0.0000 0.0000 0.0228(3) Uani 1 2 d S . .
O1 O -0.0855(12) -0.1484(13) 0.2321(11) 0.041(4) Uani 0.25 1 d P A 1
H1 H -0.1273 -0.2073 0.1993 0.050 Uiso 0.25 1 calc PR A 1
H5A H -0.0706 -0.1209 0.2225 0.050 Uiso 0.25 1 d P B 2
O2 O 0.3422(12) -0.0328(13) 0.0398(11) 0.040(4) Uani 0.25 1 d P A 2
H2 H 0.3975 0.0165 0.0775 0.049 Uiso 0.25 1 calc PR A 2
H10A H 0.3249 -0.0194 0.0445 0.049 Uiso 0.25 1 d P C 1
N1 N -0.1284(3) -0.0356(3) 0.0558(3) 0.0233(10) Uani 1 1 d . . .
N2 N 0.0831(3) -0.0418(3) 0.0887(3) 0.0251(10) Uani 1 1 d . A .
N3 N 0.0629(3) 0.1418(3) 0.0960(3) 0.0258(10) Uani 1 1 d . . .
C1 C -0.2293(4) -0.0270(4) 0.0308(3) 0.0219(11) Uani 1 1 d . . .
C2 C -0.3008(4) -0.0603(4) 0.0882(4) 0.0287(12) Uani 1 1 d . . .
C3 C -0.2436(5) -0.0870(4) 0.1485(4) 0.0348(13) Uani 1 1 d . . .
C4 C -0.1362(4) -0.0722(4) 0.1276(4) 0.0285(12) Uani 1 1 d . A .
C5 C -0.0547(5) -0.0939(4) 0.1740(4) 0.0351(13) Uani 1 1 d . . .
C6 C 0.0497(4) -0.0797(4) 0.1554(4) 0.0293(12) Uani 1 1 d . A .
C7 C 0.1333(5) -0.1052(4) 0.2031(4) 0.0358(14) Uani 1 1 d . . .
C8 C 0.2195(5) -0.0837(4) 0.1633(4) 0.0337(13) Uani 1 1 d . A .
C9 C 0.1894(4) -0.0435(4) 0.0921(4) 0.0263(12) Uani 1 1 d . . .
C10 C 0.2546(4) -0.0128(4) 0.0364(4) 0.0261(12) Uani 1 1 d . . .
C11 C -0.4196(4) -0.0684(4) 0.0771(4) 0.0364(14) Uani 1 1 d . . .
H11A H -0.4394 -0.0700 0.1364 0.044 Uiso 1 1 calc R . .
H11B H -0.4228 -0.0073 0.0678 0.044 Uiso 1 1 calc R . .
C12 C -0.5053(5) -0.1602(6) -0.0041(5) 0.072(2) Uani 1 1 d . . .
H12A H -0.5802 -0.1606 -0.0075 0.107 Uiso 1 1 calc R . .
H12B H -0.5044 -0.2211 0.0055 0.107 Uiso 1 1 calc R . .
H12C H -0.4873 -0.1586 -0.0633 0.107 Uiso 1 1 calc R . .
C13 C -0.2747(5) -0.1161(5) 0.2298(4) 0.0488(17) Uani 1 1 d . . .
H13A H -0.3575 -0.1442 0.2166 0.059 Uiso 1 1 calc R . .
H13B H -0.2502 -0.1699 0.2342 0.059 Uiso 1 1 calc R . .
C14 C -0.2229(6) -0.0292(6) 0.3234(5) 0.065(2) Uani 1 1 d . . .
H14A H -0.2462 -0.0527 0.3732 0.098 Uiso 1 1 calc R . .
H14B H -0.2481 0.0238 0.3202 0.098 Uiso 1 1 calc R . .
H14C H -0.1408 -0.0021 0.3378 0.098 Uiso 1 1 calc R . .
C15 C 0.1256(6) -0.1436(6) 0.2825(5) 0.061(2) Uani 1 1 d . A .
H15A H 0.1771 -0.1776 0.2866 0.073 Uiso 1 1 calc R . .
H15B H 0.0481 -0.1943 0.2689 0.073 Uiso 1 1 calc R . .
C16 C 0.1556(7) -0.0598(7) 0.3769(5) 0.085(3) Uani 1 1 d . . .
H16A H 0.1487 -0.0883 0.4266 0.127 Uiso 1 1 calc R A .
H16B H 0.1042 -0.0264 0.3735 0.127 Uiso 1 1 calc R . .
H16C H 0.2330 -0.0104 0.3916 0.127 Uiso 1 1 calc R . .
C17 C 0.3282(5) -0.0949(5) 0.1888(4) 0.0413(15) Uani 1 1 d . . .
H17A H 0.3151 -0.1496 0.2145 0.050 Uiso 1 1 calc R A .
H17B H 0.3512 -0.1153 0.1307 0.050 Uiso 1 1 calc R . .
C18 C 0.4213(5) -0.0013(6) 0.2594(5) 0.0552(19) Uani 1 1 d . A .
H18A H 0.4892 -0.0135 0.2730 0.083 Uiso 1 1 calc R . .
H18B H 0.4000 0.0186 0.3178 0.083 Uiso 1 1 calc R . .
H18C H 0.4362 0.0529 0.2339 0.083 Uiso 1 1 calc R . .
C19 C 0.0729(4) 0.1597(4) 0.1893(4) 0.0285(12) Uani 1 1 d . . .
H19A H 0.0487 0.1039 0.2093 0.034 Uiso 1 1 calc R . .
C20 C 0.1171(4) 0.2565(4) 0.2563(4) 0.0358(14) Uani 1 1 d . . .
H20A H 0.1239 0.2660 0.3211 0.043 Uiso 1 1 calc R . .
C21 C 0.1513(5) 0.3386(5) 0.2300(5) 0.0422(15) Uani 1 1 d . . .
H21A H 0.1814 0.4054 0.2753 0.051 Uiso 1 1 calc R . .
C22 C 0.1401(5) 0.3206(4) 0.1343(4) 0.0417(15) Uani 1 1 d . . .
H22A H 0.1617 0.3755 0.1129 0.050 Uiso 1 1 calc R . .
C23 C 0.0981(4) 0.2237(4) 0.0711(4) 0.0323(13) Uani 1 1 d . . .
H23A H 0.0933 0.2133 0.0063 0.039 Uiso 1 1 calc R . .
Fe51 Fe 0.5000 0.5000 0.5000 0.0223(3) Uani 1 2 d S . .
O51 O 0.6387(13) 0.7395(13) 0.3520(14) 0.038(5) Uani 0.21 1 d P D 1
H51 H 0.6818 0.7976 0.3858 0.046 Uiso 0.21 1 calc PR D 1
H55A H 0.6406 0.7311 0.3805 0.046 Uiso 0.29 1 d P E 2
O52 O 0.1635(10) 0.5550(9) 0.4606(8) 0.027(3) Uani 0.29 1 d P D 2
H52 H 0.1381 0.5410 0.4038 0.032 Uiso 0.29 1 calc PR D 2
H60A H 0.1887 0.5445 0.4692 0.032 Uiso 0.21 1 d P F 1
N51 N 0.6470(3) 0.5628(3) 0.4744(3) 0.0243(10) Uani 1 1 d . . .
N52 N 0.4454(3) 0.5892(3) 0.4521(3) 0.0254(10) Uani 1 1 d . D .
N53 N 0.4436(3) 0.3940(3) 0.3699(3) 0.0273(10) Uani 1 1 d . . .
C51 C 0.7398(4) 0.5400(4) 0.4902(3) 0.0233(12) Uani 1 1 d . . .
C52 C 0.8304(4) 0.6015(4) 0.4636(4) 0.0267(12) Uani 1 1 d . . .
C53 C 0.7935(4) 0.6624(4) 0.4303(4) 0.0301(13) Uani 1 1 d . . .
C54 C 0.6787(4) 0.6369(4) 0.4372(4) 0.0286(12) Uani 1 1 d . D .
C55 C 0.6106(4) 0.6816(4) 0.4085(4) 0.0315(13) Uani 1 1 d . . .
C56 C 0.5017(4) 0.6602(4) 0.4173(4) 0.0294(12) Uani 1 1 d . D .
C57 C 0.4349(5) 0.7145(4) 0.3949(4) 0.0344(13) Uani 1 1 d . . .
C58 C 0.3371(5) 0.6735(5) 0.4156(4) 0.0370(14) Uani 1 1 d . D .
C59 C 0.3419(4) 0.5951(4) 0.4493(3) 0.0256(12) Uani 1 1 d . . .
C60 C 0.2567(4) 0.5339(4) 0.4754(4) 0.0250(12) Uani 1 1 d . . .
C61 C 0.9455(4) 0.6006(4) 0.4729(4) 0.0275(12) Uani 1 1 d . . .
H61A H 0.9372 0.5298 0.4526 0.033 Uiso 1 1 calc R . .
H61B H 0.9805 0.6311 0.4301 0.033 Uiso 1 1 calc R . .
C62 C 1.0223(4) 0.6576(4) 0.5727(4) 0.0386(14) Uani 1 1 d . . .
H62A H 1.0955 0.6545 0.5748 0.058 Uiso 1 1 calc R . .
H62B H 0.9889 0.6269 0.6153 0.058 Uiso 1 1 calc R . .
H62C H 1.0323 0.7282 0.5927 0.058 Uiso 1 1 calc R . .
C63 C 0.8581(5) 0.7455(4) 0.3997(5) 0.0438(16) Uani 1 1 d . . .
H63A H 0.9203 0.7320 0.3789 0.053 Uiso 1 1 calc R . .
H63B H 0.8077 0.7457 0.3449 0.053 Uiso 1 1 calc R . .
C64 C 0.9058(6) 0.8475(5) 0.4772(6) 0.074(2) Uani 1 1 d . . .
H64A H 0.9466 0.8990 0.4537 0.111 Uiso 1 1 calc R . .
H64B H 0.9575 0.8484 0.5310 0.111 Uiso 1 1 calc R . .
H64C H 0.8446 0.8618 0.4974 0.111 Uiso 1 1 calc R . .
C65 C 0.4746(6) 0.8014(5) 0.3621(5) 0.0576(19) Uani 1 1 d . D .
H65A H 0.4087 0.8100 0.3315 0.069 Uiso 1 1 calc R . .
H65B H 0.5148 0.7865 0.3145 0.069 Uiso 1 1 calc R . .
C66 C 0.5537(7) 0.9006(5) 0.4455(6) 0.072(2) Uani 1 1 d . . .
H66A H 0.5784 0.9557 0.4217 0.108 Uiso 1 1 calc R D .
H66B H 0.6195 0.8925 0.4754 0.108 Uiso 1 1 calc R . .
H66C H 0.5135 0.9162 0.4921 0.108 Uiso 1 1 calc R . .
C67 C 0.2435(7) 0.7091(7) 0.4114(6) 0.077(3) Uani 1 1 d . . .
H67A H 0.1705 0.6515 0.3968 0.092 Uiso 1 1 calc R D .
H67B H 0.2397 0.7371 0.3607 0.092 Uiso 1 1 calc R . .
C68 C 0.2666(7) 0.7930(6) 0.5102(8) 0.104(4) Uani 1 1 d . D .
H68A H 0.2061 0.8163 0.5079 0.156 Uiso 1 1 calc R . .
H68B H 0.3386 0.8500 0.5239 0.156 Uiso 1 1 calc R . .
H68C H 0.2697 0.7646 0.5600 0.156 Uiso 1 1 calc R . .
C69 C 0.4584(4) 0.4183(4) 0.2936(4) 0.0334(13) Uani 1 1 d . . .
H69A H 0.4957 0.4876 0.3027 0.040 Uiso 1 1 calc R . .
C70 C 0.4224(5) 0.3481(5) 0.2030(4) 0.0459(16) Uani 1 1 d . . .
H70A H 0.4367 0.3688 0.1516 0.055 Uiso 1 1 calc R . .
C71 C 0.3647(5) 0.2465(5) 0.1876(4) 0.0463(17) Uani 1 1 d . . .
H71A H 0.3372 0.1967 0.1256 0.056 Uiso 1 1 calc R . .
C72 C 0.3484(5) 0.2198(4) 0.2649(4) 0.0400(15) Uani 1 1 d . . .
H72A H 0.3096 0.1510 0.2568 0.048 Uiso 1 1 calc R . .
C73 C 0.3890(4) 0.2943(4) 0.3539(4) 0.0280(12) Uani 1 1 d . . .
H73A H 0.3782 0.2749 0.4065 0.034 Uiso 1 1 calc R . .
N54 N -0.3008(13) 0.3311(17) 0.2694(10) 0.101(5) Uiso 0.48 1 d PG G 1
C74 C -0.2088(15) 0.3945(8) 0.2511(10) 0.074(5) Uiso 0.48 1 d PG G 1
H74 H -0.1884 0.4652 0.2733 0.089 Uiso 0.48 1 calc PR G 1
C75 C -0.1466(10) 0.3544(11) 0.2003(10) 0.069(5) Uiso 0.48 1 d PG G 1
H75 H -0.0837 0.3977 0.1878 0.083 Uiso 0.48 1 calc PR G 1
C76 C -0.1764(14) 0.2509(13) 0.1677(10) 0.085(6) Uiso 0.48 1 d PG G 1
H76 H -0.1338 0.2236 0.1330 0.102 Uiso 0.48 1 calc PR G 1
C77 C -0.2683(17) 0.1875(7) 0.1860(13) 0.177(14) Uiso 0.48 1 d PG G 1
H77 H -0.2887 0.1168 0.1638 0.212 Uiso 0.48 1 calc PR G 1
C78 C -0.3306(12) 0.2276(15) 0.2368(13) 0.185(14) Uiso 0.48 1 d PG G 1
H78 H -0.3934 0.1843 0.2493 0.221 Uiso 0.48 1 calc PR G 1
N54A N -0.3216(8) 0.2889(8) 0.2781(7) 0.068(4) Uiso 0.52 1 d PG H 2
C74A C -0.2607(10) 0.3770(6) 0.2650(7) 0.046(3) Uiso 0.52 1 d PG H 2
H74A H -0.2752 0.4352 0.2882 0.055 Uiso 0.52 1 calc PR H 2
C75A C -0.1785(9) 0.3800(7) 0.2180(8) 0.051(3) Uiso 0.52 1 d PG H 2
H75A H -0.1369 0.4402 0.2091 0.061 Uiso 0.52 1 calc PR H 2
C76A C -0.1573(8) 0.2948(10) 0.1842(8) 0.068(4) Uiso 0.52 1 d PG H 2
H76A H -0.1011 0.2969 0.1521 0.081 Uiso 0.52 1 calc PR H 2
C77A C -0.2182(10) 0.2067(7) 0.1973(7) 0.056(4) Uiso 0.52 1 d PG H 2
H77A H -0.2037 0.1485 0.1741 0.067 Uiso 0.52 1 calc PR H 2
C78A C -0.3004(8) 0.2038(5) 0.2442(7) 0.054(3) Uiso 0.52 1 d PG H 2
H78A H -0.3420 0.1436 0.2532 0.065 Uiso 0.52 1 calc PR H 2
N55 N 0.7039(11) 0.6514(8) 0.0472(7) 0.101(5) Uiso 0.50 1 d PG . .
C79 C 0.7898(8) 0.6316(9) 0.0905(8) 0.088(5) Uiso 0.50 1 d PG . .
H79 H 0.8601 0.6521 0.0769 0.105 Uiso 0.50 1 calc PR . .
C80 C 0.7727(9) 0.5818(9) 0.1537(8) 0.099(6) Uiso 0.50 1 d PG . .
H80 H 0.8314 0.5683 0.1833 0.119 Uiso 0.50 1 calc PR . .
C81 C 0.6698(11) 0.5518(9) 0.1736(8) 0.080(5) Uiso 0.50 1 d PG . .
H81 H 0.6581 0.5177 0.2168 0.096 Uiso 0.50 1 calc PR . .
C82 C 0.5839(8) 0.5715(10) 0.1303(9) 0.115(7) Uiso 0.50 1 d PG . .
H82 H 0.5136 0.5510 0.1440 0.138 Uiso 0.50 1 calc PR . .
C83 C 0.6010(9) 0.6214(10) 0.0671(9) 0.109(7) Uiso 0.50 1 d PG . .
H83 H 0.5423 0.6349 0.0375 0.131 Uiso 0.50 1 calc PR . .
N56 N 0.2440(15) 0.6423(13) 0.0181(10) 0.089(7) Uiso 0.30 1 d PG I 1
C84 C 0.1375(14) 0.6377(14) 0.0198(11) 0.083(8) Uiso 0.30 1 d PG I 1
H84 H 0.0962 0.6526 -0.0262 0.100 Uiso 0.30 1 calc PR I 1
C85 C 0.0914(11) 0.6114(14) 0.0889(12) 0.085(9) Uiso 0.30 1 d PG I 1
H85 H 0.0186 0.6083 0.0901 0.102 Uiso 0.30 1 calc PR I 1
C86 C 0.1517(13) 0.5897(12) 0.1563(10) 0.044(6) Uiso 0.30 1 d PG I 1
H86 H 0.1202 0.5718 0.2035 0.053 Uiso 0.30 1 calc PR I 1
C87 C 0.2582(12) 0.5943(12) 0.1545(10) 0.054(6) Uiso 0.30 1 d PG I 1
H87 H 0.2995 0.5794 0.2006 0.065 Uiso 0.30 1 calc PR I 1
C88 C 0.3044(11) 0.6205(12) 0.0854(11) 0.067(7) Uiso 0.30 1 d PG I 1
H88 H 0.3772 0.6236 0.0842 0.080 Uiso 0.30 1 calc PR I 1
N57 N 0.1890(17) 0.5874(17) 0.1454(16) 0.041(6) Uiso 0.20 1 d PG J 2
C89 C 0.097(2) 0.5539(19) 0.1791(17) 0.078(12) Uiso 0.20 1 d PG J 2
H89 H 0.0987 0.5207 0.2228 0.094 Uiso 0.20 1 calc PR J 2
C90 C 0.0014(19) 0.569(2) 0.149(2) 0.104(16) Uiso 0.20 1 d PG J 2
H90 H -0.0617 0.5462 0.1717 0.124 Uiso 0.20 1 calc PR J 2
C91 C -0.0015(19) 0.618(2) 0.085(2) 0.121(19) Uiso 0.20 1 d PG J 2
H91 H -0.0666 0.6281 0.0639 0.145 Uiso 0.20 1 calc PR J 2
C92 C 0.091(2) 0.651(2) 0.0510(18) 0.058(9) Uiso 0.20 1 d PG J 2
H92 H 0.0889 0.6844 0.0072 0.070 Uiso 0.20 1 calc PR J 2
C93 C 0.1861(19) 0.6360(19) 0.0814(17) 0.106(16) Uiso 0.20 1 d PG J 2
H93 H 0.2493 0.6589 0.0584 0.128 Uiso 0.20 1 calc PR J 2
O1W O 0.0605(13) 0.5365(11) 0.2856(11) 0.073(4) Uiso 0.33 1 d P K 3
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
N2 Fe1 N2 180.0(2) . 2
N2 Fe1 N1 89.19(16) . .
N2 Fe1 N1 90.81(16) 2 .
N2 Fe1 N1 90.81(16) . 2
N2 Fe1 N1 89.19(16) 2 2
N1 Fe1 N1 180.00(19) . 2
N2 Fe1 N3 88.97(16) . 2
N2 Fe1 N3 91.03(16) 2 2
N1 Fe1 N3 91.34(16) . 2
N1 Fe1 N3 88.66(16) 2 2
N2 Fe1 N3 91.03(16) . .
N2 Fe1 N3 88.97(16) 2 .
N1 Fe1 N3 88.66(16) . .
N1 Fe1 N3 91.34(16) 2 .
N3 Fe1 N3 180.0(3) 2 .
C4 N1 C1 104.8(4) . .
C4 N1 Fe1 128.0(3) . .
C1 N1 Fe1 127.2(3) . .
C6 N2 C9 104.5(4) . .
C6 N2 Fe1 129.1(3) . .
C9 N2 Fe1 126.3(3) . .
C23 N3 C19 116.6(5) . .
C23 N3 Fe1 122.0(3) . .
C19 N3 Fe1 121.4(4) . .
C10 C1 N1 124.2(5) 2 .
C10 C1 C2 125.3(4) 2 .
N1 C1 C2 110.5(4) . .
C3 C2 C1 107.1(4) . .
C3 C2 C11 127.1(5) . .
C1 C2 C11 125.7(5) . .
C2 C3 C4 106.7(5) . .
C2 C3 C13 128.4(5) . .
C4 C3 C13 124.7(5) . .
N1 C4 C5 125.2(5) . .
N1 C4 C3 111.0(4) . .
C5 C4 C3 123.8(5) . .
C4 C5 O1 117.1(7) . .
C4 C5 C6 124.8(5) . .
O1 C5 C6 117.3(7) . .
N2 C6 C5 123.7(5) . .
N2 C6 C7 112.2(4) . .
C5 C6 C7 124.1(5) . .
C8 C7 C6 106.2(5) . .
C8 C7 C15 127.9(5) . .
C6 C7 C15 125.8(5) . .
C7 C8 C9 107.0(4) . .
C7 C8 C17 127.4(5) . .
C9 C8 C17 125.6(5) . .
C10 C9 N2 125.0(4) . .
C10 C9 C8 124.9(4) . .
N2 C9 C8 110.1(4) . .
O2 C10 C9 116.4(7) . .
O2 C10 C1 116.9(7) . 2
C9 C10 C1 126.3(4) . 2
C12 C11 C2 113.6(5) . .
C14 C13 C3 113.3(5) . .
C7 C15 C16 112.3(6) . .
C18 C17 C8 113.5(5) . .
N3 C19 C20 122.2(5) . .
C21 C20 C19 120.6(6) . .
C20 C21 C22 117.4(5) . .
C23 C22 C21 119.8(6) . .
N3 C23 C22 123.3(5) . .
N52 Fe51 N52 180.0(2) 2_666 .
N52 Fe51 N51 90.44(16) 2_666 .
N52 Fe51 N51 89.56(16) . .
N52 Fe51 N51 89.56(16) 2_666 2_666
N52 Fe51 N51 90.44(16) . 2_666
N51 Fe51 N51 180.000(1) . 2_666
N52 Fe51 N53 91.42(17) 2_666 2_666
N52 Fe51 N53 88.58(17) . 2_666
N51 Fe51 N53 90.80(16) . 2_666
N51 Fe51 N53 89.20(16) 2_666 2_666
N52 Fe51 N53 88.58(17) 2_666 .
N52 Fe51 N53 91.42(17) . .
N51 Fe51 N53 89.20(16) . .
N51 Fe51 N53 90.80(16) 2_666 .
N53 Fe51 N53 180.000(1) 2_666 .
C54 N51 C51 104.6(4) . .
C54 N51 Fe51 128.1(3) . .
C51 N51 Fe51 127.3(3) . .
C56 N52 C59 104.9(4) . .
C56 N52 Fe51 128.0(3) . .
C59 N52 Fe51 127.1(4) . .
C69 N53 C73 116.6(4) . .
C69 N53 Fe51 121.4(4) . .
C73 N53 Fe51 122.0(4) . .
C60 C51 N51 124.3(5) 2_666 .
C60 C51 C52 124.5(4) 2_666 .
N51 C51 C52 111.2(4) . .
C53 C52 C51 106.9(4) . .
C53 C52 C61 126.4(5) . .
C51 C52 C61 126.6(5) . .
C52 C53 C54 106.1(4) . .
C52 C53 C63 128.3(5) . .
C54 C53 C63 125.4(4) . .
N51 C54 C55 124.9(5) . .
N51 C54 C53 111.1(4) . .
C55 C54 C53 124.0(5) . .
C54 C55 C56 124.6(5) . .
C54 C55 O51 121.2(8) . .
C56 C55 O51 113.2(7) . .
N52 C56 C55 124.8(4) . .
N52 C56 C57 111.1(4) . .
C55 C56 C57 124.0(5) . .
C58 C57 C56 105.7(5) . .
C58 C57 C65 129.3(5) . .
C56 C57 C65 124.9(5) . .
C57 C58 C59 108.0(4) . .
C57 C58 C67 126.1(6) . .
C59 C58 C67 125.7(5) . .
C60 C59 N52 124.3(5) . .
C60 C59 C58 125.5(4) . .
N52 C59 C58 110.2(5) . .
O52 C60 C51 123.0(7) . 2_666
O52 C60 C59 110.5(6) . .
C51 C60 C59 126.5(4) 2_666 .
C62 C61 C52 112.8(4) . .
C64 C63 C53 112.6(5) . .
C57 C65 C66 111.5(6) . .
C58 C67 C68 109.2(6) . .
N53 C69 C70 123.5(5) . .
C69 C70 C71 119.2(6) . .
C72 C71 C70 118.2(5) . .
C73 C72 C71 119.3(6) . .
N53 C73 C72 123.2(5) . .
C74 N54 C78 120.0 . .
C75 C74 N54 120.0 . .
C74 C75 C76 120.0 . .
C77 C76 C75 120.0 . .
C76 C77 C78 120.0 . .
C77 C78 N54 120.0 . .
C74A N54A C78A 120.0 . .
C75A C74A N54A 120.0 . .
C74A C75A C76A 120.0 . .
C77A C76A C75A 120.0 . .
C78A C77A C76A 120.0 . .
C77A C78A N54A 120.0 . .
C79 N55 C83 120.0 . .
C80 C79 N55 120.0 . .
C81 C80 C79 120.0 . .
C80 C81 C82 120.0 . .
C83 C82 C81 120.0 . .
C82 C83 N55 120.0 . .
C84 N56 C88 120.0 . .
C85 C84 N56 120.0 . .
C84 C85 C86 120.0 . .
C87 C86 C85 120.0 . .
C86 C87 C88 120.0 . .
C87 C88 N56 120.0 . .
C89 N57 C93 120.0 . .
N57 C89 C90 120.0 . .
C91 C90 C89 120.0 . .
C90 C91 C92 120.0 . .
C91 C92 C93 120.0 . .
C92 C93 N57 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.992(4) .
Fe1 N2 1.992(4) 2
Fe1 N1 1.997(4) .
Fe1 N1 1.997(4) 2
Fe1 N3 2.017(4) 2
Fe1 N3 2.017(4) .
O1 C5 1.395(16) .
O2 C10 1.292(13) .
N1 C4 1.371(6) .
N1 C1 1.389(6) .
N2 C6 1.369(6) .
N2 C9 1.405(6) .
N3 C23 1.354(7) .
N3 C19 1.357(6) .
C1 C10 1.388(7) 2
C1 C2 1.453(7) .
C2 C3 1.341(7) .
C2 C11 1.510(7) .
C3 C4 1.459(7) .
C3 C13 1.507(7) .
C4 C5 1.384(7) .
C5 C6 1.409(7) .
C6 C7 1.452(7) .
C7 C8 1.361(7) .
C7 C15 1.497(8) .
C8 C9 1.461(7) .
C8 C17 1.509(7) .
C9 C10 1.369(7) .
C10 C1 1.388(7) 2
C11 C12 1.503(8) .
C13 C14 1.506(9) .
C15 C16 1.517(10) .
C17 C18 1.485(9) .
C19 C20 1.384(7) .
C20 C21 1.368(8) .
C21 C22 1.391(8) .
C22 C23 1.366(7) .
Fe51 N52 1.991(4) 2_666
Fe51 N52 1.991(4) .
Fe51 N51 2.002(4) .
Fe51 N51 2.002(4) 2_666
Fe51 N53 2.004(4) 2_666
Fe51 N53 2.004(4) .
O51 C55 1.403(18) .
O52 C60 1.377(11) .
N51 C54 1.371(6) .
N51 C51 1.389(6) .
N52 C56 1.378(6) .
N52 C59 1.396(6) .
N53 C69 1.348(7) .
N53 C73 1.358(6) .
C51 C60 1.378(7) 2_666
C51 C52 1.437(7) .
C52 C53 1.361(7) .
C52 C61 1.511(6) .
C53 C54 1.460(7) .
C53 C63 1.501(8) .
C54 C55 1.389(7) .
C55 C56 1.399(7) .
C56 C57 1.463(7) .
C57 C58 1.357(7) .
C57 C65 1.499(8) .
C58 C59 1.440(7) .
C58 C67 1.512(7) .
C59 C60 1.385(7) .
C60 C51 1.378(7) 2_666
C61 C62 1.510(7) .
C63 C64 1.501(9) .
C65 C66 1.547(10) .
C67 C68 1.583(12) .
C69 C70 1.378(7) .
C70 C71 1.391(9) .
C71 C72 1.383(9) .
C72 C73 1.382(7) .
N54 C74 1.3900 .
N54 C78 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
N54A C74A 1.3900 .
N54A C78A 1.3900 .
C74A C75A 1.3900 .
C75A C76A 1.3900 .
C76A C77A 1.3900 .
C77A C78A 1.3900 .
N55 C79 1.3900 .
N55 C83 1.3900 .
C79 C80 1.3900 .
C80 C81 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
N56 C84 1.3900 .
N56 C88 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C86 C87 1.3900 .
C87 C88 1.3900 .
N57 C89 1.3900 .
N57 C93 1.3900 .
C89 C90 1.3900 .
C90 C91 1.3900 .
C91 C92 1.3900 .
C92 C93 1.3900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O52 H52 O1W 0.82 1.91 2.71(2) 162.9
