#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332362
loop_
_publ_author_name
'Zhao, Min'
'Song, Datong'
'Lippard, Stephen J.'
_publ_section_title
;
 Water Induces a Structural Conversion and Accelerates the Oxygenation of
 Carboxylate-Bridged Non-Heme Diiron Enzyme Synthetic Analogues
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6323
_journal_page_last               6330
_journal_paper_doi               10.1021/ic0602906
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C98 H82 Fe2 N2 O10'
_chemical_formula_weight         1559.36
_chemical_name_systematic
; 

 ? 

;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9337(9)
_cell_length_b                   24.234(2)
_cell_length_c                   15.1864(13)
_cell_measurement_temperature    173(2)
_cell_volume                     3833.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0757
_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)+(0.0452P)²+6.7968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                5419
_reflns_number_total             6737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602906sup1.cif
_cod_data_source_block           3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.35527(6) 0.05464(2) 0.98335(4) 0.02728(18) Uani 1 1 d .
O1 O 0.4351(3) 0.04780(12) 0.87973(19) 0.0316(7) Uani 1 1 d .
O2 O 0.3835(3) 0.00116(11) 1.08487(19) 0.0318(7) Uani 1 1 d .
O3 O 0.4808(3) 0.13419(12) 1.0352(2) 0.0370(7) Uani 1 1 d .
O4 O 0.2724(3) 0.12854(12) 0.9976(2) 0.0365(7) Uani 1 1 d .
O5 O -0.1937(3) -0.03652(15) 0.6339(3) 0.0575(10) Uani 1 1 d .
N1 N 0.1813(3) 0.01736(14) 0.9004(2) 0.0285(8) Uani 1 1 d .
C1 C 0.5317(4) 0.03001(16) 0.8626(3) 0.0251(9) Uani 1 1 d .
C2 C 0.5514(4) 0.04435(15) 0.7715(3) 0.0245(9) Uani 1 1 d .
C3 C 0.4704(4) 0.02156(16) 0.6893(3) 0.0255(9) Uani 1 1 d .
C4 C 0.4939(4) 0.03425(17) 0.6063(3) 0.0335(10) Uani 1 1 d .
H4A H 0.4398 0.0193 0.5501 0.040 Uiso 1 1 calc R
C5 C 0.5945(5) 0.06807(18) 0.6045(3) 0.0372(11) Uani 1 1 d .
H5A H 0.6102 0.0757 0.5476 0.045 Uiso 1 1 calc R
C6 C 0.6720(4) 0.09078(17) 0.6849(3) 0.0339(10) Uani 1 1 d .
H6A H 0.7401 0.1145 0.6826 0.041 Uiso 1 1 calc R
C7 C 0.6531(4) 0.07987(16) 0.7697(3) 0.0261(9) Uani 1 1 d .
C8 C 0.7390(4) 0.10704(15) 0.8542(3) 0.0264(9) Uani 1 1 d .
C9 C 0.6937(4) 0.12991(16) 0.9227(3) 0.0270(9) Uani 1 1 d .
H9A H 0.6052 0.1267 0.9175 0.032 Uiso 1 1 calc R
C10 C 0.7746(4) 0.15703(17) 0.9977(3) 0.0345(11) Uani 1 1 d .
H10A H 0.7411 0.1719 1.0434 0.041 Uiso 1 1 calc R
C11 C 0.9048(4) 0.16290(18) 1.0073(3) 0.0357(11) Uani 1 1 d .
C12 C 0.9504(4) 0.13998(17) 0.9402(3) 0.0361(11) Uani 1 1 d .
H12A H 1.0391 0.1430 0.9457 0.043 Uiso 1 1 calc R
C13 C 0.8694(4) 0.11270(17) 0.8653(3) 0.0328(10) Uani 1 1 d .
H13A H 0.9035 0.0974 0.8202 0.039 Uiso 1 1 calc R
C14 C 0.9938(5) 0.1939(2) 1.0875(4) 0.0557(15) Uani 1 1 d .
H14A H 0.9456 0.2072 1.1281 0.084 Uiso 1 1 calc R
H14B H 1.0311 0.2254 1.0642 0.084 Uiso 1 1 calc R
H14C H 1.0627 0.1692 1.1222 0.084 Uiso 1 1 calc R
C15 C 0.3658(4) -0.01811(16) 0.6877(3) 0.0278(9) Uani 1 1 d .
C16 C 0.3811(4) -0.06021(17) 0.7529(3) 0.0321(10) Uani 1 1 d .
H16A H 0.4601 -0.0634 0.8010 0.039 Uiso 1 1 calc R
C17 C 0.2835(4) -0.09728(18) 0.7488(3) 0.0362(11) Uani 1 1 d .
H17A H 0.2961 -0.1255 0.7941 0.043 Uiso 1 1 calc R
C18 C 0.1675(4) -0.09378(18) 0.6793(3) 0.0347(11) Uani 1 1 d .
C19 C 0.1529(4) -0.0525(2) 0.6142(3) 0.0399(11) Uani 1 1 d .
H19A H 0.0744 -0.0499 0.5655 0.048 Uiso 1 1 calc R
C20 C 0.2493(4) -0.01519(18) 0.6180(3) 0.0343(10) Uani 1 1 d .
H20A H 0.2359 0.0129 0.5724 0.041 Uiso 1 1 calc R
C21 C 0.0625(5) -0.1349(2) 0.6757(4) 0.0470(13) Uani 1 1 d .
H21A H -0.0126 -0.1267 0.6227 0.071 Uiso 1 1 calc R
H21B H 0.0387 -0.1326 0.7328 0.071 Uiso 1 1 calc R
H21C H 0.0933 -0.1723 0.6692 0.071 Uiso 1 1 calc R
C22 C 0.3750(4) 0.15735(18) 1.0156(3) 0.0283(10) Uani 1 1 d .
C23 C 0.3615(4) 0.21891(17) 1.0087(3) 0.0269(9) Uani 1 1 d .
C24 C 0.4248(4) 0.25367(17) 1.0819(3) 0.0297(10) Uani 1 1 d .
C25 C 0.4087(5) 0.31071(18) 1.0697(3) 0.0386(11) Uani 1 1 d .
H25A H 0.4533 0.3347 1.1183 0.046 Uiso 1 1 calc R
C26 C 0.3301(5) 0.3329(2) 0.9894(3) 0.0451(13) Uani 1 1 d .
H26A H 0.3188 0.3718 0.9834 0.054 Uiso 1 1 calc R
C27 C 0.2676(4) 0.29864(18) 0.9174(3) 0.0398(11) Uani 1 1 d .
H27A H 0.2130 0.3141 0.8619 0.048 Uiso 1 1 calc R
C28 C 0.2833(4) 0.24194(17) 0.9248(3) 0.0304(10) Uani 1 1 d .
C29 C 0.2231(4) 0.20837(17) 0.8415(3) 0.0305(10) Uani 1 1 d .
C30 C 0.0915(4) 0.21105(19) 0.7982(3) 0.0397(11) Uani 1 1 d .
H30A H 0.0388 0.2320 0.8251 0.048 Uiso 1 1 calc R
C31 C 0.0370(5) 0.1833(2) 0.7160(3) 0.0455(13) Uani 1 1 d .
H31A H -0.0531 0.1856 0.6874 0.055 Uiso 1 1 calc R
C32 C 0.1098(5) 0.15245(19) 0.6743(3) 0.0443(13) Uani 1 1 d .
C33 C 0.2412(5) 0.1499(2) 0.7186(3) 0.0427(12) Uani 1 1 d .
H33A H 0.2937 0.1288 0.6916 0.051 Uiso 1 1 calc R
C34 C 0.2969(4) 0.17699(18) 0.8002(3) 0.0361(11) Uani 1 1 d .
H34A H 0.3870 0.1743 0.8288 0.043 Uiso 1 1 calc R
C35 C 0.0506(6) 0.1239(2) 0.5831(4) 0.0701(18) Uani 1 1 d .
H35A H -0.0424 0.1301 0.5628 0.105 Uiso 1 1 calc R
H35B H 0.0679 0.0842 0.5903 0.105 Uiso 1 1 calc R
H35C H 0.0877 0.1388 0.5369 0.105 Uiso 1 1 calc R
C36 C 0.5021(4) 0.23452(17) 1.1744(3) 0.0294(10) Uani 1 1 d .
C37 C 0.4509(4) 0.19862(18) 1.2264(3) 0.0342(10) Uani 1 1 d .
H37A H 0.3690 0.1824 1.1991 0.041 Uiso 1 1 calc R
C38 C 0.5180(4) 0.18659(18) 1.3169(3) 0.0372(11) Uani 1 1 d .
H38A H 0.4809 0.1625 1.3510 0.045 Uiso 1 1 calc R
C39 C 0.6378(5) 0.20871(18) 1.3590(3) 0.0373(11) Uani 1 1 d .
C40 C 0.6902(4) 0.24359(18) 1.3086(3) 0.0365(11) Uani 1 1 d .
H40A H 0.7723 0.2594 1.3368 0.044 Uiso 1 1 calc R
C41 C 0.6247(4) 0.25601(17) 1.2172(3) 0.0340(10) Uani 1 1 d .
H41A H 0.6635 0.2794 1.1832 0.041 Uiso 1 1 calc R
C42 C 0.7085(5) 0.1947(2) 1.4592(3) 0.0508(14) Uani 1 1 d .
H42A H 0.7914 0.2138 1.4782 0.076 Uiso 1 1 calc R
H42B H 0.7226 0.1548 1.4654 0.076 Uiso 1 1 calc R
H42C H 0.6569 0.2066 1.4985 0.076 Uiso 1 1 calc R
C43 C 0.1380(4) 0.03215(19) 0.8108(3) 0.0343(10) Uani 1 1 d .
H43A H 0.1885 0.0569 0.7878 0.041 Uiso 1 1 calc R
C44 C 0.0249(4) 0.01343(19) 0.7511(3) 0.0348(11) Uani 1 1 d .
H44A H -0.0014 0.0248 0.6883 0.042 Uiso 1 1 calc R
C45 C -0.0511(4) -0.02242(17) 0.7834(3) 0.0298(10) Uani 1 1 d .
C46 C -0.0086(4) -0.03771(17) 0.8751(3) 0.0312(10) Uani 1 1 d .
H46A H -0.0586 -0.0617 0.8999 0.037 Uiso 1 1 calc R
C47 C 0.1084(4) -0.01755(17) 0.9309(3) 0.0311(10) Uani 1 1 d .
H47A H 0.1380 -0.0291 0.9936 0.037 Uiso 1 1 calc R
C48 C -0.1730(4) -0.04427(18) 0.7159(4) 0.0388(11) Uani 1 1 d .
C49 C -0.2628(4) -0.0757(2) 0.7534(4) 0.0510(14) Uani 1 1 d .
H49A H -0.3375 -0.0872 0.7025 0.077 Uiso 1 1 calc R
H49B H -0.2909 -0.0522 0.7961 0.077 Uiso 1 1 calc R
H49C H -0.2191 -0.1083 0.7864 0.077 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
O2 Fe1 O1 123.62(12) . .
O2 Fe1 O4 117.57(13) . .
O1 Fe1 O4 117.56(12) . .
O2 Fe1 N1 94.79(12) . .
O1 Fe1 N1 91.37(12) . .
O4 Fe1 N1 95.08(13) . .
O2 Fe1 O3 109.91(11) . .
O1 Fe1 O3 88.94(11) . .
O4 Fe1 O3 58.76(11) . .
N1 Fe1 O3 149.97(12) . .
C1 O1 Fe1 142.0(3) . .
C1 O2 Fe1 142.6(3) 3_657 .
C22 O3 Fe1 83.3(3) . .
C22 O4 Fe1 96.4(3) . .
C47 N1 C43 117.1(4) . .
C47 N1 Fe1 125.4(3) . .
C43 N1 Fe1 117.4(3) . .
O1 C1 O2 125.5(4) . 3_657
O1 C1 C2 118.8(4) . .
O2 C1 C2 115.6(4) 3_657 .
C3 C2 C7 120.6(4) . .
C3 C2 C1 119.9(3) . .
C7 C2 C1 119.5(3) . .
C4 C3 C2 118.5(4) . .
C4 C3 C15 118.6(4) . .
C2 C3 C15 122.8(4) . .
C5 C4 C3 121.0(4) . .
C6 C5 C4 120.1(4) . .
C5 C6 C7 121.5(4) . .
C6 C7 C2 118.3(4) . .
C6 C7 C8 118.7(4) . .
C2 C7 C8 123.0(4) . .
C13 C8 C9 116.9(4) . .
C13 C8 C7 120.1(4) . .
C9 C8 C7 122.9(4) . .
C10 C9 C8 121.5(4) . .
C9 C10 C11 120.9(4) . .
C12 C11 C10 117.9(4) . .
C12 C11 C14 120.4(4) . .
C10 C11 C14 121.6(5) . .
C11 C12 C13 121.1(4) . .
C12 C13 C8 121.7(4) . .
C20 C15 C16 117.6(4) . .
C20 C15 C3 120.1(4) . .
C16 C15 C3 122.3(4) . .
C17 C16 C15 121.2(4) . .
C16 C17 C18 120.8(4) . .
C19 C18 C17 118.0(4) . .
C19 C18 C21 122.1(4) . .
C17 C18 C21 119.9(4) . .
C20 C19 C18 121.7(4) . .
C19 C20 C15 120.7(4) . .
O3 C22 O4 119.9(4) . .
O3 C22 C23 122.2(4) . .
O4 C22 C23 117.8(4) . .
C24 C23 C28 119.7(4) . .
C24 C23 C22 122.0(4) . .
C28 C23 C22 118.3(4) . .
C23 C24 C25 118.6(4) . .
C23 C24 C36 124.6(4) . .
C25 C24 C36 116.7(4) . .
C26 C25 C24 121.7(4) . .
C25 C26 C27 119.6(4) . .
C26 C27 C28 121.0(4) . .
C27 C28 C23 119.4(4) . .
C27 C28 C29 117.6(4) . .
C23 C28 C29 122.9(4) . .
C34 C29 C30 118.2(4) . .
C34 C29 C28 121.2(4) . .
C30 C29 C28 120.4(4) . .
C31 C30 C29 120.3(5) . .
C32 C31 C30 121.8(5) . .
C31 C32 C33 117.3(5) . .
C31 C32 C35 121.6(5) . .
C33 C32 C35 121.1(5) . .
C34 C33 C32 121.7(5) . .
C33 C34 C29 120.7(4) . .
C41 C36 C37 117.3(4) . .
C41 C36 C24 121.0(4) . .
C37 C36 C24 121.3(4) . .
C38 C37 C36 120.7(4) . .
C37 C38 C39 121.6(4) . .
C40 C39 C38 118.5(4) . .
C40 C39 C42 121.5(4) . .
C38 C39 C42 120.0(4) . .
C39 C40 C41 120.9(4) . .
C40 C41 C36 120.9(4) . .
N1 C43 C44 123.4(4) . .
C43 C44 C45 119.3(4) . .
C46 C45 C44 118.0(4) . .
C46 C45 C48 123.3(4) . .
C44 C45 C48 118.6(4) . .
C45 C46 C47 119.1(4) . .
N1 C47 C46 123.0(4) . .
O5 C48 C49 122.4(5) . .
O5 C48 C45 119.7(5) . .
C49 C48 C45 118.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.965(3) .
Fe1 O1 2.025(3) .
Fe1 O4 2.048(3) .
Fe1 N1 2.137(3) .
Fe1 O3 2.359(3) .
O1 C1 1.239(5) .
O2 C1 1.272(5) 3_657
O3 C22 1.238(5) .
O4 C22 1.279(5) .
O5 C48 1.210(6) .
N1 C47 1.338(5) .
N1 C43 1.345(5) .
C1 O2 1.272(5) 3_657
C1 C2 1.504(6) .
C2 C3 1.406(5) .
C2 C7 1.413(6) .
C3 C4 1.396(6) .
C3 C15 1.489(6) .
C4 C5 1.378(6) .
C5 C6 1.372(6) .
C6 C7 1.389(6) .
C7 C8 1.493(6) .
C8 C13 1.391(6) .
C8 C9 1.395(6) .
C9 C10 1.378(6) .
C10 C11 1.393(6) .
C11 C12 1.380(6) .
C11 C14 1.508(6) .
C12 C13 1.380(6) .
C15 C20 1.389(6) .
C15 C16 1.396(6) .
C16 C17 1.382(6) .
C17 C18 1.383(6) .
C18 C19 1.381(6) .
C18 C21 1.509(6) .
C19 C20 1.377(6) .
C22 C23 1.500(6) .
C23 C24 1.398(6) .
C23 C28 1.416(6) .
C24 C25 1.399(6) .
C24 C36 1.477(6) .
C25 C26 1.371(6) .
C26 C27 1.378(7) .
C27 C28 1.385(6) .
C28 C29 1.481(6) .
C29 C34 1.389(6) .
C29 C30 1.390(6) .
C30 C31 1.384(7) .
C31 C32 1.378(7) .
C32 C33 1.390(7) .
C32 C35 1.507(7) .
C33 C34 1.371(6) .
C36 C41 1.400(6) .
C36 C37 1.402(6) .
C37 C38 1.377(6) .
C38 C39 1.380(6) .
C39 C40 1.376(6) .
C39 C42 1.520(6) .
C40 C41 1.388(6) .
C43 C44 1.369(6) .
C44 C45 1.390(6) .
C45 C46 1.378(6) .
C45 C48 1.509(6) .
C46 C47 1.391(6) .
C48 C49 1.486(7) .
