#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314746.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_4314746
loop_
_publ_author_name
'Jun Wang'
'Mark P. Schopfer'
'Simona C. Puiu'
'Amy A. N. Sarjeant'
'Kenneth D. Karlin'
_publ_section_title
;
 Reductive Coupling of Nitrogen Monoxide (.NO) Facilitated by Heme/Copper
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1404
_journal_page_last               1419
_journal_paper_doi               10.1021/ic901431r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C52 H36 F8 Fe N4 O2, 2(C4 H8 O), F6 Sb'
_chemical_formula_sum            'C60 H52 F14 Fe N4 O4 Sb'
_chemical_formula_weight         1336.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 11 11:06:54 2007'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0838(2)
_cell_length_b                   28.9427(6)
_cell_length_c                   11.7757(3)
_cell_measurement_reflns_used    20714
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.8812
_cell_measurement_theta_min      3.8064
_cell_volume                     3351.60(13)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega phi scans'
_diffrn_orient_matrix_UB_11      -0.0539797764
_diffrn_orient_matrix_UB_12      -0.0032648979
_diffrn_orient_matrix_UB_13      -0.0493034693
_diffrn_orient_matrix_UB_21      -0.0123447278
_diffrn_orient_matrix_UB_22      0.0241294624
_diffrn_orient_matrix_UB_23      -0.0025723591
_diffrn_orient_matrix_UB_31      0.0461352166
_diffrn_orient_matrix_UB_32      0.0026085963
_diffrn_orient_matrix_UB_33      -0.0370714845
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44874
_diffrn_reflns_resolution_max    0.73
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.82
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.8512
_exptl_crystal_size_mid          0.3479
_exptl_crystal_size_min          0.1684
_platon_squeeze_details
;
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²+18.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                7395
_reflns_number_total             9137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901431r_si_002.cif
_cod_data_source_block           x0414
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4314746
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_cell_measurement_resolution_max 0.69
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Jun Wang'
_jhu_scientist_phone             x6-7937
_jhu_scientist_email             jun.wang@jhu.edu
_jhu_identifying_number          x0414
_jhu_xray_labbook                II-100
_jhu_crystalization_labbook      p148
_jhu_crystalization_solvent      'Tetrahydrofuran, Pentane'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.5000 1.0000 0.5000 0.01844(18) Uani 1 2 d S . .
F1 F 0.3368(3) 0.84786(11) 0.7406(3) 0.0379(7) Uani 1 1 d . . .
F2 F 0.5878(3) 0.96722(10) 0.9555(2) 0.0362(7) Uani 1 1 d . . .
F3 F 0.7293(4) 0.85395(14) 0.2858(3) 0.0548(10) Uani 1 1 d . . .
F4 F 1.0152(3) 0.93804(13) 0.5804(3) 0.0457(8) Uani 1 1 d . . .
O1 O 0.3422(3) 0.96293(11) 0.3860(3) 0.0247(7) Uani 1 1 d . . .
N1 N 0.3812(4) 1.00360(12) 0.6185(3) 0.0186(7) Uani 1 1 d . . .
N2 N 0.5827(4) 0.94024(12) 0.5713(3) 0.0203(7) Uani 1 1 d . . .
C1 C 0.2831(4) 1.03609(15) 0.6245(3) 0.0201(8) Uani 1 1 d . . .
C2 C 0.2206(4) 1.02592(15) 0.7197(4) 0.0221(8) Uani 1 1 d . . .
H2A H 0.1492 1.0428 0.7414 0.027 Uiso 1 1 calc R . .
C3 C 0.2834(4) 0.98738(16) 0.7735(4) 0.0227(9) Uani 1 1 d . . .
H3A H 0.2654 0.9726 0.8405 0.027 Uiso 1 1 calc R . .
C4 C 0.3822(4) 0.97347(14) 0.7088(3) 0.0186(8) Uani 1 1 d . . .
C5 C 0.4662(4) 0.93462(14) 0.7348(3) 0.0191(8) Uani 1 1 d . . .
C6 C 0.5582(4) 0.91907(14) 0.6703(3) 0.0188(8) Uani 1 1 d . . .
C7 C 0.6450(5) 0.87954(15) 0.6998(4) 0.0230(9) Uani 1 1 d . . .
H7A H 0.6470 0.8590 0.7631 0.028 Uiso 1 1 calc R . .
C8 C 0.7240(5) 0.87701(16) 0.6198(4) 0.0257(9) Uani 1 1 d . . .
H8A H 0.7918 0.8545 0.6168 0.031 Uiso 1 1 calc R . .
C9 C 0.6850(5) 0.91506(15) 0.5405(4) 0.0214(8) Uani 1 1 d . . .
C10 C 0.7498(5) 0.92600(14) 0.4502(4) 0.0210(8) Uani 1 1 d . . .
C11 C 0.4604(4) 0.90854(15) 0.8431(3) 0.0194(8) Uani 1 1 d . . .
C12 C 0.3965(5) 0.86664(17) 0.8446(4) 0.0267(9) Uani 1 1 d . . .
C13 C 0.3915(5) 0.84263(17) 0.9452(4) 0.0289(10) Uani 1 1 d . . .
H13A H 0.3463 0.8137 0.9418 0.035 Uiso 1 1 calc R . .
C14 C 0.4537(5) 0.86191(19) 1.0501(4) 0.0320(11) Uani 1 1 d . . .
H14A H 0.4508 0.8462 1.1204 0.038 Uiso 1 1 calc R . .
C15 C 0.5200(5) 0.90358(18) 1.0546(4) 0.0303(10) Uani 1 1 d . . .
H15A H 0.5639 0.9166 1.1273 0.036 Uiso 1 1 calc R . .
C16 C 0.5217(5) 0.92611(16) 0.9517(4) 0.0257(9) Uani 1 1 d . . .
C17 C 0.8665(5) 0.89632(15) 0.4350(4) 0.0222(9) Uani 1 1 d . . .
C18 C 0.8537(6) 0.86107(18) 0.3544(4) 0.0332(11) Uani 1 1 d . . .
C19 C 0.9605(6) 0.8334(2) 0.3408(5) 0.0399(13) Uani 1 1 d . . .
H19A H 0.9474 0.8095 0.2841 0.048 Uiso 1 1 calc R . .
C20 C 1.0866(6) 0.8414(2) 0.4116(5) 0.0434(14) Uani 1 1 d . . .
H20A H 1.1610 0.8223 0.4042 0.052 Uiso 1 1 calc R . .
C21 C 1.1070(5) 0.8764(2) 0.4927(4) 0.0342(11) Uani 1 1 d . . .
H21A H 1.1945 0.8819 0.5406 0.041 Uiso 1 1 calc R . .
C22 C 0.9971(5) 0.90307(17) 0.5026(4) 0.0277(10) Uani 1 1 d . . .
C23 C 0.3614(5) 0.92374(16) 0.3136(4) 0.0279(9) Uani 1 1 d . . .
H23A H 0.3470 0.8942 0.3516 0.033 Uiso 1 1 calc R . .
H23B H 0.4542 0.9239 0.2986 0.033 Uiso 1 1 calc R . .
C24 C 0.2564(5) 0.93025(18) 0.2025(4) 0.0317(10) Uani 1 1 d . . .
H24A H 0.2331 0.9005 0.1613 0.038 Uiso 1 1 calc R . .
H24B H 0.2881 0.9523 0.1499 0.038 Uiso 1 1 calc R . .
C25 C 0.1360(5) 0.94964(17) 0.2457(4) 0.0283(10) Uani 1 1 d . . .
H25A H 0.0745 0.9673 0.1837 0.034 Uiso 1 1 calc R . .
H25B H 0.0838 0.9246 0.2731 0.034 Uiso 1 1 calc R . .
C26 C 0.2025(5) 0.98095(18) 0.3456(4) 0.0298(10) Uani 1 1 d . . .
H26A H 0.2044 1.0133 0.3187 0.036 Uiso 1 1 calc R . .
H26B H 0.1525 0.9798 0.4090 0.036 Uiso 1 1 calc R . .
Sb1 Sb 0.20816(4) 0.7500 0.15541(4) 0.02211(12) Uani 1 2 d S . .
F5 F 0.2087(6) 0.68606(12) 0.1566(4) 0.0756(15) Uani 1 1 d . . .
F8 F 0.2231(6) 0.7500 0.3160(4) 0.0508(13) Uani 1 2 d S . .
F7 F 0.0223(5) 0.7500 0.1406(6) 0.076(2) Uani 1 2 d S . .
F6 F 0.1925(7) 0.7500 -0.0047(4) 0.0580(15) Uani 1 2 d S . .
F9 F 0.3938(6) 0.7500 0.1694(7) 0.093(2) Uani 1 2 d S . .
O1S O 1.0209(5) 0.54982(15) 0.9140(5) 0.0547(12) Uani 1 1 d . . .
C1S C 0.8934(6) 0.55359(19) 0.9417(5) 0.0394(12) Uani 1 1 d . . .
H1SA H 0.8820 0.5293 0.9980 0.047 Uiso 1 1 calc R . .
H1SB H 0.8200 0.5503 0.8708 0.047 Uiso 1 1 calc R . .
C2S C 0.8888(6) 0.6009(2) 0.9942(5) 0.0422(13) Uani 1 1 d . . .
H2SA H 0.9291 0.6006 1.0789 0.051 Uiso 1 1 calc R . .
H2SB H 0.7945 0.6127 0.9808 0.051 Uiso 1 1 calc R . .
C3S C 0.9743(6) 0.6294(2) 0.9285(6) 0.0429(13) Uani 1 1 d . . .
H3SA H 0.9159 0.6469 0.8642 0.052 Uiso 1 1 calc R . .
H3SB H 1.0332 0.6514 0.9813 0.052 Uiso 1 1 calc R . .
C4S C 1.0568(8) 0.5945(2) 0.8829(7) 0.0553(17) Uani 1 1 d . . .
H4SA H 1.0405 0.5970 0.7971 0.066 Uiso 1 1 calc R . .
H4SB H 1.1547 0.6000 0.9158 0.066 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9.00 10.00 -9.00 0.0726
-11.00 6.00 13.00 0.4381
11.00 -3.00 -13.00 0.4042
8.00 31.00 -7.00 0.2525
-1.00 -41.00 0.00 0.1393
3.00 40.00 0.00 0.1572
4.00 -33.00 -9.00 0.2814
10.00 7.00 9.00 0.0822
-9.00 -15.00 -8.00 0.0827
8.00 -1.00 -15.00 0.3908
9.00 15.00 8.00 0.0857
-8.00 22.00 -8.00 0.1062
11.00 15.00 6.00 0.0920
4.00 17.00 -15.00 0.3134
0.00 41.00 1.00 0.1971
-4.00 8.00 16.00 0.3974
11.00 -24.00 -4.00 0.2886
-10.00 -16.00 12.00 0.4114
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
N2 Fe1 N2 179.999(1) . 3_676 ?
N2 Fe1 N1 89.40(14) . 3_676 ?
N2 Fe1 N1 90.60(14) 3_676 3_676 ?
N2 Fe1 N1 90.60(14) . . ?
N2 Fe1 N1 89.40(14) 3_676 . ?
N1 Fe1 N1 179.999(1) 3_676 . ?
N2 Fe1 O1 90.74(14) . . ?
N2 Fe1 O1 89.26(14) 3_676 . ?
N1 Fe1 O1 90.77(13) 3_676 . ?
N1 Fe1 O1 89.23(13) . . ?
N2 Fe1 O1 89.26(14) . 3_676 ?
N2 Fe1 O1 90.74(14) 3_676 3_676 ?
N1 Fe1 O1 89.23(13) 3_676 3_676 ?
N1 Fe1 O1 90.77(13) . 3_676 ?
O1 Fe1 O1 180.00(15) . 3_676 ?
C23 O1 C26 109.1(3) . . ?
C23 O1 Fe1 125.6(3) . . ?
C26 O1 Fe1 123.4(3) . . ?
C4 N1 C1 106.0(3) . . ?
C4 N1 Fe1 126.5(3) . . ?
C1 N1 Fe1 127.5(3) . . ?
C9 N2 C6 105.7(3) . . ?
C9 N2 Fe1 127.5(3) . . ?
C6 N2 Fe1 126.4(3) . . ?
N1 C1 C10 125.2(4) . 3_676 ?
N1 C1 C2 110.2(4) . . ?
C10 C1 C2 124.6(4) 3_676 . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
N1 C4 C5 125.4(4) . . ?
N1 C4 C3 110.2(4) . . ?
C5 C4 C3 124.4(4) . . ?
C6 C5 C4 125.6(4) . . ?
C6 C5 C11 117.2(4) . . ?
C4 C5 C11 117.2(4) . . ?
N2 C6 C5 125.3(4) . . ?
N2 C6 C7 110.1(3) . . ?
C5 C6 C7 124.6(4) . . ?
C8 C7 C6 107.1(4) . . ?
C8 C7 H7A 126.5 . . ?
C6 C7 H7A 126.5 . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
N2 C9 C10 125.6(4) . . ?
N2 C9 C8 110.3(4) . . ?
C10 C9 C8 123.9(4) . . ?
C1 C10 C9 124.6(4) 3_676 . ?
C1 C10 C17 117.3(4) 3_676 . ?
C9 C10 C17 118.1(4) . . ?
C12 C11 C16 115.2(4) . . ?
C12 C11 C5 124.3(4) . . ?
C16 C11 C5 120.5(4) . . ?
F1 C12 C11 117.3(4) . . ?
F1 C12 C13 118.7(4) . . ?
C11 C12 C13 124.0(5) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
F2 C16 C15 119.1(4) . . ?
F2 C16 C11 117.8(4) . . ?
C15 C16 C11 123.1(5) . . ?
C18 C17 C22 115.4(4) . . ?
C18 C17 C10 123.3(4) . . ?
C22 C17 C10 121.3(4) . . ?
F3 C18 C19 119.2(5) . . ?
F3 C18 C17 117.2(4) . . ?
C19 C18 C17 123.5(5) . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
F4 C22 C21 119.2(5) . . ?
F4 C22 C17 117.5(4) . . ?
C21 C22 C17 123.3(5) . . ?
O1 C23 C24 104.6(4) . . ?
O1 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O1 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C23 C24 C25 102.4(4) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 103.3(4) . . ?
C26 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
O1 C26 C25 105.4(4) . . ?
O1 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
O1 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
F9 Sb1 F7 179.7(3) . . ?
F9 Sb1 F5 89.90(17) . . ?
F7 Sb1 F5 90.10(17) . . ?
F9 Sb1 F5 89.90(17) . 4_575 ?
F7 Sb1 F5 90.10(17) . 4_575 ?
F5 Sb1 F5 179.1(3) . 4_575 ?
F9 Sb1 F6 87.0(3) . . ?
F7 Sb1 F6 92.8(3) . . ?
F5 Sb1 F6 90.42(13) . . ?
F5 Sb1 F6 90.42(13) 4_575 . ?
F9 Sb1 F8 93.3(3) . . ?
F7 Sb1 F8 87.0(3) . . ?
F5 Sb1 F8 89.58(13) . . ?
F5 Sb1 F8 89.58(13) 4_575 . ?
F6 Sb1 F8 179.8(3) . . ?
C1S O1S C4S 106.9(5) . . ?
O1S C1S C2S 106.2(5) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C1S C2S C3S 102.2(5) . . ?
C1S C2S H2SA 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.2 . . ?
C4S C3S C2S 103.9(5) . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 109.5(5) . . ?
O1S C4S H4SA 109.8 . . ?
C3S C4S H4SA 109.8 . . ?
O1S C4S H4SB 109.8 . . ?
C3S C4S H4SB 109.8 . . ?
H4SA C4S H4SB 108.2 . . ?
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 N2 2.021(3) . ?
Fe1 N2 2.021(3) 3_676 ?
Fe1 N1 2.033(3) 3_676 ?
Fe1 N1 2.033(3) . ?
Fe1 O1 2.131(3) . ?
Fe1 O1 2.131(3) 3_676 ?
F1 C12 1.353(6) . ?
F2 C16 1.360(6) . ?
F3 C18 1.349(6) . ?
F4 C22 1.351(6) . ?
O1 C23 1.458(5) . ?
O1 C26 1.478(5) . ?
N1 C4 1.374(5) . ?
N1 C1 1.378(5) . ?
N2 C9 1.376(5) . ?
N2 C6 1.387(5) . ?
C1 C10 1.399(6) 3_676 ?
C1 C2 1.433(6) . ?
C2 C3 1.367(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.439(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(6) . ?
C5 C6 1.397(6) . ?
C5 C11 1.495(5) . ?
C6 C7 1.436(6) . ?
C7 C8 1.364(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.441(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(6) . ?
C10 C1 1.400(6) 3_676 ?
C10 C17 1.499(6) . ?
C11 C12 1.375(6) . ?
C11 C16 1.388(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.374(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15A 0.9500 . ?
C17 C18 1.380(6) . ?
C17 C22 1.393(7) . ?
C18 C19 1.379(7) . ?
C19 C20 1.376(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(6) . ?
C21 H21A 0.9500 . ?
C23 C24 1.502(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Sb1 F9 1.843(5) . ?
Sb1 F7 1.843(5) . ?
Sb1 F5 1.851(4) . ?
Sb1 F5 1.851(4) 4_575 ?
Sb1 F6 1.857(5) . ?
Sb1 F8 1.863(5) . ?
O1S C1S 1.399(7) . ?
O1S C4S 1.412(7) . ?
C1S C2S 1.507(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.522(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.483(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 O1 C23 -49.6(3) . . . . ?
N2 Fe1 O1 C23 130.4(3) 3_676 . . . ?
N1 Fe1 O1 C23 39.8(3) 3_676 . . . ?
N1 Fe1 O1 C23 -140.2(3) . . . . ?
N2 Fe1 O1 C26 147.7(3) . . . . ?
N2 Fe1 O1 C26 -32.3(3) 3_676 . . . ?
N1 Fe1 O1 C26 -122.9(3) 3_676 . . . ?
N1 Fe1 O1 C26 57.1(3) . . . . ?
N2 Fe1 N1 C4 3.0(4) . . . . ?
N2 Fe1 N1 C4 -177.0(4) 3_676 . . . ?
O1 Fe1 N1 C4 93.7(4) . . . . ?
O1 Fe1 N1 C4 -86.3(4) 3_676 . . . ?
N2 Fe1 N1 C1 -176.4(4) . . . . ?
N2 Fe1 N1 C1 3.6(4) 3_676 . . . ?
O1 Fe1 N1 C1 -85.6(4) . . . . ?
O1 Fe1 N1 C1 94.4(4) 3_676 . . . ?
N1 Fe1 N2 C9 3.5(4) 3_676 . . . ?
N1 Fe1 N2 C9 -176.5(4) . . . . ?
O1 Fe1 N2 C9 94.2(4) . . . . ?
O1 Fe1 N2 C9 -85.8(4) 3_676 . . . ?
N1 Fe1 N2 C6 175.6(4) 3_676 . . . ?
N1 Fe1 N2 C6 -4.4(4) . . . . ?
O1 Fe1 N2 C6 -93.7(4) . . . . ?
O1 Fe1 N2 C6 86.3(4) 3_676 . . . ?
C4 N1 C1 C10 178.6(4) . . . 3_676 ?
Fe1 N1 C1 C10 -1.9(6) . . . 3_676 ?
C4 N1 C1 C2 -0.5(5) . . . . ?
Fe1 N1 C1 C2 179.0(3) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C10 C1 C2 C3 -177.9(4) 3_676 . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 N1 C4 C5 179.4(4) . . . . ?
Fe1 N1 C4 C5 -0.1(6) . . . . ?
C1 N1 C4 C3 -0.4(5) . . . . ?
Fe1 N1 C4 C3 -179.8(3) . . . . ?
C2 C3 C4 N1 1.1(5) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
N1 C4 C5 C6 -3.0(7) . . . . ?
C3 C4 C5 C6 176.7(4) . . . . ?
N1 C4 C5 C11 174.7(4) . . . . ?
C3 C4 C5 C11 -5.6(6) . . . . ?
C9 N2 C6 C5 176.7(4) . . . . ?
Fe1 N2 C6 C5 3.2(6) . . . . ?
C9 N2 C6 C7 -1.2(5) . . . . ?
Fe1 N2 C6 C7 -174.7(3) . . . . ?
C4 C5 C6 N2 1.3(7) . . . . ?
C11 C5 C6 N2 -176.4(4) . . . . ?
C4 C5 C6 C7 178.9(4) . . . . ?
C11 C5 C6 C7 1.2(7) . . . . ?
N2 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C8 -177.0(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 N2 C9 C10 -175.0(4) . . . . ?
Fe1 N2 C9 C10 -1.6(7) . . . . ?
C6 N2 C9 C8 1.0(5) . . . . ?
Fe1 N2 C9 C8 174.4(3) . . . . ?
C7 C8 C9 N2 -0.5(6) . . . . ?
C7 C8 C9 C10 175.6(4) . . . . ?
N2 C9 C10 C1 -1.8(8) . . . 3_676 ?
C8 C9 C10 C1 -177.3(4) . . . 3_676 ?
N2 C9 C10 C17 175.6(4) . . . . ?
C8 C9 C10 C17 0.1(7) . . . . ?
C6 C5 C11 C12 -77.0(6) . . . . ?
C4 C5 C11 C12 105.1(5) . . . . ?
C6 C5 C11 C16 103.1(5) . . . . ?
C4 C5 C11 C16 -74.9(5) . . . . ?
C16 C11 C12 F1 -179.2(4) . . . . ?
C5 C11 C12 F1 0.9(6) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
C5 C11 C12 C13 -180.0(4) . . . . ?
F1 C12 C13 C14 179.4(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 F2 -179.6(4) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C12 C11 C16 F2 179.3(4) . . . . ?
C5 C11 C16 F2 -0.8(6) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C5 C11 C16 C15 -179.9(4) . . . . ?
C1 C10 C17 C18 -84.1(6) 3_676 . . . ?
C9 C10 C17 C18 98.4(5) . . . . ?
C1 C10 C17 C22 95.6(5) 3_676 . . . ?
C9 C10 C17 C22 -81.9(6) . . . . ?
C22 C17 C18 F3 -178.9(4) . . . . ?
C10 C17 C18 F3 0.8(7) . . . . ?
C22 C17 C18 C19 0.9(8) . . . . ?
C10 C17 C18 C19 -179.4(5) . . . . ?
F3 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C20 C21 C22 F4 -179.0(5) . . . . ?
C20 C21 C22 C17 0.3(8) . . . . ?
C18 C17 C22 F4 178.2(4) . . . . ?
C10 C17 C22 F4 -1.5(7) . . . . ?
C18 C17 C22 C21 -1.1(7) . . . . ?
C10 C17 C22 C21 179.2(4) . . . . ?
C26 O1 C23 C24 22.4(5) . . . . ?
Fe1 O1 C23 C24 -142.4(3) . . . . ?
O1 C23 C24 C25 -36.9(5) . . . . ?
C23 C24 C25 C26 37.4(5) . . . . ?
C23 O1 C26 C25 1.4(5) . . . . ?
Fe1 O1 C26 C25 166.6(3) . . . . ?
C24 C25 C26 O1 -24.2(5) . . . . ?
C4S O1S C1S C2S -32.6(7) . . . . ?
O1S C1S C2S C3S 32.9(6) . . . . ?
C1S C2S C3S C4S -20.4(7) . . . . ?
C1S O1S C4S C3S 19.1(8) . . . . ?
C2S C3S C4S O1S 2.1(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.093 0.250 0.332 383 -2 ' '
2 -0.144 0.750 0.667 383 -2 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_scan_number
_diffrn_scan_type
_diffrn_scan_start
_diffrn_scan_end
_diffrn_scan_width
_diffrn_scan_exptime
_diffrn_scan_omega
_diffrn_scan_theta
_diffrn_scan_kappa
_diffrn_scan_phi
_diffrn_scan_omega1
_diffrn_scan_theta1
_diffrn_scan_frames
1 omega -1.00 51.00 1.00 5.00 - 26.12 45.00 240.00 0.00 0.00 52
2 omega -51.00 -14.00 1.00 5.00 - 26.12 153.00 118.00 0.00 0.00 37
3 omega 0.00 46.00 1.00 5.00 - 26.12 -129.00 90.00 0.00 0.00 46
4 omega -51.00 -14.00 1.00 5.00 - 26.12 153.00 -76.00 0.00 0.00 37
5 omega 47.00 99.00 1.00 5.00 - 26.12 45.00 0.00 0.00 0.00 52
6 omega 42.00 88.00 1.00 5.00 - 26.12 -129.00 90.00 0.00 0.00 46
7 omega -99.00 -45.00 1.00 5.00 - -26.75 -75.00 120.00 0.00 0.00 54
8 omega -61.00 -14.00 1.00 5.00 - -26.75 153.00 103.00 0.00 0.00 47
9 omega -49.00 5.00 1.00 5.00 - -26.75 -75.00 120.00 0.00 0.00 54
10 phi 28.00 92.00 1.00 5.00 -40.00 -26.75 0.00 - 0.00 0.00 64
11 phi -2.00 62.00 1.00 5.00 40.00 26.12 0.00 - 0.00 0.00 64
12 phi -92.00 -29.00 1.00 5.00 40.00 26.12 0.00 - 0.00 0.00 63
13 phi -62.00 -14.00 1.00 5.00 -40.00 -26.75 0.00 - 0.00 0.00 48
#END Loops that were not found in dictionaries
