#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:22:46 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225188.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_7225188
loop_
_publ_author_name
'Beldon, Patrick J.'
'Henke, Sebastian'
'Monserrat, Bartomeu'
'Tominaka, Satoshi'
'Stock, Norbert'
'Cheetham, Anthony K.'
_publ_section_title
;
 Transition metal coordination complexes of chrysazin
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5121
_journal_paper_doi               10.1039/C5CE00792E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C34 H28 Fe N2 O10'
_chemical_formula_sum            'C34 H28 Fe N2 O10'
_chemical_formula_weight         680.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.448(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0131(4)
_cell_length_b                   8.4169(4)
_cell_length_c                   18.1414(8)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    269.95(10)
_cell_measurement_theta_max      67.4910
_cell_measurement_theta_min      4.7180
_cell_volume                     1503.59(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      269.95(10)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -25.00    2.00   1.0000    1.0900
omega____ theta____ kappa____ phi______ frames
    -      -26.1037  -99.0000  -60.0000 27

  2 omega  -96.00  -68.00   1.0000    1.0900
omega____ theta____ kappa____ phi______ frames
    -      -26.1037 -178.0000   60.0000 28

  3 omega  -13.00   27.00   1.0000    1.0900
omega____ theta____ kappa____ phi______ frames
    -      -26.1037  -99.0000  -30.0000 40

  4 omega   -8.00   43.00   1.0000    1.0900
omega____ theta____ kappa____ phi______ frames
    -       26.1037   57.0000  150.0000 51

  5 omega   47.00   93.00   1.0000    1.0900
omega____ theta____ kappa____ phi______ frames
    -       26.1037   57.0000  150.0000 46

  6 omega -154.00 -127.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      -67.8019  -94.0000   30.0000 27

  7 omega  -95.00  -47.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      -67.8019  -61.0000  -60.0000 48

  8 omega -143.00 -102.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      -67.8019  -61.0000  -60.0000 41

  9 omega   88.00  133.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -       67.8019  111.0000  -60.0000 45

 10 omega   39.00  136.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -       67.8019   61.0000  120.0000 97

 11 omega   13.00   81.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -       67.8019  -94.0000 -120.0000 68

 12 omega  -19.00    7.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -       67.8019  -94.0000 -120.0000 26

 13 omega  -16.00   50.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -       67.8019  -30.0000 -150.0000 66

 14 omega   31.00   56.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   21.0000    0.0000 25

 15 omega  105.00  131.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000    0.0000 26

 16 omega   31.00   71.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000  150.0000 40

 17 omega   90.00  119.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000  -30.0000 29

 18 omega  110.00  178.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  104.0000 -180.0000 68

 19 omega   32.00   60.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000   30.0000 28

 20 omega   74.00  122.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000  -60.0000 48

 21 omega  123.00  150.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -21.0000   90.0000 27

 22 omega   30.00   73.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000   90.0000 43

 23 omega   36.00   75.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -43.0000 -150.0000 39

 24 omega  125.00  177.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -21.0000  150.0000 52

 25 omega   58.00  152.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000 -180.0000 94

 26 omega  126.00  167.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000  -30.0000 41

 27 omega  140.00  168.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  -90.0000 28

 28 omega  151.00  178.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   65.0000    0.0000 27

 29 omega   52.00   78.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -104.0000  150.0000 26

 30 omega  121.00  154.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000   21.0000    0.0000 33

 31 omega   48.00   73.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -65.0000 -150.0000 25

 32 omega  144.00  172.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000  120.0000 28

 33 omega  116.00  145.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -21.0000  -30.0000 29

 34 omega  133.00  174.00   1.0000    4.3500
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -32.0000   60.0000 41
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1300217000
_diffrn_orient_matrix_UB_12      0.0399622000
_diffrn_orient_matrix_UB_13      -0.0304284000
_diffrn_orient_matrix_UB_21      -0.0696005000
_diffrn_orient_matrix_UB_22      0.1488298000
_diffrn_orient_matrix_UB_23      -0.0387647000
_diffrn_orient_matrix_UB_31      0.0523363000
_diffrn_orient_matrix_UB_32      0.0985416000
_diffrn_orient_matrix_UB_33      0.0709530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5822
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.438
_diffrn_reflns_theta_max         67.438
_diffrn_reflns_theta_min         4.719
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4481
_exptl_crystal_size_mid          0.2249
_exptl_crystal_size_min          0.1057
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0725P)²+0.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2349
_reflns_number_total             2679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00792e2.cif
_cod_data_source_block           FeChrys-1
_cod_depositor_comments
'Adding full bibliography for 7225182--7225192.cif.'
_cod_original_cell_volume        1503.60(12)
_cod_database_code               7225188
_chemical_oxdiff_formula         'Fe2 C34 N2 O10 H26'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 93.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_shelxl_version_number     2014/7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5000 0.5000 0.5000 0.04123(18) Uani 1 2 d S T P
O1 O 0.45978(14) 0.58276(18) 0.59613(8) 0.0472(4) Uani 1 1 d . . .
O2 O 0.30011(13) 0.43370(19) 0.47768(7) 0.0428(3) Uani 1 1 d . . .
O3 O 0.16337(18) 0.2729(2) 0.37171(9) 0.0589(4) Uani 1 1 d . . .
H3 H 0.232(3) 0.338(4) 0.3971(18) 0.088 Uiso 1 1 d R . .
O4 O -0.07364(17) 0.3253(2) 0.65152(9) 0.0630(5) Uani 1 1 d . . .
O5 O 0.46745(17) 0.73420(19) 0.44806(9) 0.0539(4) Uani 1 1 d . . .
N1 N 0.37694(18) 0.9011(2) 0.35503(10) 0.0469(4) Uani 1 1 d . . .
C1 C 0.3659(2) 0.6141(3) 0.70344(11) 0.0476(5) Uani 1 1 d . . .
H1 H 0.4426 0.6705 0.7255 0.057 Uiso 1 1 calc R . .
C2 C 0.3592(2) 0.5540(3) 0.62944(11) 0.0404(4) Uani 1 1 d . . .
C3 C 0.2391(2) 0.4661(2) 0.59740(11) 0.0369(4) Uani 1 1 d . . .
C4 C 0.21766(18) 0.4064(2) 0.52187(10) 0.0359(4) Uani 1 1 d . . .
C5 C 0.09677(19) 0.3123(2) 0.49228(11) 0.0377(4) Uani 1 1 d . . .
C6 C 0.0763(2) 0.2476(3) 0.41919(12) 0.0438(5) Uani 1 1 d . . .
C7 C -0.0376(2) 0.1556(3) 0.39298(13) 0.0534(5) Uani 1 1 d . . .
H7 H -0.0497 0.1130 0.3449 0.064 Uiso 1 1 calc R . .
C8 C -0.1321(2) 0.1271(3) 0.43720(14) 0.0559(6) Uani 1 1 d . . .
H8 H -0.2079 0.0654 0.4189 0.067 Uiso 1 1 calc R . .
C9 C -0.1160(2) 0.1891(3) 0.50889(13) 0.0498(5) Uani 1 1 d . . .
H9 H -0.1808 0.1695 0.5385 0.060 Uiso 1 1 calc R . .
C10 C -0.00266(19) 0.2809(2) 0.53637(11) 0.0400(4) Uani 1 1 d . . .
C11 C 0.0127(2) 0.3485(3) 0.61290(11) 0.0440(5) Uani 1 1 d . . .
C12 C 0.1364(2) 0.4424(3) 0.64154(11) 0.0396(4) Uani 1 1 d . . .
C13 C 0.1482(3) 0.5056(3) 0.71242(13) 0.0484(5) Uani 1 1 d . . .
H13 H 0.0793 0.4907 0.7399 0.058 Uiso 1 1 calc R . .
C14 C 0.2641(2) 0.5920(3) 0.74296(12) 0.0517(5) Uani 1 1 d . . .
H14 H 0.2718 0.6348 0.7908 0.062 Uiso 1 1 calc R . .
C15 C 0.3943(2) 0.7596(3) 0.38661(12) 0.0477(5) Uani 1 1 d . . .
H15 H 0.3488 0.6739 0.3611 0.057 Uiso 1 1 calc R . .
C16 C 0.4464(3) 1.0375(3) 0.39242(18) 0.0725(8) Uani 1 1 d . . .
H16A H 0.3956 1.0782 0.4284 0.109 Uiso 1 1 calc GR . .
H16B H 0.4543 1.1183 0.3561 0.109 Uiso 1 1 calc GR . .
H16C H 0.5353 1.0066 0.4176 0.109 Uiso 1 1 calc GR . .
C17 C 0.2791(3) 0.9274(4) 0.28627(13) 0.0619(6) Uani 1 1 d . . .
H17A H 0.3233 0.9789 0.2500 0.093 Uiso 1 1 calc GR . .
H17B H 0.2067 0.9935 0.2968 0.093 Uiso 1 1 calc GR . .
H17C H 0.2429 0.8273 0.2667 0.093 Uiso 1 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 0 -5 0.0639 5.9968 -0.0030 -4.9794 0.9311 -0.2248 -0.0398
-6 0 5 0.0639 -5.9968 0.0030 4.9794 -0.9311 0.2248 0.0398
-6 0 6 0.0529 -5.9974 0.0026 5.9790 -0.9616 0.1860 0.1106
6 0 -6 0.0529 5.9974 -0.0026 -5.9790 0.9616 -0.1860 -0.1106
-1 5 -5 0.1824 -0.9979 5.0015 -5.0042 0.2224 1.0078 0.0856
1 -5 5 0.1824 0.9979 -5.0015 5.0042 -0.2224 -1.0078 -0.0856
2 0 11 0.0928 1.9909 -0.0060 11.0019 -0.0762 -0.5659 0.8842
0 5 5 0.2135 -0.0054 4.9967 4.9950 0.0470 0.5504 0.8465
0 -5 -5 0.2084 0.0054 -4.9967 -4.9950 -0.0470 -0.5504 -0.8465
-2 0 -10 0.1355 -1.9915 0.0056 -10.0023 0.0456 0.5272 -0.8134
6 1 -2 0.0716 5.9944 0.9955 -1.9812 0.8795 -0.1923 0.2713
-5 0 -5 0.0865 -4.9915 0.0061 -5.0136 -0.4962 0.5427 -0.6164
5 0 6 0.0662 4.9909 -0.0065 6.0132 0.4657 -0.5814 0.6872
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
O1 Fe1 O1 180.0 . 3_666
O1 Fe1 O2 85.56(6) 3_666 3_666
O1 Fe1 O2 85.56(6) . .
O1 Fe1 O2 94.44(6) 3_666 .
O1 Fe1 O2 94.44(6) . 3_666
O1 Fe1 O5 88.62(6) 3_666 .
O1 Fe1 O5 88.62(6) . 3_666
O1 Fe1 O5 91.38(6) . .
O1 Fe1 O5 91.38(6) 3_666 3_666
O2 Fe1 O2 180.0 . 3_666
O2 Fe1 O5 95.55(6) . .
O2 Fe1 O5 84.45(6) . 3_666
O2 Fe1 O5 84.45(6) 3_666 .
O2 Fe1 O5 95.55(6) 3_666 3_666
O5 Fe1 O5 180.0 . 3_666
C2 O1 Fe1 130.27(14) . .
C4 O2 Fe1 130.39(12) . .
C6 O3 H3 106(2) . .
C15 O5 Fe1 124.26(15) . .
C15 N1 C16 119.9(2) . .
C15 N1 C17 121.6(2) . .
C16 N1 C17 118.2(2) . .
C2 C1 H1 118.8 . .
C14 C1 H1 118.8 . .
C14 C1 C2 122.4(2) . .
O1 C2 C1 117.89(19) . .
O1 C2 C3 124.99(19) . .
C1 C2 C3 117.12(18) . .
C4 C3 C2 122.22(18) . .
C12 C3 C2 118.61(18) . .
C12 C3 C4 119.14(18) . .
O2 C4 C3 122.37(18) . .
O2 C4 C5 117.04(17) . .
C3 C4 C5 120.59(17) . .
C6 C5 C4 121.46(18) . .
C10 C5 C4 120.99(18) . .
C10 C5 C6 117.54(18) . .
O3 C6 C5 122.51(19) . .
O3 C6 C7 117.1(2) . .
C7 C6 C5 120.4(2) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.6(2) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.7(2) . .
C9 C8 H8 119.7 . .
C8 C9 H9 120.1 . .
C8 C9 C10 119.7(2) . .
C10 C9 H9 120.1 . .
C5 C10 C11 119.68(18) . .
C9 C10 C5 121.0(2) . .
C9 C10 C11 119.27(19) . .
O4 C11 C10 120.7(2) . .
O4 C11 C12 121.1(2) . .
C12 C11 C10 118.11(17) . .
C3 C12 C11 121.31(18) . .
C13 C12 C3 121.40(19) . .
C13 C12 C11 117.29(19) . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.8(2) . .
C14 C13 H13 120.1 . .
C1 C14 C13 120.7(2) . .
C1 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
O5 C15 N1 123.9(2) . .
O5 C15 H15 118.1 . .
N1 C15 H15 118.1 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9857(14) .
Fe1 O1 1.9858(15) 3_666
Fe1 O2 2.0464(13) .
Fe1 O2 2.0464(13) 3_666
Fe1 O5 2.1837(16) .
Fe1 O5 2.1837(16) 3_666
O1 C2 1.288(2) .
O2 C4 1.272(2) .
O3 H3 0.93(3) .
O3 C6 1.349(3) .
O4 C11 1.223(2) .
O5 C15 1.237(3) .
N1 C15 1.319(3) .
N1 C16 1.446(3) .
N1 C17 1.457(3) .
C1 H1 0.9300 .
C1 C2 1.425(3) .
C1 C14 1.362(3) .
C2 C3 1.441(3) .
C3 C4 1.439(3) .
C3 C12 1.428(3) .
C4 C5 1.464(3) .
C5 C6 1.414(3) .
C5 C10 1.411(3) .
C6 C7 1.389(3) .
C7 H7 0.9300 .
C7 C8 1.368(3) .
C8 H8 0.9300 .
C8 C9 1.384(3) .
C9 H9 0.9300 .
C9 C10 1.388(3) .
C10 C11 1.482(3) .
C11 C12 1.482(3) .
C12 C13 1.377(3) .
C13 H13 0.9300 .
C13 C14 1.396(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
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
Fe1 O1 C2 C1 171.63(14)
Fe1 O1 C2 C3 -8.8(3)
Fe1 O2 C4 C3 20.5(3)
Fe1 O2 C4 C5 -160.43(13)
Fe1 O5 C15 N1 -178.82(15)
O1 C2 C3 C4 -2.7(3)
O1 C2 C3 C12 179.37(19)
O2 C4 C5 C6 3.3(3)
O2 C4 C5 C10 -177.74(17)
O3 C6 C7 C8 -178.7(2)
O4 C11 C12 C3 178.3(2)
O4 C11 C12 C13 -1.7(3)
C1 C2 C3 C4 176.85(18)
C1 C2 C3 C12 -1.1(3)
C2 C1 C14 C13 1.2(4)
C2 C3 C4 O2 -3.3(3)
C2 C3 C4 C5 177.63(18)
C2 C3 C12 C11 -177.93(18)
C2 C3 C12 C13 2.0(3)
C3 C4 C5 C6 -177.60(18)
C3 C4 C5 C10 1.4(3)
C3 C12 C13 C14 -1.4(3)
C4 C3 C12 C11 4.1(3)
C4 C3 C12 C13 -175.94(18)
C4 C5 C6 O3 -2.4(3)
C4 C5 C6 C7 178.48(19)
C4 C5 C10 C9 -178.74(19)
C4 C5 C10 C11 2.1(3)
C5 C6 C7 C8 0.4(3)
C5 C10 C11 O4 178.6(2)
C5 C10 C11 C12 -2.5(3)
C6 C5 C10 C9 0.3(3)
C6 C5 C10 C11 -178.86(17)
C6 C7 C8 C9 -0.1(4)
C7 C8 C9 C10 -0.2(4)
C8 C9 C10 C5 0.1(3)
C8 C9 C10 C11 179.2(2)
C9 C10 C11 O4 -0.5(3)
C9 C10 C11 C12 178.40(19)
C10 C5 C6 O3 178.57(19)
C10 C5 C6 C7 -0.5(3)
C10 C11 C12 C3 -0.7(3)
C10 C11 C12 C13 179.37(18)
C11 C12 C13 C14 178.5(2)
C12 C3 C4 O2 174.58(18)
C12 C3 C4 C5 -4.5(3)
C12 C13 C14 C1 -0.2(3)
C14 C1 C2 O1 179.1(2)
C14 C1 C2 C3 -0.5(3)
C16 N1 C15 O5 0.4(3)
C17 N1 C15 O5 -173.7(2)
