#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:49:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040682.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_7040682
loop_
_publ_author_name
'Banik, Rupak'
'Roy, Subhadip'
'Dlháň, Ľubor'
'Titiš, Ján'
'Boča, Roman'
'Kirillov, Alexander M.'
'Martin, Adam D.'
'Bauza, Antonio'
'Frontera, Antonio'
'Rodríguez-Diéguez, Antonio'
'Salas, Juan M.'
'Das, Subrata'
_publ_section_title
;
 Self-assembly synthesis, structure, topology, and magnetic properties of
 a mononuclear Fe(iii)-violurate derivative: a combined experimental and
 theoretical study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16166
_journal_page_last               16172
_journal_paper_doi               10.1039/c6dt03139k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 Fe N9 O12, C5 H5 N, 4(H2 O)'
_chemical_formula_sum            'C17 H19 Fe N10 O16'
_chemical_formula_weight         675.27
_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             2016-08-30
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-09-03 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.062(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4941(13)
_cell_length_b                   14.2216(15)
_cell_length_c                   14.0514(14)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.970
_cell_measurement_theta_min      2.614
_cell_volume                     2516.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26605
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.970
_diffrn_reflns_theta_min         2.614
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0679P)²+1.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5616
_reflns_number_total             7226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03139k2.cif
_cod_data_source_block           r47_0m
_cod_depositor_comments          'Adding full bibliography for 7040682.cif.'
_cod_database_code               7040682
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{N1S, C1S}
{C6S, N6S}
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) = Uanis(C1S)
Uanis(C6S) = Uanis(N6S)
4. Rigid body (RIGU) restrains
 N1S, C3S, C4S, C2S, C5S, C6S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: H5S(0.5) H5SA(0.5) C6S(0.5) H6S(0.5) N1S(0.5) H2S(0.5) H2SA(0.5)
 C1S(0.5) H1S(0.5) N6S(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
6.b Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB)
6.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N13(H13), N22(H22), N23(H23), N32(H32), N33(H33), C3S(H3S),
 C4S(H4S), C5S(H5S), C5S(H5SA), C6S(H6S), C2S(H2S), C2S(H2SA), C1S(H1S)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14074(2) 0.20379(2) 0.43308(2) 0.02360(9) Uani 1 1 d . . . . .
O11 O 0.25115(10) 0.12835(10) 0.53715(9) 0.0268(3) Uani 1 1 d . . . . .
O12 O 0.60344(12) 0.07175(14) 0.63061(13) 0.0471(4) Uani 1 1 d . . . . .
O13 O 0.43169(14) 0.18246(16) 0.31279(13) 0.0535(5) Uani 1 1 d . . . . .
O14 O 0.22373(12) 0.23987(15) 0.28122(12) 0.0507(5) Uani 1 1 d . . . . .
O21 O 0.04363(10) 0.18885(11) 0.50947(10) 0.0315(3) Uani 1 1 d . . . . .
O22 O -0.29592(13) 0.09781(16) 0.43976(15) 0.0559(5) Uani 1 1 d . . . . .
O23 O -0.14273(11) 0.01867(12) 0.21362(11) 0.0393(4) Uani 1 1 d . . . . .
O24 O 0.07598(12) 0.06416(12) 0.28246(11) 0.0370(3) Uani 1 1 d . . . . .
O31 O 0.20731(10) 0.31500(11) 0.51939(10) 0.0300(3) Uani 1 1 d . . . . .
O32 O 0.15058(13) 0.62796(13) 0.54011(13) 0.0470(4) Uani 1 1 d . . . . .
O33 O -0.07504(11) 0.46977(12) 0.27002(10) 0.0373(4) Uani 1 1 d . . . . .
O34 O -0.01843(13) 0.28151(12) 0.26236(11) 0.0405(4) Uani 1 1 d . . . . .
N11 N 0.23804(12) 0.20421(12) 0.36644(12) 0.0273(3) Uani 1 1 d . . . . .
N12 N 0.42629(12) 0.09503(12) 0.58340(12) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.4266 0.0732 0.6405 0.033 Uiso 1 1 calc R . . . .
N13 N 0.51309(12) 0.12233(13) 0.47056(13) 0.0329(4) Uani 1 1 d . . . . .
H13 H 0.5701 0.1169 0.4569 0.039 Uiso 1 1 calc R . . . .
N21 N 0.05787(12) 0.10810(12) 0.35137(11) 0.0247(3) Uani 1 1 d . . . . .
N22 N -0.12321(13) 0.13604(14) 0.48115(13) 0.0339(4) Uani 1 1 d . . . . .
H22 H -0.1203 0.1580 0.5391 0.041 Uiso 1 1 calc R . . . .
N23 N -0.21506(13) 0.05531(14) 0.33126(13) 0.0346(4) Uani 1 1 d . . . . .
H23 H -0.2729 0.0286 0.2931 0.042 Uiso 1 1 calc R . . . .
N31 N 0.05126(12) 0.29533(12) 0.34807(12) 0.0276(3) Uani 1 1 d . . . . .
N32 N 0.17946(13) 0.47162(13) 0.53132(12) 0.0318(4) Uani 1 1 d . . . . .
H32 H 0.2329 0.4738 0.5878 0.038 Uiso 1 1 calc R . . . .
N33 N 0.03806(14) 0.54615(13) 0.40661(13) 0.0343(4) Uani 1 1 d . . . . .
H33 H 0.0011 0.5962 0.3850 0.041 Uiso 1 1 calc R . . . .
C11 C 0.33338(13) 0.12755(13) 0.51530(13) 0.0223(3) Uani 1 1 d . . . . .
C12 C 0.51976(15) 0.09528(15) 0.56574(16) 0.0303(4) Uani 1 1 d . . . . .
C13 C 0.42486(15) 0.15754(16) 0.39351(15) 0.0308(4) Uani 1 1 d . . . . .
C14 C 0.33232(13) 0.16294(14) 0.42086(13) 0.0247(4) Uani 1 1 d . . . . .
C21 C -0.03577(14) 0.14229(14) 0.45583(13) 0.0262(4) Uani 1 1 d . . . . .
C22 C -0.21644(16) 0.09611(17) 0.41845(17) 0.0351(5) Uani 1 1 d . . . . .
C23 C -0.13080(14) 0.05228(15) 0.29760(14) 0.0279(4) Uani 1 1 d . . . . .
C24 C -0.03554(13) 0.09462(14) 0.36709(13) 0.0249(4) Uani 1 1 d . . . . .
C31 C 0.15428(14) 0.38736(15) 0.48283(14) 0.0274(4) Uani 1 1 d . . . . .
C32 C 0.12476(16) 0.55365(16) 0.49552(15) 0.0332(4) Uani 1 1 d . . . . .
C33 C 0.00470(15) 0.46589(15) 0.34870(14) 0.0294(4) Uani 1 1 d . . . . .
C34 C 0.06693(14) 0.38393(15) 0.38882(14) 0.0280(4) Uani 1 1 d . . . . .
C3S C 0.4546(4) 0.3723(3) 0.5205(5) 0.0962(16) Uani 1 1 d . U . . .
H3S H 0.4043 0.3752 0.5516 0.115 Uiso 1 1 calc R . . . .
C4S C 0.4309(3) 0.4064(3) 0.4227(4) 0.0856(13) Uani 1 1 d . U . . .
H4S H 0.3643 0.4319 0.3875 0.103 Uiso 1 1 calc R . . . .
C5S C 0.5015(3) 0.4028(3) 0.3800(2) 0.0694(9) Uani 1 1 d . U . . .
H5S H 0.4859 0.4278 0.3151 0.083 Uiso 0.5 1 calc R . P A 1
H5SA H 0.4859 0.4278 0.3151 0.083 Uiso 0.5 1 calc R . P B 2
C6S C 0.5957(3) 0.3637(2) 0.4279(3) 0.0754(9) Uani 0.5 1 d . U P C 1
H6S H 0.6442 0.3592 0.3949 0.090 Uiso 0.5 1 calc R . P C 1
N1S N 0.6221(3) 0.3306(2) 0.5240(3) 0.0748(9) Uani 0.5 1 d . U P C 1
C2S C 0.5525(3) 0.3345(3) 0.5711(3) 0.0727(10) Uani 1 1 d . U . . .
H2S H 0.5702 0.3120 0.6373 0.087 Uiso 0.5 1 calc R . P C 1
H2SA H 0.5702 0.3120 0.6373 0.087 Uiso 0.5 1 calc R . P C 2
O2W O 0.0635(2) 0.3007(2) 0.69679(19) 0.0815(8) Uani 1 1 d . . . . .
H2WA H 0.1189 0.2730 0.6958 0.122 Uiso 1 1 d G . . . .
H2WB H 0.0608 0.2969 0.7562 0.122 Uiso 1 1 d G . . . .
O1W O 0.2486(3) 0.2052(3) 0.7532(3) 0.1381(17) Uani 1 1 d . . . . .
H1WA H 0.2760 0.2171 0.7087 0.207 Uiso 1 1 d R . . . .
H1WB H 0.2926 0.1741 0.8018 0.207 Uiso 1 1 d R . . . .
O3W O -0.1660(2) 0.1775(2) 0.65677(19) 0.0969(9) Uani 1 1 d . . . . .
H3WA H -0.1541 0.2314 0.6849 0.145 Uiso 1 1 d R . . . .
H3WB H -0.2153 0.1504 0.6706 0.145 Uiso 1 1 d R . . . .
O4W O 0.2349(3) 0.5148(3) 0.3115(2) 0.1140(12) Uani 1 1 d . . . . .
H4WA H 0.2567 0.5441 0.2699 0.171 Uiso 1 1 d G . . . .
H4WB H 0.1883 0.4747 0.2792 0.171 Uiso 1 1 d G . . . .
C1S C 0.6221(3) 0.3306(2) 0.5240(3) 0.0748(9) Uani 0.5 1 d . . P C 2
H1S H 0.6891 0.3049 0.5572 0.090 Uiso 0.5 1 calc R . P C 2
N6S N 0.5957(3) 0.3637(2) 0.4279(3) 0.0754(9) Uani 0.5 1 d . . P C 2
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'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 Fe1 O31 85.76(6) y
O21 Fe1 O11 90.60(6) y
O21 Fe1 O31 89.81(6) y
N11 Fe1 O11 83.93(6) y
N11 Fe1 O21 173.47(7) y
N11 Fe1 O31 93.33(7) y
N11 Fe1 N21 93.87(7) y
N11 Fe1 N31 94.92(7) y
N21 Fe1 O11 100.59(6) y
N21 Fe1 O21 83.61(6) y
N21 Fe1 O31 170.86(6) y
N21 Fe1 N31 90.46(7) y
N31 Fe1 O11 168.94(7) y
N31 Fe1 O21 91.13(7) y
N31 Fe1 O31 83.32(6) y
C11 O11 Fe1 108.70(11) ?
C21 O21 Fe1 108.63(11) ?
C31 O31 Fe1 109.58(12) ?
O14 N11 Fe1 125.98(13) ?
O14 N11 C14 120.35(16) ?
C14 N11 Fe1 113.65(12) ?
C11 N12 H12 118.3 ?
C11 N12 C12 123.31(16) ?
C12 N12 H12 118.3 ?
C12 N13 H13 116.4 ?
C12 N13 C13 127.21(16) ?
C13 N13 H13 116.4 ?
O24 N21 Fe1 126.87(12) ?
O24 N21 C24 120.22(16) ?
C24 N21 Fe1 112.63(12) ?
C21 N22 H22 118.5 ?
C21 N22 C22 122.91(16) ?
C22 N22 H22 118.5 ?
C22 N23 H23 116.5 ?
C22 N23 C23 126.94(17) ?
C23 N23 H23 116.5 ?
O34 N31 Fe1 126.31(14) ?
O34 N31 C34 119.87(17) ?
C34 N31 Fe1 113.82(12) ?
C31 N32 H32 118.0 ?
C31 N32 C32 124.02(16) ?
C32 N32 H32 118.0 ?
C32 N33 H33 116.9 ?
C32 N33 C33 126.20(18) ?
C33 N33 H33 116.9 ?
O11 C11 N12 120.38(15) ?
O11 C11 C14 121.02(15) ?
N12 C11 C14 118.58(15) ?
O12 C12 N12 122.07(19) ?
O12 C12 N13 121.95(18) ?
N13 C12 N12 115.97(17) ?
O13 C13 N13 120.01(17) ?
O13 C13 C14 126.58(19) ?
N13 C13 C14 113.39(16) ?
N11 C14 C11 111.92(15) ?
N11 C14 C13 126.94(16) ?
C11 C14 C13 121.07(16) ?
O21 C21 N22 120.94(17) ?
O21 C21 C24 120.56(16) ?
N22 C21 C24 118.49(16) ?
O22 C22 N22 121.4(2) ?
O22 C22 N23 122.0(2) ?
N23 C22 N22 116.61(16) ?
O23 C23 N23 120.10(17) ?
O23 C23 C24 126.28(17) ?
N23 C23 C24 113.57(16) ?
N21 C24 C21 111.56(15) ?
N21 C24 C23 126.83(16) ?
C21 C24 C23 120.85(15) ?
O31 C31 N32 121.01(16) ?
O31 C31 C34 120.92(19) ?
N32 C31 C34 118.07(18) ?
O32 C32 N32 122.19(19) ?
O32 C32 N33 121.9(2) ?
N33 C32 N32 115.86(19) ?
O33 C33 N33 119.02(19) ?
O33 C33 C34 126.1(2) ?
N33 C33 C34 114.91(16) ?
N31 C34 C31 111.86(17) ?
N31 C34 C33 127.26(16) ?
C31 C34 C33 120.84(18) ?
C4S C3S H3S 120.3 ?
C2S C3S H3S 120.3 ?
C2S C3S C4S 119.4(3) ?
C3S C4S H4S 120.0 ?
C5S C4S C3S 120.1(3) ?
C5S C4S H4S 120.0 ?
C4S C5S H5S 119.6 ?
C4S C5S H5SA 119.6 ?
C4S C5S C6S 120.7(4) ?
C4S C5S N6S 120.7(4) ?
C6S C5S H5S 119.6 ?
N6S C5S H5SA 119.6 ?
C5S C6S H6S 119.6 ?
C5S C6S N1S 120.9(3) ?
N1S C6S H6S 119.6 ?
C2S N1S C6S 120.2(3) ?
C3S C2S H2S 120.6 ?
C3S C2S H2SA 120.6 ?
N1S C2S C3S 118.8(4) ?
N1S C2S H2S 120.6 ?
C1S C2S C3S 118.8(4) ?
C1S C2S H2SA 120.6 ?
H2WA O2W H2WB 109.5 ?
H1WA O1W H1WB 109.4 ?
H3WA O3W H3WB 109.5 ?
H4WA O4W H4WB 109.5 ?
C2S C1S H1S 119.9 ?
C2S C1S N6S 120.2(3) ?
N6S C1S H1S 119.9 ?
C5S N6S C1S 120.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O11 1.9858(13) y
Fe1 O21 1.9813(14) y
Fe1 O31 1.9991(15) y
Fe1 N11 1.8668(16) y
Fe1 N21 1.8702(16) y
Fe1 N31 1.8823(16) y
O11 C11 1.253(2) ?
O12 C12 1.216(2) ?
O13 C13 1.223(2) ?
O14 N11 1.250(2) ?
O21 C21 1.255(2) ?
O22 C22 1.213(2) ?
O23 C23 1.229(2) ?
O24 N21 1.248(2) ?
O31 C31 1.253(2) ?
O32 C32 1.214(3) ?
O33 C33 1.236(2) ?
O34 N31 1.249(2) ?
N11 C14 1.360(2) ?
N12 H12 0.8600 ?
N12 C11 1.356(2) ?
N12 C12 1.370(2) ?
N13 H13 0.8600 ?
N13 C12 1.363(3) ?
N13 C13 1.383(3) ?
N21 C24 1.369(2) ?
N22 H22 0.8600 ?
N22 C21 1.352(2) ?
N22 C22 1.373(3) ?
N23 H23 0.8600 ?
N23 C22 1.362(3) ?
N23 C23 1.380(2) ?
N31 C34 1.369(3) ?
N32 H32 0.8600 ?
N32 C31 1.360(3) ?
N32 C32 1.375(3) ?
N33 H33 0.8600 ?
N33 C32 1.375(3) ?
N33 C33 1.380(3) ?
C11 C14 1.415(2) ?
C13 C14 1.435(2) ?
C21 C24 1.420(2) ?
C23 C24 1.437(2) ?
C31 C34 1.420(2) ?
C33 C34 1.429(3) ?
C3S H3S 0.9300 ?
C3S C4S 1.382(6) ?
C3S C2S 1.366(6) ?
C4S H4S 0.9300 ?
C4S C5S 1.297(6) ?
C5S H5S 0.9300 ?
C5S H5SA 0.9300 ?
C5S C6S 1.328(5) ?
C5S N6S 1.328(5) ?
C6S H6S 0.9300 ?
C6S N1S 1.351(5) ?
N1S C2S 1.331(5) ?
C2S H2S 0.9300 ?
C2S H2SA 0.9300 ?
C2S C1S 1.331(5) ?
O2W H2WA 0.8495 ?
O2W H2WB 0.8504 ?
O1W H1WA 0.8504 ?
O1W H1WB 0.8500 ?
O3W H3WA 0.8506 ?
O3W H3WB 0.8497 ?
O4W H4WA 0.8513 ?
O4W H4WB 0.8493 ?
C1S H1S 0.9300 ?
C1S N6S 1.351(5) ?
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
_geom_hbond_site_symmetry_A
N12 H12 O33 0.86 1.93 2.786(2) 177.1 4_666
N13 H13 O22 0.86 1.93 2.784(2) 174.0 1_655
N32 H32 O23 0.86 1.95 2.814(2) 177.8 4_666
O2W H2WA O1W 0.85 1.91 2.700(4) 155.2 .
O4W H4WB O12 0.85 2.10 2.808(3) 141.2 4_565
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 O11 C11 N12 168.39(14)
Fe1 O11 C11 C14 -9.7(2)
Fe1 O21 C21 N22 -167.98(16)
Fe1 O21 C21 C24 12.2(2)
Fe1 O31 C31 N32 175.84(14)
Fe1 O31 C31 C34 -5.0(2)
Fe1 N11 C14 C11 1.1(2)
Fe1 N11 C14 C13 -175.73(17)
Fe1 N21 C24 C21 -12.5(2)
Fe1 N21 C24 C23 157.51(17)
Fe1 N31 C34 C31 5.2(2)
Fe1 N31 C34 C33 -172.69(16)
O11 Fe1 N11 O14 177.0(2)
O11 Fe1 N11 C14 -4.73(14)
O11 Fe1 N21 O24 -81.68(17)
O11 Fe1 N21 C24 104.39(13)
O11 Fe1 N31 O34 165.5(3)
O11 Fe1 N31 C34 -15.4(4)
O11 C11 C14 N11 6.3(3)
O11 C11 C14 C13 -176.67(18)
O13 C13 C14 N11 -6.4(4)
O13 C13 C14 C11 177.0(2)
O14 N11 C14 C11 179.50(19)
O14 N11 C14 C13 2.6(3)
O21 Fe1 N21 O24 -171.09(17)
O21 Fe1 N21 C24 14.98(13)
O21 Fe1 N31 O34 -95.59(17)
O21 Fe1 N31 C34 83.53(14)
O21 C21 C24 N21 -0.6(3)
O21 C21 C24 C23 -171.22(19)
O23 C23 C24 N21 2.3(4)
O23 C23 C24 C21 171.4(2)
O24 N21 C24 C21 173.16(17)
O24 N21 C24 C23 -16.9(3)
O31 Fe1 N11 O14 -97.61(19)
O31 Fe1 N11 C14 80.64(14)
O31 Fe1 N31 O34 174.73(18)
O31 Fe1 N31 C34 -6.15(13)
O31 C31 C34 N31 0.2(3)
O31 C31 C34 C33 178.21(18)
O33 C33 C34 N31 0.7(3)
O33 C33 C34 C31 -176.99(19)
O34 N31 C34 C31 -175.63(18)
O34 N31 C34 C33 6.5(3)
N11 Fe1 N21 O24 2.86(17)
N11 Fe1 N21 C24 -171.07(13)
N11 Fe1 N31 O34 81.94(18)
N11 Fe1 N31 C34 -98.93(14)
N12 C11 C14 N11 -171.85(17)
N12 C11 C14 C13 5.2(3)
N13 C13 C14 N11 171.8(2)
N13 C13 C14 C11 -4.8(3)
N21 Fe1 N11 O14 76.8(2)
N21 Fe1 N11 C14 -104.99(15)
N21 Fe1 N31 O34 -11.98(18)
N21 Fe1 N31 C34 167.14(14)
N22 C21 C24 N21 179.63(18)
N22 C21 C24 C23 9.0(3)
N23 C23 C24 N21 -174.98(19)
N23 C23 C24 C21 -5.9(3)
N31 Fe1 N11 O14 -14.0(2)
N31 Fe1 N11 C14 164.21(14)
N31 Fe1 N21 O24 97.83(17)
N31 Fe1 N21 C24 -76.10(13)
N32 C31 C34 N31 179.38(17)
N32 C31 C34 C33 -2.6(3)
N33 C33 C34 N31 179.21(19)
N33 C33 C34 C31 1.5(3)
C11 N12 C12 O12 174.9(2)
C11 N12 C12 N13 -6.0(3)
C12 N12 C11 O11 -177.64(18)
C12 N12 C11 C14 0.5(3)
C12 N13 C13 O13 177.2(2)
C12 N13 C13 C14 -1.1(3)
C13 N13 C12 O12 -174.4(2)
C13 N13 C12 N12 6.4(3)
C21 N22 C22 O22 -174.4(2)
C21 N22 C22 N23 5.2(3)
C22 N22 C21 O21 171.6(2)
C22 N22 C21 C24 -8.6(3)
C22 N23 C23 O23 -174.9(2)
C22 N23 C23 C24 2.6(3)
C23 N23 C22 O22 177.4(2)
C23 N23 C22 N22 -2.1(4)
C31 N32 C32 O32 -178.8(2)
C31 N32 C32 N33 2.0(3)
C32 N32 C31 O31 179.98(18)
C32 N32 C31 C34 0.8(3)
C32 N33 C33 O33 -179.9(2)
C32 N33 C33 C34 1.5(3)
C33 N33 C32 O32 177.6(2)
C33 N33 C32 N32 -3.2(3)
C3S C4S C5S C6S 2.2(5)
C3S C4S C5S N6S 2.2(5)
C3S C2S C1S N6S 0.2(5)
C4S C3S C2S N1S -0.8(5)
C4S C3S C2S C1S -0.8(5)
C4S C5S C6S N1S -2.9(5)
C4S C5S N6S C1S -2.9(5)
C5S C6S N1S C2S 1.7(5)
C6S N1S C2S C3S 0.2(5)
C2S C3S C4S C5S -0.4(5)
C2S C1S N6S C5S 1.7(5)
