#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206549.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_7206549
loop_
_publ_author_name
'Ghazzali, Mohamed'
'Langer, Vratislav'
'Larsson, Krister'
'Öhrström, Lars'
_publ_section_title
;
 Multi-component self-assembly of molecule based materials by
 coordination networks and weak intermolecular synthons
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5813
_journal_paper_doi               10.1039/c1ce05527e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C26 H20 Fe N10 S2, 2(C36 H24 Fe N6), C12 H10 N4, 4(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C110 H86 Cl4 Fe3 N26 O20 S2'
_chemical_formula_weight         2465.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.2420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2081(6)
_cell_length_b                   22.0730(10)
_cell_length_c                   18.8381(9)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.725
_cell_measurement_theta_min      2.139
_cell_volume                     5483.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega 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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60159
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick, 2003'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0480
_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)+(0.0977P)²+0.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                7327
_reflns_number_total             9889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05527e.txt
_cod_data_source_block           mg11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7206549
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.5000 0.0000 1.0000 0.01992(14) Uani 1 2 d S
S1 S 0.78333(6) 0.04072(4) 0.85204(5) 0.0421(2) Uani 1 1 d .
N1 N 0.61485(17) 0.01031(10) 0.92756(12) 0.0255(5) Uani 1 1 d .
C1 C 0.6856(2) 0.02286(12) 0.89499(15) 0.0262(6) Uani 1 1 d .
C1A C 0.6831(2) 0.14912(13) 1.15865(16) 0.0309(7) Uani 1 1 d .
C2A C 0.7344(2) 0.10957(13) 1.11677(16) 0.0341(7) Uani 1 1 d .
H2A H 0.8063 0.1110 1.1167 0.041 Uiso 1 1 calc R
C3A C 0.6810(2) 0.06811(14) 1.07522(16) 0.0323(7) Uani 1 1 d .
H3A H 0.7174 0.0411 1.0468 0.039 Uiso 1 1 calc R
N4A N 0.57863(17) 0.06419(10) 1.07302(12) 0.0247(5) Uani 1 1 d .
C5A C 0.5294(2) 0.10217(13) 1.11487(15) 0.0284(6) Uani 1 1 d .
H5A H 0.4576 0.0994 1.1150 0.034 Uiso 1 1 calc R
C6A C 0.5782(2) 0.14506(13) 1.15760(16) 0.0317(7) Uani 1 1 d .
H6A H 0.5406 0.1715 1.1859 0.038 Uiso 1 1 calc R
C7A C 0.7393(2) 0.19481(14) 1.20083(17) 0.0361(7) Uani 1 1 d .
H7A H 0.8103 0.1989 1.1964 0.043 Uiso 1 1 calc R
N8A N 0.6948(2) 0.22909(13) 1.24326(15) 0.0430(7) Uani 1 1 d .
N9A N 0.7629(2) 0.27100(14) 1.27629(16) 0.0492(8) Uani 1 1 d .
C10A C 0.7301(2) 0.29468(13) 1.33031(16) 0.0314(7) Uani 1 1 d .
H10A H 0.6659 0.2830 1.3461 0.038 Uiso 1 1 calc R
C11A C 0.7912(2) 0.34104(12) 1.36985(16) 0.0291(6) Uani 1 1 d .
C12A C 0.8672(2) 0.37299(14) 1.33751(16) 0.0332(7) Uani 1 1 d .
H12A H 0.8815 0.3650 1.2895 0.040 Uiso 1 1 calc R
C13A C 0.9209(2) 0.41613(13) 1.37618(15) 0.0297(6) Uani 1 1 d .
H13A H 0.9717 0.4381 1.3534 0.036 Uiso 1 1 calc R
N14A N 0.90580(17) 0.42897(10) 1.44445(12) 0.0231(5) Uani 1 1 d .
C15A C 0.8327(2) 0.39803(13) 1.47494(16) 0.0307(7) Uani 1 1 d .
H15A H 0.8207 0.4063 1.5232 0.037 Uiso 1 1 calc R
C16A C 0.7737(2) 0.35459(13) 1.43951(16) 0.0325(7) Uani 1 1 d .
H16A H 0.7217 0.3343 1.4629 0.039 Uiso 1 1 calc R
C1B C 0.7132(3) 0.02978(16) 0.55031(18) 0.0423(8) Uani 1 1 d .
C2B C 0.8104(3) 0.0220(2) 0.5287(2) 0.0577(10) Uani 1 1 d .
H2B H 0.8228 -0.0037 0.4898 0.069 Uiso 1 1 calc R
C3B C 0.8905(3) 0.0525(2) 0.5651(2) 0.0670(12) Uani 1 1 d .
H3B H 0.9566 0.0473 0.5485 0.080 Uiso 1 1 calc R
N4B N 0.8807(2) 0.08768(17) 0.62029(18) 0.0605(9) Uani 1 1 d .
C5B C 0.7854(3) 0.0937(2) 0.6422(2) 0.0587(10) Uani 1 1 d .
H5B H 0.7760 0.1186 0.6825 0.070 Uiso 1 1 calc R
C6B C 0.7013(3) 0.06627(16) 0.61031(18) 0.0461(8) Uani 1 1 d .
H6B H 0.6363 0.0719 0.6285 0.055 Uiso 1 1 calc R
C7B C 0.6264(3) 0.00273(16) 0.51116(19) 0.0470(9) Uani 1 1 d .
H7B H 0.6386 -0.0257 0.4748 0.056 Uiso 1 1 calc R
N8B N 0.5356(2) 0.01533(14) 0.52327(15) 0.0459(7) Uani 1 1 d .
Fe2 Fe 0.41082(3) 0.232688(17) 0.46633(2) 0.02501(13) Uani 1 1 d .
N1C N 0.27128(17) 0.26291(10) 0.47435(12) 0.0253(5) Uani 1 1 d .
C2C C 0.2219(2) 0.30667(13) 0.43868(17) 0.0336(7) Uani 1 1 d .
H2C H 0.2577 0.3311 0.4070 0.040 Uiso 1 1 calc R
C3C C 0.1188(2) 0.31804(14) 0.44608(18) 0.0390(8) Uani 1 1 d .
H3C H 0.0865 0.3504 0.4204 0.047 Uiso 1 1 calc R
C4C C 0.0646(3) 0.28338(15) 0.48960(18) 0.0399(8) Uani 1 1 d .
H4C H -0.0057 0.2907 0.4937 0.048 Uiso 1 1 calc R
C5C C 0.0660(2) 0.19595(16) 0.57624(19) 0.0439(8) Uani 1 1 d .
H5C H -0.0049 0.1993 0.5816 0.053 Uiso 1 1 calc R
C6C C 0.1194(3) 0.15308(16) 0.61361(18) 0.0434(8) Uani 1 1 d .
H6C H 0.0853 0.1272 0.6448 0.052 Uiso 1 1 calc R
C7C C 0.2886(3) 0.10485(15) 0.64633(17) 0.0388(8) Uani 1 1 d .
H7C H 0.2603 0.0785 0.6798 0.047 Uiso 1 1 calc R
C8C C 0.3900(3) 0.10335(14) 0.63569(17) 0.0397(8) Uani 1 1 d .
H8C H 0.4333 0.0769 0.6632 0.048 Uiso 1 1 calc R
C9C C 0.4302(2) 0.14045(13) 0.58465(16) 0.0311(7) Uani 1 1 d .
H9C H 0.5006 0.1376 0.5772 0.037 Uiso 1 1 calc R
N10C N 0.37414(17) 0.18004(10) 0.54550(12) 0.0256(5) Uani 1 1 d .
C11C C 0.2174(2) 0.22893(12) 0.51990(15) 0.0270(6) Uani 1 1 d .
C12C C 0.1136(2) 0.23641(14) 0.52877(16) 0.0343(7) Uani 1 1 d .
C13C C 0.2268(2) 0.14600(14) 0.60698(17) 0.0354(7) Uani 1 1 d .
C14C C 0.2738(2) 0.18334(13) 0.55880(15) 0.0279(6) Uani 1 1 d .
N1D N 0.44243(18) 0.29145(10) 0.39144(13) 0.0281(5) Uani 1 1 d .
C2D C 0.4284(2) 0.28707(13) 0.32096(16) 0.0319(7) Uani 1 1 d .
H2D H 0.3972 0.2515 0.3016 0.038 Uiso 1 1 calc R
C3D C 0.4573(2) 0.33219(14) 0.27435(17) 0.0375(7) Uani 1 1 d .
H3D H 0.4456 0.3269 0.2245 0.045 Uiso 1 1 calc R
C4D C 0.5027(2) 0.38419(15) 0.30049(19) 0.0405(8) Uani 1 1 d .
H4D H 0.5230 0.4150 0.2691 0.049 Uiso 1 1 calc R
C5D C 0.5650(3) 0.44285(14) 0.4094(2) 0.0433(8) Uani 1 1 d .
H5D H 0.5882 0.4753 0.3815 0.052 Uiso 1 1 calc R
C6D C 0.5760(3) 0.44634(14) 0.4812(2) 0.0430(8) Uani 1 1 d .
H6D H 0.6070 0.4812 0.5025 0.052 Uiso 1 1 calc R
C7D C 0.5494(2) 0.39951(15) 0.60107(18) 0.0401(8) Uani 1 1 d .
H7D H 0.5767 0.4338 0.6258 0.048 Uiso 1 1 calc R
C8D C 0.5166(2) 0.35018(14) 0.63802(18) 0.0369(7) Uani 1 1 d .
H8D H 0.5204 0.3502 0.6885 0.044 Uiso 1 1 calc R
C9D C 0.4776(2) 0.30013(13) 0.60051(16) 0.0303(7) Uani 1 1 d .
H9D H 0.4570 0.2660 0.6269 0.036 Uiso 1 1 calc R
N10D N 0.46757(17) 0.29741(10) 0.52970(13) 0.0258(5) Uani 1 1 d .
C11D C 0.4872(2) 0.34318(12) 0.41802(16) 0.0292(6) Uani 1 1 d .
C12D C 0.5188(2) 0.39112(13) 0.37483(18) 0.0352(7) Uani 1 1 d .
C13D C 0.5420(2) 0.39859(13) 0.52590(18) 0.0345(7) Uani 1 1 d .
C14D C 0.4995(2) 0.34687(13) 0.49317(16) 0.0287(6) Uani 1 1 d .
N1E N 0.36284(19) 0.16915(11) 0.39715(13) 0.0297(5) Uani 1 1 d .
C2E C 0.2693(3) 0.15575(15) 0.37170(17) 0.0375(7) Uani 1 1 d .
H2E H 0.2140 0.1789 0.3871 0.045 Uiso 1 1 calc R
C3E C 0.2498(3) 0.10843(16) 0.32271(19) 0.0482(9) Uani 1 1 d .
H3E H 0.1821 0.0995 0.3066 0.058 Uiso 1 1 calc R
C4E C 0.3277(3) 0.07547(16) 0.29842(19) 0.0505(9) Uani 1 1 d .
H4E H 0.3147 0.0443 0.2643 0.061 Uiso 1 1 calc R
C5E C 0.5159(3) 0.05698(15) 0.30281(19) 0.0499(10) Uani 1 1 d .
H5E H 0.5083 0.0253 0.2688 0.060 Uiso 1 1 calc R
C6E C 0.6097(3) 0.07105(16) 0.3292(2) 0.0512(10) Uani 1 1 d .
H6E H 0.6666 0.0499 0.3130 0.061 Uiso 1 1 calc R
C7E C 0.7188(3) 0.13461(15) 0.41407(19) 0.0451(9) Uani 1 1 d .
H7E H 0.7791 0.1157 0.4001 0.054 Uiso 1 1 calc R
C8E C 0.7229(3) 0.17821(15) 0.46561(19) 0.0440(8) Uani 1 1 d .
H8E H 0.7863 0.1889 0.4886 0.053 Uiso 1 1 calc R
C9E C 0.6349(2) 0.20704(13) 0.48470(17) 0.0335(7) Uani 1 1 d .
H9E H 0.6396 0.2372 0.5207 0.040 Uiso 1 1 calc R
N10E N 0.54378(18) 0.19376(10) 0.45416(13) 0.0283(5) Uani 1 1 d .
C11E C 0.4403(2) 0.13486(13) 0.37369(15) 0.0313(7) Uani 1 1 d .
C12E C 0.4268(3) 0.08787(14) 0.32400(17) 0.0418(8) Uani 1 1 d .
C13E C 0.6247(3) 0.11817(14) 0.38212(18) 0.0396(8) Uani 1 1 d .
C14E C 0.5387(2) 0.14926(12) 0.40345(16) 0.0320(7) Uani 1 1 d .
O1 O 0.5814(2) 0.09464(15) 0.75421(16) 0.0652(8) Uani 1 1 d D
H11 H 0.591(4) 0.1359(9) 0.753(3) 0.098 Uiso 1 1 d D
H12 H 0.641(2) 0.079(2) 0.772(3) 0.098 Uiso 1 1 d D
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 180.0 3_657 .
N1 Fe1 N4A 89.79(9) 3_657 .
N1 Fe1 N4A 90.21(9) . .
N1 Fe1 N4A 90.22(9) 3_657 3_657
N1 Fe1 N4A 89.78(9) . 3_657
N4A Fe1 N4A 179.998(1) . 3_657
N1 Fe1 N14A 91.33(8) 3_657 2_647
N1 Fe1 N14A 88.67(8) . 2_647
N4A Fe1 N14A 85.87(8) . 2_647
N4A Fe1 N14A 94.13(8) 3_657 2_647
N1 Fe1 N14A 88.67(8) 3_657 4_565
N1 Fe1 N14A 91.33(8) . 4_565
N4A Fe1 N14A 94.13(8) . 4_565
N4A Fe1 N14A 85.87(8) 3_657 4_565
N14A Fe1 N14A 180.0 2_647 4_565
C1 N1 Fe1 169.0(2) . .
N1 C1 S1 178.8(3) . .
C2A C1A C6A 118.2(3) . .
C2A C1A C7A 119.9(3) . .
C6A C1A C7A 121.9(3) . .
C3A C2A C1A 119.7(3) . .
C3A C2A H2A 120.2 . .
C1A C2A H2A 120.2 . .
N4A C3A C2A 122.7(3) . .
N4A C3A H3A 118.6 . .
C2A C3A H3A 118.6 . .
C5A N4A C3A 117.3(2) . .
C5A N4A Fe1 122.88(18) . .
C3A N4A Fe1 119.80(19) . .
N4A C5A C6A 123.0(3) . .
N4A C5A H5A 118.5 . .
C6A C5A H5A 118.5 . .
C5A C6A C1A 119.1(3) . .
C5A C6A H6A 120.4 . .
C1A C6A H6A 120.4 . .
N8A C7A C1A 121.0(3) . .
N8A C7A H7A 119.5 . .
C1A C7A H7A 119.5 . .
C7A N8A N9A 111.2(3) . .
C10A N9A N8A 113.2(3) . .
N9A C10A C11A 119.8(3) . .
N9A C10A H10A 120.1 . .
C11A C10A H10A 120.1 . .
C16A C11A C12A 118.0(3) . .
C16A C11A C10A 120.9(3) . .
C12A C11A C10A 121.1(3) . .
C13A C12A C11A 118.9(3) . .
C13A C12A H12A 120.6 . .
C11A C12A H12A 120.6 . .
N14A C13A C12A 123.7(3) . .
N14A C13A H13A 118.2 . .
C12A C13A H13A 118.2 . .
C15A N14A C13A 117.0(2) . .
C15A N14A Fe1 123.73(18) . 2_657
C13A N14A Fe1 119.31(18) . 2_657
N14A C15A C16A 123.2(3) . .
N14A C15A H15A 118.4 . .
C16A C15A H15A 118.4 . .
C11A C16A C15A 119.3(3) . .
C11A C16A H16A 120.3 . .
C15A C16A H16A 120.3 . .
C2B C1B C6B 117.2(3) . .
C2B C1B C7B 121.3(3) . .
C6B C1B C7B 121.5(3) . .
C1B C2B C3B 119.1(4) . .
C1B C2B H2B 120.4 . .
C3B C2B H2B 120.4 . .
N4B C3B C2B 124.6(4) . .
N4B C3B H3B 117.7 . .
C2B C3B H3B 117.7 . .
C3B N4B C5B 115.8(3) . .
N4B C5B C6B 124.5(4) . .
N4B C5B H5B 117.7 . .
C6B C5B H5B 117.7 . .
C5B C6B C1B 118.7(3) . .
C5B C6B H6B 120.6 . .
C1B C6B H6B 120.6 . .
N8B C7B C1B 123.1(3) . .
N8B C7B H7B 118.5 . .
C1B C7B H7B 118.5 . .
C7B N8B N8B 112.7(4) . 3_656
N10C Fe2 N1C 82.58(9) . .
N10C Fe2 N1D 175.00(10) . .
N1C Fe2 N1D 93.94(9) . .
N10C Fe2 N10E 95.12(10) . .
N1C Fe2 N10E 173.53(10) . .
N1D Fe2 N10E 88.72(10) . .
N10C Fe2 N10D 94.01(10) . .
N1C Fe2 N10D 91.90(9) . .
N1D Fe2 N10D 82.47(10) . .
N10E Fe2 N10D 94.29(10) . .
N10C Fe2 N1E 89.84(10) . .
N1C Fe2 N1E 91.38(10) . .
N1D Fe2 N1E 93.85(10) . .
N10E Fe2 N1E 82.55(10) . .
N10D Fe2 N1E 175.23(10) . .
C2C N1C C11C 117.3(2) . .
C2C N1C Fe2 129.9(2) . .
C11C N1C Fe2 112.55(18) . .
N1C C2C C3C 122.2(3) . .
N1C C2C H2C 118.9 . .
C3C C2C H2C 118.9 . .
C4C C3C C2C 120.6(3) . .
C4C C3C H3C 119.7 . .
C2C C3C H3C 119.7 . .
C3C C4C C12C 119.3(3) . .
C3C C4C H4C 120.3 . .
C12C C4C H4C 120.3 . .
C6C C5C C12C 121.7(3) . .
C6C C5C H5C 119.2 . .
C12C C5C H5C 119.2 . .
C5C C6C C13C 121.2(3) . .
C5C C6C H6C 119.4 . .
C13C C6C H6C 119.4 . .
C8C C7C C13C 118.9(3) . .
C8C C7C H7C 120.5 . .
C13C C7C H7C 120.5 . .
C7C C8C C9C 120.2(3) . .
C7C C8C H8C 119.9 . .
C9C C8C H8C 119.9 . .
N10C C9C C8C 123.0(3) . .
N10C C9C H9C 118.5 . .
C8C C9C H9C 118.5 . .
C9C N10C C14C 116.5(2) . .
C9C N10C Fe2 130.5(2) . .
C14C N10C Fe2 112.95(18) . .
N1C C11C C12C 123.9(3) . .
N1C C11C C14C 115.7(2) . .
C12C C11C C14C 120.5(3) . .
C11C C12C C4C 116.6(3) . .
C11C C12C C5C 117.9(3) . .
C4C C12C C5C 125.4(3) . .
C14C C13C C7C 117.2(3) . .
C14C C13C C6C 118.0(3) . .
C7C C13C C6C 124.8(3) . .
N10C C14C C13C 124.1(3) . .
N10C C14C C11C 115.3(2) . .
C13C C14C C11C 120.7(3) . .
C2D N1D C11D 117.3(2) . .
C2D N1D Fe2 129.7(2) . .
C11D N1D Fe2 112.99(19) . .
N1D C2D C3D 123.2(3) . .
N1D C2D H2D 118.4 . .
C3D C2D H2D 118.4 . .
C4D C3D C2D 120.0(3) . .
C4D C3D H3D 120.0 . .
C2D C3D H3D 120.0 . .
C3D C4D C12D 119.0(3) . .
C3D C4D H4D 120.5 . .
C12D C4D H4D 120.5 . .
C6D C5D C12D 121.2(3) . .
C6D C5D H5D 119.4 . .
C12D C5D H5D 119.4 . .
C5D C6D C13D 121.6(3) . .
C5D C6D H6D 119.2 . .
C13D C6D H6D 119.2 . .
C8D C7D C13D 119.3(3) . .
C8D C7D H7D 120.3 . .
C13D C7D H7D 120.3 . .
C7D C8D C9D 119.3(3) . .
C7D C8D H8D 120.4 . .
C9D C8D H8D 120.4 . .
N10D C9D C8D 123.7(3) . .
N10D C9D H9D 118.1 . .
C8D C9D H9D 118.1 . .
C9D N10D C14D 116.8(2) . .
C9D N10D Fe2 130.3(2) . .
C14D N10D Fe2 112.88(19) . .
N1D C11D C12D 123.4(3) . .
N1D C11D C14D 115.9(3) . .
C12D C11D C14D 120.7(3) . .
C11D C12D C4D 117.2(3) . .
C11D C12D C5D 117.8(3) . .
C4D C12D C5D 125.0(3) . .
C14D C13D C7D 117.1(3) . .
C14D C13D C6D 118.1(3) . .
C7D C13D C6D 124.8(3) . .
N10D C14D C13D 123.8(3) . .
N10D C14D C11D 115.8(3) . .
C13D C14D C11D 120.5(3) . .
C2E N1E C11E 117.2(3) . .
C2E N1E Fe2 130.2(2) . .
C11E N1E Fe2 112.7(2) . .
N1E C2E C3E 122.1(3) . .
N1E C2E H2E 118.9 . .
C3E C2E H2E 118.9 . .
C4E C3E C2E 120.3(3) . .
C4E C3E H3E 119.9 . .
C2E C3E H3E 119.9 . .
C3E C4E C12E 119.4(3) . .
C3E C4E H4E 120.3 . .
C12E C4E H4E 120.3 . .
C6E C5E C12E 122.7(3) . .
C6E C5E H5E 118.7 . .
C12E C5E H5E 118.7 . .
C5E C6E C13E 120.5(3) . .
C5E C6E H6E 119.7 . .
C13E C6E H6E 119.7 . .
C8E C7E C13E 119.2(3) . .
C8E C7E H7E 120.4 . .
C13E C7E H7E 120.4 . .
C7E C8E C9E 120.4(3) . .
C7E C8E H8E 119.8 . .
C9E C8E H8E 119.8 . .
N10E C9E C8E 122.3(3) . .
N10E C9E H9E 118.9 . .
C8E C9E H9E 118.9 . .
C9E N10E C14E 117.7(3) . .
C9E N10E Fe2 129.6(2) . .
C14E N10E Fe2 112.5(2) . .
N1E C11E C12E 123.8(3) . .
N1E C11E C14E 115.7(3) . .
C12E C11E C14E 120.5(3) . .
C4E C12E C11E 117.2(3) . .
C4E C12E C5E 125.3(3) . .
C11E C12E C5E 117.5(3) . .
C7E C13E C14E 117.6(3) . .
C7E C13E C6E 124.5(3) . .
C14E C13E C6E 117.9(3) . .
N10E C14E C13E 122.8(3) . .
N10E C14E C11E 116.3(3) . .
C13E C14E C11E 120.9(3) . .
H11 O1 H12 105(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.109(2) 3_657
Fe1 N1 2.109(2) .
Fe1 N4A 2.195(2) .
Fe1 N4A 2.195(2) 3_657
Fe1 N14A 2.226(2) 2_647
Fe1 N14A 2.226(2) 4_565
S1 C1 1.610(3) .
N1 C1 1.180(4) .
C1A C2A 1.380(4) .
C1A C6A 1.388(4) .
C1A C7A 1.460(4) .
C2A C3A 1.373(4) .
C2A H2A 0.9500 .
C3A N4A 1.353(4) .
C3A H3A 0.9500 .
N4A C5A 1.344(4) .
C5A C6A 1.379(4) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A N8A 1.269(4) .
C7A H7A 0.9500 .
N8A N9A 1.410(4) .
N9A C10A 1.244(4) .
C10A C11A 1.478(4) .
C10A H10A 0.9500 .
C11A C16A 1.378(4) .
C11A C12A 1.394(4) .
C12A C13A 1.372(4) .
C12A H12A 0.9500 .
C13A N14A 1.343(4) .
C13A H13A 0.9500 .
N14A C15A 1.339(4) .
N14A Fe1 2.226(2) 2_657
C15A C16A 1.383(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C1B C2B 1.379(5) .
C1B C6B 1.404(5) .
C1B C7B 1.455(5) .
C2B C3B 1.399(6) .
C2B H2B 0.9500 .
C3B N4B 1.311(5) .
C3B H3B 0.9500 .
N4B C5B 1.353(5) .
C5B C6B 1.373(5) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B N8B 1.265(5) .
C7B H7B 0.9500 .
N8B N8B 1.421(5) 3_656
Fe2 N10C 1.973(2) .
Fe2 N1C 1.974(2) .
Fe2 N1D 1.978(2) .
Fe2 N10E 1.980(2) .
Fe2 N10D 1.982(2) .
Fe2 N1E 1.993(2) .
N1C C2C 1.327(4) .
N1C C11C 1.369(4) .
C2C C3C 1.399(4) .
C2C H2C 0.9500 .
C3C C4C 1.355(5) .
C3C H3C 0.9500 .
C4C C12C 1.409(5) .
C4C H4C 0.9500 .
C5C C6C 1.354(5) .
C5C C12C 1.434(5) .
C5C H5C 0.9500 .
C6C C13C 1.440(5) .
C6C H6C 0.9500 .
C7C C8C 1.366(5) .
C7C C13C 1.405(4) .
C7C H7C 0.9500 .
C8C C9C 1.391(4) .
C8C H8C 0.9500 .
C9C N10C 1.339(4) .
C9C H9C 0.9500 .
N10C C14C 1.364(4) .
C11C C12C 1.400(4) .
C11C C14C 1.429(4) .
C13C C14C 1.397(4) .
N1D C2D 1.334(4) .
N1D C11D 1.368(4) .
C2D C3D 1.395(4) .
C2D H2D 0.9500 .
C3D C4D 1.373(5) .
C3D H3D 0.9500 .
C4D C12D 1.413(5) .
C4D H4D 0.9500 .
C5D C6D 1.354(5) .
C5D C12D 1.434(5) .
C5D H5D 0.9500 .
C6D C13D 1.437(5) .
C6D H6D 0.9500 .
C7D C8D 1.375(5) .
C7D C13D 1.414(5) .
C7D H7D 0.9500 .
C8D C9D 1.394(4) .
C8D H8D 0.9500 .
C9D N10D 1.334(4) .
C9D H9D 0.9500 .
N10D C14D 1.370(4) .
C11D C12D 1.412(4) .
C11D C14D 1.418(4) .
C13D C14D 1.400(4) .
N1E C2E 1.333(4) .
N1E C11E 1.366(4) .
C2E C3E 1.408(5) .
C2E H2E 0.9500 .
C3E C4E 1.359(5) .
C3E H3E 0.9500 .
C4E C12E 1.396(5) .
C4E H4E 0.9500 .
C5E C6E 1.345(5) .
C5E C12E 1.436(5) .
C5E H5E 0.9500 .
C6E C13E 1.446(5) .
C6E H6E 0.9500 .
C7E C8E 1.366(5) .
C7E C13E 1.398(5) .
C7E H7E 0.9500 .
C8E C9E 1.391(4) .
C8E H8E 0.9500 .
C9E N10E 1.336(4) .
C9E H9E 0.9500 .
N10E C14E 1.369(4) .
C11E C12E 1.402(4) .
C11E C14E 1.422(4) .
C13E C14E 1.405(4) .
O1 H11 0.919(19) .
O1 H12 0.907(19) .
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
O1 H12 S1 0.907(19) 2.49(2) 3.372(3) 164(5)
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_4
N1 Fe1 N1 C1 108(2) 3_657 .
N4A Fe1 N1 C1 -2.4(11) . .
N4A Fe1 N1 C1 177.6(11) 3_657 .
N14A Fe1 N1 C1 -88.3(11) 2_647 .
N14A Fe1 N1 C1 91.7(11) 4_565 .
Fe1 N1 C1 S1 13(14) . .
C6A C1A C2A C3A 0.6(5) . .
C7A C1A C2A C3A -177.6(3) . .
C1A C2A C3A N4A 0.3(5) . .
C2A C3A N4A C5A -1.4(4) . .
C2A C3A N4A Fe1 176.3(2) . .
N1 Fe1 N4A C5A -33.5(2) 3_657 .
N1 Fe1 N4A C5A 146.5(2) . .
N4A Fe1 N4A C5A 124(9) 3_657 .
N14A Fe1 N4A C5A -124.9(2) 2_647 .
N14A Fe1 N4A C5A 55.1(2) 4_565 .
N1 Fe1 N4A C3A 148.9(2) 3_657 .
N1 Fe1 N4A C3A -31.1(2) . .
N4A Fe1 N4A C3A -53(9) 3_657 .
N14A Fe1 N4A C3A 57.5(2) 2_647 .
N14A Fe1 N4A C3A -122.5(2) 4_565 .
C3A N4A C5A C6A 1.7(4) . .
Fe1 N4A C5A C6A -175.9(2) . .
N4A C5A C6A C1A -0.9(5) . .
C2A C1A C6A C5A -0.3(4) . .
C7A C1A C6A C5A 177.9(3) . .
C2A C1A C7A N8A -175.4(3) . .
C6A C1A C7A N8A 6.5(5) . .
C1A C7A N8A N9A -177.9(3) . .
C7A N8A N9A C10A -162.9(3) . .
N8A N9A C10A C11A -178.2(3) . .
N9A C10A C11A C16A -160.1(3) . .
N9A C10A C11A C12A 20.9(5) . .
C16A C11A C12A C13A 0.1(4) . .
C10A C11A C12A C13A 179.2(3) . .
C11A C12A C13A N14A 1.1(5) . .
C12A C13A N14A C15A -1.1(4) . .
C12A C13A N14A Fe1 179.7(2) . 2_657
C13A N14A C15A C16A -0.1(4) . .
Fe1 N14A C15A C16A 179.1(2) 2_657 .
C12A C11A C16A C15A -1.3(4) . .
C10A C11A C16A C15A 179.7(3) . .
N14A C15A C16A C11A 1.3(5) . .
C6B C1B C2B C3B -2.8(6) . .
C7B C1B C2B C3B 175.4(4) . .
C1B C2B C3B N4B 1.6(7) . .
C2B C3B N4B C5B 0.2(7) . .
C3B N4B C5B C6B -0.7(7) . .
N4B C5B C6B C1B -0.6(6) . .
C2B C1B C6B C5B 2.4(5) . .
C7B C1B C6B C5B -175.8(4) . .
C2B C1B C7B N8B -170.1(4) . .
C6B C1B C7B N8B 8.0(6) . .
C1B C7B N8B N8B 178.1(3) . 3_656
N10C Fe2 N1C C2C 177.6(3) . .
N1D Fe2 N1C C2C 1.2(3) . .
N10E Fe2 N1C C2C -112.8(9) . .
N10D Fe2 N1C C2C 83.8(3) . .
N1E Fe2 N1C C2C -92.7(3) . .
N10C Fe2 N1C C11C -8.52(19) . .
N1D Fe2 N1C C11C 175.10(19) . .
N10E Fe2 N1C C11C 61.0(9) . .
N10D Fe2 N1C C11C -102.32(19) . .
N1E Fe2 N1C C11C 81.14(19) . .
C11C N1C C2C C3C -0.5(4) . .
Fe2 N1C C2C C3C 173.1(2) . .
N1C C2C C3C C4C -1.3(5) . .
C2C C3C C4C C12C 1.4(5) . .
C12C C5C C6C C13C -0.4(5) . .
C13C C7C C8C C9C -2.5(5) . .
C7C C8C C9C N10C 2.0(5) . .
C8C C9C N10C C14C 1.1(4) . .
C8C C9C N10C Fe2 -175.1(2) . .
N1C Fe2 N10C C9C -175.0(3) . .
N1D Fe2 N10C C9C -128.8(11) . .
N10E Fe2 N10C C9C 11.1(3) . .
N10D Fe2 N10C C9C -83.6(3) . .
N1E Fe2 N10C C9C 93.6(3) . .
N1C Fe2 N10C C14C 8.74(19) . .
N1D Fe2 N10C C14C 54.9(12) . .
N10E Fe2 N10C C14C -165.18(19) . .
N10D Fe2 N10C C14C 100.14(19) . .
N1E Fe2 N10C C14C -82.7(2) . .
C2C N1C C11C C12C 2.3(4) . .
Fe2 N1C C11C C12C -172.4(2) . .
C2C N1C C11C C14C -178.4(2) . .
Fe2 N1C C11C C14C 6.9(3) . .
N1C C11C C12C C4C -2.2(4) . .
C14C C11C C12C C4C 178.5(3) . .
N1C C11C C12C C5C 177.5(3) . .
C14C C11C C12C C5C -1.8(4) . .
C3C C4C C12C C11C 0.3(5) . .
C3C C4C C12C C5C -179.4(3) . .
C6C C5C C12C C11C 2.4(5) . .
C6C C5C C12C C4C -177.9(3) . .
C8C C7C C13C C14C 0.0(5) . .
C8C C7C C13C C6C -179.0(3) . .
C5C C6C C13C C14C -2.2(5) . .
C5C C6C C13C C7C 176.7(3) . .
C9C N10C C14C C13C -3.8(4) . .
Fe2 N10C C14C C13C 173.1(2) . .
C9C N10C C14C C11C 175.7(3) . .
Fe2 N10C C14C C11C -7.4(3) . .
C7C C13C C14C N10C 3.3(5) . .
C6C C13C C14C N10C -177.7(3) . .
C7C C13C C14C C11C -176.2(3) . .
C6C C13C C14C C11C 2.8(4) . .
N1C C11C C14C N10C 0.3(4) . .
C12C C11C C14C N10C 179.6(3) . .
N1C C11C C14C C13C 179.9(3) . .
C12C C11C C14C C13C -0.8(4) . .
N10C Fe2 N1D C2D -134.2(10) . .
N1C Fe2 N1D C2D -88.4(3) . .
N10E Fe2 N1D C2D 85.7(3) . .
N10D Fe2 N1D C2D -179.8(3) . .
N1E Fe2 N1D C2D 3.2(3) . .
N10C Fe2 N1D C11D 47.3(12) . .
N1C Fe2 N1D C11D 93.08(19) . .
N10E Fe2 N1D C11D -92.8(2) . .
N10D Fe2 N1D C11D 1.67(19) . .
N1E Fe2 N1D C11D -175.27(19) . .
C11D N1D C2D C3D 0.2(4) . .
Fe2 N1D C2D C3D -178.2(2) . .
N1D C2D C3D C4D 0.0(5) . .
C2D C3D C4D C12D -0.3(5) . .
C12D C5D C6D C13D -0.1(5) . .
C13D C7D C8D C9D 0.6(5) . .
C7D C8D C9D N10D -1.7(5) . .
C8D C9D N10D C14D 1.1(4) . .
C8D C9D N10D Fe2 -177.9(2) . .
N10C Fe2 N10D C9D 1.8(3) . .
N1C Fe2 N10D C9D 84.5(3) . .
N1D Fe2 N10D C9D 178.2(3) . .
N10E Fe2 N10D C9D -93.6(2) . .
N1E Fe2 N10D C9D -142.0(11) . .
N10C Fe2 N10D C14D -177.15(19) . .
N1C Fe2 N10D C14D -94.46(19) . .
N1D Fe2 N10D C14D -0.73(18) . .
N10E Fe2 N10D C14D 87.40(19) . .
N1E Fe2 N10D C14D 39.0(12) . .
C2D N1D C11D C12D -0.2(4) . .
Fe2 N1D C11D C12D 178.5(2) . .
C2D N1D C11D C14D 179.0(3) . .
Fe2 N1D C11D C14D -2.3(3) . .
N1D C11D C12D C4D -0.1(4) . .
C14D C11D C12D C4D -179.2(3) . .
N1D C11D C12D C5D -179.9(3) . .
C14D C11D C12D C5D 1.0(4) . .
C3D C4D C12D C11D 0.4(4) . .
C3D C4D C12D C5D -179.9(3) . .
C6D C5D C12D C11D -1.4(5) . .
C6D C5D C12D C4D 178.8(3) . .
C8D C7D C13D C14D 0.9(4) . .
C8D C7D C13D C6D -178.2(3) . .
C5D C6D C13D C14D 2.0(5) . .
C5D C6D C13D C7D -178.9(3) . .
C9D N10D C14D C13D 0.6(4) . .
Fe2 N10D C14D C13D 179.7(2) . .
C9D N10D C14D C11D -179.4(2) . .
Fe2 N10D C14D C11D -0.3(3) . .
C7D C13D C14D N10D -1.6(4) . .
C6D C13D C14D N10D 177.6(3) . .
C7D C13D C14D C11D 178.4(3) . .
C6D C13D C14D C11D -2.4(4) . .
N1D C11D C14D N10D 1.8(4) . .
C12D C11D C14D N10D -179.1(3) . .
N1D C11D C14D C13D -178.3(3) . .
C12D C11D C14D C13D 0.9(4) . .
N10C Fe2 N1E C2E 81.0(3) . .
N1C Fe2 N1E C2E -1.6(3) . .
N1D Fe2 N1E C2E -95.6(3) . .
N10E Fe2 N1E C2E 176.2(3) . .
N10D Fe2 N1E C2E -135.1(11) . .
N10C Fe2 N1E C11E -98.7(2) . .
N1C Fe2 N1E C11E 178.7(2) . .
N1D Fe2 N1E C11E 84.7(2) . .
N10E Fe2 N1E C11E -3.52(19) . .
N10D Fe2 N1E C11E 45.2(12) . .
C11E N1E C2E C3E 0.0(4) . .
Fe2 N1E C2E C3E -179.7(2) . .
N1E C2E C3E C4E -1.5(5) . .
C2E C3E C4E C12E 1.8(5) . .
C12E C5E C6E C13E 1.1(5) . .
C13E C7E C8E C9E -1.7(5) . .
C7E C8E C9E N10E 0.0(5) . .
C8E C9E N10E C14E 1.3(4) . .
C8E C9E N10E Fe2 -174.4(2) . .
N10C Fe2 N10E C9E -90.0(3) . .
N1C Fe2 N10E C9E -158.9(8) . .
N1D Fe2 N10E C9E 86.7(3) . .
N10D Fe2 N10E C9E 4.4(3) . .
N1E Fe2 N10E C9E -179.2(3) . .
N10C Fe2 N10E C14E 94.12(19) . .
N1C Fe2 N10E C14E 25.2(10) . .
N1D Fe2 N10E C14E -89.1(2) . .
N10D Fe2 N10E C14E -171.45(19) . .
N1E Fe2 N10E C14E 4.96(19) . .
C2E N1E C11E C12E 1.3(4) . .
Fe2 N1E C11E C12E -179.0(2) . .
C2E N1E C11E C14E -178.3(3) . .
Fe2 N1E C11E C14E 1.5(3) . .
C3E C4E C12E C11E -0.6(5) . .
C3E C4E C12E C5E -179.7(3) . .
N1E C11E C12E C4E -1.0(4) . .
C14E C11E C12E C4E 178.5(3) . .
N1E C11E C12E C5E 178.2(3) . .
C14E C11E C12E C5E -2.3(4) . .
C6E C5E C12E C4E 179.8(3) . .
C6E C5E C12E C11E 0.7(5) . .
C8E C7E C13E C14E 2.1(5) . .
C8E C7E C13E C6E -177.3(3) . .
C5E C6E C13E C7E 178.0(3) . .
C5E C6E C13E C14E -1.4(5) . .
C9E N10E C14E C13E -0.9(4) . .
Fe2 N10E C14E C13E 175.5(2) . .
C9E N10E C14E C11E 178.0(3) . .
Fe2 N10E C14E C11E -5.6(3) . .
C7E C13E C14E N10E -0.8(4) . .
C6E C13E C14E N10E 178.6(3) . .
C7E C13E C14E C11E -179.6(3) . .
C6E C13E C14E C11E -0.2(4) . .
N1E C11E C14E N10E 2.8(4) . .
C12E C11E C14E N10E -176.8(3) . .
N1E C11E C14E C13E -178.4(3) . .
C12E C11E C14E C13E 2.1(4) . .
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
1 0.063 0.150 0.266 268.0 106.7
2 -0.063 0.850 0.734 267.9 108.1
3 0.437 0.650 0.234 268.0 108.7
4 0.563 0.350 0.766 268.0 105.8
