# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Vratislav Langer'
_publ_contact_author_email       langer@chalmers.se
loop_
_publ_author_name
'M. Ghazzali'
'V. Langer'
L.Ohrstrom

data_mg11
_database_code_depnum_ccdc_archive 'CCDC 758946'
#TrackingRef 'mg11.cif'

_vrf_CHEMW03_mg11                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: 8 perchlorates and 4 water molecules/unit cell were squeezed out
using PLATON due to their disorder
;
_vrf_PLAT043_mg11                
;
PROBLEM: Check Reported Molecular Weight ................ 2465.52
RESPONSE: 8 perchlorates and 4 water molecules/unit cell were squeezed out
using PLATON due to their disorder
;
_vrf_PLAT044_mg11                
;
PROBLEM: Calculated and Reported Dx Differ .............. ?
RESPONSE: 8 perchlorates and 4 water molecules/unit cell were squeezed out
using PLATON due to their disorder
;
_vrf_PLAT051_mg11                
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 19.73 Perc.
RESPONSE: 8 perchlorates and 4 water molecules/unit cell were squeezed out
using PLATON due to their disorder.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'

_cell_length_a                   13.2081(6)
_cell_length_b                   22.0730(10)
_cell_length_c                   18.8381(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2420(10)
_cell_angle_gamma                90.00
_cell_volume                     5483.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6159
_cell_measurement_theta_min      2.139
_cell_measurement_theta_max      24.725

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_process_details   'SADABS Sheldrick, 2003'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            60159
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.26
_reflns_number_total             9889
_reflns_number_gt                7327
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+0.0683P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9889
_refine_ls_number_parameters     652
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0219(3) 0.0167(3) 0.0208(3) 0.0016(2) -0.0025(2) -0.0007(2)
S1 0.0342(4) 0.0401(5) 0.0532(5) 0.0054(4) 0.0130(4) -0.0031(3)
N1 0.0265(13) 0.0240(12) 0.0260(12) 0.0026(10) 0.0009(10) 0.0003(10)
C1 0.0297(16) 0.0182(13) 0.0296(15) -0.0043(11) -0.0073(13) 0.0041(11)
C1A 0.0352(17) 0.0266(15) 0.0306(16) -0.0031(12) -0.0021(13) -0.0051(12)
C2A 0.0309(16) 0.0335(17) 0.0377(17) -0.0078(14) -0.0014(13) -0.0044(13)
C3A 0.0284(16) 0.0310(16) 0.0373(17) -0.0065(13) -0.0003(13) -0.0015(12)
N4A 0.0300(13) 0.0199(12) 0.0238(12) -0.0010(9) -0.0027(10) -0.0013(10)
C5A 0.0262(15) 0.0286(15) 0.0307(15) -0.0038(12) 0.0024(12) -0.0016(12)
C6A 0.0380(17) 0.0266(15) 0.0303(16) -0.0068(12) 0.0003(13) -0.0016(13)
C7A 0.0357(17) 0.0361(17) 0.0358(17) -0.0093(14) -0.0043(14) -0.0086(14)
N8A 0.0372(15) 0.0447(17) 0.0470(17) -0.0227(14) 0.0014(13) -0.0134(13)
N9A 0.0445(17) 0.0523(18) 0.0513(18) -0.0270(15) 0.0078(14) -0.0210(14)
C10A 0.0289(16) 0.0311(16) 0.0338(17) -0.0058(13) -0.0009(13) -0.0008(12)
C11A 0.0275(15) 0.0234(14) 0.0357(17) -0.0063(12) -0.0041(13) -0.0007(12)
C12A 0.0365(17) 0.0366(17) 0.0259(15) -0.0062(13) -0.0033(13) -0.0015(14)
C13A 0.0268(15) 0.0315(16) 0.0306(16) -0.0033(13) -0.0001(12) -0.0031(12)
N14A 0.0258(12) 0.0185(12) 0.0247(12) -0.0028(9) -0.0029(10) 0.0029(9)
C15A 0.0363(17) 0.0283(15) 0.0271(15) -0.0008(12) -0.0001(13) -0.0035(13)
C16A 0.0331(16) 0.0301(16) 0.0343(17) -0.0030(13) 0.0006(13) -0.0082(13)
C1B 0.045(2) 0.046(2) 0.0361(18) 0.0044(15) -0.0001(15) 0.0033(16)
C2B 0.049(2) 0.068(3) 0.057(2) -0.011(2) 0.0083(19) 0.004(2)
C3B 0.038(2) 0.089(3) 0.075(3) -0.014(3) 0.009(2) -0.003(2)
N4B 0.0460(19) 0.078(2) 0.058(2) -0.0127(18) 0.0015(16) -0.0063(17)
C5B 0.050(2) 0.077(3) 0.049(2) -0.013(2) 0.0039(18) -0.012(2)
C6B 0.044(2) 0.053(2) 0.041(2) 0.0024(17) 0.0028(16) -0.0028(16)
C7B 0.050(2) 0.045(2) 0.047(2) -0.0084(16) 0.0062(17) 0.0003(16)
N8B 0.0458(18) 0.0492(17) 0.0422(17) -0.0018(14) -0.0032(13) -0.0048(14)
Fe2 0.0265(2) 0.0210(2) 0.0277(2) 0.00135(16) 0.00268(17) 0.00023(16)
N1C 0.0268(12) 0.0217(12) 0.0274(13) 0.0001(10) 0.0003(10) 0.0000(9)
C2C 0.0372(17) 0.0229(15) 0.0405(18) 0.0018(13) 0.0000(14) 0.0020(13)
C3C 0.0353(18) 0.0324(17) 0.048(2) 0.0009(15) -0.0061(15) 0.0097(14)
C4C 0.0324(17) 0.0415(19) 0.046(2) -0.0045(15) 0.0002(15) 0.0049(14)
C5C 0.0265(17) 0.055(2) 0.051(2) 0.0018(17) 0.0088(15) 0.0009(15)
C6C 0.0380(19) 0.053(2) 0.0407(19) 0.0059(16) 0.0125(15) -0.0055(16)
C7C 0.046(2) 0.0357(18) 0.0352(18) 0.0055(14) 0.0061(15) -0.0062(14)
C8C 0.0427(19) 0.0354(18) 0.0405(19) 0.0111(14) -0.0020(15) 0.0038(14)
C9C 0.0298(16) 0.0308(16) 0.0324(16) 0.0039(13) -0.0004(13) 0.0030(12)
N10C 0.0256(12) 0.0225(12) 0.0284(13) 0.0002(10) -0.0002(10) 0.0017(10)
C11C 0.0257(15) 0.0247(15) 0.0306(15) -0.0020(12) 0.0019(12) -0.0005(11)
C12C 0.0316(16) 0.0359(17) 0.0353(17) -0.0048(14) 0.0019(13) -0.0007(13)
C13C 0.0365(17) 0.0350(17) 0.0352(17) 0.0006(14) 0.0071(14) -0.0029(13)
C14C 0.0277(15) 0.0253(15) 0.0307(16) -0.0008(12) 0.0019(12) -0.0001(12)
N1D 0.0267(13) 0.0272(13) 0.0307(13) 0.0012(10) 0.0031(10) 0.0028(10)
C2D 0.0317(16) 0.0286(16) 0.0355(17) 0.0012(13) 0.0023(13) -0.0005(12)
C3D 0.0416(18) 0.0378(18) 0.0335(17) 0.0060(14) 0.0059(14) 0.0022(14)
C4D 0.0382(18) 0.0346(18) 0.050(2) 0.0098(15) 0.0110(15) 0.0028(14)
C5D 0.044(2) 0.0245(16) 0.062(2) 0.0009(15) 0.0147(17) -0.0036(14)
C6D 0.0396(19) 0.0284(17) 0.062(2) -0.0064(16) 0.0089(17) -0.0015(14)
C7D 0.0320(17) 0.0381(18) 0.050(2) -0.0132(16) -0.0039(15) -0.0016(14)
C8D 0.0344(17) 0.0401(18) 0.0359(17) -0.0086(14) -0.0004(14) 0.0011(14)
C9D 0.0275(15) 0.0339(16) 0.0296(16) 0.0000(13) 0.0018(12) 0.0016(12)
N10D 0.0225(12) 0.0223(12) 0.0328(14) -0.0017(10) 0.0021(10) 0.0030(9)
C11D 0.0270(15) 0.0206(14) 0.0405(17) 0.0008(12) 0.0052(13) 0.0023(11)
C12D 0.0306(16) 0.0301(16) 0.0458(19) 0.0049(14) 0.0097(14) 0.0031(13)
C13D 0.0292(16) 0.0269(16) 0.048(2) -0.0044(14) 0.0050(14) 0.0031(12)
C14D 0.0225(14) 0.0241(15) 0.0400(17) 0.0007(13) 0.0044(12) 0.0029(11)
N1E 0.0365(14) 0.0227(12) 0.0301(13) 0.0030(10) 0.0034(11) 0.0009(10)
C2E 0.0423(19) 0.0368(18) 0.0331(17) 0.0009(14) 0.0012(14) -0.0044(14)
C3E 0.053(2) 0.048(2) 0.042(2) -0.0046(17) -0.0084(17) -0.0141(17)
C4E 0.081(3) 0.0341(19) 0.0356(19) -0.0064(15) -0.0001(18) -0.0070(18)
C5E 0.085(3) 0.0293(18) 0.0361(19) -0.0044(15) 0.0137(19) 0.0044(18)
C6E 0.070(3) 0.0369(19) 0.048(2) 0.0013(16) 0.0159(19) 0.0169(18)
C7E 0.045(2) 0.041(2) 0.051(2) 0.0105(17) 0.0141(16) 0.0162(16)
C8E 0.0363(18) 0.0412(19) 0.055(2) 0.0070(17) 0.0064(16) 0.0038(15)
C9E 0.0298(17) 0.0282(16) 0.0429(18) 0.0022(13) 0.0061(14) 0.0029(12)
N10E 0.0339(14) 0.0216(12) 0.0301(13) 0.0018(10) 0.0065(11) 0.0026(10)
C11E 0.0451(18) 0.0235(15) 0.0256(15) 0.0078(12) 0.0037(13) -0.0001(13)
C12E 0.064(2) 0.0284(17) 0.0335(18) 0.0020(14) 0.0045(16) 0.0007(16)
C13E 0.048(2) 0.0322(17) 0.0398(18) 0.0054(14) 0.0154(15) 0.0085(14)
C14E 0.0438(18) 0.0207(14) 0.0325(17) 0.0064(12) 0.0107(14) 0.0053(13)
O1 0.0594(18) 0.083(2) 0.0536(17) 0.0106(16) 0.0045(14) 0.0101(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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_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
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_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
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_
_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
O1 H12 S1 0.907(19) 2.49(2) 3.372(3) 164(5) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.065
# SQUEEZE RESULTS (APPEND TO CIF)
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
_platon_squeeze_details          
;
;

# Attachment 'yg3.cif'

data_yg3
_database_code_depnum_ccdc_archive 'CCDC 758947'
#TrackingRef 'yg3.cif'

_vrf_CHEMW03_yg3                 
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: 4 perchlorates and 1 methanol molecule/unit cell were squeezed out
using PLATON due to their disorder

;
_vrf_PLAT043_yg3                 
;
PROBLEM: Check Reported Molecular Weight ................ 916.50
RESPONSE: 4 perchlorates and 1 methanol molecule/unit cell were squeezed out
using PLATON due to their disorder

;
_vrf_PLAT044_yg3                 
;
PROBLEM: Calculated and Reported Dx Differ .............. ?
RESPONSE: 4 perchlorates and 1 methanol molecule/unit cell were squeezed out
using PLATON due to their disorder

;
_vrf_PLAT051_yg3                 
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 28.27 Perc.
RESPONSE: 4 perchlorates and 1 methanol molecule/unit cell were squeezed out
using PLATON due to their disorder

;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H24 Fe N6), 0.5(C12 H10 N4), 0.5(C1 H4 O), 2(Cl O4)'
_chemical_formula_sum            'C42.5 H31 Cl2 Fe N8 O8.5'
_chemical_formula_weight         916.50

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2473(4)
_cell_length_b                   12.6914(5)
_cell_length_c                   13.7110(5)
_cell_angle_alpha                79.2940(10)
_cell_angle_beta                 74.2630(10)
_cell_angle_gamma                69.5110(10)
_cell_volume                     1911.75(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11108
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      31.184

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_process_details   'SADABS, 2003'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            30745
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         30.00
_reflns_number_total             11108
_reflns_number_gt                8026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SADABS (Sheldrick, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.2846P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11108
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.79658(2) 0.30639(2) 0.251221(19) 0.02562(8) Uani 1 1 d . . .
N1 N 0.96358(14) 0.21414(13) 0.19499(11) 0.0292(3) Uani 1 1 d . . .
C1 C 1.03777(18) 0.12335(16) 0.23803(15) 0.0339(4) Uani 1 1 d . . .
H1 H 1.0100 0.0956 0.3062 0.041 Uiso 1 1 calc R . .
N2 N 0.82052(15) 0.39784(13) 0.11851(12) 0.0296(3) Uani 1 1 d . . .
C2 C 1.15333(19) 0.06822(18) 0.18722(17) 0.0391(5) Uani 1 1 d . . .
H2 H 1.2031 0.0052 0.2212 0.047 Uiso 1 1 calc R . .
N3 N 0.73037(13) 0.21024(12) 0.20093(11) 0.0254(3) Uani 1 1 d . . .
C3 C 1.1957(2) 0.10488(18) 0.08766(17) 0.0396(5) Uani 1 1 d . . .
H3 H 1.2743 0.0672 0.0521 0.047 Uiso 1 1 calc R . .
N4 N 0.77874(14) 0.20294(12) 0.37635(11) 0.0268(3) Uani 1 1 d . . .
C4 C 1.12041(19) 0.19913(18) 0.03973(15) 0.0362(4) Uani 1 1 d . . .
N5 N 0.63371(14) 0.41039(13) 0.30029(11) 0.0283(3) Uani 1 1 d . . .
C5 C 1.1534(2) 0.2449(2) -0.06359(17) 0.0449(5) Uani 1 1 d . . .
H5 H 1.2298 0.2097 -0.1042 0.054 Uiso 1 1 calc R . .
N6 N 0.84337(15) 0.40590(13) 0.31567(11) 0.0295(3) Uani 1 1 d . . .
C6 C 1.0775(2) 0.3374(2) -0.10409(16) 0.0449(5) Uani 1 1 d . . .
H6 H 1.1014 0.3650 -0.1731 0.054 Uiso 1 1 calc R . .
N7 N 0.11799(18) 0.70238(17) 0.35056(15) 0.0482(5) Uani 1 1 d . . .
C7 C 0.9622(2) 0.39491(19) -0.04627(15) 0.0381(5) Uani 1 1 d . . .
N8 N 0.03271(15) 0.95610(14) 0.03067(13) 0.0348(4) Uani 1 1 d . . .
C8 C 0.8807(2) 0.4942(2) -0.08200(16) 0.0436(5) Uani 1 1 d . . .
H8 H 0.8986 0.5262 -0.1505 0.052 Uiso 1 1 calc R . .
C9 C 0.7757(2) 0.54417(19) -0.01722(16) 0.0413(5) Uani 1 1 d . . .
H9 H 0.7214 0.6127 -0.0398 0.050 Uiso 1 1 calc R . .
C10 C 0.74789(19) 0.49421(17) 0.08304(15) 0.0349(4) Uani 1 1 d . . .
H10 H 0.6746 0.5306 0.1271 0.042 Uiso 1 1 calc R . .
C11 C 0.92741(18) 0.35055(16) 0.05459(14) 0.0307(4) Uani 1 1 d . . .
C12 C 1.00665(18) 0.25067(16) 0.09696(14) 0.0311(4) Uani 1 1 d . . .
C13 C 0.70378(17) 0.21855(15) 0.11115(14) 0.0290(4) Uani 1 1 d . . .
H13 H 0.7247 0.2732 0.0588 0.035 Uiso 1 1 calc R . .
C14 C 0.64599(17) 0.14961(16) 0.09102(15) 0.0322(4) Uani 1 1 d . . .
H14 H 0.6276 0.1590 0.0263 0.039 Uiso 1 1 calc R . .
C15 C 0.61596(17) 0.06880(16) 0.16442(15) 0.0318(4) Uani 1 1 d . . .
H15 H 0.5770 0.0218 0.1511 0.038 Uiso 1 1 calc R . .
C16 C 0.64395(15) 0.05664(14) 0.26016(14) 0.0263(3) Uani 1 1 d . . .
C17 C 0.61695(17) -0.02415(16) 0.34351(15) 0.0319(4) Uani 1 1 d . . .
H17 H 0.5800 -0.0753 0.3349 0.038 Uiso 1 1 calc R . .
C18 C 0.64349(17) -0.02847(15) 0.43473(15) 0.0309(4) Uani 1 1 d . . .
H18 H 0.6247 -0.0826 0.4887 0.037 Uiso 1 1 calc R . .
C19 C 0.69912(16) 0.04688(15) 0.45067(13) 0.0272(3) Uani 1 1 d . . .
C20 C 0.72871(19) 0.04701(16) 0.54325(15) 0.0350(4) Uani 1 1 d . . .
H20 H 0.7110 -0.0042 0.6005 0.042 Uiso 1 1 calc R . .
C21 C 0.7836(2) 0.12258(18) 0.54902(15) 0.0385(5) Uani 1 1 d . . .
H21 H 0.8059 0.1226 0.6102 0.046 Uiso 1 1 calc R . .
C22 C 0.80701(19) 0.19962(17) 0.46497(14) 0.0349(4) Uani 1 1 d . . .
H22 H 0.8444 0.2515 0.4710 0.042 Uiso 1 1 calc R . .
C23 C 0.72616(15) 0.12633(14) 0.37011(13) 0.0250(3) Uani 1 1 d . . .
C24 C 0.69977(15) 0.13015(14) 0.27443(13) 0.0240(3) Uani 1 1 d . . .
C25 C 0.52763(18) 0.40914(16) 0.29335(15) 0.0328(4) Uani 1 1 d . . .
H25 H 0.5251 0.3497 0.2618 0.039 Uiso 1 1 calc R . .
C26 C 0.4201(2) 0.49130(17) 0.33044(17) 0.0388(5) Uani 1 1 d . . .
H26 H 0.3465 0.4869 0.3239 0.047 Uiso 1 1 calc R . .
C27 C 0.4208(2) 0.57767(18) 0.37603(17) 0.0421(5) Uani 1 1 d . . .
H27 H 0.3481 0.6345 0.4005 0.051 Uiso 1 1 calc R . .
C28 C 0.5305(2) 0.58167(16) 0.38643(16) 0.0371(4) Uani 1 1 d . . .
C29 C 0.5437(2) 0.66619(18) 0.43439(17) 0.0470(6) Uani 1 1 d . . .
H29 H 0.4748 0.7262 0.4597 0.056 Uiso 1 1 calc R . .
C30 C 0.6513(3) 0.66270(17) 0.44449(17) 0.0477(6) Uani 1 1 d . . .
H30 H 0.6565 0.7194 0.4780 0.057 Uiso 1 1 calc R . .
C31 C 0.7580(2) 0.57530(17) 0.40572(14) 0.0375(5) Uani 1 1 d . . .
C32 C 0.8736(2) 0.56469(19) 0.41460(16) 0.0455(6) Uani 1 1 d . . .
H32 H 0.8850 0.6175 0.4485 0.055 Uiso 1 1 calc R . .
C33 C 0.9688(2) 0.4777(2) 0.37389(16) 0.0426(5) Uani 1 1 d . . .
H33 H 1.0469 0.4706 0.3789 0.051 Uiso 1 1 calc R . .
C34 C 0.95212(19) 0.39902(18) 0.32486(15) 0.0360(4) Uani 1 1 d . . .
H34 H 1.0196 0.3391 0.2973 0.043 Uiso 1 1 calc R . .
C35 C 0.74806(18) 0.49296(15) 0.35618(13) 0.0303(4) Uani 1 1 d . . .
C36 C 0.63414(18) 0.49604(15) 0.34732(13) 0.0300(4) Uani 1 1 d . . .
C37 C 0.1787(3) 0.7084(3) 0.2536(2) 0.0770(10) Uani 1 1 d . . .
H37 H 0.2576 0.6572 0.2371 0.092 Uiso 1 1 calc R . .
C38 C 0.1352(2) 0.7836(2) 0.17629(18) 0.0570(7) Uani 1 1 d . . .
H38 H 0.1835 0.7840 0.1091 0.068 Uiso 1 1 calc R . .
C39 C 0.0090(2) 0.77575(19) 0.37010(17) 0.0410(5) Uani 1 1 d . . .
H39 H -0.0363 0.7755 0.4384 0.049 Uiso 1 1 calc R . .
C40 C -0.0426(2) 0.8527(2) 0.29691(18) 0.0453(5) Uani 1 1 d . . .
H40 H -0.1222 0.9021 0.3150 0.054 Uiso 1 1 calc R . .
C41 C 0.02174(17) 0.85756(16) 0.19733(15) 0.0307(4) Uani 1 1 d . . .
C42 C -0.02946(17) 0.94218(17) 0.11979(15) 0.0340(4) Uani 1 1 d . . .
H42 H -0.1109 0.9876 0.1365 0.041 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.03318(15) 0.02602(13) 0.02282(13) 0.00342(9) -0.01110(10) -0.01498(10)
N1 0.0363(8) 0.0321(8) 0.0259(7) 0.0020(6) -0.0124(6) -0.0173(7)
C1 0.0401(10) 0.0326(9) 0.0345(10) 0.0015(8) -0.0164(8) -0.0145(8)
N2 0.0379(8) 0.0302(8) 0.0284(7) 0.0041(6) -0.0146(6) -0.0185(7)
C2 0.0411(11) 0.0340(10) 0.0479(12) -0.0079(9) -0.0174(9) -0.0114(9)
N3 0.0286(7) 0.0250(7) 0.0248(7) 0.0001(5) -0.0092(6) -0.0101(6)
C3 0.0402(11) 0.0397(11) 0.0438(11) -0.0149(9) -0.0076(9) -0.0147(9)
N4 0.0338(8) 0.0265(7) 0.0248(7) 0.0025(6) -0.0114(6) -0.0141(6)
C4 0.0420(11) 0.0418(11) 0.0329(10) -0.0080(8) -0.0076(8) -0.0217(9)
N5 0.0367(8) 0.0258(7) 0.0259(7) 0.0053(6) -0.0115(6) -0.0149(6)
C5 0.0469(13) 0.0560(14) 0.0383(11) -0.0109(10) -0.0022(9) -0.0267(11)
N6 0.0401(9) 0.0322(8) 0.0235(7) 0.0069(6) -0.0127(6) -0.0211(7)
C6 0.0577(14) 0.0567(14) 0.0287(10) -0.0019(9) -0.0028(9) -0.0348(12)
N7 0.0511(12) 0.0497(11) 0.0418(10) 0.0005(9) -0.0171(9) -0.0108(9)
C7 0.0501(12) 0.0470(12) 0.0271(9) 0.0038(8) -0.0119(8) -0.0286(10)
N8 0.0303(8) 0.0377(9) 0.0343(8) -0.0060(7) -0.0106(7) -0.0046(7)
C8 0.0580(14) 0.0520(13) 0.0307(10) 0.0120(9) -0.0159(10) -0.0331(11)
C9 0.0545(13) 0.0417(11) 0.0363(10) 0.0136(9) -0.0230(10) -0.0248(10)
C10 0.0437(11) 0.0346(10) 0.0329(9) 0.0064(8) -0.0160(8) -0.0195(9)
C11 0.0397(10) 0.0340(9) 0.0263(8) 0.0008(7) -0.0106(7) -0.0209(8)
C12 0.0382(10) 0.0343(9) 0.0292(9) -0.0015(7) -0.0105(8) -0.0204(8)
C13 0.0337(9) 0.0276(9) 0.0281(8) -0.0005(7) -0.0108(7) -0.0107(7)
C14 0.0360(10) 0.0345(10) 0.0302(9) -0.0066(7) -0.0126(8) -0.0106(8)
C15 0.0333(10) 0.0312(9) 0.0368(10) -0.0082(8) -0.0112(8) -0.0124(8)
C16 0.0234(8) 0.0234(8) 0.0323(9) -0.0060(7) -0.0043(7) -0.0074(6)
C17 0.0326(10) 0.0263(9) 0.0397(10) -0.0033(7) -0.0075(8) -0.0135(7)
C18 0.0336(10) 0.0243(8) 0.0337(9) -0.0005(7) -0.0031(7) -0.0124(7)
C19 0.0285(9) 0.0239(8) 0.0278(8) -0.0004(7) -0.0042(7) -0.0091(7)
C20 0.0438(11) 0.0315(9) 0.0293(9) 0.0045(7) -0.0087(8) -0.0149(8)
C21 0.0547(13) 0.0391(10) 0.0276(9) 0.0059(8) -0.0169(9) -0.0209(10)
C22 0.0498(12) 0.0357(10) 0.0286(9) 0.0058(8) -0.0175(8) -0.0232(9)
C23 0.0268(8) 0.0234(8) 0.0258(8) -0.0013(6) -0.0060(7) -0.0096(7)
C24 0.0261(8) 0.0218(7) 0.0256(8) -0.0010(6) -0.0089(6) -0.0077(6)
C25 0.0378(10) 0.0288(9) 0.0350(10) 0.0060(7) -0.0148(8) -0.0138(8)
C26 0.0406(11) 0.0297(9) 0.0452(11) 0.0084(8) -0.0177(9) -0.0100(8)
C27 0.0456(12) 0.0301(10) 0.0428(11) 0.0061(8) -0.0171(10) -0.0020(9)
C28 0.0521(12) 0.0227(9) 0.0351(10) 0.0058(7) -0.0170(9) -0.0092(8)
C29 0.0745(16) 0.0263(10) 0.0370(11) -0.0005(8) -0.0211(11) -0.0071(10)
C30 0.0868(18) 0.0264(10) 0.0385(11) 0.0008(8) -0.0292(12) -0.0189(11)
C31 0.0641(14) 0.0310(9) 0.0270(9) 0.0077(7) -0.0205(9) -0.0242(9)
C32 0.0795(17) 0.0426(12) 0.0329(10) 0.0069(9) -0.0259(11) -0.0374(12)
C33 0.0573(14) 0.0503(13) 0.0363(11) 0.0067(9) -0.0211(10) -0.0340(11)
C34 0.0452(11) 0.0438(11) 0.0302(9) 0.0070(8) -0.0157(8) -0.0277(9)
C35 0.0454(11) 0.0271(8) 0.0243(8) 0.0057(7) -0.0142(8) -0.0180(8)
C36 0.0445(11) 0.0240(8) 0.0252(8) 0.0060(6) -0.0143(8) -0.0148(8)
C37 0.0623(18) 0.085(2) 0.0454(15) -0.0025(14) -0.0138(13) 0.0219(16)
C38 0.0479(14) 0.0657(16) 0.0334(11) -0.0057(11) -0.0084(10) 0.0111(12)
C39 0.0454(12) 0.0463(12) 0.0361(10) 0.0021(9) -0.0074(9) -0.0249(10)
C40 0.0346(11) 0.0455(12) 0.0456(12) -0.0033(10) -0.0017(9) -0.0064(9)
C41 0.0324(9) 0.0306(9) 0.0336(9) -0.0068(7) -0.0108(8) -0.0113(8)
C42 0.0263(9) 0.0359(10) 0.0366(10) -0.0077(8) -0.0080(8) -0.0034(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.9686(14) . ?
Fe1 N2 1.9769(15) . ?
Fe1 N6 1.9750(15) . ?
Fe1 N3 1.9825(15) . ?
Fe1 N5 1.9830(16) . ?
Fe1 N1 1.9880(17) . ?
N1 C12 1.362(2) . ?
N1 C1 1.344(2) . ?
C1 C2 1.390(3) . ?
C1 H1 0.9500 . ?
N2 C10 1.333(3) . ?
N2 C11 1.366(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
N3 C13 1.333(2) . ?
N3 C24 1.368(2) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
N4 C22 1.341(2) . ?
N4 C23 1.366(2) . ?
C4 C12 1.394(3) . ?
C4 C5 1.434(3) . ?
N5 C25 1.334(2) . ?
N5 C36 1.365(2) . ?
C5 C6 1.351(4) . ?
C5 H5 0.9500 . ?
N6 C34 1.343(2) . ?
N6 C35 1.366(3) . ?
C6 C7 1.428(3) . ?
C6 H6 0.9500 . ?
N7 C39 1.323(3) . ?
N7 C37 1.338(3) . ?
C7 C8 1.407(3) . ?
C7 C11 1.404(3) . ?
N8 C42 1.270(3) . ?
N8 N8 1.408(3) 2_575 ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.434(3) . ?
C13 C14 1.404(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(3) . ?
C15 H15 0.9500 . ?
C16 C24 1.401(2) . ?
C16 C17 1.437(3) . ?
C17 C18 1.362(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.403(2) . ?
C19 C20 1.412(3) . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.422(2) . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(3) . ?
C27 H27 0.9500 . ?
C28 C36 1.401(3) . ?
C28 C29 1.432(3) . ?
C29 C30 1.348(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.431(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.402(3) . ?
C31 C32 1.410(3) . ?
C32 C33 1.365(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.420(3) . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C41 1.366(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.464(3) . ?
C42 H42 0.9500 . ?

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
N4 Fe1 N2 174.71(6) . . ?
N4 Fe1 N6 93.33(6) . . ?
N2 Fe1 N6 90.89(6) . . ?
N4 Fe1 N3 82.57(6) . . ?
N2 Fe1 N3 93.58(6) . . ?
N6 Fe1 N3 172.50(6) . . ?
N4 Fe1 N5 90.56(6) . . ?
N2 Fe1 N5 93.15(6) . . ?
N6 Fe1 N5 82.63(7) . . ?
N3 Fe1 N5 91.11(6) . . ?
N4 Fe1 N1 93.96(6) . . ?
N2 Fe1 N1 82.50(7) . . ?
N6 Fe1 N1 94.69(7) . . ?
N3 Fe1 N1 91.86(6) . . ?
N5 Fe1 N1 174.87(6) . . ?
C12 N1 C1 116.67(17) . . ?
C12 N1 Fe1 113.00(13) . . ?
C1 N1 Fe1 130.33(14) . . ?
N1 C1 C2 122.92(19) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C10 N2 C11 117.17(16) . . ?
C10 N2 Fe1 129.90(14) . . ?
C11 N2 Fe1 112.90(12) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C13 N3 C24 117.26(15) . . ?
C13 N3 Fe1 129.76(12) . . ?
C24 N3 Fe1 112.74(11) . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C22 N4 C23 117.07(15) . . ?
C22 N4 Fe1 129.76(13) . . ?
C23 N4 Fe1 113.14(11) . . ?
C12 C4 C5 118.4(2) . . ?
C12 C4 C3 117.45(19) . . ?
C5 C4 C3 124.1(2) . . ?
C25 N5 C36 117.05(17) . . ?
C25 N5 Fe1 130.17(13) . . ?
C36 N5 Fe1 112.77(13) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C34 N6 C35 117.71(17) . . ?
C34 N6 Fe1 129.58(15) . . ?
C35 N6 Fe1 112.71(12) . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C39 N7 C37 115.5(2) . . ?
C8 C7 C11 116.9(2) . . ?
C8 C7 C6 125.08(19) . . ?
C11 C7 C6 118.0(2) . . ?
C42 N8 N8 112.1(2) . 2_575 ?
C9 C8 C7 119.28(19) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.4(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 123.97(18) . . ?
N2 C11 C12 115.87(16) . . ?
C7 C11 C12 120.15(19) . . ?
N1 C12 C4 124.19(18) . . ?
N1 C12 C11 115.38(18) . . ?
C4 C12 C11 120.41(18) . . ?
N3 C13 C14 122.54(17) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 120.25(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.82(17) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C24 C16 C15 117.23(16) . . ?
C24 C16 C17 118.40(16) . . ?
C15 C16 C17 124.36(16) . . ?
C18 C17 C16 120.95(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.21(17) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C18 118.62(16) . . ?
C23 C19 C20 117.34(16) . . ?
C18 C19 C20 124.05(16) . . ?
C21 C20 C19 118.77(17) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.26(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N4 C22 C21 122.61(17) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N4 C23 C19 123.95(16) . . ?
N4 C23 C24 115.78(15) . . ?
C19 C23 C24 120.28(15) . . ?
N3 C24 C16 123.88(16) . . ?
N3 C24 C23 115.58(15) . . ?
C16 C24 C23 120.53(15) . . ?
N5 C25 C26 122.98(19) . . ?
N5 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.2(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C36 C28 C27 117.34(19) . . ?
C36 C28 C29 117.8(2) . . ?
C27 C28 C29 124.9(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C35 C31 C32 117.0(2) . . ?
C35 C31 C30 118.2(2) . . ?
C32 C31 C30 124.75(19) . . ?
C33 C32 C31 119.28(19) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
N6 C34 C33 121.8(2) . . ?
N6 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N6 C35 C31 123.61(18) . . ?
N6 C35 C36 116.20(16) . . ?
C31 C35 C36 120.18(19) . . ?
N5 C36 C28 123.54(18) . . ?
N5 C36 C35 115.62(17) . . ?
C28 C36 C35 120.83(17) . . ?
N7 C37 C38 124.7(2) . . ?
N7 C37 H37 117.7 . . ?
C38 C37 H37 117.7 . . ?
C37 C38 C41 119.1(2) . . ?
C37 C38 H38 120.4 . . ?
C41 C38 H38 120.4 . . ?
N7 C39 C40 123.7(2) . . ?
N7 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C38 C41 C40 117.2(2) . . ?
C38 C41 C42 122.29(19) . . ?
C40 C41 C42 120.51(18) . . ?
N8 C42 C41 121.39(18) . . ?
N8 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?

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
N4 Fe1 N1 C12 171.45(12) . . . . ?
N2 Fe1 N1 C12 -4.59(12) . . . . ?
N6 Fe1 N1 C12 -94.87(12) . . . . ?
N3 Fe1 N1 C12 88.78(12) . . . . ?
N5 Fe1 N1 C12 -36.6(7) . . . . ?
N4 Fe1 N1 C1 -8.13(17) . . . . ?
N2 Fe1 N1 C1 175.83(17) . . . . ?
N6 Fe1 N1 C1 85.55(17) . . . . ?
N3 Fe1 N1 C1 -90.81(17) . . . . ?
N5 Fe1 N1 C1 143.8(6) . . . . ?
C12 N1 C1 C2 0.4(3) . . . . ?
Fe1 N1 C1 C2 179.99(14) . . . . ?
N4 Fe1 N2 C10 135.2(6) . . . . ?
N6 Fe1 N2 C10 -81.98(17) . . . . ?
N3 Fe1 N2 C10 92.00(17) . . . . ?
N5 Fe1 N2 C10 0.68(17) . . . . ?
N1 Fe1 N2 C10 -176.60(17) . . . . ?
N4 Fe1 N2 C11 -42.8(7) . . . . ?
N6 Fe1 N2 C11 100.06(13) . . . . ?
N3 Fe1 N2 C11 -85.96(12) . . . . ?
N5 Fe1 N2 C11 -177.27(12) . . . . ?
N1 Fe1 N2 C11 5.45(12) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
N4 Fe1 N3 C13 177.96(17) . . . . ?
N2 Fe1 N3 C13 -5.68(17) . . . . ?
N6 Fe1 N3 C13 120.8(4) . . . . ?
N5 Fe1 N3 C13 87.54(16) . . . . ?
N1 Fe1 N3 C13 -88.28(16) . . . . ?
N4 Fe1 N3 C24 3.80(12) . . . . ?
N2 Fe1 N3 C24 -179.85(12) . . . . ?
N6 Fe1 N3 C24 -53.3(5) . . . . ?
N5 Fe1 N3 C24 -86.62(12) . . . . ?
N1 Fe1 N3 C24 97.56(12) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
N2 Fe1 N4 C22 134.8(6) . . . . ?
N6 Fe1 N4 C22 -8.03(19) . . . . ?
N3 Fe1 N4 C22 178.28(19) . . . . ?
N5 Fe1 N4 C22 -90.68(18) . . . . ?
N1 Fe1 N4 C22 86.91(18) . . . . ?
N2 Fe1 N4 C23 -47.4(7) . . . . ?
N6 Fe1 N4 C23 169.85(13) . . . . ?
N3 Fe1 N4 C23 -3.85(12) . . . . ?
N5 Fe1 N4 C23 87.20(13) . . . . ?
N1 Fe1 N4 C23 -95.21(13) . . . . ?
C2 C3 C4 C12 0.5(3) . . . . ?
C2 C3 C4 C5 -179.47(19) . . . . ?
N4 Fe1 N5 C25 -84.98(16) . . . . ?
N2 Fe1 N5 C25 91.24(16) . . . . ?
N6 Fe1 N5 C25 -178.27(16) . . . . ?
N3 Fe1 N5 C25 -2.41(16) . . . . ?
N1 Fe1 N5 C25 123.0(7) . . . . ?
N4 Fe1 N5 C36 95.65(12) . . . . ?
N2 Fe1 N5 C36 -88.13(12) . . . . ?
N6 Fe1 N5 C36 2.36(11) . . . . ?
N3 Fe1 N5 C36 178.23(12) . . . . ?
N1 Fe1 N5 C36 -56.4(7) . . . . ?
C12 C4 C5 C6 1.5(3) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
N4 Fe1 N6 C34 87.57(16) . . . . ?
N2 Fe1 N6 C34 -89.23(16) . . . . ?
N3 Fe1 N6 C34 144.1(4) . . . . ?
N5 Fe1 N6 C34 177.71(16) . . . . ?
N1 Fe1 N6 C34 -6.68(16) . . . . ?
N4 Fe1 N6 C35 -92.08(12) . . . . ?
N2 Fe1 N6 C35 91.12(12) . . . . ?
N3 Fe1 N6 C35 -35.5(5) . . . . ?
N5 Fe1 N6 C35 -1.94(11) . . . . ?
N1 Fe1 N6 C35 173.66(12) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C5 C6 C7 C11 -1.9(3) . . . . ?
C11 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C8 C9 -176.6(2) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C11 N2 C10 C9 2.8(3) . . . . ?
Fe1 N2 C10 C9 -175.10(14) . . . . ?
C8 C9 C10 N2 -0.4(3) . . . . ?
C10 N2 C11 C7 -2.7(3) . . . . ?
Fe1 N2 C11 C7 175.59(15) . . . . ?
C10 N2 C11 C12 176.35(16) . . . . ?
Fe1 N2 C11 C12 -5.4(2) . . . . ?
C8 C7 C11 N2 0.1(3) . . . . ?
C6 C7 C11 N2 179.19(17) . . . . ?
C8 C7 C11 C12 -178.87(18) . . . . ?
C6 C7 C11 C12 0.2(3) . . . . ?
C1 N1 C12 C4 0.9(3) . . . . ?
Fe1 N1 C12 C4 -178.74(14) . . . . ?
C1 N1 C12 C11 -177.40(16) . . . . ?
Fe1 N1 C12 C11 2.96(19) . . . . ?
C5 C4 C12 N1 178.61(17) . . . . ?
C3 C4 C12 N1 -1.4(3) . . . . ?
C5 C4 C12 C11 -3.2(3) . . . . ?
C3 C4 C12 C11 176.84(17) . . . . ?
N2 C11 C12 N1 1.6(2) . . . . ?
C7 C11 C12 N1 -179.33(16) . . . . ?
N2 C11 C12 C4 -176.74(16) . . . . ?
C7 C11 C12 C4 2.3(3) . . . . ?
C24 N3 C13 C14 0.5(3) . . . . ?
Fe1 N3 C13 C14 -173.48(14) . . . . ?
N3 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C24 0.9(3) . . . . ?
C14 C15 C16 C17 179.70(18) . . . . ?
C24 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C18 -177.95(18) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C23 0.1(3) . . . . ?
C17 C18 C19 C20 179.85(19) . . . . ?
C23 C19 C20 C21 -1.1(3) . . . . ?
C18 C19 C20 C21 179.08(19) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C23 N4 C22 C21 -0.6(3) . . . . ?
Fe1 N4 C22 C21 177.21(16) . . . . ?
C20 C21 C22 N4 -0.6(3) . . . . ?
C22 N4 C23 C19 1.0(3) . . . . ?
Fe1 N4 C23 C19 -177.21(14) . . . . ?
C22 N4 C23 C24 -178.58(17) . . . . ?
Fe1 N4 C23 C24 3.3(2) . . . . ?
C18 C19 C23 N4 179.70(17) . . . . ?
C20 C19 C23 N4 -0.1(3) . . . . ?
C18 C19 C23 C24 -0.8(3) . . . . ?
C20 C19 C23 C24 179.42(17) . . . . ?
C13 N3 C24 C16 0.7(3) . . . . ?
Fe1 N3 C24 C16 175.68(14) . . . . ?
C13 N3 C24 C23 -178.08(15) . . . . ?
Fe1 N3 C24 C23 -3.12(19) . . . . ?
C15 C16 C24 N3 -1.4(3) . . . . ?
C17 C16 C24 N3 179.74(16) . . . . ?
C15 C16 C24 C23 177.32(16) . . . . ?
C17 C16 C24 C23 -1.5(3) . . . . ?
N4 C23 C24 N3 -0.1(2) . . . . ?
C19 C23 C24 N3 -179.62(16) . . . . ?
N4 C23 C24 C16 -178.91(16) . . . . ?
C19 C23 C24 C16 1.5(3) . . . . ?
C36 N5 C25 C26 0.9(3) . . . . ?
Fe1 N5 C25 C26 -178.48(14) . . . . ?
N5 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C26 C27 C28 C36 0.9(3) . . . . ?
C26 C27 C28 C29 -178.74(19) . . . . ?
C36 C28 C29 C30 -1.8(3) . . . . ?
C27 C28 C29 C30 177.9(2) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C29 C30 C31 C35 0.3(3) . . . . ?
C29 C30 C31 C32 -178.9(2) . . . . ?
C35 C31 C32 C33 1.1(3) . . . . ?
C30 C31 C32 C33 -179.67(19) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C35 N6 C34 C33 -0.1(3) . . . . ?
Fe1 N6 C34 C33 -179.72(14) . . . . ?
C32 C33 C34 N6 0.2(3) . . . . ?
C34 N6 C35 C31 0.5(2) . . . . ?
Fe1 N6 C35 C31 -179.78(13) . . . . ?
C34 N6 C35 C36 -178.48(15) . . . . ?
Fe1 N6 C35 C36 1.22(19) . . . . ?
C32 C31 C35 N6 -1.0(3) . . . . ?
C30 C31 C35 N6 179.69(17) . . . . ?
C32 C31 C35 C36 177.94(16) . . . . ?
C30 C31 C35 C36 -1.3(3) . . . . ?
C25 N5 C36 C28 -0.9(3) . . . . ?
Fe1 N5 C36 C28 178.53(14) . . . . ?
C25 N5 C36 C35 178.17(15) . . . . ?
Fe1 N5 C36 C35 -2.37(19) . . . . ?
C27 C28 C36 N5 0.1(3) . . . . ?
C29 C28 C36 N5 179.72(17) . . . . ?
C27 C28 C36 C35 -178.99(17) . . . . ?
C29 C28 C36 C35 0.7(3) . . . . ?
N6 C35 C36 N5 0.8(2) . . . . ?
C31 C35 C36 N5 -178.26(15) . . . . ?
N6 C35 C36 C28 179.90(16) . . . . ?
C31 C35 C36 C28 0.9(3) . . . . ?
C39 N7 C37 C38 -0.4(5) . . . . ?
N7 C37 C38 C41 -0.7(5) . . . . ?
C37 N7 C39 C40 1.6(4) . . . . ?
N7 C39 C40 C41 -1.7(4) . . . . ?
C37 C38 C41 C40 0.6(4) . . . . ?
C37 C38 C41 C42 178.1(3) . . . . ?
C39 C40 C41 C38 0.5(3) . . . . ?
C39 C40 C41 C42 -177.0(2) . . . . ?
N8 N8 C42 C41 -178.16(19) 2_575 . . . ?
C38 C41 C42 N8 -5.2(3) . . . . ?
C40 C41 C42 N8 172.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061

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 10.500 0.316 0.000 379.6 216.0
_platon_squeeze_details          
;
;

# Formatted by publCIF