#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300170
loop_
_publ_author_name
'Seredyuk, Maksym'
'Gaspar, Ana B.'
'Kusz, Joachim'
'Bednarek, Gabriela'
'G\"utlich, Philipp'
_publ_section_title
;
 Variable-temperature X-ray crystal structure determinations of
 {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~
 compounds: correlation of the structural data with magnetic and
 M\"ossbauer spectroscopy data
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1135
_journal_page_last               1145
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C27 H33 Cl2 Fe N7 O8'
_chemical_formula_weight         710.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.432(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3663(4)
_cell_length_b                   19.2603(6)
_cell_length_c                   15.1373(5)
_cell_measurement_temperature    230(2)
_cell_volume                     3021.34(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  KM4_CCD_Sapphire3
_diffrn_measurement_method       \q-scan
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.92540
_exptl_absorpt_correction_T_min  0.89188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                6362
_reflns_number_total             10014
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    aj5096.cif
_[local]_cod_data_source_block   1-Fe_230
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_database_code               2300170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe1 0.69498(3) 0.071374(13) 0.740110(17) 0.02622(8) Uani d . 1
Cl Cl1 1.35954(6) 0.31774(3) 0.53925(4) 0.04402(14) Uani d . 1
Cl Cl2 1.22325(7) -0.14610(3) 0.69698(5) 0.05437(17) Uani d . 1
N N1 0.6118(2) 0.09533(10) 0.62168(13) 0.0430(4) Uani d . 1
N N2 0.83295(19) 0.14510(9) 0.69083(12) 0.0390(4) Uani d . 1
N N3 0.76378(16) 0.05498(9) 0.87417(11) 0.0329(4) Uani d . 1
N N4 0.61594(16) 0.15324(9) 0.80204(12) 0.0353(4) Uani d . 1
N N5 0.55747(17) 0.00281(10) 0.77127(12) 0.0386(4) Uani d . 1
N N6 0.76346(18) -0.02199(9) 0.67616(11) 0.0363(4) Uani d . 1
N N7 0.3740(3) 0.11039(11) 0.71979(15) 0.0600(6) Uani d . 1
O O1 1.3273(3) 0.30759(14) 0.62829(15) 0.0970(9) Uani d . 1
O O2 1.4383(2) 0.26197(10) 0.50892(15) 0.0728(6) Uani d . 1
O O3 1.2410(3) 0.31970(13) 0.48832(18) 0.0863(7) Uani d . 1
O O7 1.1660(3) -0.20551(12) 0.65812(17) 0.0984(9) Uani d . 1
O O5 1.2991(5) -0.1172(3) 0.6381(2) 0.197(3) Uani d . 1
O O6 1.1275(3) -0.10034(19) 0.7243(2) 0.1346(14) Uani d . 1
O O4 1.4222(2) 0.38255(11) 0.5289(2) 0.0865(7) Uani d . 1
O O8 1.2964(3) -0.16076(17) 0.77537(17) 0.1014(9) Uani d . 1
C C1 0.5676(2) -0.05784(12) 0.74110(17) 0.0445(5) Uani d . 1
H H11 0.5073 -0.0923 0.7553 0.053 Uiso calc R 1
C C2 0.6749(2) -0.07356(11) 0.68346(15) 0.0410(5) Uani d . 1
C C3 0.6852(3) -0.13743(13) 0.64240(19) 0.0539(6) Uani d . 1
H H13 0.6208 -0.1713 0.6488 0.065 Uiso calc R 1
C C4 0.7910(3) -0.15043(13) 0.59222(19) 0.0569(7) Uani d . 1
H H14 0.7997 -0.1930 0.5626 0.068 Uiso calc R 1
C C5 0.8821(3) -0.10080(13) 0.58630(16) 0.0512(6) Uani d . 1
H H15 0.9563 -0.1097 0.5537 0.061 Uiso calc R 1
C C6 0.8684(2) -0.03602(11) 0.62791(14) 0.0407(5) Uani d . 1
C C7 0.6735(3) 0.13791(13) 0.57422(15) 0.0478(6) Uani d . 1
H H17 0.6416 0.1503 0.5177 0.057 Uiso calc R 1
C C8 0.7939(3) 0.16710(12) 0.60861(15) 0.0440(5) Uani d . 1
C C9 0.8632(3) 0.21329(14) 0.55939(19) 0.0576(7) Uani d . 1
H H19 0.8339 0.2262 0.5025 0.069 Uiso calc R 1
C C10 0.9764(3) 0.24051(15) 0.5947(2) 0.0668(8) Uani d . 1
H H110 1.0258 0.2722 0.5625 0.080 Uiso calc R 1
C C11 1.0150(3) 0.21982(14) 0.6789(2) 0.0610(7) Uani d . 1
H H111 1.0910 0.2381 0.7048 0.073 Uiso calc R 1
C C12 0.9424(2) 0.17235(12) 0.72531(17) 0.0440(5) Uani d . 1
C C13 0.6461(2) 0.16056(12) 0.88344(15) 0.0405(5) Uani d . 1
H H113 0.6198 0.2001 0.9145 0.049 Uiso calc R 1
C C14 0.7213(2) 0.10712(12) 0.92732(14) 0.0380(5) Uani d . 1
C C15 0.7420(2) 0.10823(14) 1.01797(15) 0.0477(6) Uani d . 1
H H115 0.7133 0.1460 1.0516 0.057 Uiso calc R 1
C C16 0.8044(2) 0.05392(16) 1.05778(16) 0.0513(6) Uani d . 1
H H116 0.8205 0.0537 1.1192 0.062 Uiso calc R 1
C C17 0.8435(2) -0.00052(15) 1.00606(15) 0.0467(6) Uani d . 1
H H117 0.8831 -0.0394 1.0327 0.056 Uiso calc R 1
C C18 0.8249(2) 0.00126(12) 0.91451(14) 0.0377(4) Uani d . 1
C C19 0.5255(2) 0.20399(11) 0.76260(18) 0.0449(5) Uani d . 1
H H119 0.5486 0.2133 0.7014 0.054 Uiso calc R 1
H H219 0.5307 0.2477 0.7956 0.054 Uiso calc R 1
C C20 0.3890(2) 0.17556(12) 0.76489(18) 0.0462(5) Uani d . 1
H H120 0.3649 0.1696 0.8266 0.055 Uiso calc R 1
H H220 0.3298 0.2095 0.7377 0.055 Uiso calc R 1
C C21 0.4462(2) 0.01823(14) 0.82634(17) 0.0517(6) Uani d . 1
H H121 0.4721 0.0509 0.8732 0.062 Uiso calc R 1
H H221 0.4164 -0.0246 0.8543 0.062 Uiso calc R 1
C C22 0.3362(2) 0.04968(14) 0.7701(2) 0.0563(7) Uani d . 1
H H122 0.3030 0.0143 0.7290 0.068 Uiso calc R 1
H H222 0.2659 0.0627 0.8089 0.068 Uiso calc R 1
C C23 0.4863(3) 0.06961(14) 0.58731(19) 0.0573(7) Uani d . 1
H H123 0.4785 0.0201 0.6010 0.069 Uiso calc R 1
H H223 0.4827 0.0747 0.5229 0.069 Uiso calc R 1
C C24 0.3735(3) 0.10859(14) 0.62660(18) 0.0540(6) Uani d . 1
H H124 0.3740 0.1564 0.6045 0.065 Uiso calc R 1
H H224 0.2929 0.0869 0.6055 0.065 Uiso calc R 1
C C30 0.8766(2) -0.05660(12) 0.85977(16) 0.0436(5) Uani d . 1
H H130 0.8059 -0.0859 0.8392 0.065 Uiso calc R 1
H H230 0.9370 -0.0840 0.8952 0.065 Uiso calc R 1
H H330 0.9204 -0.0375 0.8094 0.065 Uiso calc R 1
C C31 0.9728(3) 0.01721(12) 0.62131(19) 0.0519(6) Uani d . 1
H H131 0.9411 0.0564 0.5869 0.078 Uiso calc R 1
H H231 1.0465 -0.0031 0.5926 0.078 Uiso calc R 1
H H331 0.9985 0.0328 0.6801 0.078 Uiso calc R 1
C C32 0.9908(2) 0.14948(14) 0.81429(18) 0.0509(6) Uani d . 1
H H132 0.9329 0.1660 0.8590 0.076 Uiso calc R 1
H H232 1.0764 0.1684 0.8256 0.076 Uiso calc R 1
H H332 0.9947 0.0992 0.8161 0.076 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.03025(15) 0.02314(13) 0.02533(13) -0.00086(10) 0.00197(10) 0.00038(9)
Cl1 0.0518(3) 0.0369(3) 0.0440(3) -0.0043(2) 0.0124(2) 0.0026(2)
Cl2 0.0562(4) 0.0461(3) 0.0606(4) 0.0038(3) -0.0042(3) -0.0068(3)
N1 0.0472(11) 0.0396(10) 0.0420(10) 0.0076(8) -0.0077(8) -0.0091(8)
N2 0.0435(10) 0.0324(9) 0.0414(10) 0.0088(7) 0.0052(8) -0.0025(7)
N3 0.0287(8) 0.0363(8) 0.0342(9) -0.0049(6) 0.0063(7) -0.0019(7)
N4 0.0301(9) 0.0294(8) 0.0467(10) -0.0003(6) 0.0071(7) -0.0013(7)
N5 0.0287(9) 0.0456(10) 0.0415(10) -0.0024(7) 0.0012(7) 0.0164(8)
N6 0.0419(10) 0.0326(8) 0.0342(9) -0.0067(7) -0.0044(7) 0.0079(7)
N7 0.0922(18) 0.0366(10) 0.0505(13) -0.0124(11) -0.0140(12) 0.0056(9)
O1 0.138(2) 0.0970(18) 0.0583(14) 0.0456(17) 0.0376(14) 0.0250(12)
O2 0.0812(15) 0.0495(11) 0.0896(16) 0.0076(10) 0.0411(12) 0.0010(10)
O3 0.0748(16) 0.0918(18) 0.0917(18) -0.0023(13) -0.0139(13) -0.0233(14)
O7 0.166(3) 0.0569(13) 0.0725(15) -0.0316(15) -0.0008(16) -0.0169(11)
O5 0.258(5) 0.288(6) 0.0450(15) -0.155(5) 0.033(2) -0.031(2)
O6 0.130(3) 0.134(3) 0.137(3) 0.077(2) -0.046(2) -0.060(2)
O4 0.0769(16) 0.0488(12) 0.135(2) -0.0155(11) 0.0175(15) 0.0052(13)
O8 0.105(2) 0.133(2) 0.0654(15) 0.0349(18) -0.0192(14) -0.0187(15)
C1 0.0350(11) 0.0437(12) 0.0542(14) -0.0098(9) -0.0064(10) 0.0167(10)
C2 0.0436(12) 0.0359(10) 0.0430(12) -0.0089(9) -0.0104(9) 0.0094(9)
C3 0.0630(17) 0.0362(12) 0.0617(16) -0.0128(11) -0.0122(13) -0.0002(11)
C4 0.0766(19) 0.0393(12) 0.0544(15) -0.0026(12) -0.0064(14) -0.0085(11)
C5 0.0675(17) 0.0453(13) 0.0408(13) 0.0020(12) 0.0025(11) -0.0006(10)
C6 0.0501(13) 0.0382(11) 0.0339(11) -0.0016(9) 0.0021(9) 0.0055(8)
C7 0.0602(16) 0.0496(13) 0.0334(11) 0.0157(11) -0.0021(10) -0.0036(10)
C8 0.0564(14) 0.0370(11) 0.0390(11) 0.0129(10) 0.0114(10) 0.0014(9)
C9 0.077(2) 0.0465(13) 0.0505(15) 0.0124(13) 0.0195(14) 0.0080(11)
C10 0.078(2) 0.0492(15) 0.075(2) 0.0044(14) 0.0338(17) 0.0109(14)
C11 0.0545(16) 0.0486(14) 0.081(2) -0.0025(12) 0.0173(14) -0.0018(14)
C12 0.0422(12) 0.0366(11) 0.0537(14) 0.0054(9) 0.0083(10) -0.0072(9)
C13 0.0370(11) 0.0391(11) 0.0461(12) -0.0029(9) 0.0119(9) -0.0126(9)
C14 0.0306(10) 0.0477(12) 0.0361(11) -0.0066(9) 0.0079(8) -0.0096(9)
C15 0.0356(12) 0.0700(17) 0.0379(12) -0.0110(11) 0.0094(9) -0.0137(11)
C16 0.0366(12) 0.0853(19) 0.0321(11) -0.0135(12) 0.0052(9) -0.0002(11)
C17 0.0333(12) 0.0672(16) 0.0396(12) -0.0078(11) 0.0005(9) 0.0088(11)
C18 0.0282(10) 0.0463(12) 0.0385(11) -0.0070(8) 0.0008(8) 0.0044(9)
C19 0.0405(12) 0.0276(10) 0.0667(15) 0.0030(9) 0.0035(11) 0.0008(10)
C20 0.0385(12) 0.0420(12) 0.0585(15) 0.0051(9) 0.0074(10) 0.0006(10)
C21 0.0348(12) 0.0609(15) 0.0602(15) 0.0045(11) 0.0163(11) 0.0255(12)
C22 0.0350(12) 0.0422(12) 0.091(2) -0.0053(10) -0.0036(13) 0.0197(13)
C23 0.0568(16) 0.0590(16) 0.0548(15) 0.0061(12) -0.0224(12) -0.0194(12)
C24 0.0514(15) 0.0550(15) 0.0548(15) 0.0090(12) -0.0175(12) 0.0029(12)
C30 0.0433(12) 0.0408(11) 0.0465(13) 0.0041(9) -0.0064(10) 0.0059(9)
C31 0.0513(15) 0.0373(11) 0.0682(17) -0.0004(10) 0.0256(12) 0.0008(11)
C32 0.0406(13) 0.0533(14) 0.0585(15) -0.0069(11) -0.0041(11) 0.0001(12)
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N5 Fe1 N4 96.08(8)
N5 Fe1 N1 93.93(8)
N4 Fe1 N1 93.69(8)
N5 Fe1 N3 84.42(7)
N4 Fe1 N3 78.82(7)
N1 Fe1 N3 172.08(7)
N5 Fe1 N2 173.17(7)
N4 Fe1 N2 85.81(7)
N1 Fe1 N2 79.37(8)
N3 Fe1 N2 102.40(7)
N5 Fe1 N6 78.57(7)
N4 Fe1 N6 174.60(7)
N1 Fe1 N6 86.02(7)
N3 Fe1 N6 101.20(6)
N2 Fe1 N6 99.42(7)
O1 Cl1 O4 110.35(18)
O1 Cl1 O2 110.68(13)
O4 Cl1 O2 111.02(14)
O1 Cl1 O3 107.27(18)
O4 Cl1 O3 107.83(16)
O2 Cl1 O3 109.58(15)
O5 Cl2 O6 111.8(3)
O5 Cl2 O7 108.1(2)
O6 Cl2 O7 109.9(2)
O5 Cl2 O8 109.4(3)
O6 Cl2 O8 104.25(18)
O7 Cl2 O8 113.41(19)
C7 N1 C23 118.0(2)
C7 N1 Fe1 115.94(17)
C23 N1 Fe1 126.08(18)
C12 N2 C8 117.4(2)
C12 N2 Fe1 133.01(16)
C8 N2 Fe1 109.55(16)
C18 N3 C14 116.82(19)
C18 N3 Fe1 132.65(14)
C14 N3 Fe1 110.01(14)
C13 N4 C19 117.30(19)
C13 N4 Fe1 116.34(15)
C19 N4 Fe1 126.35(16)
C1 N5 C21 117.8(2)
C1 N5 Fe1 117.31(16)
C21 N5 Fe1 124.89(17)
C6 N6 C2 116.9(2)
C6 N6 Fe1 133.08(15)
C2 N6 Fe1 109.88(15)
C24 N7 C20 119.6(2)
C24 N7 C22 120.6(2)
C20 N7 C22 118.8(2)
N5 C1 C2 118.7(2)
N5 C1 H11 120.7
C2 C1 H11 120.7
N6 C2 C3 123.6(2)
N6 C2 C1 115.0(2)
C3 C2 C1 121.4(2)
C4 C3 C2 118.8(2)
C4 C3 H13 120.6
C2 C3 H13 120.6
C5 C4 C3 118.6(2)
C5 C4 H14 120.7
C3 C4 H14 120.7
C4 C5 C6 121.4(3)
C4 C5 H15 119.3
C6 C5 H15 119.3
N6 C6 C5 120.7(2)
N6 C6 C31 119.5(2)
C5 C6 C31 119.8(2)
N1 C7 C8 119.1(2)
N1 C7 H17 120.4
C8 C7 H17 120.4
N2 C8 C9 123.2(3)
N2 C8 C7 116.0(2)
C9 C8 C7 120.8(2)
C8 C9 C10 119.1(3)
C8 C9 H19 120.4
C10 C9 H19 120.4
C9 C10 C11 118.0(3)
C9 C10 H110 121.0
C11 C10 H110 121.0
C10 C11 C12 120.5(3)
C10 C11 H111 119.7
C12 C11 H111 119.7
N2 C12 C11 121.7(3)
N2 C12 C32 119.8(2)
C11 C12 C32 118.5(2)
N4 C13 C14 118.95(19)
N4 C13 H113 120.5
C14 C13 H113 120.5
N3 C14 C15 123.4(2)
N3 C14 C13 115.57(19)
C15 C14 C13 120.9(2)
C16 C15 C14 119.1(2)
C16 C15 H115 120.4
C14 C15 H115 120.4
C15 C16 C17 118.5(2)
C15 C16 H116 120.8
C17 C16 H116 120.8
C16 C17 C18 120.8(2)
C16 C17 H117 119.6
C18 C17 H117 119.6
N3 C18 C17 121.3(2)
N3 C18 C30 119.38(19)
C17 C18 C30 119.3(2)
N4 C19 C20 109.64(18)
N4 C19 H119 109.7
C20 C19 H119 109.7
N4 C19 H219 109.7
C20 C19 H219 109.7
H119 C19 H219 108.2
N7 C20 C19 113.2(2)
N7 C20 H120 108.9
C19 C20 H120 108.9
N7 C20 H220 108.9
C19 C20 H220 108.9
H120 C20 H220 107.7
N5 C21 C22 110.4(2)
N5 C21 H121 109.6
C22 C21 H121 109.6
N5 C21 H221 109.6
C22 C21 H221 109.6
H121 C21 H221 108.1
N7 C22 C21 113.8(2)
N7 C22 H122 108.8
C21 C22 H122 108.8
N7 C22 H222 108.8
C21 C22 H222 108.8
H122 C22 H222 107.7
N1 C23 C24 112.1(2)
N1 C23 H123 109.2
C24 C23 H123 109.2
N1 C23 H223 109.2
C24 C23 H223 109.2
H123 C23 H223 107.9
N7 C24 C23 114.7(2)
N7 C24 H124 108.6
C23 C24 H124 108.6
N7 C24 H224 108.6
C23 C24 H224 108.6
H124 C24 H224 107.6
C18 C30 H130 109.5
C18 C30 H230 109.5
H130 C30 H230 109.5
C18 C30 H330 109.5
H130 C30 H330 109.5
H230 C30 H330 109.5
C6 C31 H131 109.5
C6 C31 H231 109.5
H131 C31 H231 109.5
C6 C31 H331 109.5
H131 C31 H331 109.5
H231 C31 H331 109.5
C12 C32 H132 109.5
C12 C32 H232 109.5
H132 C32 H232 109.5
C12 C32 H332 109.5
H132 C32 H332 109.5
H232 C32 H332 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 N5 2.0080(18)
Fe1 N4 2.0186(17)
Fe1 N1 2.0233(19)
Fe1 N3 2.1574(18)
Fe1 N2 2.161(2)
Fe1 N6 2.1700(19)
Cl1 O1 1.410(2)
Cl1 O4 1.418(2)
Cl1 O2 1.432(2)
Cl1 O3 1.435(3)
Cl2 O5 1.325(3)
Cl2 O6 1.397(3)
Cl2 O7 1.411(2)
Cl2 O8 1.420(3)
N1 C7 1.273(3)
N1 C23 1.474(3)
N2 C12 1.344(3)
N2 C8 1.366(3)
N3 C18 1.351(3)
N3 C14 1.367(3)
N4 C13 1.272(3)
N4 C19 1.471(3)
N5 C1 1.260(3)
N5 C21 1.470(3)
N6 C6 1.352(3)
N6 C2 1.359(3)
N7 C24 1.411(3)
N7 C20 1.435(3)
N7 C22 1.454(3)
C1 C2 1.462(4)
C1 H11 0.9400
C2 C3 1.384(3)
C3 C4 1.373(4)
C3 H13 0.9400
C4 C5 1.348(4)
C4 H14 0.9400
C5 C6 1.406(3)
C5 H15 0.9400
C6 C31 1.496(3)
C7 C8 1.454(4)
C7 H17 0.9400
C8 C9 1.375(4)
C9 C10 1.380(5)
C9 H19 0.9400
C10 C11 1.385(5)
C10 H110 0.9400
C11 C12 1.386(4)
C11 H111 0.9400
C12 C32 1.492(4)
C13 C14 1.443(3)
C13 H113 0.9400
C14 C15 1.384(3)
C15 C16 1.363(4)
C15 H115 0.9400
C16 C17 1.376(4)
C16 H116 0.9400
C17 C18 1.395(3)
C17 H117 0.9400
C18 C30 1.496(3)
C19 C20 1.518(3)
C19 H119 0.9800
C19 H219 0.9800
C20 H120 0.9800
C20 H220 0.9800
C21 C22 1.530(3)
C21 H121 0.9800
C21 H221 0.9800
C22 H122 0.9800
C22 H222 0.9800
C23 C24 1.523(4)
C23 H123 0.9800
C23 H223 0.9800
C24 H124 0.9800
C24 H224 0.9800
C30 H130 0.9700
C30 H230 0.9700
C30 H330 0.9700
C31 H131 0.9700
C31 H231 0.9700
C31 H331 0.9700
C32 H132 0.9700
C32 H232 0.9700
C32 H332 0.9700