#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300164.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_2300164
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                 91.566(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1545(3)
_cell_length_b                   19.0923(6)
_cell_length_c                   15.0033(5)
_cell_measurement_temperature    80(2)
_cell_volume                     2907.64(16)
_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      80(2)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.901
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.91475
_exptl_absorpt_correction_T_min  0.85865
_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    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.922
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                7773
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    aj5096.cif
_[local]_cod_data_source_block   1-Fe_80
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_original_cell_volume        2907.65(16)
_cod_database_code               2300164
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 0.690211(17) 0.070335(9) 0.738786(12) 0.00889(5) Uani d . 1
Cl Cl1 1.36072(3) 0.317743(16) 0.53965(2) 0.01442(7) Uani d . 1
Cl Cl2 1.22109(3) -0.148594(17) 0.70315(2) 0.01646(7) Uani d . 1
N N1 0.59931(11) 0.08996(6) 0.62485(7) 0.0119(2) Uani d . 1
N N2 0.82478(11) 0.14027(5) 0.68762(7) 0.0113(2) Uani d . 1
N N3 0.76396(11) 0.05570(6) 0.86826(7) 0.0112(2) Uani d . 1
N N4 0.61402(11) 0.15266(5) 0.79509(7) 0.0110(2) Uani d . 1
N N5 0.55423(10) 0.00608(6) 0.77560(7) 0.01085(19) Uani d . 1
N N6 0.75700(11) -0.02024(5) 0.67705(7) 0.01080(19) Uani d . 1
N N7 0.34716(12) 0.11171(6) 0.72605(8) 0.0149(2) Uani d . 1
O O1 1.33356(14) 0.30786(6) 0.63242(8) 0.0293(3) Uani d . 1
O O2 1.43983(11) 0.25958(5) 0.50878(8) 0.0229(2) Uani d . 1
O O3 1.23813(11) 0.31988(6) 0.48836(8) 0.0237(2) Uani d . 1
O O7 1.15883(17) -0.20914(6) 0.66589(8) 0.0427(4) Uani d . 1
O O5 1.3114(2) -0.12212(14) 0.64010(10) 0.0885(9) Uani d . 1
O O6 1.12703(18) -0.09646(9) 0.72134(12) 0.0588(5) Uani d . 1
O O4 1.43043(11) 0.38259(5) 0.52781(9) 0.0247(2) Uani d . 1
O O8 1.29242(15) -0.16424(8) 0.78461(8) 0.0424(4) Uani d . 1
C C1 0.56030(13) -0.05679(7) 0.74537(9) 0.0130(2) Uani d . 1
H H11 0.4983 -0.0915 0.7617 0.016 Uiso calc R 1
C C2 0.66589(13) -0.07258(6) 0.68528(9) 0.0119(2) Uani d . 1
C C3 0.67355(14) -0.13750(7) 0.64368(9) 0.0154(2) Uani d . 1
H H13 0.6059 -0.1713 0.6503 0.018 Uiso calc R 1
C C4 0.78173(15) -0.15198(7) 0.59231(10) 0.0169(3) Uani d . 1
H H14 0.7900 -0.1956 0.5626 0.020 Uiso calc R 1
C C5 0.87706(14) -0.10074(7) 0.58589(9) 0.0148(2) Uani d . 1
H H15 0.9534 -0.1099 0.5526 0.018 Uiso calc R 1
C C6 0.86338(13) -0.03514(7) 0.62776(9) 0.0128(2) Uani d . 1
C C7 0.65953(13) 0.13179(7) 0.57233(9) 0.0136(2) Uani d . 1
H H17 0.6243 0.1425 0.5146 0.016 Uiso calc R 1
C C8 0.78315(13) 0.16194(7) 0.60447(9) 0.0131(2) Uani d . 1
C C9 0.85223(14) 0.20825(7) 0.55183(10) 0.0169(3) Uani d . 1
H H19 0.8197 0.2207 0.4940 0.020 Uiso calc R 1
C C10 0.96994(15) 0.23601(7) 0.58552(10) 0.0194(3) Uani d . 1
H H110 1.0201 0.2677 0.5514 0.023 Uiso calc R 1
C C11 1.01183(14) 0.21611(7) 0.67022(10) 0.0180(3) Uani d . 1
H H111 1.0911 0.2351 0.6951 0.022 Uiso calc R 1
C C12 0.93884(13) 0.16806(7) 0.72018(9) 0.0137(2) Uani d . 1
C C13 0.64740(13) 0.16306(7) 0.87705(9) 0.0134(2) Uani d . 1
H H113 0.6225 0.2046 0.9072 0.016 Uiso calc R 1
C C14 0.72457(13) 0.10914(7) 0.92198(9) 0.0128(2) Uani d . 1
C C15 0.74646(13) 0.11163(7) 1.01357(9) 0.0154(2) Uani d . 1
H H115 0.7201 0.1512 1.0471 0.018 Uiso calc R 1
C C16 0.80780(14) 0.05494(8) 1.05493(9) 0.0162(3) Uani d . 1
H H116 0.8244 0.0545 1.1176 0.019 Uiso calc R 1
C C17 0.84424(13) -0.00103(7) 1.00225(9) 0.0155(2) Uani d . 1
H H117 0.8831 -0.0412 1.0296 0.019 Uiso calc R 1
C C18 0.82487(12) 0.00050(7) 0.90929(9) 0.0129(2) Uani d . 1
C C19 0.52123(13) 0.20338(6) 0.75491(9) 0.0129(2) Uani d . 1
H H119 0.5387 0.2086 0.6907 0.015 Uiso calc R 1
H H219 0.5337 0.2496 0.7838 0.015 Uiso calc R 1
C C20 0.37916(13) 0.17848(7) 0.76650(9) 0.0136(2) Uani d . 1
H H120 0.3624 0.1754 0.8311 0.016 Uiso calc R 1
H H220 0.3188 0.2143 0.7408 0.016 Uiso calc R 1
C C21 0.44603(13) 0.02260(7) 0.83490(9) 0.0129(2) Uani d . 1
H H121 0.4761 0.0578 0.8794 0.015 Uiso calc R 1
H H221 0.4204 -0.0202 0.8674 0.015 Uiso calc R 1
C C22 0.32538(13) 0.05135(7) 0.78174(10) 0.0145(2) Uani d . 1
H H122 0.2897 0.0132 0.7435 0.017 Uiso calc R 1
H H222 0.2567 0.0635 0.8247 0.017 Uiso calc R 1
C C23 0.47012(13) 0.06281(7) 0.59391(9) 0.0144(2) Uani d . 1
H H123 0.4624 0.0132 0.6124 0.017 Uiso calc R 1
H H223 0.4652 0.0643 0.5279 0.017 Uiso calc R 1
C C24 0.35324(13) 0.10451(7) 0.63083(9) 0.0153(2) Uani d . 1
H H124 0.3550 0.1521 0.6046 0.018 Uiso calc R 1
H H224 0.2708 0.0818 0.6092 0.018 Uiso calc R 1
C C30 0.87636(14) -0.05917(7) 0.85555(9) 0.0154(2) Uani d . 1
H H130 0.8023 -0.0855 0.8290 0.023 Uiso calc R 1
H H230 0.9292 -0.0902 0.8943 0.023 Uiso calc R 1
H H330 0.9313 -0.0409 0.8082 0.023 Uiso calc R 1
C C31 0.97310(14) 0.01704(7) 0.61955(10) 0.0171(3) Uani d . 1
H H131 0.9432 0.0561 0.5818 0.026 Uiso calc R 1
H H231 1.0489 -0.0057 0.5926 0.026 Uiso calc R 1
H H331 0.9988 0.0347 0.6788 0.026 Uiso calc R 1
C C32 0.99303(14) 0.14653(7) 0.81003(10) 0.0166(3) Uani d . 1
H H132 0.9410 0.1683 0.8566 0.025 Uiso calc R 1
H H232 1.0849 0.1618 0.8165 0.025 Uiso calc R 1
H H332 0.9886 0.0954 0.8156 0.025 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 0.00930(9) 0.00897(9) 0.00846(9) -0.00018(6) 0.00173(6) 0.00010(6)
Cl1 0.01709(15) 0.01223(13) 0.01417(14) -0.00057(10) 0.00453(11) 0.00128(10)
Cl2 0.01672(15) 0.01946(15) 0.01319(14) 0.00193(11) 0.00049(11) 0.00028(11)
N1 0.0130(5) 0.0116(5) 0.0111(5) 0.0005(4) 0.0012(4) -0.0006(4)
N2 0.0114(5) 0.0100(4) 0.0128(5) 0.0004(4) 0.0038(4) 0.0008(4)
N3 0.0096(5) 0.0136(5) 0.0106(5) -0.0018(4) 0.0008(4) -0.0005(4)
N4 0.0099(5) 0.0111(5) 0.0123(5) -0.0003(4) 0.0033(4) -0.0004(4)
N5 0.0100(5) 0.0126(5) 0.0100(5) 0.0002(4) 0.0009(4) 0.0019(4)
N6 0.0119(5) 0.0108(4) 0.0097(5) 0.0007(4) 0.0010(4) 0.0007(4)
N7 0.0172(6) 0.0137(5) 0.0139(5) -0.0010(4) 0.0013(4) 0.0015(4)
O1 0.0434(7) 0.0293(6) 0.0159(5) 0.0131(5) 0.0110(5) 0.0074(4)
O2 0.0237(6) 0.0174(5) 0.0283(6) 0.0038(4) 0.0114(4) -0.0012(4)
O3 0.0188(5) 0.0251(5) 0.0270(6) -0.0008(4) -0.0022(4) -0.0053(4)
O7 0.0888(12) 0.0182(6) 0.0214(6) -0.0189(7) 0.0037(7) -0.0054(5)
O5 0.0697(12) 0.182(2) 0.0147(7) -0.0845(14) 0.0120(7) -0.0108(10)
O6 0.0632(11) 0.0530(9) 0.0582(10) 0.0433(8) -0.0371(9) -0.0330(8)
O4 0.0237(6) 0.0158(5) 0.0347(6) -0.0062(4) 0.0027(5) 0.0027(4)
O8 0.0540(9) 0.0568(9) 0.0158(6) 0.0339(7) -0.0099(6) -0.0063(6)
C1 0.0115(6) 0.0137(5) 0.0137(6) -0.0017(4) 0.0004(4) 0.0014(4)
C2 0.0126(6) 0.0116(5) 0.0115(6) -0.0001(4) 0.0003(4) 0.0004(4)
C3 0.0170(6) 0.0124(5) 0.0168(6) -0.0012(5) 0.0004(5) -0.0020(5)
C4 0.0202(7) 0.0136(6) 0.0169(6) 0.0014(5) 0.0013(5) -0.0038(5)
C5 0.0175(6) 0.0144(6) 0.0128(6) 0.0025(5) 0.0035(5) -0.0015(5)
C6 0.0142(6) 0.0133(5) 0.0109(5) 0.0014(4) 0.0028(4) 0.0007(4)
C7 0.0159(6) 0.0148(5) 0.0103(5) 0.0013(5) 0.0022(4) 0.0012(4)
C8 0.0153(6) 0.0119(5) 0.0122(6) 0.0011(4) 0.0037(4) 0.0005(4)
C9 0.0211(7) 0.0147(6) 0.0153(6) 0.0006(5) 0.0066(5) 0.0035(5)
C10 0.0200(7) 0.0156(6) 0.0229(7) -0.0014(5) 0.0086(5) 0.0026(5)
C11 0.0143(6) 0.0159(6) 0.0240(7) -0.0025(5) 0.0048(5) 0.0013(5)
C12 0.0121(6) 0.0118(5) 0.0172(6) 0.0007(4) 0.0030(5) -0.0001(4)
C13 0.0125(6) 0.0138(5) 0.0141(6) -0.0007(4) 0.0025(4) -0.0023(4)
C14 0.0118(6) 0.0160(6) 0.0108(5) -0.0024(4) 0.0020(4) -0.0013(4)
C15 0.0126(6) 0.0218(6) 0.0118(6) -0.0024(5) 0.0019(4) -0.0030(5)
C16 0.0125(6) 0.0266(7) 0.0095(6) -0.0045(5) 0.0004(4) 0.0012(5)
C17 0.0118(6) 0.0208(6) 0.0140(6) -0.0028(5) 0.0002(4) 0.0039(5)
C18 0.0094(5) 0.0154(6) 0.0139(6) -0.0025(4) -0.0001(4) 0.0020(4)
C19 0.0124(6) 0.0105(5) 0.0159(6) 0.0011(4) 0.0020(4) 0.0008(4)
C20 0.0122(6) 0.0132(5) 0.0156(6) 0.0015(4) 0.0022(4) 0.0014(4)
C21 0.0117(6) 0.0138(5) 0.0134(6) 0.0007(4) 0.0044(4) 0.0015(4)
C22 0.0113(6) 0.0139(5) 0.0186(6) -0.0008(4) 0.0033(5) 0.0032(5)
C23 0.0148(6) 0.0168(6) 0.0114(6) -0.0015(5) -0.0023(4) -0.0010(4)
C24 0.0138(6) 0.0175(6) 0.0145(6) -0.0006(5) -0.0023(5) 0.0014(5)
C30 0.0153(6) 0.0146(6) 0.0162(6) 0.0015(5) -0.0008(5) 0.0017(5)
C31 0.0157(6) 0.0128(6) 0.0232(7) 0.0003(5) 0.0086(5) -0.0009(5)
C32 0.0125(6) 0.0176(6) 0.0197(7) -0.0021(5) -0.0008(5) 0.0016(5)
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 95.30(4)
N5 Fe1 N1 92.72(5)
N4 Fe1 N1 92.33(5)
N5 Fe1 N2 174.27(4)
N4 Fe1 N2 85.11(4)
N1 Fe1 N2 81.55(5)
N5 Fe1 N3 83.69(4)
N4 Fe1 N3 80.86(4)
N1 Fe1 N3 171.95(4)
N2 Fe1 N3 102.01(4)
N5 Fe1 N6 81.05(4)
N4 Fe1 N6 175.67(4)
N1 Fe1 N6 85.53(4)
N2 Fe1 N6 98.28(4)
N3 Fe1 N6 100.97(4)
O1 Cl1 O4 109.88(8)
O1 Cl1 O3 109.49(8)
O4 Cl1 O3 109.21(7)
O1 Cl1 O2 109.29(7)
O4 Cl1 O2 109.86(7)
O3 Cl1 O2 109.10(7)
O6 Cl2 O7 110.65(11)
O6 Cl2 O5 109.19(15)
O7 Cl2 O5 108.26(10)
O6 Cl2 O8 108.10(8)
O7 Cl2 O8 111.94(9)
O5 Cl2 O8 108.65(11)
C7 N1 C23 117.31(11)
C7 N1 Fe1 115.64(9)
C23 N1 Fe1 127.04(9)
C12 N2 C8 116.75(11)
C12 N2 Fe1 133.27(9)
C8 N2 Fe1 109.97(9)
C18 N3 C14 116.62(11)
C18 N3 Fe1 132.35(9)
C14 N3 Fe1 110.27(9)
C13 N4 C19 116.19(11)
C13 N4 Fe1 116.22(9)
C19 N4 Fe1 127.58(9)
C1 N5 C21 117.31(11)
C1 N5 Fe1 116.69(9)
C21 N5 Fe1 126.00(8)
C6 N6 C2 116.51(11)
C6 N6 Fe1 133.66(9)
C2 N6 Fe1 109.66(8)
C24 N7 C22 120.66(11)
C24 N7 C20 119.09(11)
C22 N7 C20 119.82(11)
N5 C1 C2 117.16(12)
N5 C1 H11 121.4
C2 C1 H11 121.4
N6 C2 C3 124.29(12)
N6 C2 C1 114.64(11)
C3 C2 C1 121.01(12)
C4 C3 C2 118.81(13)
C4 C3 H13 120.6
C2 C3 H13 120.6
C5 C4 C3 117.69(12)
C5 C4 H14 121.2
C3 C4 H14 121.2
C4 C5 C6 121.35(13)
C4 C5 H15 119.3
C6 C5 H15 119.3
N6 C6 C5 121.27(12)
N6 C6 C31 120.62(11)
C5 C6 C31 118.05(12)
N1 C7 C8 117.60(12)
N1 C7 H17 121.2
C8 C7 H17 121.2
N2 C8 C9 124.20(13)
N2 C8 C7 115.17(11)
C9 C8 C7 120.62(13)
C8 C9 C10 118.61(13)
C8 C9 H19 120.7
C10 C9 H19 120.7
C11 C10 C9 118.00(13)
C11 C10 H110 121.0
C9 C10 H110 121.0
C10 C11 C12 121.01(13)
C10 C11 H111 119.5
C12 C11 H111 119.5
N2 C12 C11 121.41(13)
N2 C12 C32 120.43(12)
C11 C12 C32 118.14(12)
N4 C13 C14 117.49(12)
N4 C13 H113 121.3
C14 C13 H113 121.3
N3 C14 C15 124.63(12)
N3 C14 C13 114.80(11)
C15 C14 C13 120.44(12)
C16 C15 C14 118.33(12)
C16 C15 H115 120.8
C14 C15 H115 120.8
C17 C16 C15 118.06(12)
C17 C16 H116 121.0
C15 C16 H116 121.0
C16 C17 C18 121.24(13)
C16 C17 H117 119.4
C18 C17 H117 119.4
N3 C18 C17 121.02(12)
N3 C18 C30 120.43(12)
C17 C18 C30 118.53(12)
N4 C19 C20 110.13(10)
N4 C19 H119 109.6
C20 C19 H119 109.6
N4 C19 H219 109.6
C20 C19 H219 109.6
H119 C19 H219 108.1
N7 C20 C19 115.30(11)
N7 C20 H120 108.4
C19 C20 H120 108.4
N7 C20 H220 108.4
C19 C20 H220 108.4
H120 C20 H220 107.5
N5 C21 C22 111.10(11)
N5 C21 H121 109.4
C22 C21 H121 109.4
N5 C21 H221 109.4
C22 C21 H221 109.4
H121 C21 H221 108.0
N7 C22 C21 116.78(11)
N7 C22 H122 108.1
C21 C22 H122 108.1
N7 C22 H222 108.1
C21 C22 H222 108.1
H122 C22 H222 107.3
N1 C23 C24 113.07(11)
N1 C23 H123 109.0
C24 C23 H123 109.0
N1 C23 H223 109.0
C24 C23 H223 109.0
H123 C23 H223 107.8
N7 C24 C23 117.37(11)
N7 C24 H124 108.0
C23 C24 H124 108.0
N7 C24 H224 108.0
C23 C24 H224 108.0
H124 C24 H224 107.2
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 1.9387(11)
Fe1 N4 1.9541(11)
Fe1 N1 1.9566(11)
Fe1 N2 2.0729(11)
Fe1 N3 2.0815(11)
Fe1 N6 2.0840(11)
Cl1 O1 1.4387(12)
Cl1 O4 1.4395(10)
Cl1 O3 1.4460(12)
Cl1 O2 1.4538(10)
Cl2 O6 1.4113(14)
Cl2 O7 1.4245(12)
Cl2 O5 1.4277(15)
Cl2 O8 1.4349(13)
N1 C7 1.2880(17)
N1 C23 1.4738(17)
N2 C12 1.3530(17)
N2 C8 1.3702(17)
N3 C18 1.3607(16)
N3 C14 1.3668(16)
N4 C13 1.2821(17)
N4 C19 1.4689(16)
N5 C1 1.2852(16)
N5 C21 1.4669(16)
N6 C6 1.3558(16)
N6 C2 1.3696(16)
N7 C24 1.4383(18)
N7 C22 1.4440(17)
N7 C20 1.4452(17)
C1 C2 1.4513(18)
C1 H11 0.9500
C2 C3 1.3909(18)
C3 C4 1.387(2)
C3 H13 0.9500
C4 C5 1.381(2)
C4 H14 0.9500
C5 C6 1.4098(18)
C5 H15 0.9500
C6 C31 1.5021(18)
C7 C8 1.4513(19)
C7 H17 0.9500
C8 C9 1.3885(18)
C9 C10 1.390(2)
C9 H19 0.9500
C10 C11 1.382(2)
C10 H110 0.9500
C11 C12 1.4082(19)
C11 H111 0.9500
C12 C32 1.4995(19)
C13 C14 1.4489(19)
C13 H113 0.9500
C14 C15 1.3868(18)
C15 C16 1.387(2)
C15 H115 0.9500
C16 C17 1.385(2)
C16 H116 0.9500
C17 C18 1.4034(18)
C17 H117 0.9500
C18 C30 1.4981(19)
C19 C20 1.5333(18)
C19 H119 0.9900
C19 H219 0.9900
C20 H120 0.9900
C20 H220 0.9900
C21 C22 1.5444(19)
C21 H121 0.9900
C21 H221 0.9900
C22 H122 0.9900
C22 H222 0.9900
C23 C24 1.5444(19)
C23 H123 0.9900
C23 H223 0.9900
C24 H124 0.9900
C24 H224 0.9900
C30 H130 0.9800
C30 H230 0.9800
C30 H330 0.9800
C31 H131 0.9800
C31 H231 0.9800
C31 H331 0.9800
C32 H132 0.9800
C32 H232 0.9800
C32 H332 0.9800