#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307581
loop_
_publ_author_name
'Wen Zhang'
'Fei Zhao'
'Tao Liu'
'Mei Yuan'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Spin Crossover in a Series of Iron(II) Complexes of
2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side
Chain, Solvent, and Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2541
_journal_page_last               2555
_journal_paper_doi               10.1021/ic062062h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C58 H80 Cl2 Fe N12 O8'
_chemical_formula_weight         1200.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.5000(10)
_cell_angle_beta                 94.077(2)
_cell_angle_gamma                106.0700(10)
_cell_formula_units_Z            4
_cell_length_a                   12.5561(4)
_cell_length_b                   19.7989(9)
_cell_length_c                   27.6441(14)
_cell_measurement_reflns_used    120533
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     6284.9(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1409
_diffrn_reflns_av_sigmaI/netI    0.3438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         18513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.2825
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                5681
_reflns_number_total             18513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_16.cif
_cod_data_source_block           16a-205K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.16102(8) 0.64020(4) 0.61665(3) 0.0503(3) Uani 1 1 d . . .
Fe2 Fe 0.67872(8) -0.14416(4) 0.39571(3) 0.0456(3) Uani 1 1 d . . .
Cl1 Cl 0.5649(2) 0.37360(12) 0.55297(10) 0.0779(7) Uani 1 1 d . . .
Cl2 Cl 0.1854(2) 0.60164(13) 0.72101(9) 0.0777(7) Uani 1 1 d . . .
Cl3 Cl 0.0983(2) 0.86350(12) 0.56366(10) 0.0797(7) Uani 1 1 d . . .
Cl4 Cl 0.3063(2) 0.86795(12) 0.28858(9) 0.0696(6) Uani 1 1 d . . .
O1 O 0.5025(5) 0.4124(4) 0.5366(3) 0.202(4) Uani 1 1 d . . .
O2 O 0.6811(4) 0.4096(3) 0.5602(2) 0.110(2) Uani 1 1 d . . .
O3 O 0.5312(4) 0.3557(2) 0.59691(19) 0.1003(18) Uani 1 1 d . . .
O4 O 0.5422(5) 0.3051(4) 0.5141(2) 0.142(2) Uani 1 1 d . . .
O5 O 0.0915(5) 0.6204(3) 0.73864(19) 0.118(2) Uani 1 1 d . . .
O6 O 0.1889(4) 0.6097(2) 0.67122(19) 0.0914(17) Uani 1 1 d . . .
O7 O 0.2875(5) 0.6476(3) 0.7524(2) 0.123(2) Uani 1 1 d . . .
O8 O 0.1713(5) 0.5266(4) 0.7156(3) 0.166(3) Uani 1 1 d . . .
O9 O 0.0860(4) 0.8429(3) 0.6091(2) 0.115(2) Uani 1 1 d . . .
O10 O 0.2087(4) 0.9115(2) 0.56818(17) 0.0862(16) Uani 1 1 d . . .
O11 O 0.0171(5) 0.8980(3) 0.5548(3) 0.153(3) Uani 1 1 d . . .
O12 O 0.0799(5) 0.7977(3) 0.5234(2) 0.144(3) Uani 1 1 d . . .
O13 O 0.3014(4) 0.8515(3) 0.3359(2) 0.1029(18) Uani 1 1 d . . .
O14 O 0.2077(5) 0.8252(3) 0.2543(2) 0.116(2) Uani 1 1 d . . .
O15 O 0.3156(5) 0.9445(3) 0.3004(2) 0.116(2) Uani 1 1 d . . .
O16 O 0.4034(5) 0.8557(3) 0.26920(18) 0.1029(19) Uani 1 1 d . . .
N1 N -0.2146(6) 0.5728(3) 0.5371(2) 0.0455(16) Uani 1 1 d . . .
N2 N -0.0121(5) 0.6512(3) 0.5852(3) 0.0417(15) Uani 1 1 d . . .
N3 N -0.0243(5) 0.7196(3) 0.6779(3) 0.0532(16) Uani 1 1 d . . .
N4 N -0.0096(7) 0.7628(4) 0.7259(3) 0.0670(18) Uani 1 1 d . . .
N5 N 0.1006(7) 0.7964(3) 0.7374(3) 0.068(2) Uani 1 1 d . . .
N6 N 0.1579(6) 0.7805(3) 0.7000(3) 0.0674(19) Uani 1 1 d . . .
N7 N -0.2346(5) 0.7246(3) 0.6070(2) 0.0519(17) Uani 1 1 d . . .
N8 N -0.3109(4) 0.6201(3) 0.64728(18) 0.0437(15) Uani 1 1 d . . .
N9 N -0.1668(6) 0.5487(3) 0.64932(19) 0.0472(16) Uani 1 1 d . . .
N10 N -0.1028(5) 0.5081(3) 0.6576(2) 0.0548(17) Uani 1 1 d . . .
N11 N -0.1566(6) 0.4684(3) 0.6848(2) 0.0529(17) Uani 1 1 d . . .
N12 N -0.2524(5) 0.4811(3) 0.6958(2) 0.0509(16) Uani 1 1 d . . .
N13 N 0.7362(5) -0.0677(3) 0.46376(19) 0.0420(15) Uani 1 1 d . . .
N14 N 0.5422(4) -0.1572(3) 0.4244(2) 0.0359(14) Uani 1 1 d . . .
N15 N 0.5704(5) -0.2262(3) 0.3408(2) 0.0441(15) Uani 1 1 d . . .
N16 N 0.5726(5) -0.2699(3) 0.2954(2) 0.0542(17) Uani 1 1 d . . .
N17 N 0.4663(6) -0.3136(3) 0.2804(2) 0.0511(16) Uani 1 1 d . . .
N18 N 0.3958(5) -0.3008(3) 0.3127(3) 0.0496(16) Uani 1 1 d . . .
N19 N 0.7441(5) -0.2128(2) 0.4199(2) 0.0476(16) Uani 1 1 d . . .
N20 N 0.8115(4) -0.1304(3) 0.36497(19) 0.0402(15) Uani 1 1 d . . .
N21 N 0.6653(6) -0.0706(3) 0.36124(19) 0.0456(16) Uani 1 1 d . . .
N22 N 0.5938(5) -0.0346(3) 0.3552(2) 0.0503(16) Uani 1 1 d . . .
N23 N 0.6368(6) 0.0042(3) 0.3254(2) 0.0530(17) Uani 1 1 d . . .
N24 N 0.7339(6) -0.0037(3) 0.31150(19) 0.0491(16) Uani 1 1 d . . .
C1 C -0.3164(7) 0.5344(4) 0.5124(3) 0.049(2) Uani 1 1 d . . .
H1 H -0.3771 0.5363 0.5295 0.059 Uiso 1 1 calc R . .
C2 C -0.3372(7) 0.4911(4) 0.4616(3) 0.060(2) Uani 1 1 d . . .
H2 H -0.4103 0.4638 0.4460 0.072 Uiso 1 1 calc R . .
C3 C -0.2511(8) 0.4888(3) 0.4350(3) 0.059(2) Uani 1 1 d . . .
H3 H -0.2644 0.4611 0.4010 0.070 Uiso 1 1 calc R . .
C4 C -0.1414(7) 0.5289(3) 0.4596(3) 0.0404(19) Uani 1 1 d . . .
C5 C -0.0440(7) 0.5317(3) 0.4349(3) 0.050(2) Uani 1 1 d . . .
H5 H -0.0521 0.5040 0.4011 0.060 Uiso 1 1 calc R . .
C6 C 0.0592(6) 0.5740(4) 0.4602(3) 0.052(2) Uani 1 1 d . . .
H6 H 0.1211 0.5755 0.4435 0.062 Uiso 1 1 calc R . .
C7 C 0.0742(7) 0.6163(4) 0.5119(3) 0.0444(19) Uani 1 1 d . . .
C8 C 0.1809(6) 0.6619(4) 0.5412(3) 0.057(2) Uani 1 1 d . . .
H8 H 0.2459 0.6655 0.5266 0.068 Uiso 1 1 calc R . .
C9 C 0.1860(7) 0.7000(4) 0.5907(3) 0.058(2) Uani 1 1 d . . .
H9 H 0.2547 0.7299 0.6102 0.069 Uiso 1 1 calc R . .
C10 C 0.0884(8) 0.6941(4) 0.6119(3) 0.048(2) Uani 1 1 d . . .
C11 C -0.0191(7) 0.6138(3) 0.5363(3) 0.0397(19) Uani 1 1 d . . .
C12 C -0.1285(7) 0.5703(3) 0.5103(3) 0.0370(18) Uani 1 1 d . . .
C13 C 0.0778(8) 0.7316(4) 0.6638(3) 0.049(2) Uani 1 1 d . . .
C14 C 0.1491(7) 0.8497(4) 0.7890(3) 0.089(3) Uani 1 1 d . . .
H14A H 0.0893 0.8626 0.8059 0.107 Uiso 1 1 calc R . .
H14B H 0.2001 0.8944 0.7855 0.107 Uiso 1 1 calc R . .
C15 C 0.2111(7) 0.8177(4) 0.8207(3) 0.092(3) Uani 1 1 d . . .
H15A H 0.2581 0.7948 0.8000 0.111 Uiso 1 1 calc R . .
H15B H 0.2604 0.8579 0.8485 0.111 Uiso 1 1 calc R . .
C16 C 0.1419(7) 0.7624(4) 0.8426(3) 0.084(3) Uani 1 1 d . . .
H16A H 0.0948 0.7206 0.8151 0.101 Uiso 1 1 calc R . .
H16B H 0.0930 0.7842 0.8628 0.101 Uiso 1 1 calc R . .
C17 C 0.2114(7) 0.7355(4) 0.8755(3) 0.091(3) Uani 1 1 d . . .
H17A H 0.2594 0.7134 0.8549 0.110 Uiso 1 1 calc R . .
H17B H 0.2598 0.7779 0.9022 0.110 Uiso 1 1 calc R . .
C18 C 0.1478(7) 0.6808(4) 0.8998(3) 0.094(3) Uani 1 1 d . . .
H18A H 0.1010 0.6377 0.8731 0.113 Uiso 1 1 calc R . .
H18B H 0.0983 0.7023 0.9198 0.113 Uiso 1 1 calc R . .
C19 C 0.2190(7) 0.6562(5) 0.9336(3) 0.099(3) Uani 1 1 d . . .
H19A H 0.2658 0.6327 0.9131 0.119 Uiso 1 1 calc R . .
H19B H 0.2686 0.6996 0.9591 0.119 Uiso 1 1 calc R . .
C20 C 0.1578(7) 0.6048(5) 0.9600(3) 0.101(3) Uani 1 1 d . . .
H20A H 0.1082 0.5615 0.9345 0.121 Uiso 1 1 calc R . .
H20B H 0.1109 0.6284 0.9804 0.121 Uiso 1 1 calc R . .
C21 C 0.2277(7) 0.5796(5) 0.9940(3) 0.099(3) Uani 1 1 d . . .
H21A H 0.2712 0.5536 0.9731 0.119 Uiso 1 1 calc R . .
H21B H 0.2806 0.6232 1.0181 0.119 Uiso 1 1 calc R . .
C22 C 0.1687(7) 0.5314(4) 1.0234(3) 0.095(3) Uani 1 1 d . . .
H22A H 0.1307 0.5590 1.0467 0.115 Uiso 1 1 calc R . .
H22B H 0.1114 0.4898 0.9998 0.115 Uiso 1 1 calc R . .
C23 C 0.2388(7) 0.5021(4) 1.0533(3) 0.093(3) Uani 1 1 d . . .
H23A H 0.2710 0.4705 1.0297 0.112 Uiso 1 1 calc R . .
H23B H 0.3004 0.5433 1.0747 0.112 Uiso 1 1 calc R . .
C24 C 0.1809(7) 0.4600(4) 1.0861(3) 0.094(3) Uani 1 1 d . . .
H24A H 0.1165 0.4206 1.0651 0.113 Uiso 1 1 calc R . .
H24B H 0.1525 0.4925 1.1110 0.113 Uiso 1 1 calc R . .
C25 C 0.2490(7) 0.4271(4) 1.1137(3) 0.092(3) Uani 1 1 d . . .
H25A H 0.2753 0.3934 1.0887 0.110 Uiso 1 1 calc R . .
H25B H 0.3147 0.4664 1.1338 0.110 Uiso 1 1 calc R . .
C26 C 0.1937(7) 0.3871(4) 1.1476(3) 0.092(3) Uani 1 1 d . . .
H26A H 0.1244 0.3508 1.1284 0.111 Uiso 1 1 calc R . .
H26B H 0.1736 0.4219 1.1746 0.111 Uiso 1 1 calc R . .
C27 C 0.2586(7) 0.3490(4) 1.1715(3) 0.100(3) Uani 1 1 d . . .
H27A H 0.3263 0.3855 1.1922 0.120 Uiso 1 1 calc R . .
H27B H 0.2815 0.3155 1.1447 0.120 Uiso 1 1 calc R . .
C28 C 0.1981(7) 0.3061(4) 1.2041(3) 0.099(3) Uani 1 1 d . . .
H28A H 0.1267 0.2729 1.1846 0.119 Uiso 1 1 calc R . .
H28B H 0.1824 0.3402 1.2330 0.119 Uiso 1 1 calc R . .
C29 C 0.2629(7) 0.2619(4) 1.2231(3) 0.102(3) Uani 1 1 d . . .
H29A H 0.2197 0.2359 1.2436 0.153 Uiso 1 1 calc R . .
H29B H 0.3329 0.2944 1.2432 0.153 Uiso 1 1 calc R . .
H29C H 0.2772 0.2271 1.1947 0.153 Uiso 1 1 calc R . .
C30 C -0.1921(6) 0.7803(4) 0.5887(3) 0.072(2) Uani 1 1 d . . .
H30 H -0.1220 0.7856 0.5785 0.086 Uiso 1 1 calc R . .
C31 C -0.2475(8) 0.8314(4) 0.5842(3) 0.087(3) Uani 1 1 d . . .
H31 H -0.2149 0.8695 0.5710 0.105 Uiso 1 1 calc R . .
C32 C -0.3492(8) 0.8243(4) 0.5992(3) 0.086(3) Uani 1 1 d . . .
H32 H -0.3867 0.8578 0.5964 0.104 Uiso 1 1 calc R . .
C33 C -0.3990(7) 0.7663(4) 0.6191(3) 0.056(2) Uani 1 1 d . . .
C34 C -0.5052(7) 0.7529(4) 0.6367(3) 0.074(2) Uani 1 1 d . . .
H34 H -0.5484 0.7834 0.6338 0.089 Uiso 1 1 calc R . .
C35 C -0.5457(6) 0.6984(4) 0.6573(3) 0.069(2) Uani 1 1 d . . .
H35 H -0.6149 0.6917 0.6684 0.082 Uiso 1 1 calc R . .
C36 C -0.4806(7) 0.6507(4) 0.6617(3) 0.050(2) Uani 1 1 d . . .
C37 C -0.5133(6) 0.5933(4) 0.6835(3) 0.063(2) Uani 1 1 d . . .
H37 H -0.5817 0.5835 0.6954 0.075 Uiso 1 1 calc R . .
C38 C -0.4445(7) 0.5519(4) 0.6871(3) 0.061(2) Uani 1 1 d . . .
H38 H -0.4662 0.5136 0.7013 0.073 Uiso 1 1 calc R . .
C39 C -0.3422(6) 0.5664(4) 0.6697(3) 0.0459(19) Uani 1 1 d . . .
C40 C -0.3791(7) 0.6606(4) 0.6433(2) 0.0425(19) Uani 1 1 d . . .
C41 C -0.3363(7) 0.7191(4) 0.6218(2) 0.047(2) Uani 1 1 d . . .
C42 C -0.2572(7) 0.5301(4) 0.6722(2) 0.046(2) Uani 1 1 d . . .
C43 C -0.1101(6) 0.4169(3) 0.7014(3) 0.060(2) Uani 1 1 d . . .
H43A H -0.0451 0.4136 0.6851 0.072 Uiso 1 1 calc R . .
H43B H -0.1655 0.3685 0.6902 0.072 Uiso 1 1 calc R . .
C44 C -0.0760(5) 0.4383(3) 0.7580(2) 0.058(2) Uani 1 1 d . . .
H44A H -0.1397 0.4442 0.7747 0.070 Uiso 1 1 calc R . .
H44B H -0.0170 0.4852 0.7692 0.070 Uiso 1 1 calc R . .
C45 C -0.0345(6) 0.3805(3) 0.7734(3) 0.066(2) Uani 1 1 d . . .
H45A H -0.0888 0.3326 0.7569 0.079 Uiso 1 1 calc R . .
H45B H 0.0352 0.3803 0.7604 0.079 Uiso 1 1 calc R . .
C46 C -0.0148(6) 0.3902(3) 0.8292(3) 0.066(2) Uani 1 1 d . . .
H46A H -0.0826 0.3940 0.8430 0.079 Uiso 1 1 calc R . .
H46B H 0.0443 0.4362 0.8456 0.079 Uiso 1 1 calc R . .
C47 C 0.0178(6) 0.3278(3) 0.8420(3) 0.075(2) Uani 1 1 d . . .
H47A H -0.0352 0.2814 0.8213 0.090 Uiso 1 1 calc R . .
H47B H 0.0912 0.3290 0.8327 0.090 Uiso 1 1 calc R . .
C48 C 0.0216(6) 0.3294(3) 0.8968(3) 0.071(2) Uani 1 1 d . . .
H48A H -0.0511 0.3297 0.9065 0.085 Uiso 1 1 calc R . .
H48B H 0.0763 0.3751 0.9175 0.085 Uiso 1 1 calc R . .
C49 C 0.0507(6) 0.2659(3) 0.9090(3) 0.073(2) Uani 1 1 d . . .
H49A H 0.0008 0.2203 0.8857 0.088 Uiso 1 1 calc R . .
H49B H 0.1264 0.2687 0.9024 0.088 Uiso 1 1 calc R . .
C50 C 0.0445(6) 0.2613(4) 0.9622(3) 0.076(2) Uani 1 1 d . . .
H50A H -0.0309 0.2589 0.9692 0.091 Uiso 1 1 calc R . .
H50B H 0.0953 0.3064 0.9857 0.091 Uiso 1 1 calc R . .
C51 C 0.0729(6) 0.1965(3) 0.9729(3) 0.079(3) Uani 1 1 d . . .
H51A H 0.0247 0.1517 0.9482 0.095 Uiso 1 1 calc R . .
H51B H 0.1496 0.2004 0.9675 0.095 Uiso 1 1 calc R . .
C52 C 0.0618(6) 0.1891(4) 1.0244(3) 0.075(2) Uani 1 1 d . . .
H52A H -0.0150 0.1850 1.0297 0.090 Uiso 1 1 calc R . .
H52B H 0.1097 0.2341 1.0491 0.090 Uiso 1 1 calc R . .
C53 C 0.0901(6) 0.1254(4) 1.0351(3) 0.080(2) Uani 1 1 d . . .
H53A H 0.0433 0.0807 1.0099 0.096 Uiso 1 1 calc R . .
H53B H 0.1673 0.1301 1.0303 0.096 Uiso 1 1 calc R . .
C54 C 0.0777(6) 0.1157(4) 1.0862(3) 0.077(2) Uani 1 1 d . . .
H54A H 0.1233 0.1608 1.1115 0.092 Uiso 1 1 calc R . .
H54B H 0.0001 0.1099 1.0907 0.092 Uiso 1 1 calc R . .
C55 C 0.1080(6) 0.0534(4) 1.0971(3) 0.084(3) Uani 1 1 d . . .
H55A H 0.1860 0.0596 1.0931 0.100 Uiso 1 1 calc R . .
H55B H 0.0633 0.0083 1.0715 0.100 Uiso 1 1 calc R . .
C56 C 0.0938(6) 0.0432(4) 1.1482(3) 0.088(3) Uani 1 1 d . . .
H56A H 0.1355 0.0891 1.1737 0.105 Uiso 1 1 calc R . .
H56B H 0.0151 0.0346 1.1515 0.105 Uiso 1 1 calc R . .
C57 C 0.1290(7) -0.0171(5) 1.1606(3) 0.121(3) Uani 1 1 d . . .
H57A H 0.2073 -0.0093 1.1568 0.145 Uiso 1 1 calc R . .
H57B H 0.0861 -0.0634 1.1356 0.145 Uiso 1 1 calc R . .
C58 C 0.1152(7) -0.0247(5) 1.2131(3) 0.155(4) Uani 1 1 d . . .
H58A H 0.1400 -0.0649 1.2171 0.232 Uiso 1 1 calc R . .
H58B H 0.0376 -0.0341 1.2171 0.232 Uiso 1 1 calc R . .
H58C H 0.1593 0.0200 1.2383 0.232 Uiso 1 1 calc R . .
C59 C 0.8378(6) -0.0200(4) 0.4835(3) 0.055(2) Uani 1 1 d . . .
H59 H 0.8958 -0.0203 0.4644 0.066 Uiso 1 1 calc R . .
C60 C 0.8598(6) 0.0305(4) 0.5321(3) 0.057(2) Uani 1 1 d . . .
H60 H 0.9323 0.0621 0.5449 0.068 Uiso 1 1 calc R . .
C61 C 0.7762(7) 0.0341(3) 0.5615(3) 0.056(2) Uani 1 1 d . . .
H61 H 0.7912 0.0680 0.5936 0.068 Uiso 1 1 calc R . .
C62 C 0.6687(7) -0.0145(4) 0.5417(3) 0.0404(18) Uani 1 1 d . . .
C63 C 0.5716(7) -0.0162(4) 0.5666(2) 0.052(2) Uani 1 1 d . . .
H63 H 0.5798 0.0169 0.5987 0.063 Uiso 1 1 calc R . .
C64 C 0.4701(7) -0.0636(4) 0.5454(3) 0.050(2) Uani 1 1 d . . .
H64 H 0.4099 -0.0632 0.5631 0.060 Uiso 1 1 calc R . .
C65 C 0.4527(7) -0.1153(4) 0.4956(3) 0.0432(19) Uani 1 1 d . . .
C66 C 0.3496(6) -0.1676(4) 0.4684(3) 0.0452(19) Uani 1 1 d . . .
H66 H 0.2845 -0.1717 0.4830 0.054 Uiso 1 1 calc R . .
C67 C 0.3466(6) -0.2122(3) 0.4204(3) 0.0462(19) Uani 1 1 d . . .
H67 H 0.2795 -0.2467 0.4023 0.055 Uiso 1 1 calc R . .
C68 C 0.4450(7) -0.2052(4) 0.3991(3) 0.0422(19) Uani 1 1 d . . .
C69 C 0.5474(7) -0.1128(4) 0.4717(3) 0.0392(18) Uani 1 1 d . . .
C70 C 0.6545(6) -0.0632(4) 0.4934(3) 0.0376(18) Uani 1 1 d . . .
C71 C 0.4628(6) -0.2454(4) 0.3504(3) 0.0418(19) Uani 1 1 d . . .
C72 C 0.4274(6) -0.3718(3) 0.2311(3) 0.067(2) Uani 1 1 d . . .
H72A H 0.3894 -0.4182 0.2368 0.081 Uiso 1 1 calc R . .
H72B H 0.4916 -0.3776 0.2149 0.081 Uiso 1 1 calc R . .
C73 C 0.3487(6) -0.3537(3) 0.1967(2) 0.069(2) Uani 1 1 d . . .
H73A H 0.2913 -0.3403 0.2153 0.083 Uiso 1 1 calc R . .
H73B H 0.3118 -0.3974 0.1684 0.083 Uiso 1 1 calc R . .
C74 C 0.4057(6) -0.2913(3) 0.1759(3) 0.067(2) Uani 1 1 d . . .
H74A H 0.4463 -0.2482 0.2040 0.080 Uiso 1 1 calc R . .
H74B H 0.4596 -0.3058 0.1552 0.080 Uiso 1 1 calc R . .
C75 C 0.3222(6) -0.2716(4) 0.1439(3) 0.072(2) Uani 1 1 d . . .
H75A H 0.2793 -0.3155 0.1169 0.086 Uiso 1 1 calc R . .
H75B H 0.2703 -0.2553 0.1651 0.086 Uiso 1 1 calc R . .
C76 C 0.3761(6) -0.2125(4) 0.1209(3) 0.073(2) Uani 1 1 d . . .
H76A H 0.4280 -0.2291 0.0999 0.087 Uiso 1 1 calc R . .
H76B H 0.4196 -0.1690 0.1481 0.087 Uiso 1 1 calc R . .
C77 C 0.2958(6) -0.1908(4) 0.0889(3) 0.086(3) Uani 1 1 d . . .
H77A H 0.2474 -0.2347 0.0634 0.103 Uiso 1 1 calc R . .
H77B H 0.2486 -0.1693 0.1105 0.103 Uiso 1 1 calc R . .
C78 C 0.3546(6) -0.1362(4) 0.0625(3) 0.083(2) Uani 1 1 d . . .
H78A H 0.4024 -0.0922 0.0881 0.100 Uiso 1 1 calc R . .
H78B H 0.4026 -0.1575 0.0414 0.100 Uiso 1 1 calc R . .
C79 C 0.2776(7) -0.1142(4) 0.0299(3) 0.086(3) Uani 1 1 d . . .
H79A H 0.2346 -0.0885 0.0515 0.104 Uiso 1 1 calc R . .
H79B H 0.2252 -0.1584 0.0063 0.104 Uiso 1 1 calc R . .
C80 C 0.3374(6) -0.0652(4) 0.0001(3) 0.076(2) Uani 1 1 d . . .
H80A H 0.3931 -0.0226 0.0237 0.092 Uiso 1 1 calc R . .
H80B H 0.3772 -0.0921 -0.0227 0.092 Uiso 1 1 calc R . .
C81 C 0.2637(6) -0.0388(4) -0.0306(3) 0.086(3) Uani 1 1 d . . .
H81A H 0.2255 -0.0108 -0.0077 0.103 Uiso 1 1 calc R . .
H81B H 0.2069 -0.0814 -0.0536 0.103 Uiso 1 1 calc R . .
C82 C 0.3231(6) 0.0083(4) -0.0612(3) 0.081(3) Uani 1 1 d . . .
H82A H 0.3822 0.0497 -0.0383 0.097 Uiso 1 1 calc R . .
H82B H 0.3587 -0.0205 -0.0851 0.097 Uiso 1 1 calc R . .
C83 C 0.2513(6) 0.0376(4) -0.0902(3) 0.085(3) Uani 1 1 d . . .
H83A H 0.1887 -0.0034 -0.1110 0.102 Uiso 1 1 calc R . .
H83B H 0.2206 0.0697 -0.0661 0.102 Uiso 1 1 calc R . .
C84 C 0.3074(7) 0.0789(4) -0.1235(3) 0.088(3) Uani 1 1 d . . .
H84A H 0.3295 0.0449 -0.1502 0.106 Uiso 1 1 calc R . .
H84B H 0.3756 0.1157 -0.1036 0.106 Uiso 1 1 calc R . .
C85 C 0.2420(6) 0.1170(4) -0.1481(3) 0.088(3) Uani 1 1 d . . .
H85A H 0.1725 0.0806 -0.1671 0.105 Uiso 1 1 calc R . .
H85B H 0.2221 0.1523 -0.1214 0.105 Uiso 1 1 calc R . .
C86 C 0.2976(7) 0.1564(4) -0.1829(3) 0.107(3) Uani 1 1 d . . .
H86A H 0.3084 0.1202 -0.2120 0.128 Uiso 1 1 calc R . .
H86B H 0.3714 0.1883 -0.1653 0.128 Uiso 1 1 calc R . .
C87 C 0.2373(7) 0.2025(4) -0.2023(3) 0.104(3) Uani 1 1 d . . .
H87A H 0.2814 0.2263 -0.2234 0.157 Uiso 1 1 calc R . .
H87B H 0.2263 0.2390 -0.1740 0.157 Uiso 1 1 calc R . .
H87C H 0.1658 0.1714 -0.2217 0.157 Uiso 1 1 calc R . .
C88 C 0.7095(6) -0.2542(4) 0.4501(3) 0.055(2) Uani 1 1 d . . .
H88 H 0.6439 -0.2530 0.4635 0.066 Uiso 1 1 calc R . .
C89 C 0.7686(7) -0.2997(4) 0.4623(3) 0.067(2) Uani 1 1 d . . .
H89 H 0.7404 -0.3287 0.4827 0.081 Uiso 1 1 calc R . .
C90 C 0.8661(7) -0.3019(3) 0.4448(3) 0.066(2) Uani 1 1 d . . .
H90 H 0.9052 -0.3314 0.4537 0.079 Uiso 1 1 calc R . .
C91 C 0.9083(7) -0.2587(4) 0.4126(3) 0.050(2) Uani 1 1 d . . .
C92 C 1.0072(7) -0.2554(3) 0.3904(3) 0.061(2) Uani 1 1 d . . .
H92 H 1.0509 -0.2840 0.3969 0.073 Uiso 1 1 calc R . .
C93 C 1.0406(5) -0.2126(4) 0.3602(3) 0.054(2) Uani 1 1 d . . .
H93 H 1.1054 -0.2130 0.3460 0.065 Uiso 1 1 calc R . .
C94 C 0.9779(7) -0.1670(4) 0.3499(3) 0.0450(19) Uani 1 1 d . . .
C95 C 1.0053(6) -0.1174(4) 0.3212(2) 0.054(2) Uani 1 1 d . . .
H95 H 1.0700 -0.1129 0.3063 0.065 Uiso 1 1 calc R . .
C96 C 0.9381(7) -0.0759(3) 0.3150(2) 0.052(2) Uani 1 1 d . . .
H96 H 0.9575 -0.0426 0.2965 0.062 Uiso 1 1 calc R . .
C97 C 0.8392(7) -0.0837(4) 0.3367(2) 0.047(2) Uani 1 1 d . . .
C98 C 0.8795(7) -0.1700(3) 0.3715(2) 0.0401(18) Uani 1 1 d . . .
C99 C 0.8420(7) -0.2162(4) 0.4021(2) 0.0412(18) Uani 1 1 d . . .
C100 C 0.7501(7) -0.0509(4) 0.3347(3) 0.0442(19) Uani 1 1 d . . .
C101 C 0.5841(6) 0.0531(3) 0.3102(3) 0.063(2) Uani 1 1 d . . .
H10A H 0.6349 0.1031 0.3225 0.076 Uiso 1 1 calc R . .
H10B H 0.5170 0.0521 0.3257 0.076 Uiso 1 1 calc R . .
C102 C 0.5534(6) 0.0326(4) 0.2543(3) 0.075(2) Uani 1 1 d . . .
H10C H 0.4963 -0.0151 0.2421 0.089 Uiso 1 1 calc R . .
H10D H 0.6187 0.0291 0.2382 0.089 Uiso 1 1 calc R . .
C103 C 0.5090(6) 0.0904(4) 0.2399(3) 0.082(3) Uani 1 1 d . . .
H10E H 0.4392 0.0897 0.2530 0.099 Uiso 1 1 calc R . .
H10F H 0.5625 0.1388 0.2561 0.099 Uiso 1 1 calc R . .
C104 C 0.4890(6) 0.0786(4) 0.1839(3) 0.090(3) Uani 1 1 d . . .
H10G H 0.4289 0.0329 0.1683 0.108 Uiso 1 1 calc R . .
H10H H 0.5562 0.0733 0.1702 0.108 Uiso 1 1 calc R . .
C105 C 0.4582(7) 0.1407(4) 0.1697(3) 0.104(3) Uani 1 1 d . . .
H10I H 0.3836 0.1389 0.1775 0.125 Uiso 1 1 calc R . .
H10J H 0.5094 0.1870 0.1915 0.125 Uiso 1 1 calc R . .
C106 C 0.4593(6) 0.1422(4) 0.1169(3) 0.088(3) Uani 1 1 d . . .
H10K H 0.4039 0.0978 0.0950 0.106 Uiso 1 1 calc R . .
H10L H 0.5322 0.1407 0.1081 0.106 Uiso 1 1 calc R . .
C107 C 0.4366(7) 0.2065(4) 0.1054(3) 0.097(3) Uani 1 1 d . . .
H10M H 0.3613 0.2055 0.1119 0.116 Uiso 1 1 calc R . .
H10N H 0.4879 0.2508 0.1295 0.116 Uiso 1 1 calc R . .
C108 C 0.4451(7) 0.2140(4) 0.0546(3) 0.092(3) Uani 1 1 d . . .
H10O H 0.3966 0.1687 0.0303 0.110 Uiso 1 1 calc R . .
H10P H 0.5215 0.2176 0.0487 0.110 Uiso 1 1 calc R . .
C109 C 0.4172(6) 0.2762(4) 0.0426(3) 0.089(3) Uani 1 1 d . . .
H10Q H 0.3391 0.2701 0.0461 0.107 Uiso 1 1 calc R . .
H10R H 0.4611 0.3208 0.0689 0.107 Uiso 1 1 calc R . .
C110 C 0.4322(6) 0.2901(4) -0.0066(3) 0.084(3) Uani 1 1 d . . .
H11A H 0.3904 0.2452 -0.0331 0.101 Uiso 1 1 calc R . .
H11B H 0.5110 0.2984 -0.0097 0.101 Uiso 1 1 calc R . .
C111 C 0.3994(6) 0.3516(4) -0.0177(3) 0.087(3) Uani 1 1 d . . .
H11C H 0.3203 0.3425 -0.0153 0.104 Uiso 1 1 calc R . .
H11D H 0.4397 0.3962 0.0094 0.104 Uiso 1 1 calc R . .
C112 C 0.4163(7) 0.3673(4) -0.0660(3) 0.090(3) Uani 1 1 d . . .
H11E H 0.3801 0.3217 -0.0929 0.108 Uiso 1 1 calc R . .
H11F H 0.4962 0.3792 -0.0673 0.108 Uiso 1 1 calc R . .
C113 C 0.3787(7) 0.4255(4) -0.0793(3) 0.089(3) Uani 1 1 d . . .
H11G H 0.2984 0.4131 -0.0790 0.107 Uiso 1 1 calc R . .
H11H H 0.4134 0.4710 -0.0520 0.107 Uiso 1 1 calc R . .
C114 C 0.3987(7) 0.4414(4) -0.1268(3) 0.095(3) Uani 1 1 d . . .
H11I H 0.4791 0.4549 -0.1269 0.114 Uiso 1 1 calc R . .
H11J H 0.3651 0.3958 -0.1541 0.114 Uiso 1 1 calc R . .
C115 C 0.3593(7) 0.4978(5) -0.1395(3) 0.118(3) Uani 1 1 d . . .
H11K H 0.2785 0.4832 -0.1410 0.141 Uiso 1 1 calc R . .
H11L H 0.3902 0.5429 -0.1115 0.141 Uiso 1 1 calc R . .
C116 C 0.3840(8) 0.5150(4) -0.1859(3) 0.148(4) Uani 1 1 d . . .
H11M H 0.3533 0.5532 -0.1892 0.222 Uiso 1 1 calc R . .
H11N H 0.3512 0.4718 -0.2144 0.222 Uiso 1 1 calc R . .
H11O H 0.4638 0.5315 -0.1849 0.222 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N2 175.3(2) . . ?
N8 Fe1 N7 74.4(2) . . ?
N2 Fe1 N7 109.9(2) . . ?
N8 Fe1 N1 102.8(2) . . ?
N2 Fe1 N1 75.3(3) . . ?
N7 Fe1 N1 93.87(19) . . ?
N8 Fe1 N9 73.8(3) . . ?
N2 Fe1 N9 102.0(2) . . ?
N7 Fe1 N9 147.9(3) . . ?
N1 Fe1 N9 97.04(17) . . ?
N8 Fe1 N3 108.3(2) . . ?
N2 Fe1 N3 73.7(3) . . ?
N7 Fe1 N3 93.6(2) . . ?
N1 Fe1 N3 148.9(3) . . ?
N9 Fe1 N3 92.47(18) . . ?
N20 Fe2 N14 177.7(2) . . ?
N20 Fe2 N21 78.3(3) . . ?
N14 Fe2 N21 99.7(2) . . ?
N20 Fe2 N15 101.0(2) . . ?
N14 Fe2 N15 77.8(3) . . ?
N21 Fe2 N15 92.16(19) . . ?
N20 Fe2 N19 80.9(3) . . ?
N14 Fe2 N19 101.2(2) . . ?
N21 Fe2 N19 159.1(3) . . ?
N15 Fe2 N19 92.54(19) . . ?
N20 Fe2 N13 100.6(2) . . ?
N14 Fe2 N13 80.6(3) . . ?
N21 Fe2 N13 92.97(19) . . ?
N15 Fe2 N13 158.3(3) . . ?
N19 Fe2 N13 90.13(19) . . ?
O1 Cl1 O2 112.5(4) . . ?
O1 Cl1 O3 111.7(4) . . ?
O2 Cl1 O3 111.6(3) . . ?
O1 Cl1 O4 107.2(5) . . ?
O2 Cl1 O4 107.4(4) . . ?
O3 Cl1 O4 106.1(3) . . ?
O5 Cl2 O8 110.0(4) . . ?
O5 Cl2 O7 112.5(4) . . ?
O8 Cl2 O7 111.5(4) . . ?
O5 Cl2 O6 107.8(4) . . ?
O8 Cl2 O6 106.4(4) . . ?
O7 Cl2 O6 108.4(3) . . ?
O11 Cl3 O12 109.6(4) . . ?
O11 Cl3 O10 110.9(3) . . ?
O12 Cl3 O10 110.3(4) . . ?
O11 Cl3 O9 109.7(4) . . ?
O12 Cl3 O9 106.9(3) . . ?
O10 Cl3 O9 109.4(3) . . ?
O14 Cl4 O16 111.8(3) . . ?
O14 Cl4 O13 110.1(3) . . ?
O16 Cl4 O13 109.2(3) . . ?
O14 Cl4 O15 110.3(4) . . ?
O16 Cl4 O15 109.8(3) . . ?
O13 Cl4 O15 105.5(3) . . ?
C1 N1 C12 116.7(6) . . ?
C1 N1 Fe1 129.6(6) . . ?
C12 N1 Fe1 113.7(5) . . ?
C11 N2 C10 119.4(7) . . ?
C11 N2 Fe1 117.9(5) . . ?
C10 N2 Fe1 122.7(6) . . ?
N4 N3 C13 106.2(6) . . ?
N4 N3 Fe1 140.2(7) . . ?
C13 N3 Fe1 113.6(6) . . ?
N5 N4 N3 104.4(6) . . ?
N6 N5 N4 114.8(6) . . ?
N6 N5 C14 125.3(8) . . ?
N4 N5 C14 119.8(8) . . ?
N5 N6 C13 101.5(7) . . ?
C30 N7 C41 116.4(6) . . ?
C30 N7 Fe1 128.3(6) . . ?
C41 N7 Fe1 115.4(5) . . ?
C40 N8 C39 118.9(6) . . ?
C40 N8 Fe1 119.1(5) . . ?
C39 N8 Fe1 122.0(5) . . ?
N10 N9 C42 106.2(6) . . ?
N10 N9 Fe1 139.6(6) . . ?
C42 N9 Fe1 113.9(6) . . ?
N11 N10 N9 105.3(6) . . ?
N10 N11 N12 114.3(6) . . ?
N10 N11 C43 120.7(7) . . ?
N12 N11 C43 125.0(6) . . ?
C42 N12 N11 101.6(6) . . ?
C59 N13 C70 115.9(6) . . ?
C59 N13 Fe2 131.1(5) . . ?
C70 N13 Fe2 112.9(5) . . ?
C68 N14 C69 120.2(6) . . ?
C68 N14 Fe2 122.8(5) . . ?
C69 N14 Fe2 117.0(5) . . ?
N16 N15 C71 107.7(6) . . ?
N16 N15 Fe2 137.5(6) . . ?
C71 N15 Fe2 114.8(5) . . ?
N15 N16 N17 103.5(6) . . ?
N18 N17 N16 115.6(6) . . ?
N18 N17 C72 121.1(7) . . ?
N16 N17 C72 123.3(7) . . ?
C71 N18 N17 101.6(6) . . ?
C88 N19 C99 116.1(6) . . ?
C88 N19 Fe2 131.3(6) . . ?
C99 N19 Fe2 112.5(5) . . ?
C98 N20 C97 118.9(6) . . ?
C98 N20 Fe2 117.7(5) . . ?
C97 N20 Fe2 123.4(5) . . ?
N22 N21 C100 107.6(6) . . ?
N22 N21 Fe2 137.7(6) . . ?
C100 N21 Fe2 114.7(6) . . ?
N23 N22 N21 104.4(6) . . ?
N22 N23 N24 115.1(6) . . ?
N22 N23 C101 122.0(7) . . ?
N24 N23 C101 122.9(7) . . ?
C100 N24 N23 101.5(6) . . ?
N1 C1 C2 123.0(7) . . ?
C3 C2 C1 120.1(7) . . ?
C2 C3 C4 118.9(7) . . ?
C12 C4 C3 117.1(7) . . ?
C12 C4 C5 119.2(7) . . ?
C3 C4 C5 123.6(8) . . ?
C6 C5 C4 120.8(7) . . ?
C5 C6 C7 120.8(7) . . ?
C11 C7 C6 119.0(7) . . ?
C11 C7 C8 116.9(7) . . ?
C6 C7 C8 124.0(8) . . ?
C9 C8 C7 119.3(7) . . ?
C8 C9 C10 119.6(7) . . ?
N2 C10 C9 122.0(7) . . ?
N2 C10 C13 111.0(8) . . ?
C9 C10 C13 127.1(8) . . ?
N2 C11 C7 122.8(7) . . ?
N2 C11 C12 116.1(8) . . ?
C7 C11 C12 121.1(8) . . ?
N1 C12 C4 124.2(7) . . ?
N1 C12 C11 116.8(7) . . ?
C4 C12 C11 119.0(8) . . ?
N6 C13 N3 113.0(7) . . ?
N6 C13 C10 127.9(9) . . ?
N3 C13 C10 119.1(8) . . ?
N5 C14 C15 111.3(6) . . ?
C16 C15 C14 116.9(8) . . ?
C15 C16 C17 113.1(8) . . ?
C18 C17 C16 116.3(8) . . ?
C17 C18 C19 115.4(8) . . ?
C20 C19 C18 116.3(8) . . ?
C19 C20 C21 117.0(8) . . ?
C22 C21 C20 118.2(8) . . ?
C23 C22 C21 117.1(8) . . ?
C24 C23 C22 116.5(8) . . ?
C23 C24 C25 116.6(8) . . ?
C26 C25 C24 117.2(8) . . ?
C25 C26 C27 116.9(8) . . ?
C26 C27 C28 115.5(8) . . ?
C27 C28 C29 113.7(8) . . ?
N7 C30 C31 123.3(7) . . ?
C32 C31 C30 118.8(8) . . ?
C31 C32 C33 120.7(8) . . ?
C41 C33 C32 115.3(8) . . ?
C41 C33 C34 118.4(7) . . ?
C32 C33 C34 126.3(8) . . ?
C35 C34 C33 123.2(7) . . ?
C34 C35 C36 119.1(7) . . ?
C40 C36 C37 116.9(7) . . ?
C40 C36 C35 119.2(7) . . ?
C37 C36 C35 124.0(8) . . ?
C38 C37 C36 119.7(7) . . ?
C37 C38 C39 120.4(7) . . ?
N8 C39 C38 120.7(7) . . ?
N8 C39 C42 111.5(7) . . ?
C38 C39 C42 127.8(8) . . ?
N8 C40 C36 123.4(7) . . ?
N8 C40 C41 115.2(7) . . ?
C36 C40 C41 121.3(8) . . ?
N7 C41 C33 125.5(7) . . ?
N7 C41 C40 115.7(7) . . ?
C33 C41 C40 118.8(8) . . ?
N12 C42 N9 112.5(7) . . ?
N12 C42 C39 128.9(8) . . ?
N9 C42 C39 118.6(7) . . ?
N11 C43 C44 113.8(5) . . ?
C43 C44 C45 111.5(5) . . ?
C46 C45 C44 116.0(6) . . ?
C45 C46 C47 113.6(6) . . ?
C48 C47 C46 115.4(6) . . ?
C47 C48 C49 115.2(6) . . ?
C50 C49 C48 116.9(6) . . ?
C49 C50 C51 115.4(6) . . ?
C52 C51 C50 116.1(6) . . ?
C51 C52 C53 116.3(6) . . ?
C54 C53 C52 117.5(6) . . ?
C55 C54 C53 117.5(6) . . ?
C54 C55 C56 117.3(7) . . ?
C57 C56 C55 117.8(7) . . ?
C56 C57 C58 116.2(8) . . ?
N13 C59 C60 121.9(7) . . ?
C61 C60 C59 121.2(7) . . ?
C60 C61 C62 118.3(7) . . ?
C70 C62 C61 116.7(7) . . ?
C70 C62 C63 118.1(7) . . ?
C61 C62 C63 125.2(8) . . ?
C64 C63 C62 122.4(7) . . ?
C63 C64 C65 121.0(7) . . ?
C69 C65 C66 117.1(7) . . ?
C69 C65 C64 116.1(7) . . ?
C66 C65 C64 126.8(8) . . ?
C67 C66 C65 119.7(6) . . ?
C66 C67 C68 119.4(6) . . ?
N14 C68 C67 121.6(6) . . ?
N14 C68 C71 108.9(7) . . ?
C67 C68 C71 129.5(7) . . ?
N14 C69 C65 122.1(7) . . ?
N14 C69 C70 114.2(7) . . ?
C65 C69 C70 123.6(7) . . ?
N13 C70 C62 125.9(7) . . ?
N13 C70 C69 115.3(7) . . ?
C62 C70 C69 118.8(7) . . ?
N18 C71 N15 111.6(6) . . ?
N18 C71 C68 132.8(8) . . ?
N15 C71 C68 115.5(7) . . ?
N17 C72 C73 111.3(5) . . ?
C72 C73 C74 114.0(6) . . ?
C75 C74 C73 112.2(6) . . ?
C76 C75 C74 113.6(6) . . ?
C75 C76 C77 115.5(6) . . ?
C78 C77 C76 113.4(7) . . ?
C79 C78 C77 114.8(7) . . ?
C78 C79 C80 114.1(7) . . ?
C81 C80 C79 115.5(7) . . ?
C80 C81 C82 115.3(7) . . ?
C83 C82 C81 115.8(7) . . ?
C84 C83 C82 116.0(7) . . ?
C83 C84 C85 117.3(7) . . ?
C86 C85 C84 117.0(7) . . ?
C85 C86 C87 116.6(8) . . ?
N19 C88 C89 122.2(7) . . ?
C90 C89 C88 121.1(7) . . ?
C89 C90 C91 119.7(7) . . ?
C99 C91 C92 118.3(7) . . ?
C99 C91 C90 114.7(8) . . ?
C92 C91 C90 127.0(8) . . ?
C93 C92 C91 122.7(7) . . ?
C92 C93 C94 120.8(7) . . ?
C98 C94 C95 116.0(7) . . ?
C98 C94 C93 117.1(7) . . ?
C95 C94 C93 126.9(8) . . ?
C96 C95 C94 120.7(7) . . ?
C95 C96 C97 119.7(7) . . ?
N20 C97 C96 120.7(7) . . ?
N20 C97 C100 106.9(7) . . ?
C96 C97 C100 132.3(8) . . ?
N20 C98 C94 123.8(7) . . ?
N20 C98 C99 113.5(8) . . ?
C94 C98 C99 122.7(8) . . ?
N19 C99 C91 126.2(7) . . ?
N19 C99 C98 115.4(7) . . ?
C91 C99 C98 118.4(8) . . ?
N24 C100 N21 111.4(7) . . ?
N24 C100 C97 131.9(8) . . ?
N21 C100 C97 116.7(7) . . ?
N23 C101 C102 112.3(6) . . ?
C101 C102 C103 110.1(6) . . ?
C104 C103 C102 113.5(6) . . ?
C103 C104 C105 113.7(6) . . ?
C106 C105 C104 117.9(7) . . ?
C105 C106 C107 116.2(7) . . ?
C108 C107 C106 118.7(7) . . ?
C107 C108 C109 118.4(7) . . ?
C110 C109 C108 121.1(7) . . ?
C109 C110 C111 119.3(7) . . ?
C112 C111 C110 120.0(7) . . ?
C111 C112 C113 121.2(7) . . ?
C114 C113 C112 120.3(7) . . ?
C115 C114 C113 119.3(7) . . ?
C116 C115 C114 118.7(8) . . ?
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 N8 2.099(5) . ?
Fe1 N2 2.100(5) . ?
Fe1 N7 2.185(5) . ?
Fe1 N1 2.190(5) . ?
Fe1 N9 2.217(5) . ?
Fe1 N3 2.226(6) . ?
Fe2 N20 1.911(5) . ?
Fe2 N14 1.921(5) . ?
Fe2 N21 1.978(5) . ?
Fe2 N15 1.990(5) . ?
Fe2 N19 1.999(5) . ?
Fe2 N13 2.008(5) . ?
Cl1 O1 1.371(5) . ?
Cl1 O2 1.409(5) . ?
Cl1 O3 1.414(5) . ?
Cl1 O4 1.427(6) . ?
Cl2 O5 1.411(5) . ?
Cl2 O8 1.412(5) . ?
Cl2 O7 1.414(5) . ?
Cl2 O6 1.430(5) . ?
Cl3 O11 1.416(5) . ?
Cl3 O12 1.417(5) . ?
Cl3 O10 1.422(4) . ?
Cl3 O9 1.427(5) . ?
Cl4 O14 1.404(5) . ?
Cl4 O16 1.421(5) . ?
Cl4 O13 1.431(5) . ?
Cl4 O15 1.431(5) . ?
N1 C1 1.319(7) . ?
N1 C12 1.356(7) . ?
N2 C11 1.338(7) . ?
N2 C10 1.340(7) . ?
N3 N4 1.340(6) . ?
N3 C13 1.343(8) . ?
N4 N5 1.332(7) . ?
N5 N6 1.321(7) . ?
N5 C14 1.494(8) . ?
N6 C13 1.321(8) . ?
N7 C30 1.329(7) . ?
N7 C41 1.353(7) . ?
N8 C40 1.341(7) . ?
N8 C39 1.350(7) . ?
N9 N10 1.332(6) . ?
N9 C42 1.348(7) . ?
N10 N11 1.315(6) . ?
N11 N12 1.335(6) . ?
N11 C43 1.459(7) . ?
N12 C42 1.318(7) . ?
N13 C59 1.332(7) . ?
N13 C70 1.365(7) . ?
N14 C68 1.328(7) . ?
N14 C69 1.351(6) . ?
N15 N16 1.326(6) . ?
N15 C71 1.365(7) . ?
N16 N17 1.339(6) . ?
N17 N18 1.327(6) . ?
N17 C72 1.476(7) . ?
N18 C71 1.323(7) . ?
N19 C88 1.332(7) . ?
N19 C99 1.368(7) . ?
N20 C98 1.342(7) . ?
N20 C97 1.354(7) . ?
N21 N22 1.319(6) . ?
N21 C100 1.364(7) . ?
N22 N23 1.315(6) . ?
N23 N24 1.341(7) . ?
N23 C101 1.444(7) . ?
N24 C100 1.316(7) . ?
C1 C2 1.399(8) . ?
C2 C3 1.354(8) . ?
C3 C4 1.400(8) . ?
C4 C12 1.394(8) . ?
C4 C5 1.439(8) . ?
C5 C6 1.351(7) . ?
C6 C7 1.419(8) . ?
C7 C11 1.390(8) . ?
C7 C8 1.433(8) . ?
C8 C9 1.361(8) . ?
C9 C10 1.385(8) . ?
C10 C13 1.465(9) . ?
C11 C12 1.420(8) . ?
C14 C15 1.498(8) . ?
C15 C16 1.492(9) . ?
C16 C17 1.509(9) . ?
C17 C18 1.498(9) . ?
C18 C19 1.509(9) . ?
C19 C20 1.485(9) . ?
C20 C21 1.509(9) . ?
C21 C22 1.494(9) . ?
C22 C23 1.492(9) . ?
C23 C24 1.487(9) . ?
C24 C25 1.490(9) . ?
C25 C26 1.475(9) . ?
C26 C27 1.483(9) . ?
C27 C28 1.503(9) . ?
C28 C29 1.513(8) . ?
C30 C31 1.404(8) . ?
C31 C32 1.353(9) . ?
C32 C33 1.413(8) . ?
C33 C41 1.391(8) . ?
C33 C34 1.432(8) . ?
C34 C35 1.346(8) . ?
C35 C36 1.430(8) . ?
C36 C40 1.389(8) . ?
C36 C37 1.402(8) . ?
C37 C38 1.361(8) . ?
C38 C39 1.387(8) . ?
C39 C42 1.450(9) . ?
C40 C41 1.434(8) . ?
C43 C44 1.505(7) . ?
C44 C45 1.523(7) . ?
C45 C46 1.497(7) . ?
C46 C47 1.521(7) . ?
C47 C48 1.504(7) . ?
C48 C49 1.515(7) . ?
C49 C50 1.504(7) . ?
C50 C51 1.517(7) . ?
C51 C52 1.482(7) . ?
C52 C53 1.496(7) . ?
C53 C54 1.487(8) . ?
C54 C55 1.484(8) . ?
C55 C56 1.495(8) . ?
C56 C57 1.491(8) . ?
C57 C58 1.517(9) . ?
C59 C60 1.400(7) . ?
C60 C61 1.377(8) . ?
C61 C62 1.394(8) . ?
C62 C70 1.388(7) . ?
C62 C63 1.440(8) . ?
C63 C64 1.337(7) . ?
C64 C65 1.438(7) . ?
C65 C69 1.398(8) . ?
C65 C66 1.420(8) . ?
C66 C67 1.374(7) . ?
C67 C68 1.395(8) . ?
C68 C71 1.437(8) . ?
C69 C70 1.404(8) . ?
C72 C73 1.502(7) . ?
C73 C74 1.523(7) . ?
C74 C75 1.519(8) . ?
C75 C76 1.501(7) . ?
C76 C77 1.518(8) . ?
C77 C78 1.517(8) . ?
C78 C79 1.501(8) . ?
C79 C80 1.516(8) . ?
C80 C81 1.497(8) . ?
C81 C82 1.506(8) . ?
C82 C83 1.494(8) . ?
C83 C84 1.479(8) . ?
C84 C85 1.497(8) . ?
C85 C86 1.489(9) . ?
C86 C87 1.509(8) . ?
C88 C89 1.404(8) . ?
C89 C90 1.355(8) . ?
C90 C91 1.423(8) . ?
C91 C99 1.404(8) . ?
C91 C92 1.417(8) . ?
C92 C93 1.350(7) . ?
C93 C94 1.418(8) . ?
C94 C98 1.404(8) . ?
C94 C95 1.408(8) . ?
C95 C96 1.362(8) . ?
C96 C97 1.406(8) . ?
C97 C100 1.445(9) . ?
C98 C99 1.416(8) . ?
C101 C102 1.481(7) . ?
C102 C103 1.530(8) . ?
C103 C104 1.494(8) . ?
C104 C105 1.522(8) . ?
C105 C106 1.468(8) . ?
C106 C107 1.486(8) . ?
C107 C108 1.460(8) . ?
C108 C109 1.481(8) . ?
C109 C110 1.471(8) . ?
C110 C111 1.486(8) . ?
C111 C112 1.467(8) . ?
C112 C113 1.480(8) . ?
C113 C114 1.453(8) . ?
C114 C115 1.451(8) . ?
C115 C116 1.447(9) . ?
