#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307580.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_4307580
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                102.1990(10)
_cell_angle_beta                 89.6810(10)
_cell_angle_gamma                110.4120(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6873(3)
_cell_length_b                   10.3056(2)
_cell_length_c                   27.0758(9)
_cell_measurement_reflns_used    51245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     3233.98(15)
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.2368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38317
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.2555
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1107P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                3562
_reflns_number_total             10740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_15.cif
_cod_data_source_block           16a-293K
_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_original_cell_volume        3233.97(15)
_cod_database_code               4307580
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 0.83071(7) 0.76274(9) 0.60762(3) 0.0631(4) Uani 1 1 d . . .
N1 N 0.7984(4) 0.6359(5) 0.53099(19) 0.0624(14) Uani 1 1 d . . .
N2 N 0.6919(4) 0.7946(5) 0.5789(2) 0.0575(13) Uani 1 1 d . . .
N3 N 0.7930(5) 0.9176(5) 0.6673(2) 0.0763(15) Uani 1 1 d . . .
N4 N 0.8342(5) 0.9991(8) 0.7128(3) 0.0997(19) Uani 1 1 d . . .
N5 N 0.7688(7) 1.0763(7) 0.7255(3) 0.106(2) Uani 1 1 d . . .
N6 N 0.6886(6) 1.0492(7) 0.6904(3) 0.0929(18) Uani 1 1 d . . .
N7 N 0.9836(5) 0.9187(5) 0.5921(2) 0.0765(16) Uani 1 1 d . . .
N8 N 0.9594(4) 0.7192(5) 0.64070(18) 0.0600(13) Uani 1 1 d . . .
N9 N 0.7485(5) 0.5860(5) 0.64327(18) 0.0670(14) Uani 1 1 d . . .
N10 N 0.6448(5) 0.5061(6) 0.6506(2) 0.0761(15) Uani 1 1 d . . .
N11 N 0.6586(5) 0.4245(6) 0.6792(2) 0.0795(16) Uani 1 1 d . . .
N12 N 0.7639(6) 0.4435(6) 0.6914(2) 0.0841(17) Uani 1 1 d . . .
C1 C 0.8548(6) 0.5581(7) 0.5065(3) 0.079(2) Uani 1 1 d . . .
H1 H 0.9185 0.5566 0.5229 0.094 Uiso 1 1 calc R . .
C2 C 0.8220(6) 0.4805(7) 0.4583(3) 0.088(2) Uani 1 1 d . . .
H2 H 0.8649 0.4293 0.4423 0.105 Uiso 1 1 calc R . .
C3 C 0.7270(6) 0.4758(6) 0.4326(3) 0.082(2) Uani 1 1 d . . .
H3 H 0.7043 0.4200 0.4000 0.099 Uiso 1 1 calc R . .
C4 C 0.6657(6) 0.5569(6) 0.4567(3) 0.0601(16) Uani 1 1 d . . .
C5 C 0.5670(5) 0.5635(6) 0.4342(3) 0.0682(18) Uani 1 1 d . . .
H5 H 0.5387 0.5095 0.4018 0.082 Uiso 1 1 calc R . .
C6 C 0.5150(5) 0.6465(7) 0.4594(3) 0.0700(18) Uani 1 1 d . . .
H6 H 0.4508 0.6490 0.4438 0.084 Uiso 1 1 calc R . .
C7 C 0.5532(5) 0.7313(7) 0.5090(3) 0.0594(16) Uani 1 1 d . . .
C8 C 0.5045(5) 0.8236(7) 0.5389(3) 0.0770(19) Uani 1 1 d . . .
H8 H 0.4410 0.8339 0.5258 0.092 Uiso 1 1 calc R . .
C9 C 0.5505(6) 0.8980(7) 0.5870(3) 0.078(2) Uani 1 1 d . . .
H9 H 0.5185 0.9584 0.6064 0.093 Uiso 1 1 calc R . .
C10 C 0.6457(6) 0.8814(6) 0.6061(3) 0.0616(16) Uani 1 1 d . . .
C11 C 0.6482(5) 0.7222(6) 0.5313(3) 0.0544(15) Uani 1 1 d . . .
C12 C 0.7060(5) 0.6352(6) 0.5055(3) 0.0567(16) Uani 1 1 d . . .
C13 C 0.7053(6) 0.9500(7) 0.6545(3) 0.0691(18) Uani 1 1 d . . .
C14 C 0.7903(9) 1.1806(9) 0.7729(4) 0.141(3) Uani 1 1 d . . .
H14A H 0.7977 1.2721 0.7661 0.169 Uiso 1 1 calc R . .
H14B H 0.8607 1.1901 0.7897 0.169 Uiso 1 1 calc R . .
C15 C 0.6955(10) 1.1377(10) 0.8072(4) 0.139(3) Uani 1 1 d . . .
H15A H 0.7035 1.2194 0.8344 0.167 Uiso 1 1 calc R . .
H15B H 0.6247 1.1144 0.7878 0.167 Uiso 1 1 calc R . .
C16 C 0.6884(8) 1.0198(10) 0.8294(3) 0.123(3) Uani 1 1 d . . .
H16A H 0.7593 1.0416 0.8485 0.147 Uiso 1 1 calc R . .
H16B H 0.6779 0.9367 0.8025 0.147 Uiso 1 1 calc R . .
C17 C 0.5945(9) 0.9847(11) 0.8639(4) 0.137(3) Uani 1 1 d . . .
H17A H 0.6078 1.0680 0.8911 0.164 Uiso 1 1 calc R . .
H17B H 0.5251 0.9695 0.8449 0.164 Uiso 1 1 calc R . .
C18 C 0.5751(9) 0.8630(12) 0.8871(4) 0.138(3) Uani 1 1 d . . .
H18A H 0.6461 0.8740 0.9039 0.166 Uiso 1 1 calc R . .
H18B H 0.5554 0.7783 0.8600 0.166 Uiso 1 1 calc R . .
C19 C 0.4875(10) 0.8366(12) 0.9244(4) 0.152(4) Uani 1 1 d . . .
H19A H 0.5065 0.9222 0.9510 0.183 Uiso 1 1 calc R . .
H19B H 0.4164 0.8239 0.9073 0.183 Uiso 1 1 calc R . .
C20 C 0.4685(8) 0.7167(12) 0.9487(4) 0.147(4) Uani 1 1 d . . .
H20A H 0.5400 0.7278 0.9650 0.177 Uiso 1 1 calc R . .
H20B H 0.4472 0.6307 0.9222 0.177 Uiso 1 1 calc R . .
C21 C 0.3828(10) 0.6938(12) 0.9870(4) 0.147(4) Uani 1 1 d . . .
H21A H 0.4031 0.7810 1.0129 0.177 Uiso 1 1 calc R . .
H21B H 0.3111 0.6805 0.9704 0.177 Uiso 1 1 calc R . .
C22 C 0.3640(9) 0.5754(12) 1.0131(5) 0.157(4) Uani 1 1 d . . .
H22A H 0.4362 0.5894 1.0295 0.189 Uiso 1 1 calc R . .
H22B H 0.3448 0.4889 0.9868 0.189 Uiso 1 1 calc R . .
C23 C 0.2784(10) 0.5460(14) 1.0520(4) 0.162(4) Uani 1 1 d . . .
H23A H 0.2959 0.6332 1.0777 0.194 Uiso 1 1 calc R . .
H23B H 0.2056 0.5285 1.0353 0.194 Uiso 1 1 calc R . .
C24 C 0.2632(11) 0.4314(12) 1.0785(5) 0.170(4) Uani 1 1 d . . .
H24A H 0.2476 0.3440 1.0530 0.204 Uiso 1 1 calc R . .
H24B H 0.3348 0.4502 1.0965 0.204 Uiso 1 1 calc R . .
C25 C 0.1780(11) 0.4057(13) 1.1138(5) 0.155(4) Uani 1 1 d . . .
H25A H 0.1938 0.4930 1.1394 0.186 Uiso 1 1 calc R . .
H25B H 0.1065 0.3873 1.0959 0.186 Uiso 1 1 calc R . .
C26 C 0.1635(11) 0.2964(14) 1.1389(6) 0.179(4) Uani 1 1 d . . .
H26A H 0.2337 0.3209 1.1589 0.215 Uiso 1 1 calc R . .
H26B H 0.1567 0.2126 1.1129 0.215 Uiso 1 1 calc R . .
C27 C 0.0732(13) 0.2517(15) 1.1723(5) 0.195(5) Uani 1 1 d . . .
H27A H 0.0839 0.3317 1.2005 0.235 Uiso 1 1 calc R . .
H27B H 0.0027 0.2347 1.1537 0.235 Uiso 1 1 calc R . .
C28 C 0.0586(13) 0.1320(17) 1.1927(5) 0.221(7) Uani 1 1 d . . .
H28A H 0.1239 0.1545 1.2157 0.266 Uiso 1 1 calc R . .
H28B H 0.0593 0.0551 1.1651 0.266 Uiso 1 1 calc R . .
C29 C -0.0386(11) 0.0800(12) 1.2188(4) 0.189(5) Uani 1 1 d . . .
H29A H -0.0380 -0.0024 1.2298 0.284 Uiso 1 1 calc R . .
H29B H -0.1047 0.0549 1.1966 0.284 Uiso 1 1 calc R . .
H29C H -0.0390 0.1521 1.2477 0.284 Uiso 1 1 calc R . .
C30 C 0.9950(7) 1.0228(9) 0.5685(3) 0.107(3) Uani 1 1 d . . .
H30 H 0.9305 1.0320 0.5558 0.128 Uiso 1 1 calc R . .
C31 C 1.1026(10) 1.1209(9) 0.5618(3) 0.130(3) Uani 1 1 d . . .
H31 H 1.1082 1.1935 0.5454 0.155 Uiso 1 1 calc R . .
C32 C 1.1974(8) 1.1069(10) 0.5799(4) 0.139(4) Uani 1 1 d . . .
H32 H 1.2682 1.1685 0.5749 0.167 Uiso 1 1 calc R . .
C33 C 1.1886(8) 0.9999(8) 0.6060(3) 0.092(2) Uani 1 1 d . . .
C34 C 1.2812(6) 0.9793(9) 0.6278(3) 0.103(3) Uani 1 1 d . . .
H34 H 1.3534 1.0407 0.6247 0.124 Uiso 1 1 calc R . .
C35 C 1.2714(7) 0.8801(9) 0.6521(3) 0.095(2) Uani 1 1 d . . .
H35 H 1.3349 0.8704 0.6655 0.115 Uiso 1 1 calc R . .
C36 C 1.1600(6) 0.7855(7) 0.6576(3) 0.0713(18) Uani 1 1 d . . .
C37 C 1.1380(6) 0.6755(8) 0.6826(3) 0.086(2) Uani 1 1 d . . .
H37 H 1.1974 0.6584 0.6965 0.103 Uiso 1 1 calc R . .
C38 C 1.0297(7) 0.5927(7) 0.6868(3) 0.085(2) Uani 1 1 d . . .
H38 H 1.0156 0.5199 0.7040 0.102 Uiso 1 1 calc R . .
C39 C 0.9399(6) 0.6156(6) 0.6656(2) 0.0637(17) Uani 1 1 d . . .
C40 C 1.0663(6) 0.8017(7) 0.6364(2) 0.0610(17) Uani 1 1 d . . .
C41 C 1.0798(6) 0.9104(7) 0.6102(3) 0.0685(18) Uani 1 1 d . . .
C42 C 0.8191(6) 0.5454(7) 0.6676(2) 0.0664(17) Uani 1 1 d . . .
C43 C 0.5618(6) 0.3229(8) 0.6974(3) 0.102(2) Uani 1 1 d . . .
H43A H 0.5688 0.2301 0.6898 0.122 Uiso 1 1 calc R . .
H43B H 0.4929 0.3150 0.6796 0.122 Uiso 1 1 calc R . .
C44 C 0.5537(6) 0.3664(8) 0.7532(3) 0.110(3) Uani 1 1 d . . .
H44A H 0.5472 0.4595 0.7611 0.133 Uiso 1 1 calc R . .
H44B H 0.6217 0.3727 0.7712 0.133 Uiso 1 1 calc R . .
C45 C 0.4513(7) 0.2593(9) 0.7705(4) 0.133(3) Uani 1 1 d . . .
H45A H 0.3836 0.2620 0.7549 0.160 Uiso 1 1 calc R . .
H45B H 0.4535 0.1649 0.7580 0.160 Uiso 1 1 calc R . .
C46 C 0.4422(8) 0.2819(12) 0.8262(4) 0.164(4) Uani 1 1 d . . .
H46A H 0.4301 0.3709 0.8383 0.197 Uiso 1 1 calc R . .
H46B H 0.5132 0.2907 0.8424 0.197 Uiso 1 1 calc R . .
C47 C 0.3466(9) 0.1624(12) 0.8426(4) 0.177(4) Uani 1 1 d . . .
H47A H 0.2759 0.1636 0.8297 0.212 Uiso 1 1 calc R . .
H47B H 0.3530 0.0731 0.8255 0.212 Uiso 1 1 calc R . .
C48 C 0.3375(9) 0.1603(11) 0.8941(4) 0.149(3) Uani 1 1 d . . .
H48A H 0.3294 0.2485 0.9114 0.179 Uiso 1 1 calc R . .
H48B H 0.4083 0.1602 0.9074 0.179 Uiso 1 1 calc R . .
C49 C 0.2441(9) 0.0406(14) 0.9084(4) 0.183(5) Uani 1 1 d . . .
H49A H 0.1741 0.0470 0.8970 0.220 Uiso 1 1 calc R . .
H49B H 0.2487 -0.0464 0.8879 0.220 Uiso 1 1 calc R . .
C50 C 0.2313(9) 0.0204(10) 0.9591(5) 0.154(4) Uani 1 1 d . . .
H50A H 0.2286 0.1083 0.9797 0.185 Uiso 1 1 calc R . .
H50B H 0.3007 0.0118 0.9702 0.185 Uiso 1 1 calc R . .
C51 C 0.1376(9) -0.0962(13) 0.9734(5) 0.174(4) Uani 1 1 d . . .
H51A H 0.0688 -0.0844 0.9633 0.208 Uiso 1 1 calc R . .
H51B H 0.1385 -0.1832 0.9513 0.208 Uiso 1 1 calc R . .
C52 C 0.1228(11) -0.1250(12) 1.0227(4) 0.159(4) Uani 1 1 d . . .
H52A H 0.1186 -0.0399 1.0448 0.191 Uiso 1 1 calc R . .
H52B H 0.1921 -0.1344 1.0335 0.191 Uiso 1 1 calc R . .
C53 C 0.0312(9) -0.2435(14) 1.0342(5) 0.175(4) Uani 1 1 d . . .
H53A H -0.0378 -0.2318 1.0243 0.210 Uiso 1 1 calc R . .
H53B H 0.0339 -0.3278 1.0110 0.210 Uiso 1 1 calc R . .
C54 C 0.0156(12) -0.2780(13) 1.0816(5) 0.173(4) Uani 1 1 d . . .
H54A H 0.0815 -0.2981 1.0903 0.207 Uiso 1 1 calc R . .
H54B H 0.0188 -0.1918 1.1055 0.207 Uiso 1 1 calc R . .
C55 C -0.0744(13) -0.3830(19) 1.0920(6) 0.213(7) Uani 1 1 d . . .
H55A H -0.0802 -0.4689 1.0673 0.256 Uiso 1 1 calc R . .
H55B H -0.1405 -0.3608 1.0852 0.256 Uiso 1 1 calc R . .
C56 C -0.0840(13) -0.4175(14) 1.1395(9) 0.219(7) Uani 1 1 d . . .
H56A H -0.0204 -0.4450 1.1457 0.262 Uiso 1 1 calc R . .
H56B H -0.0750 -0.3310 1.1645 0.262 Uiso 1 1 calc R . .
C57 C -0.177(2) -0.518(4) 1.1489(7) 0.400(18) Uani 1 1 d . . .
H57A H -0.2371 -0.4805 1.1497 0.479 Uiso 1 1 calc R . .
H57B H -0.1951 -0.5966 1.1194 0.479 Uiso 1 1 calc R . .
C58 C -0.1846(16) -0.575(3) 1.1886(9) 0.409(16) Uani 1 1 d . . .
H58A H -0.2568 -0.6489 1.1864 0.613 Uiso 1 1 calc R . .
H58B H -0.1767 -0.5027 1.2188 0.613 Uiso 1 1 calc R . .
H58C H -0.1260 -0.6130 1.1896 0.613 Uiso 1 1 calc R . .
Cl1 Cl 0.8036(2) 0.2300(3) 0.55317(13) 0.1196(8) Uani 1 1 d . . .
Cl2 Cl 0.4600(2) 0.6955(3) 0.71719(11) 0.1128(7) Uani 1 1 d . . .
O1 O 0.7635(11) 0.1071(14) 0.5194(5) 0.312(7) Uani 1 1 d . . .
O2 O 0.7294(6) 0.2959(7) 0.5594(3) 0.189(3) Uani 1 1 d . . .
O3 O 0.9010(7) 0.3022(11) 0.5426(6) 0.370(9) Uani 1 1 d . . .
O4 O 0.8125(8) 0.1700(12) 0.5922(5) 0.268(6) Uani 1 1 d . . .
O5 O 0.4623(6) 0.7177(7) 0.6673(3) 0.174(3) Uani 1 1 d . . .
O6 O 0.5691(6) 0.7150(7) 0.7333(3) 0.181(3) Uani 1 1 d . . .
O7 O 0.3914(7) 0.5551(10) 0.7093(4) 0.236(4) Uani 1 1 d . . .
O8 O 0.4159(7) 0.7872(9) 0.7454(3) 0.221(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Fe1 N8 174.5(2) . . ?
N2 Fe1 N7 109.7(2) . . ?
N8 Fe1 N7 75.6(2) . . ?
N2 Fe1 N1 75.9(2) . . ?
N8 Fe1 N1 105.82(19) . . ?
N7 Fe1 N1 94.26(19) . . ?
N2 Fe1 N9 101.2(2) . . ?
N8 Fe1 N9 73.5(2) . . ?
N7 Fe1 N9 149.0(2) . . ?
N1 Fe1 N9 95.51(17) . . ?
N2 Fe1 N3 73.7(2) . . ?
N8 Fe1 N3 104.8(2) . . ?
N7 Fe1 N3 92.92(19) . . ?
N1 Fe1 N3 149.4(2) . . ?
N9 Fe1 N3 93.44(18) . . ?
C1 N1 C12 116.9(6) . . ?
C1 N1 Fe1 128.8(5) . . ?
C12 N1 Fe1 114.3(4) . . ?
C10 N2 C11 120.3(5) . . ?
C10 N2 Fe1 121.9(5) . . ?
C11 N2 Fe1 117.9(4) . . ?
N4 N3 C13 106.3(6) . . ?
N4 N3 Fe1 139.9(6) . . ?
C13 N3 Fe1 113.6(5) . . ?
N3 N4 N5 105.9(6) . . ?
N6 N5 N4 112.8(7) . . ?
N6 N5 C14 125.7(9) . . ?
N4 N5 C14 121.4(9) . . ?
N5 N6 C13 103.1(6) . . ?
C30 N7 C41 116.8(6) . . ?
C30 N7 Fe1 128.3(5) . . ?
C41 N7 Fe1 114.9(4) . . ?
C39 N8 C40 119.6(5) . . ?
C39 N8 Fe1 123.1(4) . . ?
C40 N8 Fe1 117.3(4) . . ?
N10 N9 C42 106.7(5) . . ?
N10 N9 Fe1 138.5(5) . . ?
C42 N9 Fe1 114.7(5) . . ?
N11 N10 N9 104.8(5) . . ?
N10 N11 N12 115.4(6) . . ?
N10 N11 C43 121.5(7) . . ?
N12 N11 C43 123.1(6) . . ?
N11 N12 C42 101.2(5) . . ?
N1 C1 C2 121.9(6) . . ?
C1 C2 C3 121.8(6) . . ?
C2 C3 C4 118.2(7) . . ?
C12 C4 C3 116.4(6) . . ?
C12 C4 C5 119.6(6) . . ?
C3 C4 C5 124.1(7) . . ?
C6 C5 C4 120.3(6) . . ?
C5 C6 C7 122.8(6) . . ?
C11 C7 C6 116.7(6) . . ?
C11 C7 C8 116.0(6) . . ?
C6 C7 C8 127.3(6) . . ?
C9 C8 C7 120.7(6) . . ?
C8 C9 C10 119.1(6) . . ?
N2 C10 C9 121.1(6) . . ?
N2 C10 C13 111.8(6) . . ?
C9 C10 C13 127.1(7) . . ?
N2 C11 C7 122.8(6) . . ?
N2 C11 C12 115.3(6) . . ?
C7 C11 C12 121.9(6) . . ?
N1 C12 C4 124.8(6) . . ?
N1 C12 C11 116.6(6) . . ?
C4 C12 C11 118.6(6) . . ?
N6 C13 N3 112.0(6) . . ?
N6 C13 C10 129.0(8) . . ?
N3 C13 C10 119.0(7) . . ?
N5 C14 C15 110.9(8) . . ?
C16 C15 C14 116.4(9) . . ?
C15 C16 C17 113.8(9) . . ?
C18 C17 C16 119.2(9) . . ?
C17 C18 C19 118.4(9) . . ?
C20 C19 C18 119.1(10) . . ?
C19 C20 C21 118.6(10) . . ?
C22 C21 C20 119.6(10) . . ?
C21 C22 C23 122.3(11) . . ?
C24 C23 C22 121.6(11) . . ?
C25 C24 C23 119.0(11) . . ?
C26 C25 C24 119.0(11) . . ?
C25 C26 C27 124.1(12) . . ?
C28 C27 C26 120.4(13) . . ?
C27 C28 C29 118.7(13) . . ?
N7 C30 C31 122.2(7) . . ?
C32 C31 C30 119.0(8) . . ?
C31 C32 C33 120.3(8) . . ?
C41 C33 C32 115.7(8) . . ?
C41 C33 C34 119.3(7) . . ?
C32 C33 C34 124.9(9) . . ?
C35 C34 C33 124.1(7) . . ?
C34 C35 C36 118.3(7) . . ?
C37 C36 C40 116.5(7) . . ?
C37 C36 C35 124.0(7) . . ?
C40 C36 C35 119.5(7) . . ?
C38 C37 C36 120.1(6) . . ?
C37 C38 C39 120.8(6) . . ?
N8 C39 C38 120.0(6) . . ?
N8 C39 C42 110.0(6) . . ?
C38 C39 C42 129.9(6) . . ?
N8 C40 C36 123.0(6) . . ?
N8 C40 C41 116.1(6) . . ?
C36 C40 C41 120.8(7) . . ?
N7 C41 C33 125.9(7) . . ?
N7 C41 C40 116.1(6) . . ?
C33 C41 C40 118.0(7) . . ?
N12 C42 N9 111.9(6) . . ?
N12 C42 C39 129.5(7) . . ?
N9 C42 C39 118.6(7) . . ?
N11 C43 C44 112.3(6) . . ?
C43 C44 C45 110.6(7) . . ?
C46 C45 C44 115.5(8) . . ?
C45 C46 C47 114.0(9) . . ?
C48 C47 C46 120.1(10) . . ?
C47 C48 C49 118.3(10) . . ?
C50 C49 C48 123.6(10) . . ?
C49 C50 C51 123.6(10) . . ?
C52 C51 C50 126.1(11) . . ?
C51 C52 C53 123.8(11) . . ?
C54 C53 C52 125.6(11) . . ?
C55 C54 C53 124.3(13) . . ?
C54 C55 C56 122.2(16) . . ?
C57 C56 C55 120.3(19) . . ?
C58 C57 C56 124(3) . . ?
O3 Cl1 O1 109.8(9) . . ?
O3 Cl1 O2 115.9(5) . . ?
O1 Cl1 O2 111.6(7) . . ?
O3 Cl1 O4 109.8(7) . . ?
O1 Cl1 O4 94.4(7) . . ?
O2 Cl1 O4 113.3(6) . . ?
O8 Cl2 O7 114.2(6) . . ?
O8 Cl2 O6 114.6(4) . . ?
O7 Cl2 O6 111.2(5) . . ?
O8 Cl2 O5 106.9(5) . . ?
O7 Cl2 O5 101.3(5) . . ?
O6 Cl2 O5 107.5(5) . . ?
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 N2 2.084(5) . ?
Fe1 N8 2.090(5) . ?
Fe1 N7 2.151(5) . ?
Fe1 N1 2.161(5) . ?
Fe1 N9 2.178(5) . ?
Fe1 N3 2.196(6) . ?
N1 C1 1.328(7) . ?
N1 C12 1.361(7) . ?
N2 C10 1.330(7) . ?
N2 C11 1.357(7) . ?
N3 N4 1.325(7) . ?
N3 C13 1.335(7) . ?
N4 N5 1.335(8) . ?
N5 N6 1.311(7) . ?
N5 C14 1.445(9) . ?
N6 C13 1.327(7) . ?
N7 C30 1.328(8) . ?
N7 C41 1.354(7) . ?
N8 C39 1.333(6) . ?
N8 C40 1.346(7) . ?
N9 N10 1.326(6) . ?
N9 C42 1.340(7) . ?
N10 N11 1.310(6) . ?
N11 N12 1.315(6) . ?
N11 C43 1.471(8) . ?
N12 C42 1.333(7) . ?
C1 C2 1.360(8) . ?
C2 C3 1.375(8) . ?
C3 C4 1.396(8) . ?
C4 C12 1.387(8) . ?
C4 C5 1.424(8) . ?
C5 C6 1.332(7) . ?
C6 C7 1.421(8) . ?
C7 C11 1.390(7) . ?
C7 C8 1.422(8) . ?
C8 C9 1.379(8) . ?
C9 C10 1.393(8) . ?
C10 C13 1.427(8) . ?
C11 C12 1.421(8) . ?
C14 C15 1.514(11) . ?
C15 C16 1.443(10) . ?
C16 C17 1.500(11) . ?
C17 C18 1.465(11) . ?
C18 C19 1.489(11) . ?
C19 C20 1.468(11) . ?
C20 C21 1.492(12) . ?
C21 C22 1.484(12) . ?
C22 C23 1.508(12) . ?
C23 C24 1.465(13) . ?
C24 C25 1.432(13) . ?
C25 C26 1.393(13) . ?
C26 C27 1.462(14) . ?
C27 C28 1.410(14) . ?
C28 C29 1.412(13) . ?
C30 C31 1.425(10) . ?
C31 C32 1.367(10) . ?
C32 C33 1.403(10) . ?
C33 C41 1.388(9) . ?
C33 C34 1.418(10) . ?
C34 C35 1.298(9) . ?
C35 C36 1.439(9) . ?
C36 C37 1.386(8) . ?
C36 C40 1.399(8) . ?
C37 C38 1.360(8) . ?
C38 C39 1.391(8) . ?
C39 C42 1.455(8) . ?
C40 C41 1.409(8) . ?
C43 C44 1.494(9) . ?
C44 C45 1.529(9) . ?
C45 C46 1.488(10) . ?
C46 C47 1.539(12) . ?
C47 C48 1.402(11) . ?
C48 C49 1.500(12) . ?
C49 C50 1.432(12) . ?
C50 C51 1.484(12) . ?
C51 C52 1.426(11) . ?
C52 C53 1.451(13) . ?
C53 C54 1.398(13) . ?
C54 C55 1.347(15) . ?
C55 C56 1.399(17) . ?
C56 C57 1.34(2) . ?
C57 C58 1.31(2) . ?
Cl1 O3 1.269(7) . ?
Cl1 O1 1.328(10) . ?
Cl1 O2 1.331(6) . ?
Cl1 O4 1.355(8) . ?
Cl2 O8 1.359(6) . ?
Cl2 O7 1.375(8) . ?
Cl2 O6 1.388(6) . ?
Cl2 O5 1.416(7) . ?
