#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012530.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_7012530
loop_
_publ_author_name
'Sik Min, Kil'
'Weyhermüller, Thomas'
'Wieghardt, Karl'
_publ_section_title
;
 O,N-Coordinated o-iminobenzoquinone and o-iminobenzosemiquinonato(1--)
 ligands in complexes of Ni(ii), Co(iii) and Fe(iii)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1126
_journal_paper_doi               10.1039/b211698g
_journal_year                    2003
_chemical_formula_analytical
'[C26 H40 N5 O1 Fe]2+, 2 (CLO4)-, 0.5 CH3OH, 0.5 H2O'
_chemical_formula_sum            'C26.5 H46 Cl2 Fe N5 O10'
_chemical_formula_weight         721.43
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.60(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8198(3)
_cell_length_b                   21.0452(6)
_cell_length_c                   20.6800(6)
_cell_measurement_reflns_used    142490
_cell_measurement_temperature    100(2)
_cell_volume                     6708.0(6)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '554 images at 1 deg. in ω and 30 sec.'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82667
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         21139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         -0.383
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0613P)²+10.4200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1595
_refine_ls_wR_factor_obs         0.1465
_reflns_number_observed          17467
_reflns_number_total             21218
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b211698g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+10.4200P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+10.4200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6708.0(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C26.50 H46 Cl2 Fe N5 O10'
_cod_database_code               7012530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.78038(2) 0.036664(13) 0.552814(15) 0.01792(7) Uani 1 d . .
Fe2 Fe 0.82962(2) 0.14522(2) 0.98512(2) 0.02378(8) Uani 1 d . .
N2 N 0.72647(11) 0.04030(8) 0.45494(9) 0.0184(3) Uani 1 d . .
O1 O 0.78425(10) 0.12688(7) 0.54450(8) 0.0196(3) Uani 1 d . .
C1 C 0.73506(13) 0.14716(9) 0.48201(10) 0.0176(3) Uani 1 d . .
C2 C 0.70091(13) 0.09880(9) 0.42858(10) 0.0173(3) Uani 1 d . .
C3 C 0.64769(13) 0.11493(10) 0.35737(10) 0.0194(4) Uani 1 d . .
H3 H 0.62724(13) 0.08300(10) 0.32204(10) 0.023 Uiso 1 calc R .
C4 C 0.62661(13) 0.17752(10) 0.34090(11) 0.0196(4) Uani 1 d . .
C5 C 0.66083(14) 0.22484(10) 0.39564(11) 0.0199(4) Uani 1 d . .
H5 H 0.64467(14) 0.26780(10) 0.38302(11) 0.024 Uiso 1 calc R .
C6 C 0.71491(13) 0.21265(9) 0.46452(11) 0.0181(3) Uani 1 d . .
C7 C 0.70921(15) -0.01418(10) 0.40951(11) 0.0220(4) Uani 1 d . .
C8 C 0.7756(2) -0.0373(2) 0.39196(14) 0.0412(7) Uani 1 d . .
H8 H 0.8290(2) -0.0151(2) 0.40648(14) 0.049 Uiso 1 calc R .
C9 C 0.7635(2) -0.0928(2) 0.3534(2) 0.0561(10) Uani 1 d . .
H9 H 0.8088(2) -0.1086(2) 0.3416(2) 0.067 Uiso 1 calc R .
C10 C 0.6874(3) -0.12447(14) 0.3323(2) 0.0503(9) Uani 1 d . .
H10 H 0.6797(3) -0.16232(14) 0.3054(2) 0.060 Uiso 1 calc R .
C11 C 0.6206(2) -0.10267(14) 0.34927(15) 0.0452(7) Uani 1 d . .
H11 H 0.5674(2) -0.12546(14) 0.33437(15) 0.054 Uiso 1 calc R .
C12 C 0.6319(2) -0.04651(13) 0.38875(14) 0.0353(5) Uani 1 d . .
H12 H 0.5866(2) -0.03105(13) 0.40095(14) 0.042 Uiso 1 calc R .
N13 N 0.90425(13) 0.03131(10) 0.56286(11) 0.0281(4) Uani 1 d . .
H13A H 0.91327(13) -0.00725(10) 0.54593(11) 0.034 Uiso 1 calc R .
H13B H 0.91450(13) 0.06279(10) 0.53629(11) 0.034 Uiso 1 calc R .
C13 C 0.9663(2) 0.0384(2) 0.63829(14) 0.0382(6) Uani 1 d . .
H13A' H 1.0165(2) 0.0646(2) 0.64132(14) 0.046 Uiso 1 calc R .
H13B' H 0.9880(2) -0.0039(2) 0.65887(14) 0.046 Uiso 1 calc R .
C14 C 0.9191(2) 0.06983(13) 0.67839(13) 0.0335(5) Uani 1 d . .
H14A H 0.9535(2) 0.06550(13) 0.72978(13) 0.040 Uiso 1 calc R .
H14B H 0.9115(2) 0.11567(13) 0.66678(13) 0.040 Uiso 1 calc R .
N15 N 0.77582(14) -0.05790(9) 0.56339(10) 0.0253(4) Uani 1 d . .
H15A H 0.72064(14) -0.06995(9) 0.55714(10) 0.030 Uiso 1 calc R .
H15B H 0.78956(14) -0.07788(9) 0.52964(10) 0.030 Uiso 1 calc R .
C15 C 0.8385(2) -0.07693(12) 0.63494(13) 0.0344(6) Uani 1 d . .
H15C H 0.8973(2) -0.08091(12) 0.63534(13) 0.041 Uiso 1 calc R .
H15D H 0.8217(2) -0.11868(12) 0.64762(13) 0.041 Uiso 1 calc R .
C16 C 0.8388(2) -0.02716(11) 0.68820(13) 0.0307(5) Uani 1 d . .
H16A H 0.7892(2) -0.03473(11) 0.70148(13) 0.037 Uiso 1 calc R .
H16B H 0.8929(2) -0.03112(11) 0.73134(13) 0.037 Uiso 1 calc R .
N17 N 0.66803(12) 0.04983(9) 0.56359(10) 0.0226(3) Uani 1 d . .
H17A H 0.64042(12) 0.08500(9) 0.53803(10) 0.027 Uiso 1 calc R .
H17B H 0.63268(12) 0.01523(9) 0.54539(10) 0.027 Uiso 1 calc R .
C17 C 0.6813(2) 0.05876(13) 0.63892(13) 0.0320(5) Uani 1 d . .
H17C H 0.6688(2) 0.01859(13) 0.65798(13) 0.038 Uiso 1 calc R .
H17D H 0.6413(2) 0.09187(13) 0.64234(13) 0.038 Uiso 1 calc R .
C18 C 0.7745(2) 0.07855(11) 0.68110(12) 0.0288(5) Uani 1 d . .
H18A H 0.7820(2) 0.12406(11) 0.67280(12) 0.035 Uiso 1 calc R .
H18B H 0.7894(2) 0.07248(11) 0.73211(12) 0.035 Uiso 1 calc R .
N19 N 0.83267(13) 0.03909(9) 0.65879(10) 0.0244(4) Uani 1 d . .
C20 C 0.56613(15) 0.19949(11) 0.26687(11) 0.0239(4) Uani 1 d . .
C21 C 0.6072(2) 0.25525(13) 0.24294(14) 0.0358(6) Uani 1 d . .
H21A H 0.5679(2) 0.26882(13) 0.19556(14) 0.054 Uiso 1 calc R .
H21B H 0.6625(2) 0.24163(13) 0.24212(14) 0.054 Uiso 1 calc R .
H21C H 0.6173(2) 0.29079(13) 0.27592(14) 0.054 Uiso 1 calc R .
C22 C 0.4810(2) 0.22290(14) 0.26998(13) 0.0352(6) Uani 1 d . .
H22A H 0.4413(2) 0.23721(14) 0.22303(13) 0.053 Uiso 1 calc R .
H22B H 0.4934(2) 0.25830(14) 0.30339(13) 0.053 Uiso 1 calc R .
H22C H 0.4541(2) 0.18809(14) 0.28550(13) 0.053 Uiso 1 calc R .
C23 C 0.5460(2) 0.14557(12) 0.21286(12) 0.0318(5) Uani 1 d . .
H23A H 0.5073(2) 0.16127(12) 0.16624(12) 0.048 Uiso 1 calc R .
H23B H 0.5177(2) 0.11060(12) 0.22682(12) 0.048 Uiso 1 calc R .
H23C H 0.6001(2) 0.13034(12) 0.21098(12) 0.048 Uiso 1 calc R .
C24 C 0.75283(14) 0.26400(10) 0.52056(12) 0.0222(4) Uani 1 d . .
C25 C 0.7282(2) 0.25190(13) 0.58359(14) 0.0347(5) Uani 1 d . .
H25A H 0.7531(2) 0.28535(13) 0.61895(14) 0.052 Uiso 1 calc R .
H25B H 0.7509(2) 0.21052(13) 0.60460(14) 0.052 Uiso 1 calc R .
H25C H 0.6649(2) 0.25214(13) 0.56737(14) 0.052 Uiso 1 calc R .
C26 C 0.7184(2) 0.32996(11) 0.49123(14) 0.0313(5) Uani 1 d . .
H26A H 0.7438(2) 0.36188(11) 0.52835(14) 0.047 Uiso 1 calc R .
H26B H 0.6551(2) 0.33053(11) 0.47503(14) 0.047 Uiso 1 calc R .
H26C H 0.7342(2) 0.33965(11) 0.45156(14) 0.047 Uiso 1 calc R .
C27 C 0.8523(2) 0.26396(12) 0.54551(15) 0.0323(5) Uani 1 d . .
H27A H 0.8773(2) 0.29682(12) 0.58157(15) 0.048 Uiso 1 calc R .
H27B H 0.8675(2) 0.27273(12) 0.50533(15) 0.048 Uiso 1 calc R .
H27C H 0.8752(2) 0.22231(12) 0.56549(15) 0.048 Uiso 1 calc R .
O31 O 0.83641(11) 0.14505(8) 1.08036(9) 0.0269(3) Uani 1 d . .
C31 C 0.79206(14) 0.10005(10) 1.09230(12) 0.0232(4) Uani 1 d . .
N32 N 0.75504(14) 0.07772(10) 0.97457(10) 0.0285(4) Uani 1 d . .
C32 C 0.74382(15) 0.06011(11) 1.03277(12) 0.0242(4) Uani 1 d . .
C33 C 0.6915(2) 0.00952(11) 1.03899(13) 0.0274(4) Uani 1 d . .
H33 H 0.6589(2) -0.01600(11) 0.99929(13) 0.033 Uiso 1 calc R .
C34 C 0.6890(2) -0.00173(11) 1.10312(14) 0.0290(5) Uani 1 d . .
C35 C 0.7387(2) 0.03797(12) 1.16188(13) 0.0284(5) Uani 1 d . .
H35 H 0.7362(2) 0.02860(12) 1.20597(13) 0.034 Uiso 1 calc R .
C36 C 0.78930(15) 0.08821(11) 1.15977(12) 0.0252(4) Uani 1 d . .
C37 C 0.7159(2) 0.04095(13) 0.91085(12) 0.0343(6) Uani 1 d . .
C38 C 0.6408(2) 0.0641(2) 0.8569(2) 0.0587(10) Uani 1 d . .
H38 H 0.6140(2) 0.1022(2) 0.8626(2) 0.070 Uiso 1 calc R .
C39 C 0.6065(2) 0.0293(3) 0.7941(2) 0.0723(14) Uani 1 d . .
H39 H 0.5555(2) 0.0440(3) 0.7565(2) 0.087 Uiso 1 calc R .
C40 C 0.6453(2) -0.0262(2) 0.7858(2) 0.0550(10) Uani 1 d . .
H40 H 0.6198(2) -0.0502(2) 0.7435(2) 0.066 Uiso 1 calc R .
C41 C 0.7208(3) -0.0466(2) 0.8387(2) 0.0616(11) Uani 1 d . .
H41 H 0.7494(3) -0.0835(2) 0.8323(2) 0.074 Uiso 1 calc R .
C42 C 0.7556(3) -0.01288(14) 0.9020(2) 0.0576(11) Uani 1 d . .
H42 H 0.8071(3) -0.02749(14) 0.9392(2) 0.069 Uiso 1 calc R .
N43 N 0.93843(15) 0.09372(10) 1.02344(11) 0.0307(4) Uani 1 d . .
H43A H 0.93071(15) 0.05957(10) 1.04809(11) 0.037 Uiso 1 calc R .
H43B H 0.95054(15) 0.07837(10) 0.98672(11) 0.037 Uiso 1 calc R .
C43 C 1.0132(2) 0.13304(14) 1.0712(2) 0.0388(6) Uani 1 d . .
H43A' H 1.0618(2) 0.12972(14) 1.0560(2) 0.047 Uiso 1 calc R .
H43B' H 1.0333(2) 0.11661(14) 1.1200(2) 0.047 Uiso 1 calc R .
C44 C 0.9867(2) 0.20235(14) 1.0697(2) 0.0407(6) Uani 1 d . .
H44A H 0.9671(2) 0.21059(14) 1.1081(2) 0.049 Uiso 1 calc R .
H44B H 1.0369(2) 0.23025(14) 1.0769(2) 0.049 Uiso 1 calc R .
N45 N 0.7450(2) 0.21605(12) 0.96467(13) 0.0384(5) Uani 1 d . .
H45A H 0.7252(2) 0.22757(12) 0.91793(13) 0.046 Uiso 1 calc R .
H45B H 0.6982(2) 0.20392(12) 0.97419(13) 0.046 Uiso 1 calc R .
C45 C 0.7908(2) 0.26964(15) 1.0104(2) 0.0485(8) Uani 1 d . .
H45C H 0.8025(2) 0.26009(15) 1.0602(2) 0.058 Uiso 1 calc R .
H45D H 0.7551(2) 0.30868(15) 0.9963(2) 0.058 Uiso 1 calc R .
C46 C 0.8735(2) 0.27864(14) 1.0018(2) 0.0507(8) Uani 1 d . .
H46A H 0.9136(2) 0.30459(14) 1.0413(2) 0.061 Uiso 1 calc R .
H46B H 0.8622(2) 0.30187(14) 0.9573(2) 0.061 Uiso 1 calc R .
N47 N 0.82184(14) 0.14443(10) 0.88593(11) 0.0290(4) Uani 1 d . .
H47A H 0.84521(14) 0.10728(10) 0.87785(11) 0.035 Uiso 1 calc R .
H47B H 0.76457(14) 0.14619(10) 0.85487(11) 0.035 Uiso 1 calc R .
C47 C 0.8696(2) 0.19970(12) 0.87396(14) 0.0321(5) Uani 1 d . .
H47C H 0.8309(2) 0.23722(12) 0.85911(14) 0.039 Uiso 1 calc R .
H47D H 0.8900(2) 0.18972(12) 0.83636(14) 0.039 Uiso 1 calc R .
C48 C 0.9460(2) 0.21346(12) 0.9424(2) 0.0331(5) Uani 1 d . .
H48A H 0.9902(2) 0.17965(12) 0.9522(2) 0.040 Uiso 1 calc R .
H48B H 0.9728(2) 0.25448(12) 0.9389(2) 0.040 Uiso 1 calc R .
N49 N 0.91516(14) 0.21624(9) 1.00027(12) 0.0293(4) Uani 1 d . .
C50 C 0.6383(2) -0.05680(13) 1.1166(2) 0.0431(7) Uani 1 d . .
C51 C 0.5799(3) -0.0893(2) 1.0476(2) 0.0601(11) Uani 1 d . .
H51A H 0.5484(3) -0.1243(2) 1.0580(2) 0.090 Uiso 1 calc R .
H51B H 0.6156(3) -0.1060(2) 1.0239(2) 0.090 Uiso 1 calc R .
H51C H 0.5384(3) -0.0584(2) 1.0168(2) 0.090 Uiso 1 calc R .
C52 C 0.7051(3) -0.1054(2) 1.1645(2) 0.0640(12) Uani 1 d . .
H52A H 0.6744(3) -0.1414(2) 1.1740(2) 0.096 Uiso 1 calc R .
H52B H 0.7417(3) -0.0850(2) 1.2091(2) 0.096 Uiso 1 calc R .
H52C H 0.7414(3) -0.1207(2) 1.1407(2) 0.096 Uiso 1 calc R .
C53 C 0.5813(3) -0.0329(2) 1.1542(2) 0.0556(10) Uani 1 d . .
H53A H 0.5493(3) -0.0686(2) 1.1625(2) 0.083 Uiso 1 calc R .
H53B H 0.5402(3) -0.0011(2) 1.1246(2) 0.083 Uiso 1 calc R .
H53C H 0.6182(3) -0.0136(2) 1.1995(2) 0.083 Uiso 1 calc R .
C54 C 0.8416(2) 0.12882(13) 1.22415(12) 0.0291(5) Uani 1 d . .
C55 C 0.8258(2) 0.1080(2) 1.28914(15) 0.0465(7) Uani 1 d . .
H55A H 0.8600(2) 0.1347(2) 1.32952(15) 0.070 Uiso 1 calc R .
H55B H 0.8432(2) 0.0635(2) 1.30002(15) 0.070 Uiso 1 calc R .
H55C H 0.7640(2) 0.1124(2) 1.27937(15) 0.070 Uiso 1 calc R .
C56 C 0.8167(2) 0.19941(15) 1.2097(2) 0.0433(7) Uani 1 d . .
H56A H 0.8508(2) 0.22461(15) 1.2515(2) 0.065 Uiso 1 calc R .
H56B H 0.7548(2) 0.20457(15) 1.1991(2) 0.065 Uiso 1 calc R .
H56C H 0.8285(2) 0.21396(15) 1.1695(2) 0.065 Uiso 1 calc R .
C57 C 0.9393(2) 0.12200(13) 1.24165(14) 0.0329(5) Uani 1 d . .
H57A H 0.9724(2) 0.14813(13) 1.28292(14) 0.049 Uiso 1 calc R .
H57B H 0.9512(2) 0.13614(13) 1.20124(14) 0.049 Uiso 1 calc R .
H57C H 0.9564(2) 0.07739(13) 1.25193(14) 0.049 Uiso 1 calc R .
Cl1 Cl 0.45545(4) 0.09593(2) 0.42744(3) 0.02659(11) Uani 1 d . .
O10 O 0.4849(2) 0.04238(11) 0.4005(2) 0.0575(7) Uani 1 d . .
O11 O 0.3871(2) 0.12762(12) 0.37082(12) 0.0524(6) Uani 1 d . .
O12 O 0.4207(2) 0.07500(11) 0.47693(12) 0.0490(6) Uani 1 d . .
O13 O 0.52570(12) 0.13918(9) 0.46249(13) 0.0398(5) Uani 1 d . .
Cl2 Cl 0.52166(4) 0.44570(3) 0.37928(3) 0.03124(13) Uani 1 d . .
O20 O 0.4301(2) 0.45544(12) 0.35655(13) 0.0525(6) Uani 1 d . .
O21 O 0.5365(2) 0.38643(10) 0.35217(11) 0.0495(6) Uani 1 d . .
O22 O 0.5560(2) 0.49774(11) 0.35482(12) 0.0522(6) Uani 1 d . .
O23 O 0.5600(2) 0.44362(10) 0.45553(10) 0.0445(5) Uani 1 d . .
Cl4 Cl 0.47761(4) -0.36211(3) 1.01704(3) 0.03243(13) Uani 1 d . .
O40 O 0.4735(2) -0.35585(11) 0.94709(12) 0.0480(5) Uani 1 d . .
O41 O 0.5308(2) -0.31269(10) 1.06048(13) 0.0537(6) Uani 1 d . .
O42 O 0.5129(2) -0.42317(11) 1.04508(14) 0.0596(7) Uani 1 d . .
O43 O 0.3927(2) -0.3573(2) 1.0169(2) 0.0659(8) Uani 1 d . .
Cl5 Cl 0.62700(5) 0.23661(4) 0.74736(4) 0.0427(2) Uani 1 d . .
O50 O 0.6362(2) 0.2947(2) 0.7132(2) 0.0749(9) Uani 1 d . .
O51 O 0.5376(2) 0.2201(2) 0.7214(2) 0.0933(13) Uani 1 d . .
O52 O 0.6565(2) 0.2550(2) 0.8193(2) 0.0872(11) Uani 1 d . .
O53 O 0.6847(2) 0.1897(2) 0.7418(2) 0.0927(12) Uani 1 d . .
O70 O 0.5046(3) -0.2135(2) 1.1393(2) 0.1151(15) Uani 1 d . .
C80X C 0.4093(2) -0.1910(2) 0.9482(2) 0.0544(9) Uani 0.503(5) d P 2
H80A H 0.3782(32) -0.1641(17) 0.9070(8) 0.082 Uiso 0.503(5) calc PR 2
H80B H 0.3880(35) -0.2347(10) 0.9380(20) 0.082 Uiso 0.503(5) calc PR 2
H80C H 0.4715(4) -0.1900(27) 0.9588(12) 0.082 Uiso 0.503(5) calc PR 2
O80X O 0.3946(3) -0.1673(3) 1.0086(3) 0.0471(8) Uani 0.503(5) d PD 2
H80X H 0.3673(54) -0.1947(19) 1.0212(31) 0.071 Uiso 0.503(5) calc PR 2
C80 C 0.4093(2) -0.1910(2) 0.9482(2) 0.0544(9) Uani 0.497(5) d PD 1
H80D H 0.3695(17) -0.2227(10) 0.9172(4) 0.082 Uiso 0.497(5) calc PR 1
H80E H 0.4668(30) -0.1962(16) 0.9474(4) 0.082 Uiso 0.497(5) calc PR 1
H80F H 0.3874(54) -0.1482(6) 0.9316(7) 0.082 Uiso 0.497(5) calc PR 1
O80 O 0.4153(3) -0.1993(3) 1.0183(3) 0.0471(8) Uani 0.497(5) d PD 1
H80 H 0.4412(53) -0.2335(22) 1.0347(18) 0.071 Uiso 0.497(5) calc PR 1
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 O1 83.13(7) . . ?
N2 Fe1 N15 97.83(8) . . ?
O1 Fe1 N15 178.80(7) . . ?
N2 Fe1 N17 92.56(8) . . ?
O1 Fe1 N17 86.58(7) . . ?
N15 Fe1 N17 92.64(8) . . ?
N2 Fe1 N19 175.20(8) . . ?
O1 Fe1 N19 93.28(7) . . ?
N15 Fe1 N19 85.73(8) . . ?
N17 Fe1 N19 84.03(8) . . ?
N2 Fe1 N13 98.52(8) . . ?
O1 Fe1 N13 89.64(8) . . ?
N15 Fe1 N13 90.93(9) . . ?
N17 Fe1 N13 167.78(8) . . ?
N19 Fe1 N13 84.59(8) . . ?
N32 Fe2 O31 83.05(8) . . ?
N32 Fe2 N45 99.01(11) . . ?
O31 Fe2 N45 87.89(9) . . ?
N32 Fe2 N43 95.77(10) . . ?
O31 Fe2 N43 85.62(9) . . ?
N45 Fe2 N43 163.00(10) . . ?
N32 Fe2 N47 96.30(8) . . ?
O31 Fe2 N47 179.34(7) . . ?
N45 Fe2 N47 92.34(10) . . ?
N43 Fe2 N47 94.33(9) . . ?
N32 Fe2 N49 177.25(10) . . ?
O31 Fe2 N49 95.53(8) . . ?
N45 Fe2 N49 83.25(10) . . ?
N43 Fe2 N49 81.76(9) . . ?
N47 Fe2 N49 85.12(9) . . ?
C2 N2 C7 121.2(2) . . ?
C2 N2 Fe1 114.59(14) . . ?
C7 N2 Fe1 124.21(13) . . ?
C1 O1 Fe1 112.70(13) . . ?
O1 C1 C6 124.1(2) . . ?
O1 C1 C2 115.5(2) . . ?
C6 C1 C2 120.3(2) . . ?
N2 C2 C3 127.1(2) . . ?
N2 C2 C1 111.8(2) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 118.6(2) . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 C20 122.7(2) . . ?
C5 C4 C20 118.2(2) . . ?
C6 C5 C4 125.1(2) . . ?
C5 C6 C1 115.7(2) . . ?
C5 C6 C24 123.9(2) . . ?
C1 C6 C24 120.4(2) . . ?
C12 C7 C8 120.1(2) . . ?
C12 C7 N2 121.2(2) . . ?
C8 C7 N2 118.5(2) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 121.0(3) . . ?
C10 C11 C12 119.4(3) . . ?
C7 C12 C11 119.3(3) . . ?
C13 N13 Fe1 111.3(2) . . ?
N13 C13 C14 108.4(2) . . ?
N19 C14 C13 109.2(2) . . ?
C15 N15 Fe1 109.43(15) . . ?
N15 C15 C16 109.4(2) . . ?
N19 C16 C15 111.4(2) . . ?
C17 N17 Fe1 112.26(15) . . ?
N17 C17 C18 108.8(2) . . ?
N19 C18 C17 109.0(2) . . ?
C18 N19 C14 111.3(2) . . ?
C18 N19 C16 109.7(2) . . ?
C14 N19 C16 112.9(2) . . ?
C18 N19 Fe1 107.28(14) . . ?
C14 N19 Fe1 105.13(14) . . ?
C16 N19 Fe1 110.24(14) . . ?
C4 C20 C23 111.7(2) . . ?
C4 C20 C22 108.2(2) . . ?
C23 C20 C22 109.2(2) . . ?
C4 C20 C21 110.3(2) . . ?
C23 C20 C21 109.1(2) . . ?
C22 C20 C21 108.3(2) . . ?
C6 C24 C26 111.4(2) . . ?
C6 C24 C25 110.7(2) . . ?
C26 C24 C25 107.3(2) . . ?
C6 C24 C27 108.8(2) . . ?
C26 C24 C27 108.7(2) . . ?
C25 C24 C27 109.9(2) . . ?
C31 O31 Fe2 113.28(14) . . ?
O31 C31 C36 124.0(2) . . ?
O31 C31 C32 115.8(2) . . ?
C36 C31 C32 120.1(2) . . ?
C32 N32 C37 119.7(2) . . ?
C32 N32 Fe2 116.0(2) . . ?
C37 N32 Fe2 124.12(15) . . ?
N32 C32 C33 127.1(2) . . ?
N32 C32 C31 111.8(2) . . ?
C33 C32 C31 121.1(2) . . ?
C34 C33 C32 118.7(2) . . ?
C33 C34 C35 119.2(2) . . ?
C33 C34 C50 123.0(2) . . ?
C35 C34 C50 117.7(2) . . ?
C36 C35 C34 125.5(2) . . ?
C35 C36 C31 115.3(2) . . ?
C35 C36 C54 123.5(2) . . ?
C31 C36 C54 121.2(2) . . ?
C42 C37 C38 121.2(3) . . ?
C42 C37 N32 119.9(3) . . ?
C38 C37 N32 118.7(3) . . ?
C37 C38 C39 117.7(4) . . ?
C40 C39 C38 121.2(4) . . ?
C41 C40 C39 119.8(3) . . ?
C40 C41 C42 119.8(4) . . ?
C37 C42 C41 120.2(3) . . ?
C43 N43 Fe2 110.8(2) . . ?
N43 C43 C44 110.7(2) . . ?
N49 C44 C43 109.0(2) . . ?
C45 N45 Fe2 106.9(2) . . ?
N45 C45 C46 107.2(3) . . ?
C45 C46 N49 111.1(2) . . ?
C47 N47 Fe2 110.2(2) . . ?
N47 C47 C48 107.9(2) . . ?
N49 C48 C47 108.8(2) . . ?
C48 N49 C44 111.2(2) . . ?
C48 N49 C46 111.7(2) . . ?
C44 N49 C46 110.9(2) . . ?
C48 N49 Fe2 107.72(15) . . ?
C44 N49 Fe2 104.8(2) . . ?
C46 N49 Fe2 110.2(2) . . ?
C34 C50 C51 111.5(2) . . ?
C34 C50 C53 110.4(2) . . ?
C51 C50 C53 108.6(3) . . ?
C34 C50 C52 107.6(3) . . ?
C51 C50 C52 109.3(3) . . ?
C53 C50 C52 109.3(3) . . ?
C36 C54 C55 111.2(2) . . ?
C36 C54 C56 110.7(2) . . ?
C55 C54 C56 108.4(2) . . ?
C36 C54 C57 109.9(2) . . ?
C55 C54 C57 108.1(2) . . ?
C56 C54 C57 108.5(2) . . ?
O10 Cl1 O11 109.7(2) . . ?
O10 Cl1 O12 109.8(2) . . ?
O11 Cl1 O12 107.6(2) . . ?
O10 Cl1 O13 110.63(14) . . ?
O11 Cl1 O13 110.20(14) . . ?
O12 Cl1 O13 108.79(14) . . ?
O22 Cl2 O21 111.9(2) . . ?
O22 Cl2 O20 108.0(2) . . ?
O21 Cl2 O20 109.3(2) . . ?
O22 Cl2 O23 110.11(14) . . ?
O21 Cl2 O23 109.25(13) . . ?
O20 Cl2 O23 108.3(2) . . ?
O40 Cl4 O41 109.51(15) . . ?
O40 Cl4 O43 110.3(2) . . ?
O41 Cl4 O43 108.9(2) . . ?
O40 Cl4 O42 109.7(2) . . ?
O41 Cl4 O42 110.1(2) . . ?
O43 Cl4 O42 108.4(2) . . ?
O52 Cl5 O53 108.1(2) . . ?
O52 Cl5 O51 109.5(3) . . ?
O53 Cl5 O51 117.0(2) . . ?
O52 Cl5 O50 102.7(2) . . ?
O53 Cl5 O50 109.6(2) . . ?
O51 Cl5 O50 109.0(2) . . ?
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 1.859(2) . ?
Fe1 O1 1.9100(15) . ?
Fe1 N15 2.007(2) . ?
Fe1 N17 2.009(2) . ?
Fe1 N19 2.009(2) . ?
Fe1 N13 2.012(2) . ?
Fe2 N32 1.849(2) . ?
Fe2 O31 1.927(2) . ?
Fe2 N45 1.987(2) . ?
Fe2 N43 1.998(2) . ?
Fe2 N47 2.002(2) . ?
Fe2 N49 2.010(2) . ?
N2 C2 1.345(2) . ?
N2 C7 1.436(3) . ?
O1 C1 1.296(2) . ?
C1 C6 1.431(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.371(3) . ?
C4 C5 1.443(3) . ?
C4 C20 1.531(3) . ?
C5 C6 1.373(3) . ?
C6 C24 1.525(3) . ?
C7 C12 1.375(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.352(6) . ?
C10 C11 1.383(5) . ?
C11 C12 1.405(4) . ?
N13 C13 1.497(3) . ?
C13 C14 1.510(4) . ?
C14 N19 1.492(3) . ?
N15 C15 1.487(3) . ?
C15 C16 1.518(4) . ?
C16 N19 1.508(3) . ?
N17 C17 1.494(3) . ?
C17 C18 1.516(4) . ?
C18 N19 1.490(3) . ?
C20 C23 1.532(3) . ?
C20 C22 1.540(3) . ?
C20 C21 1.540(4) . ?
C24 C26 1.533(3) . ?
C24 C25 1.539(3) . ?
C24 C27 1.540(3) . ?
O31 C31 1.289(3) . ?
C31 C36 1.436(3) . ?
C31 C32 1.442(3) . ?
N32 C32 1.343(3) . ?
N32 C37 1.440(3) . ?
C32 C33 1.419(3) . ?
C33 C34 1.364(3) . ?
C34 C35 1.435(4) . ?
C34 C50 1.529(3) . ?
C35 C36 1.369(3) . ?
C36 C54 1.529(3) . ?
C37 C42 1.364(5) . ?
C37 C38 1.396(5) . ?
C38 C39 1.398(5) . ?
C39 C40 1.382(7) . ?
C40 C41 1.372(6) . ?
C41 C42 1.395(4) . ?
N43 C43 1.499(3) . ?
C43 C44 1.522(4) . ?
C44 N49 1.486(4) . ?
N45 C45 1.475(5) . ?
C45 C46 1.483(4) . ?
C46 N49 1.494(3) . ?
N47 C47 1.489(3) . ?
C47 C48 1.511(4) . ?
C48 N49 1.483(3) . ?
C50 C51 1.531(5) . ?
C50 C53 1.542(4) . ?
C50 C52 1.549(5) . ?
C54 C55 1.535(4) . ?
C54 C56 1.540(4) . ?
C54 C57 1.541(3) . ?
Cl1 O10 1.431(2) . ?
Cl1 O11 1.435(2) . ?
Cl1 O12 1.437(2) . ?
Cl1 O13 1.437(2) . ?
Cl2 O22 1.423(2) . ?
Cl2 O21 1.430(2) . ?
Cl2 O20 1.434(3) . ?
Cl2 O23 1.446(2) . ?
Cl4 O40 1.426(2) . ?
Cl4 O41 1.430(2) . ?
Cl4 O43 1.431(3) . ?
Cl4 O42 1.437(2) . ?
Cl5 O52 1.420(3) . ?
Cl5 O53 1.421(3) . ?
Cl5 O51 1.423(3) . ?
Cl5 O50 1.452(3) . ?
C80X O80X 1.455(6) . ?
C80 O80 1.422(6) . ?
