#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006411.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_7006411
loop_
_publ_author_name
'Elhaïk, Jérôme'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Structural diversity in iron(II) complexes of
 2,6-di(pyrazol-1-yl)pyridine and 2,6-di(3-methylpyrazol-1-yl)pyridine.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              823
_journal_page_last               830
_journal_paper_doi               10.1039/b510370c
_journal_year                    2006
_chemical_formula_moiety         'C26 H26 Fe N10, 2[Cl O4], C3 H6 O'
_chemical_formula_sum            'C29 H32 Cl2 Fe N10 O9'
_chemical_formula_weight         791.40
_chemical_name_systematic
;
Bis[2,6-(3-methylpyrazol-1-yl)pyridine]iron(II) diperchlorate acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.0868(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.1702(4)
_cell_length_b                   11.1910(2)
_cell_length_c                   28.3275(5)
_cell_measurement_reflns_used    27294
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.08
_cell_volume                     7021.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector scans'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27294
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1220P)²+7.6011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                5668
_reflns_number_total             7625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510370c.txt
_cod_data_source_block           je34b200
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.59285(2) 0.32527(4) 0.639891(16) 0.03775(19) Uani 1 1 d . . .
N2 N 0.60373(12) 0.4801(2) 0.68265(10) 0.0418(6) Uani 1 1 d . . .
C3 C 0.55545(15) 0.5376(3) 0.68864(12) 0.0438(7) Uani 1 1 d . . .
C4 C 0.56090(18) 0.6390(3) 0.71731(14) 0.0529(9) Uani 1 1 d . . .
H4 H 0.5262 0.6797 0.7205 0.063 Uiso 1 1 calc R . .
C5 C 0.6181(2) 0.6792(3) 0.74115(15) 0.0570(10) Uani 1 1 d . . .
H5 H 0.6230 0.7474 0.7619 0.068 Uiso 1 1 calc R . .
C6 C 0.66920(17) 0.6216(3) 0.73538(13) 0.0509(8) Uani 1 1 d . . .
H6 H 0.7089 0.6484 0.7519 0.061 Uiso 1 1 calc R . .
C7 C 0.65876(15) 0.5238(3) 0.70437(12) 0.0448(8) Uani 1 1 d . . .
N8 N 0.50127(13) 0.4826(3) 0.66356(11) 0.0467(7) Uani 1 1 d . . .
N9 N 0.50290(12) 0.3800(3) 0.63783(11) 0.0480(7) Uani 1 1 d . . .
C10 C 0.44557(17) 0.3465(4) 0.61868(16) 0.0574(10) Uani 1 1 d . . .
C11 C 0.40756(18) 0.4296(4) 0.63225(16) 0.0641(11) Uani 1 1 d . . .
H11 H 0.3647 0.4265 0.6234 0.077 Uiso 1 1 calc R . .
C12 C 0.44292(16) 0.5138(4) 0.65988(15) 0.0581(10) Uani 1 1 d . . .
H12 H 0.4301 0.5818 0.6742 0.070 Uiso 1 1 calc R . .
C13 C 0.4303(2) 0.2364(4) 0.5885(2) 0.0785(14) Uani 1 1 d . . .
H13A H 0.4591 0.2258 0.5695 0.118 Uiso 1 1 calc R . .
H13B H 0.3894 0.2432 0.5659 0.118 Uiso 1 1 calc R . .
H13C H 0.4325 0.1674 0.6103 0.118 Uiso 1 1 calc R . .
N14 N 0.70415(12) 0.4616(3) 0.69131(10) 0.0453(6) Uani 1 1 d . . .
N15 N 0.68824(14) 0.3607(3) 0.66253(11) 0.0478(7) Uani 1 1 d . . .
C16 C 0.73918(18) 0.3255(3) 0.65382(14) 0.0522(9) Uani 1 1 d . . .
C17 C 0.78634(18) 0.4035(4) 0.67601(15) 0.0605(10) Uani 1 1 d . . .
H17 H 0.8269 0.3982 0.6750 0.073 Uiso 1 1 calc R . .
C18 C 0.76287(16) 0.4886(4) 0.69929(14) 0.0542(9) Uani 1 1 d . . .
H18 H 0.7839 0.5545 0.7177 0.065 Uiso 1 1 calc R . .
C19 C 0.7415(2) 0.2197(4) 0.62340(17) 0.0677(11) Uani 1 1 d . . .
H19A H 0.7395 0.1470 0.6422 0.102 Uiso 1 1 calc R . .
H19B H 0.7793 0.2203 0.6145 0.102 Uiso 1 1 calc R . .
H19C H 0.7072 0.2214 0.5933 0.102 Uiso 1 1 calc R . .
N20 N 0.58414(13) 0.1766(2) 0.59393(10) 0.0398(6) Uani 1 1 d . . .
C21 C 0.58356(17) 0.1894(3) 0.54698(12) 0.0456(8) Uani 1 1 d . . .
C22 C 0.5824(2) 0.0938(4) 0.51589(14) 0.0591(10) Uani 1 1 d . . .
H22 H 0.5811 0.1048 0.4823 0.071 Uiso 1 1 calc R . .
C23 C 0.5834(2) -0.0191(4) 0.53631(16) 0.0682(12) Uani 1 1 d . . .
H23 H 0.5836 -0.0873 0.5164 0.082 Uiso 1 1 calc R . .
C24 C 0.58416(19) -0.0352(3) 0.58514(15) 0.0579(9) Uani 1 1 d . . .
H24 H 0.5842 -0.1125 0.5990 0.069 Uiso 1 1 calc R . .
C25 C 0.58476(16) 0.0665(3) 0.61239(13) 0.0449(7) Uani 1 1 d . . .
N26 N 0.58463(13) 0.0676(2) 0.66181(10) 0.0445(6) Uani 1 1 d . . .
N27 N 0.58788(13) 0.1750(2) 0.68520(10) 0.0434(6) Uani 1 1 d . . .
C28 C 0.58306(16) 0.1478(4) 0.73021(13) 0.0511(9) Uani 1 1 d . . .
C29 C 0.57658(18) 0.0247(4) 0.73454(14) 0.0608(10) Uani 1 1 d . . .
H29 H 0.5722 -0.0170 0.7625 0.073 Uiso 1 1 calc R . .
C30 C 0.57785(19) -0.0237(4) 0.69101(15) 0.0593(10) Uani 1 1 d . . .
H30 H 0.5746 -0.1061 0.6826 0.071 Uiso 1 1 calc R . .
C31 C 0.58457(19) 0.2435(4) 0.76720(14) 0.0648(11) Uani 1 1 d . . .
H31A H 0.6265 0.2599 0.7861 0.097 Uiso 1 1 calc R . .
H31B H 0.5621 0.2171 0.7897 0.097 Uiso 1 1 calc R . .
H31C H 0.5661 0.3163 0.7501 0.097 Uiso 1 1 calc R . .
N32 N 0.58335(14) 0.3095(3) 0.53302(10) 0.0470(7) Uani 1 1 d . . .
N33 N 0.58300(13) 0.3964(2) 0.56668(10) 0.0426(6) Uani 1 1 d . . .
C34 C 0.58276(16) 0.4999(3) 0.54377(13) 0.0499(8) Uani 1 1 d . . .
C35 C 0.5830(2) 0.4792(4) 0.49518(14) 0.0645(11) Uani 1 1 d . . .
H35 H 0.5830 0.5382 0.4711 0.077 Uiso 1 1 calc R . .
C36 C 0.5831(2) 0.3591(4) 0.48890(14) 0.0629(11) Uani 1 1 d . . .
H36 H 0.5831 0.3176 0.4596 0.076 Uiso 1 1 calc R . .
C37 C 0.5824(2) 0.6160(3) 0.56860(16) 0.0646(11) Uani 1 1 d . . .
H37A H 0.5458 0.6224 0.5790 0.097 Uiso 1 1 calc R . .
H37B H 0.5832 0.6811 0.5457 0.097 Uiso 1 1 calc R . .
H37C H 0.6180 0.6216 0.5976 0.097 Uiso 1 1 calc R . .
Cl38A Cl 0.76031(11) 0.3424(2) 0.82495(9) 0.0488(7) Uiso 0.50 1 d PD A 1
O39A O 0.7268(5) 0.2958(12) 0.7806(3) 0.060(4) Uiso 0.50 1 d PD A 1
O40A O 0.7922(4) 0.4563(7) 0.8129(3) 0.069(2) Uiso 0.50 1 d PD A 1
O41A O 0.7284(3) 0.4033(7) 0.8565(3) 0.079(2) Uiso 0.50 1 d PD A 1
O42A O 0.8058(3) 0.2694(7) 0.8531(3) 0.076(2) Uiso 0.50 1 d PD A 1
Cl38B Cl 0.76513(11) 0.3697(2) 0.82757(9) 0.0488(7) Uiso 0.50 1 d PD B 2
O39B O 0.7279(7) 0.3062(15) 0.7818(5) 0.095(7) Uiso 0.50 1 d PD B 2
O40B O 0.7796(4) 0.4773(7) 0.8159(4) 0.087(3) Uiso 0.50 1 d PD B 2
O41B O 0.7270(4) 0.3471(8) 0.8595(3) 0.095(3) Uiso 0.50 1 d PD B 2
O42B O 0.8187(3) 0.2922(7) 0.8463(3) 0.076(2) Uiso 0.50 1 d PD B 2
Cl43A Cl 0.9236(2) 0.3427(6) 0.62606(17) 0.0428(13) Uiso 0.35 1 d PD C 1
O44A O 0.8730(5) 0.2967(12) 0.5940(4) 0.050(3) Uiso 0.35 1 d PD C 1
O45A O 0.9355(7) 0.3015(13) 0.6785(4) 0.053(4) Uiso 0.35 1 d PD C 1
O46A O 0.9795(4) 0.3203(8) 0.6137(3) 0.051(2) Uiso 0.35 1 d PD C 1
O47A O 0.9200(6) 0.4712(8) 0.6300(5) 0.085(3) Uiso 0.35 1 d PD C 1
Cl43B Cl 0.9336(3) 0.3324(5) 0.62975(19) 0.0427(13) Uiso 0.35 1 d PD D 2
O44B O 0.8778(5) 0.2740(10) 0.6030(4) 0.071(4) Uiso 0.35 1 d PD D 2
O45B O 0.9400(4) 0.3314(8) 0.6804(3) 0.038(2) Uiso 0.35 1 d PD D 2
O46B O 0.9867(4) 0.2735(9) 0.6217(3) 0.043(3) Uiso 0.35 1 d PD D 2
O47B O 0.9354(4) 0.4568(7) 0.6143(3) 0.062(2) Uiso 0.35 1 d PD D 2
Cl43C Cl 0.9346(3) 0.3580(5) 0.63166(18) 0.0422(13) Uiso 0.30 1 d PD E 3
O44C O 0.8764(4) 0.3405(9) 0.5916(4) 0.057(3) Uiso 0.30 1 d PD E 3
O45C O 0.9217(6) 0.3014(13) 0.6736(4) 0.053(4) Uiso 0.30 1 d PD E 3
O46C O 0.9731(5) 0.2778(11) 0.6130(4) 0.039(3) Uiso 0.30 1 d PD E 3
O47C O 0.9474(6) 0.4756(8) 0.6386(5) 0.078(3) Uiso 0.30 1 d PD E 3
C48A C 0.7613(6) 0.6166(13) 0.5711(4) 0.095(4) Uiso 0.50 1 d PD F 1
H48A H 0.7321 0.6033 0.5895 0.143 Uiso 0.50 1 calc PR F 1
H48B H 0.7806 0.6948 0.5799 0.143 Uiso 0.50 1 calc PR F 1
H48C H 0.7922 0.5539 0.5794 0.143 Uiso 0.50 1 calc PR F 1
C49A C 0.7299(4) 0.6133(10) 0.5175(4) 0.067(3) Uiso 0.50 1 d PD F 1
C50A C 0.7588(7) 0.5464(15) 0.4843(5) 0.127(5) Uiso 0.50 1 d PD F 1
H50A H 0.7841 0.6012 0.4721 0.191 Uiso 0.50 1 calc PR F 1
H50B H 0.7273 0.5131 0.4563 0.191 Uiso 0.50 1 calc PR F 1
H50C H 0.7837 0.4814 0.5028 0.191 Uiso 0.50 1 calc PR F 1
O51A O 0.6871(4) 0.6865(8) 0.5036(3) 0.096(3) Uiso 0.50 1 d PD F 1
C48B C 0.7564(7) 0.5697(14) 0.5639(4) 0.108(5) Uiso 0.50 1 d PD G 2
H48D H 0.7270 0.6068 0.5781 0.161 Uiso 0.50 1 calc PR G 2
H48E H 0.7943 0.6146 0.5740 0.161 Uiso 0.50 1 calc PR G 2
H48F H 0.7637 0.4871 0.5756 0.161 Uiso 0.50 1 calc PR G 2
C49B C 0.7321(7) 0.5704(14) 0.5087(5) 0.109(5) Uiso 0.50 1 d PD G 2
C50B C 0.7464(9) 0.4668(16) 0.4813(6) 0.167(8) Uiso 0.50 1 d PD G 2
H50D H 0.7357 0.4861 0.4460 0.250 Uiso 0.50 1 calc PR G 2
H50E H 0.7232 0.3970 0.4861 0.250 Uiso 0.50 1 calc PR G 2
H50F H 0.7896 0.4490 0.4936 0.250 Uiso 0.50 1 calc PR G 2
O51B O 0.6914(4) 0.6412(8) 0.4886(3) 0.090(2) Uiso 0.50 1 d PD G 2
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
N20 Fe1 N2 176.29(10) . . ?
N20 Fe1 N27 74.63(11) . . ?
N2 Fe1 N27 108.86(11) . . ?
N20 Fe1 N15 103.64(11) . . ?
N2 Fe1 N15 74.65(11) . . ?
N27 Fe1 N15 101.42(11) . . ?
N20 Fe1 N9 107.10(12) . . ?
N2 Fe1 N9 74.40(11) . . ?
N27 Fe1 N9 91.00(11) . . ?
N15 Fe1 N9 148.93(12) . . ?
N20 Fe1 N33 74.47(10) . . ?
N2 Fe1 N33 102.19(10) . . ?
N27 Fe1 N33 148.51(11) . . ?
N15 Fe1 N33 91.58(11) . . ?
N9 Fe1 N33 92.33(11) . . ?
C7 N2 C3 119.0(3) . . ?
C7 N2 Fe1 120.5(2) . . ?
C3 N2 Fe1 120.5(2) . . ?
N2 C3 C4 122.2(3) . . ?
N2 C3 N8 112.6(3) . . ?
C4 C3 N8 125.3(3) . . ?
C5 C4 C3 117.9(3) . . ?
C4 C5 C6 121.2(4) . . ?
C7 C6 C5 116.3(3) . . ?
N2 C7 C6 123.3(3) . . ?
N2 C7 N14 112.7(3) . . ?
C6 C7 N14 123.9(3) . . ?
N9 N8 C12 110.8(3) . . ?
N9 N8 C3 118.8(3) . . ?
C12 N8 C3 130.4(3) . . ?
C10 N9 N8 105.8(3) . . ?
C10 N9 Fe1 140.5(3) . . ?
N8 N9 Fe1 113.7(2) . . ?
N9 C10 C11 109.4(4) . . ?
N9 C10 C13 120.6(4) . . ?
C11 C10 C13 130.1(4) . . ?
C12 C11 C10 107.4(3) . . ?
C11 C12 N8 106.6(4) . . ?
C18 N14 N15 111.4(3) . . ?
C18 N14 C7 130.2(3) . . ?
N15 N14 C7 118.2(3) . . ?
C16 N15 N14 104.7(3) . . ?
C16 N15 Fe1 141.1(3) . . ?
N14 N15 Fe1 113.6(2) . . ?
N15 C16 C17 110.5(3) . . ?
N15 C16 C19 122.1(4) . . ?
C17 C16 C19 127.4(4) . . ?
C18 C17 C16 106.6(3) . . ?
N14 C18 C17 106.8(4) . . ?
C21 N20 C25 119.0(3) . . ?
C21 N20 Fe1 120.5(2) . . ?
C25 N20 Fe1 120.2(2) . . ?
N20 C21 C22 123.1(3) . . ?
N20 C21 N32 112.5(3) . . ?
C22 C21 N32 124.4(3) . . ?
C21 C22 C23 116.4(3) . . ?
C22 C23 C24 121.7(4) . . ?
C25 C24 C23 116.6(4) . . ?
N20 C25 C24 123.1(3) . . ?
N20 C25 N26 112.3(3) . . ?
C24 C25 N26 124.5(3) . . ?
C30 N26 N27 111.6(3) . . ?
C30 N26 C25 129.7(3) . . ?
N27 N26 C25 118.5(3) . . ?
C28 N27 N26 104.7(3) . . ?
C28 N27 Fe1 141.2(3) . . ?
N26 N27 Fe1 113.97(19) . . ?
N27 C28 C29 110.3(3) . . ?
N27 C28 C31 120.8(4) . . ?
C29 C28 C31 128.9(3) . . ?
C30 C29 C28 106.4(3) . . ?
N26 C30 C29 107.0(4) . . ?
N33 N32 C36 110.6(3) . . ?
N33 N32 C21 119.1(3) . . ?
C36 N32 C21 130.3(3) . . ?
C34 N33 N32 106.3(3) . . ?
C34 N33 Fe1 140.5(2) . . ?
N32 N33 Fe1 112.7(2) . . ?
N33 C34 C35 109.6(3) . . ?
N33 C34 C37 122.3(3) . . ?
C35 C34 C37 128.1(3) . . ?
C36 C35 C34 107.1(3) . . ?
C35 C36 N32 106.4(4) . . ?
O39A Cl38A O42A 115.7(6) . . ?
O39A Cl38A O41A 118.6(6) . . ?
O42A Cl38A O41A 110.7(5) . . ?
O39A Cl38A O40A 106.7(6) . . ?
O42A Cl38A O40A 106.2(5) . . ?
O41A Cl38A O40A 96.2(5) . . ?
O40B Cl38B O41B 123.9(6) . . ?
O40B Cl38B O42B 112.1(6) . . ?
O41B Cl38B O42B 105.9(5) . . ?
O40B Cl38B O39B 109.8(8) . . ?
O41B Cl38B O39B 98.8(8) . . ?
O42B Cl38B O39B 103.9(7) . . ?
O44A Cl43A O47A 111.8(8) . . ?
O44A Cl43A O46A 115.3(7) . . ?
O47A Cl43A O46A 105.4(7) . . ?
O44A Cl43A O45A 114.7(8) . . ?
O47A Cl43A O45A 103.2(8) . . ?
O46A Cl43A O45A 105.4(7) . . ?
O45B Cl43B O44B 110.0(7) . . ?
O45B Cl43B O47B 108.1(6) . . ?
O44B Cl43B O47B 111.8(7) . . ?
O45B Cl43B O46B 108.3(6) . . ?
O44B Cl43B O46B 112.0(8) . . ?
O47B Cl43B O46B 106.4(6) . . ?
O47C Cl43C O45C 113.3(8) . . ?
O47C Cl43C O46C 121.1(8) . . ?
O45C Cl43C O46C 108.7(8) . . ?
O47C Cl43C O44C 110.3(8) . . ?
O45C Cl43C O44C 101.9(7) . . ?
O46C Cl43C O44C 98.9(7) . . ?
O51A C49A C48A 114.4(10) . . ?
O51A C49A C50A 125.5(10) . . ?
C48A C49A C50A 118.6(10) . . ?
O51B C49B C50B 121.0(13) . . ?
O51B C49B C48B 119.2(13) . . ?
C50B C49B C48B 117.9(12) . . ?
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 N20 2.086(3) . ?
Fe1 N2 2.087(3) . ?
Fe1 N27 2.139(3) . ?
Fe1 N15 2.150(3) . ?
Fe1 N9 2.156(3) . ?
Fe1 N33 2.170(3) . ?
N2 C7 1.335(4) . ?
N2 C3 1.344(4) . ?
C3 C4 1.380(5) . ?
C3 N8 1.391(4) . ?
C4 C5 1.374(6) . ?
C5 C6 1.400(5) . ?
C6 C7 1.380(5) . ?
C7 N14 1.399(4) . ?
N8 N9 1.367(4) . ?
N8 C12 1.370(4) . ?
N9 C10 1.332(5) . ?
C10 C11 1.410(6) . ?
C10 C13 1.482(6) . ?
C11 C12 1.339(6) . ?
N14 C18 1.346(5) . ?
N14 N15 1.378(4) . ?
N15 C16 1.334(4) . ?
C16 C17 1.396(6) . ?
C16 C19 1.474(6) . ?
C17 C18 1.360(5) . ?
N20 C21 1.334(4) . ?
N20 C25 1.337(4) . ?
C21 C22 1.381(5) . ?
C21 N32 1.401(4) . ?
C22 C23 1.388(6) . ?
C23 C24 1.390(6) . ?
C24 C25 1.373(5) . ?
C25 N26 1.401(4) . ?
N26 C30 1.353(4) . ?
N26 N27 1.363(4) . ?
N27 C28 1.347(4) . ?
C28 C29 1.396(6) . ?
C28 C31 1.491(6) . ?
C29 C30 1.355(6) . ?
N32 N33 1.363(4) . ?
N32 C36 1.366(4) . ?
N33 C34 1.327(4) . ?
C34 C35 1.397(5) . ?
C34 C37 1.479(6) . ?
C35 C36 1.356(6) . ?
Cl38A O39A 1.372(8) . ?
Cl38A O42A 1.384(7) . ?
Cl38A O41A 1.484(7) . ?
Cl38A O40A 1.560(7) . ?
Cl38B O40B 1.319(8) . ?
Cl38B O41B 1.459(8) . ?
Cl38B O42B 1.479(7) . ?
Cl38B O39B 1.508(10) . ?
Cl43A O44A 1.356(10) . ?
Cl43A O47A 1.446(11) . ?
Cl43A O46A 1.459(8) . ?
Cl43A O45A 1.501(10) . ?
Cl43B O45B 1.400(8) . ?
Cl43B O44B 1.449(11) . ?
Cl43B O47B 1.464(8) . ?
Cl43B O46B 1.471(8) . ?
Cl43C O47C 1.351(10) . ?
Cl43C O45C 1.452(10) . ?
Cl43C O46C 1.470(10) . ?
Cl43C O44C 1.497(10) . ?
C48A C49A 1.478(13) . ?
C49A O51A 1.257(12) . ?
C49A C50A 1.506(14) . ?
C48B C49B 1.497(14) . ?
C49B O51B 1.236(14) . ?
C49B C50B 1.487(16) . ?
