#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:53:29 +0100 (vie 25 de mar de 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006412.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_7006412
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                 106.3318(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8777(2)
_cell_length_b                   11.0240(1)
_cell_length_c                   28.3914(3)
_cell_measurement_reflns_used    48139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.07
_cell_volume                     6871.49(12)
_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      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48139
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.609
_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            'Dark brown'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0621
_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)+(0.1040P)²+14.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                6294
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510370c.txt
_cod_data_source_block           je34b
_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_cell_volume        6871.48(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006412
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 0.59090(2) 0.31997(4) 0.637250(16) 0.03197(17) Uani 1 1 d . . .
N2 N 0.59832(12) 0.4637(3) 0.67749(10) 0.0376(6) Uani 1 1 d . . .
C3 C 0.54855(15) 0.5195(3) 0.68248(12) 0.0411(8) Uani 1 1 d . . .
C4 C 0.55160(18) 0.6201(4) 0.71155(14) 0.0493(9) Uani 1 1 d . . .
H4 H 0.5158 0.6601 0.7140 0.059 Uiso 1 1 calc R . .
C5 C 0.6088(2) 0.6608(4) 0.73711(14) 0.0516(9) Uani 1 1 d . . .
H5 H 0.6122 0.7282 0.7586 0.062 Uiso 1 1 calc R . .
C6 C 0.66156(18) 0.6055(3) 0.73229(13) 0.0454(8) Uani 1 1 d . . .
H6 H 0.7010 0.6338 0.7495 0.054 Uiso 1 1 calc R . .
C7 C 0.65320(15) 0.5070(3) 0.70089(12) 0.0393(7) Uani 1 1 d . . .
N8 N 0.49541(13) 0.4605(3) 0.65520(11) 0.0472(7) Uani 1 1 d . . .
N9 N 0.50246(13) 0.3580(3) 0.62939(11) 0.0430(7) Uani 1 1 d . . .
C10 C 0.44626(17) 0.3185(4) 0.60741(15) 0.0530(10) Uani 1 1 d . . .
C11 C 0.40343(18) 0.3962(5) 0.61877(16) 0.0648(13) Uani 1 1 d . . .
H11 H 0.3604 0.3888 0.6075 0.078 Uiso 1 1 calc R . .
C12 C 0.43500(18) 0.4836(5) 0.64881(15) 0.0596(12) Uani 1 1 d . . .
H12 H 0.4183 0.5486 0.6628 0.072 Uiso 1 1 calc R . .
C13 C 0.4357(2) 0.2088(4) 0.57525(19) 0.0715(14) Uani 1 1 d . . .
H13A H 0.4535 0.2217 0.5480 0.107 Uiso 1 1 calc R . .
H13B H 0.3918 0.1945 0.5622 0.107 Uiso 1 1 calc R . .
H13C H 0.4549 0.1382 0.5944 0.107 Uiso 1 1 calc R . .
N14 N 0.69934(12) 0.4436(3) 0.68845(10) 0.0397(6) Uani 1 1 d . . .
N15 N 0.68246(13) 0.3426(3) 0.65862(10) 0.0393(6) Uani 1 1 d . . .
C16 C 0.73436(17) 0.3029(4) 0.65089(14) 0.0457(8) Uani 1 1 d . . .
C17 C 0.78307(17) 0.3783(4) 0.67516(14) 0.0514(9) Uani 1 1 d . . .
H17 H 0.8244 0.3696 0.6752 0.062 Uiso 1 1 calc R . .
C18 C 0.75994(16) 0.4665(4) 0.69866(13) 0.0470(8) Uani 1 1 d . . .
H18 H 0.7818 0.5307 0.7182 0.056 Uiso 1 1 calc R . .
C19 C 0.7367(2) 0.1960(4) 0.61942(17) 0.0577(10) Uani 1 1 d . . .
H19A H 0.7218 0.1241 0.6327 0.087 Uiso 1 1 calc R . .
H19B H 0.7789 0.1823 0.6189 0.087 Uiso 1 1 calc R . .
H19C H 0.7112 0.2112 0.5860 0.087 Uiso 1 1 calc R . .
N20 N 0.58627(12) 0.1760(2) 0.59679(10) 0.0348(6) Uani 1 1 d . . .
C21 C 0.58486(16) 0.1863(3) 0.54952(12) 0.0392(7) Uani 1 1 d . . .
C22 C 0.5852(2) 0.0875(4) 0.52004(14) 0.0504(9) Uani 1 1 d . . .
H22 H 0.5845 0.0964 0.4866 0.060 Uiso 1 1 calc R . .
C23 C 0.5868(2) -0.0261(4) 0.54164(15) 0.0562(10) Uani 1 1 d . . .
H23 H 0.5869 -0.0967 0.5225 0.067 Uiso 1 1 calc R . .
C24 C 0.58805(19) -0.0389(4) 0.59074(15) 0.0501(9) Uani 1 1 d . . .
H24 H 0.5894 -0.1165 0.6056 0.060 Uiso 1 1 calc R . .
C25 C 0.58724(16) 0.0661(3) 0.61671(12) 0.0401(7) Uani 1 1 d . . .
N26 N 0.58739(14) 0.0729(3) 0.66552(10) 0.0415(6) Uani 1 1 d . . .
N27 N 0.58905(13) 0.1869(3) 0.68620(10) 0.0381(6) Uani 1 1 d . . .
C28 C 0.58464(16) 0.1686(4) 0.73173(13) 0.0463(9) Uani 1 1 d . . .
C29 C 0.58056(18) 0.0427(4) 0.73971(14) 0.0562(10) Uani 1 1 d . . .
H29 H 0.5773 0.0051 0.7690 0.067 Uiso 1 1 calc R . .
C30 C 0.58224(19) -0.0145(4) 0.69762(15) 0.0550(10) Uani 1 1 d . . .
H30 H 0.5802 -0.0995 0.6919 0.066 Uiso 1 1 calc R . .
C31 C 0.58418(18) 0.2687(4) 0.76647(14) 0.0554(10) Uani 1 1 d . . .
H31A H 0.6261 0.2939 0.7826 0.083 Uiso 1 1 calc R . .
H31B H 0.5648 0.2409 0.7912 0.083 Uiso 1 1 calc R . .
H31C H 0.5613 0.3376 0.7485 0.083 Uiso 1 1 calc R . .
N32 N 0.58450(14) 0.3081(3) 0.53568(10) 0.0379(6) Uani 1 1 d . . .
N33 N 0.58563(12) 0.3948(2) 0.57060(9) 0.0344(6) Uani 1 1 d . . .
C34 C 0.58393(15) 0.5008(3) 0.54805(12) 0.0393(7) Uani 1 1 d . . .
C35 C 0.58180(18) 0.4817(3) 0.49847(13) 0.0460(8) Uani 1 1 d . . .
H35 H 0.5805 0.5426 0.4745 0.055 Uiso 1 1 calc R . .
C36 C 0.58197(18) 0.3604(4) 0.49152(12) 0.0463(8) Uani 1 1 d . . .
H36 H 0.5806 0.3195 0.4618 0.056 Uiso 1 1 calc R . .
C37 C 0.5840(2) 0.6195(3) 0.57374(14) 0.0494(9) Uani 1 1 d . . .
H37A H 0.5448 0.6307 0.5808 0.074 Uiso 1 1 calc R . .
H37B H 0.5904 0.6857 0.5527 0.074 Uiso 1 1 calc R . .
H37C H 0.6168 0.6198 0.6046 0.074 Uiso 1 1 calc R . .
Cl38A Cl 0.75972(10) 0.3321(2) 0.82194(8) 0.0379(6) Uiso 0.50 1 d PD A 1
O39A O 0.7276(4) 0.2719(8) 0.7791(3) 0.051(3) Uiso 0.50 1 d PD A 1
O40A O 0.7903(4) 0.4456(7) 0.8103(3) 0.056(2) Uiso 0.50 1 d PD A 1
O41A O 0.7190(3) 0.3889(7) 0.8492(3) 0.0595(18) Uiso 0.50 1 d PD A 1
O42A O 0.8053(3) 0.2628(6) 0.8525(3) 0.061(2) Uiso 0.50 1 d PD A 1
Cl38B Cl 0.76249(11) 0.3591(2) 0.82459(9) 0.0424(7) Uiso 0.50 1 d PD B 2
O39B O 0.7274(4) 0.2953(8) 0.7788(3) 0.056(3) Uiso 0.50 1 d PD B 2
O40B O 0.7794(4) 0.4690(7) 0.8108(3) 0.061(2) Uiso 0.50 1 d PD B 2
O41B O 0.7275(4) 0.3481(7) 0.8578(3) 0.070(2) Uiso 0.50 1 d PD B 2
O42B O 0.8177(3) 0.2809(7) 0.8440(3) 0.068(2) Uiso 0.50 1 d PD B 2
Cl43A Cl 0.9233(2) 0.3476(5) 0.62565(15) 0.0361(11) Uiso 0.35 1 d PD C 1
O44A O 0.8733(4) 0.3223(11) 0.5873(3) 0.045(2) Uiso 0.35 1 d PD C 1
O45A O 0.9156(5) 0.2639(10) 0.6641(4) 0.060(4) Uiso 0.35 1 d PD C 1
O46A O 0.9789(4) 0.3215(8) 0.6128(3) 0.044(2) Uiso 0.35 1 d PD C 1
O47A O 0.9291(6) 0.4691(8) 0.6436(5) 0.075(3) Uiso 0.35 1 d PD C 1
Cl43B Cl 0.9290(2) 0.3239(3) 0.62806(14) 0.0348(10) Uiso 0.35 1 d PD D 2
O44B O 0.8750(4) 0.2787(9) 0.5969(3) 0.062(3) Uiso 0.35 1 d PD D 2
O45B O 0.9350(4) 0.3150(8) 0.6787(3) 0.041(2) Uiso 0.35 1 d PD D 2
O46B O 0.9884(4) 0.2831(10) 0.6217(3) 0.041(3) Uiso 0.35 1 d PD D 2
O47B O 0.9299(6) 0.4602(9) 0.6202(5) 0.091(4) Uiso 0.35 1 d PD D 2
Cl43C Cl 0.93662(19) 0.3522(5) 0.63192(13) 0.0292(9) Uiso 0.30 1 d PD E 3
O44C O 0.8811(5) 0.3585(11) 0.5889(4) 0.055(3) Uiso 0.30 1 d PD E 3
O45C O 0.9237(6) 0.2847(12) 0.6726(4) 0.036(3) Uiso 0.30 1 d PD E 3
O46C O 0.9749(5) 0.2714(9) 0.6123(4) 0.032(2) Uiso 0.30 1 d PD E 3
O47C O 0.9530(6) 0.4670(8) 0.6454(4) 0.062(3) Uiso 0.30 1 d PD E 3
C48A C 0.7593(7) 0.6123(15) 0.5715(4) 0.059(3) Uiso 0.40 1 d PD F 1
H48A H 0.7527 0.6949 0.5817 0.089 Uiso 0.40 1 calc PR F 1
H48B H 0.8031 0.5966 0.5788 0.089 Uiso 0.40 1 calc PR F 1
H48C H 0.7411 0.5541 0.5893 0.089 Uiso 0.40 1 calc PR F 1
C49A C 0.7298(13) 0.599(3) 0.5167(6) 0.056(8) Uiso 0.40 1 d PD F 1
C50A C 0.7661(8) 0.5383(16) 0.4871(6) 0.079(5) Uiso 0.40 1 d PD F 1
H50A H 0.7406 0.5275 0.4533 0.119 Uiso 0.40 1 calc PR F 1
H50B H 0.7801 0.4590 0.5015 0.119 Uiso 0.40 1 calc PR F 1
H50C H 0.8014 0.5889 0.4871 0.119 Uiso 0.40 1 calc PR F 1
O51A O 0.6876(6) 0.6673(13) 0.4971(5) 0.047(3) Uiso 0.40 1 d PD F 1
C48B C 0.7479(7) 0.5724(16) 0.5700(4) 0.057(3) Uiso 0.40 1 d PD G 2
H48D H 0.7278 0.6210 0.5898 0.085 Uiso 0.40 1 calc PR G 2
H48E H 0.7922 0.5817 0.5827 0.085 Uiso 0.40 1 calc PR G 2
H48F H 0.7370 0.4868 0.5716 0.085 Uiso 0.40 1 calc PR G 2
C49B C 0.7277(9) 0.6146(19) 0.5177(5) 0.044(6) Uiso 0.40 1 d PD G 2
C50B C 0.7472(8) 0.5298(15) 0.4823(5) 0.066(4) Uiso 0.40 1 d PD G 2
H50D H 0.7110 0.5009 0.4573 0.099 Uiso 0.40 1 calc PR G 2
H50E H 0.7693 0.4604 0.5005 0.099 Uiso 0.40 1 calc PR G 2
H50F H 0.7737 0.5738 0.4664 0.099 Uiso 0.40 1 calc PR G 2
O51B O 0.6871(5) 0.6918(10) 0.5052(4) 0.060(4) Uiso 0.40 1 d PD G 2
C48C C 0.765(2) 0.575(4) 0.5653(9) 0.093(14) Uiso 0.20 1 d PD H 3
H48G H 0.7491 0.6423 0.5807 0.139 Uiso 0.20 1 calc PR H 3
H48H H 0.8084 0.5856 0.5698 0.139 Uiso 0.20 1 calc PR H 3
H48I H 0.7577 0.4982 0.5804 0.139 Uiso 0.20 1 calc PR H 3
C49C C 0.732(2) 0.572(3) 0.5112(10) 0.080(13) Uiso 0.20 1 d PD H 3
C50C C 0.7429(14) 0.465(2) 0.4825(10) 0.081(8) Uiso 0.20 1 d PD H 3
H50G H 0.7038 0.4311 0.4636 0.121 Uiso 0.20 1 calc PR H 3
H50H H 0.7661 0.4037 0.5050 0.121 Uiso 0.20 1 calc PR H 3
H50I H 0.7660 0.4912 0.4600 0.121 Uiso 0.20 1 calc PR H 3
O51C O 0.6956(14) 0.652(3) 0.4912(10) 0.093(13) Uiso 0.20 1 d PD H 3
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
N2 Fe1 N20 178.08(12) . . ?
N2 Fe1 N9 79.25(12) . . ?
N20 Fe1 N9 102.60(12) . . ?
N2 Fe1 N15 79.07(12) . . ?
N20 Fe1 N15 99.06(12) . . ?
N9 Fe1 N15 158.19(13) . . ?
N2 Fe1 N27 101.71(11) . . ?
N20 Fe1 N27 78.84(11) . . ?
N9 Fe1 N27 90.73(11) . . ?
N15 Fe1 N27 95.91(11) . . ?
N2 Fe1 N33 100.94(11) . . ?
N20 Fe1 N33 78.61(11) . . ?
N9 Fe1 N33 91.01(11) . . ?
N15 Fe1 N33 90.83(11) . . ?
N27 Fe1 N33 157.21(11) . . ?
C7 N2 C3 119.6(3) . . ?
C7 N2 Fe1 120.1(2) . . ?
C3 N2 Fe1 120.3(2) . . ?
N2 C3 C4 122.4(3) . . ?
N2 C3 N8 111.1(3) . . ?
C4 C3 N8 126.6(3) . . ?
C3 C4 C5 117.3(3) . . ?
C4 C5 C6 121.7(4) . . ?
C7 C6 C5 116.1(4) . . ?
N2 C7 C6 122.9(3) . . ?
N2 C7 N14 111.7(3) . . ?
C6 C7 N14 125.5(3) . . ?
C12 N8 N9 110.3(4) . . ?
C12 N8 C3 132.4(4) . . ?
N9 N8 C3 117.4(3) . . ?
C10 N9 N8 105.9(3) . . ?
C10 N9 Fe1 142.0(3) . . ?
N8 N9 Fe1 112.0(2) . . ?
N9 C10 C11 109.6(4) . . ?
N9 C10 C13 121.3(4) . . ?
C11 C10 C13 129.1(4) . . ?
C12 C11 C10 107.2(4) . . ?
C11 C12 N8 107.0(4) . . ?
C18 N14 N15 111.8(3) . . ?
C18 N14 C7 130.9(3) . . ?
N15 N14 C7 117.2(3) . . ?
C16 N15 N14 104.8(3) . . ?
C16 N15 Fe1 143.1(3) . . ?
N14 N15 Fe1 111.7(2) . . ?
N15 C16 C17 110.1(3) . . ?
N15 C16 C19 122.7(4) . . ?
C17 C16 C19 127.2(3) . . ?
C18 C17 C16 107.3(3) . . ?
N14 C18 C17 106.0(4) . . ?
C25 N20 C21 119.7(3) . . ?
C25 N20 Fe1 119.9(2) . . ?
C21 N20 Fe1 120.3(2) . . ?
N20 C21 C22 122.7(3) . . ?
N20 C21 N32 111.1(3) . . ?
C22 C21 N32 126.2(3) . . ?
C21 C22 C23 116.6(3) . . ?
C22 C23 C24 121.5(4) . . ?
C25 C24 C23 116.8(4) . . ?
N20 C25 C24 122.5(3) . . ?
N20 C25 N26 111.7(3) . . ?
C24 C25 N26 125.8(3) . . ?
C30 N26 N27 111.0(3) . . ?
C30 N26 C25 131.2(3) . . ?
N27 N26 C25 117.7(3) . . ?
C28 N27 N26 105.8(3) . . ?
C28 N27 Fe1 142.3(3) . . ?
N26 N27 Fe1 111.68(19) . . ?
N27 C28 C29 109.2(3) . . ?
N27 C28 C31 123.1(4) . . ?
C29 C28 C31 127.7(3) . . ?
C30 C29 C28 107.1(3) . . ?
N26 C30 C29 106.9(4) . . ?
C36 N32 N33 110.9(3) . . ?
C36 N32 C21 131.1(3) . . ?
N33 N32 C21 117.9(3) . . ?
C34 N33 N32 105.8(3) . . ?
C34 N33 Fe1 142.2(2) . . ?
N32 N33 Fe1 111.95(19) . . ?
N33 C34 C35 109.7(3) . . ?
N33 C34 C37 122.6(3) . . ?
C35 C34 C37 127.7(3) . . ?
C36 C35 C34 107.0(3) . . ?
C35 C36 N32 106.5(3) . . ?
O42A Cl38A O39A 113.7(5) . . ?
O42A Cl38A O41A 111.9(4) . . ?
O39A Cl38A O41A 113.2(5) . . ?
O42A Cl38A O40A 106.3(5) . . ?
O39A Cl38A O40A 111.4(5) . . ?
O41A Cl38A O40A 99.2(4) . . ?
O40B Cl38B O41B 122.2(5) . . ?
O40B Cl38B O39B 107.1(5) . . ?
O41B Cl38B O39B 106.0(5) . . ?
O40B Cl38B O42B 109.8(5) . . ?
O41B Cl38B O42B 106.5(5) . . ?
O39B Cl38B O42B 103.9(5) . . ?
O44A Cl43A O47A 116.7(8) . . ?
O44A Cl43A O46A 110.9(6) . . ?
O47A Cl43A O46A 106.1(7) . . ?
O44A Cl43A O45A 102.3(7) . . ?
O47A Cl43A O45A 109.9(7) . . ?
O46A Cl43A O45A 111.0(6) . . ?
O44B Cl43B O45B 116.0(6) . . ?
O44B Cl43B O46B 119.3(6) . . ?
O45B Cl43B O46B 105.8(6) . . ?
O44B Cl43B O47B 107.8(7) . . ?
O45B Cl43B O47B 102.5(6) . . ?
O46B Cl43B O47B 103.3(7) . . ?
O47C Cl43C O46C 122.2(7) . . ?
O47C Cl43C O45C 110.7(8) . . ?
O46C Cl43C O45C 105.3(6) . . ?
O47C Cl43C O44C 107.0(7) . . ?
O46C Cl43C O44C 100.3(7) . . ?
O45C Cl43C O44C 110.7(7) . . ?
O51A C49A C50A 120.6(15) . . ?
O51A C49A C48A 118.1(15) . . ?
C50A C49A C48A 117.5(14) . . ?
O51B C49B C48B 119.9(12) . . ?
O51B C49B C50B 124.4(12) . . ?
C48B C49B C50B 113.3(12) . . ?
O51C C49C C50C 120.3(17) . . ?
O51C C49C C48C 122.1(18) . . ?
C50C C49C C48C 117.6(17) . . ?
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 1.933(3) . ?
Fe1 N20 1.945(3) . ?
Fe1 N9 2.016(3) . ?
Fe1 N15 2.026(3) . ?
Fe1 N27 2.029(3) . ?
Fe1 N33 2.036(3) . ?
N2 C7 1.333(4) . ?
N2 C3 1.337(4) . ?
C3 C4 1.372(5) . ?
C3 N8 1.404(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.393(5) . ?
C6 C7 1.384(5) . ?
C7 N14 1.392(4) . ?
N8 C12 1.366(5) . ?
N8 N9 1.381(5) . ?
N9 C10 1.335(5) . ?
C10 C11 1.406(7) . ?
C10 C13 1.493(7) . ?
C11 C12 1.353(7) . ?
N14 C18 1.358(4) . ?
N14 N15 1.386(4) . ?
N15 C16 1.340(4) . ?
C16 C17 1.406(6) . ?
C16 C19 1.489(6) . ?
C17 C18 1.367(6) . ?
N20 C25 1.334(4) . ?
N20 C21 1.338(4) . ?
C21 C22 1.375(5) . ?
C21 N32 1.399(4) . ?
C22 C23 1.390(6) . ?
C23 C24 1.393(6) . ?
C24 C25 1.375(5) . ?
C25 N26 1.387(4) . ?
N26 C30 1.354(5) . ?
N26 N27 1.383(4) . ?
N27 C28 1.340(4) . ?
C28 C29 1.413(6) . ?
C28 C31 1.482(6) . ?
C29 C30 1.361(6) . ?
N32 C36 1.366(4) . ?
N32 N33 1.372(4) . ?
N33 C34 1.328(4) . ?
C34 C35 1.411(5) . ?
C34 C37 1.498(5) . ?
C35 C36 1.352(5) . ?
Cl38A O42A 1.385(7) . ?
Cl38A O39A 1.398(7) . ?
Cl38A O41A 1.505(6) . ?
Cl38A O40A 1.515(7) . ?
Cl38B O40B 1.363(7) . ?
Cl38B O41B 1.403(7) . ?
Cl38B O39B 1.496(8) . ?
Cl38B O42B 1.499(7) . ?
Cl43A O44A 1.367(9) . ?
Cl43A O47A 1.426(10) . ?
Cl43A O46A 1.448(8) . ?
Cl43A O45A 1.478(9) . ?
Cl43B O44B 1.394(9) . ?
Cl43B O45B 1.409(8) . ?
Cl43B O46B 1.490(9) . ?
Cl43B O47B 1.520(10) . ?
Cl43C O47C 1.344(10) . ?
Cl43C O46C 1.465(9) . ?
Cl43C O45C 1.472(9) . ?
Cl43C O44C 1.495(10) . ?
C48A C49A 1.517(16) . ?
C49A O51A 1.228(15) . ?
C49A C50A 1.496(17) . ?
C48B C49B 1.498(14) . ?
C49B O51B 1.235(14) . ?
C49B C50B 1.530(15) . ?
C48C C49C 1.506(18) . ?
C49C O51C 1.234(19) . ?
C49C C50C 1.491(19) . ?
