#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006413.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_7006413
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                 106.1525(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7743(3)
_cell_length_b                   10.9586(2)
_cell_length_c                   28.4036(4)
_cell_measurement_reflns_used    51437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.69
_cell_volume                     6808.98(18)
_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      100(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1230
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       28
_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            51437
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.430
_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    1.544
_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         0.637
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0933P)²+7.6181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                6160
_reflns_number_total             7823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510370c.txt
_cod_data_source_block           je34100
_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        6809.00(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006413
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 0.590699(17) 0.31799(3) 0.636482(13) 0.02798(14) Uani 1 1 d . . .
N2 N 0.59692(10) 0.4596(2) 0.67620(8) 0.0303(5) Uani 1 1 d . . .
C3 C 0.54650(12) 0.5150(3) 0.68097(9) 0.0323(6) Uani 1 1 d . . .
C4 C 0.54832(14) 0.6158(3) 0.71009(10) 0.0392(6) Uani 1 1 d . . .
H4 H 0.5120 0.6550 0.7124 0.047 Uiso 1 1 calc R . .
C5 C 0.60584(15) 0.6576(3) 0.73604(11) 0.0403(7) Uani 1 1 d . . .
H5 H 0.6089 0.7258 0.7573 0.048 Uiso 1 1 calc R . .
C6 C 0.65880(14) 0.6023(3) 0.73172(10) 0.0375(6) Uani 1 1 d . . .
H6 H 0.6981 0.6308 0.7496 0.045 Uiso 1 1 calc R . .
C7 C 0.65189(12) 0.5041(2) 0.70027(9) 0.0318(5) Uani 1 1 d . . .
N8 N 0.49374(10) 0.4554(2) 0.65295(8) 0.0351(5) Uani 1 1 d . . .
N9 N 0.50255(10) 0.3524(2) 0.62759(8) 0.0334(5) Uani 1 1 d . . .
C10 C 0.44675(13) 0.3117(3) 0.60493(11) 0.0392(7) Uani 1 1 d . . .
C11 C 0.40251(14) 0.3876(3) 0.61588(11) 0.0454(7) Uani 1 1 d . . .
H11 H 0.3594 0.3784 0.6044 0.054 Uiso 1 1 calc R . .
C12 C 0.43326(13) 0.4765(3) 0.64604(11) 0.0426(7) Uani 1 1 d . . .
H12 H 0.4157 0.5414 0.6597 0.051 Uiso 1 1 calc R . .
C13 C 0.43742(15) 0.2026(3) 0.57297(13) 0.0502(8) Uani 1 1 d . . .
H13A H 0.4594 0.2130 0.5481 0.075 Uiso 1 1 calc R . .
H13B H 0.3937 0.1923 0.5569 0.075 Uiso 1 1 calc R . .
H13C H 0.4530 0.1303 0.5928 0.075 Uiso 1 1 calc R . .
N14 N 0.69817(10) 0.4404(2) 0.68785(8) 0.0317(5) Uani 1 1 d . . .
N15 N 0.68176(10) 0.3390(2) 0.65818(8) 0.0320(5) Uani 1 1 d . . .
C16 C 0.73400(13) 0.2992(3) 0.65106(10) 0.0350(6) Uani 1 1 d . . .
C17 C 0.78307(13) 0.3749(3) 0.67579(10) 0.0392(6) Uani 1 1 d . . .
H17 H 0.8247 0.3657 0.6764 0.047 Uiso 1 1 calc R . .
C18 C 0.75920(12) 0.4636(3) 0.69866(10) 0.0368(6) Uani 1 1 d . . .
H18 H 0.7808 0.5284 0.7182 0.044 Uiso 1 1 calc R . .
C19 C 0.73715(15) 0.1916(3) 0.61995(13) 0.0443(7) Uani 1 1 d . . .
H19A H 0.7205 0.1199 0.6324 0.066 Uiso 1 1 calc R . .
H19B H 0.7798 0.1762 0.6208 0.066 Uiso 1 1 calc R . .
H19C H 0.7132 0.2077 0.5861 0.066 Uiso 1 1 calc R . .
N20 N 0.58744(11) 0.1750(2) 0.59771(8) 0.0324(5) Uani 1 1 d . . .
C21 C 0.58680(14) 0.1840(3) 0.55038(11) 0.0356(6) Uani 1 1 d . . .
C22 C 0.58801(16) 0.0839(3) 0.52151(11) 0.0443(7) Uani 1 1 d . . .
H22 H 0.5871 0.0920 0.4880 0.053 Uiso 1 1 calc R . .
C23 C 0.59058(17) -0.0298(3) 0.54378(12) 0.0511(8) Uani 1 1 d . . .
H23 H 0.5920 -0.1011 0.5251 0.061 Uiso 1 1 calc R . .
C24 C 0.59118(15) -0.0417(3) 0.59252(12) 0.0446(7) Uani 1 1 d . . .
H24 H 0.5932 -0.1195 0.6077 0.053 Uiso 1 1 calc R . .
C25 C 0.58873(13) 0.0648(3) 0.61799(10) 0.0355(6) Uani 1 1 d . . .
N26 N 0.58859(11) 0.0734(2) 0.66657(8) 0.0348(5) Uani 1 1 d . . .
N27 N 0.58932(10) 0.1889(2) 0.68630(8) 0.0322(5) Uani 1 1 d . . .
C28 C 0.58450(12) 0.1707(3) 0.73167(10) 0.0341(6) Uani 1 1 d . . .
C29 C 0.58099(14) 0.0447(3) 0.74080(11) 0.0424(7) Uani 1 1 d . . .
H29 H 0.5772 0.0082 0.7702 0.051 Uiso 1 1 calc R . .
C30 C 0.58404(15) -0.0144(3) 0.69933(12) 0.0439(7) Uani 1 1 d . . .
H30 H 0.5832 -0.1001 0.6943 0.053 Uiso 1 1 calc R . .
C31 C 0.58309(13) 0.2720(3) 0.76614(10) 0.0388(6) Uani 1 1 d . . .
H31A H 0.6243 0.3055 0.7791 0.058 Uiso 1 1 calc R . .
H31B H 0.5685 0.2411 0.7932 0.058 Uiso 1 1 calc R . .
H31C H 0.5555 0.3362 0.7488 0.058 Uiso 1 1 calc R . .
N32 N 0.58568(11) 0.3067(2) 0.53629(8) 0.0329(5) Uani 1 1 d . . .
N33 N 0.58669(10) 0.3937(2) 0.57151(8) 0.0301(5) Uani 1 1 d . . .
C34 C 0.58412(12) 0.5002(3) 0.54891(10) 0.0334(6) Uani 1 1 d . . .
C35 C 0.58172(13) 0.4812(3) 0.49903(10) 0.0383(6) Uani 1 1 d . . .
H35 H 0.5798 0.5426 0.4750 0.046 Uiso 1 1 calc R . .
C36 C 0.58264(14) 0.3597(3) 0.49213(10) 0.0387(6) Uani 1 1 d . . .
H36 H 0.5814 0.3188 0.4624 0.046 Uiso 1 1 calc R . .
C37 C 0.58370(15) 0.6189(3) 0.57412(11) 0.0407(7) Uani 1 1 d . . .
H37A H 0.5455 0.6270 0.5833 0.061 Uiso 1 1 calc R . .
H37B H 0.5869 0.6857 0.5520 0.061 Uiso 1 1 calc R . .
H37C H 0.6184 0.6223 0.6036 0.061 Uiso 1 1 calc R . .
Cl38A Cl 0.75896(8) 0.32766(18) 0.82074(7) 0.0295(5) Uiso 0.50 1 d PD A 1
O39A O 0.7264(3) 0.2668(6) 0.7774(2) 0.0363(19) Uiso 0.50 1 d PD A 1
O40A O 0.7893(3) 0.4427(5) 0.8094(2) 0.0464(18) Uiso 0.50 1 d PD A 1
O41A O 0.7181(2) 0.3830(5) 0.84868(19) 0.0447(13) Uiso 0.50 1 d PD A 1
O42A O 0.8054(3) 0.2556(5) 0.8503(2) 0.0486(16) Uiso 0.50 1 d PD A 1
Cl38B Cl 0.76128(9) 0.35307(19) 0.82283(7) 0.0347(6) Uiso 0.50 1 d PD B 2
O39B O 0.7268(3) 0.2894(6) 0.7770(2) 0.042(2) Uiso 0.50 1 d PD B 2
O40B O 0.7793(3) 0.4635(5) 0.8095(2) 0.0455(18) Uiso 0.50 1 d PD B 2
O41B O 0.7230(3) 0.3442(5) 0.8544(2) 0.0514(15) Uiso 0.50 1 d PD B 2
O42B O 0.8154(3) 0.2745(6) 0.8444(2) 0.0568(19) Uiso 0.50 1 d PD B 2
Cl43A Cl 0.92600(19) 0.3542(3) 0.62680(12) 0.0266(8) Uiso 0.35 1 d PD C 1
O44A O 0.8754(4) 0.3343(10) 0.5852(3) 0.033(2) Uiso 0.35 1 d PD C 1
O45A O 0.9115(4) 0.2570(8) 0.6610(3) 0.046(3) Uiso 0.35 1 d PD C 1
O46A O 0.9794(3) 0.3195(6) 0.6129(3) 0.0321(16) Uiso 0.35 1 d PD C 1
O47A O 0.9310(5) 0.4683(7) 0.6464(4) 0.054(2) Uiso 0.35 1 d PD C 1
Cl43B Cl 0.92571(18) 0.3242(3) 0.62691(11) 0.0285(7) Uiso 0.35 1 d PD D 2
O44B O 0.8738(3) 0.2931(7) 0.5925(3) 0.053(2) Uiso 0.35 1 d PD D 2
O45B O 0.9310(3) 0.3022(7) 0.6770(2) 0.040(2) Uiso 0.35 1 d PD D 2
O46B O 0.9869(4) 0.2854(10) 0.6206(3) 0.032(2) Uiso 0.35 1 d PD D 2
O47B O 0.9332(6) 0.4656(8) 0.6289(4) 0.090(4) Uiso 0.35 1 d PD D 2
Cl43C Cl 0.93666(17) 0.3436(5) 0.63202(13) 0.0287(10) Uiso 0.30 1 d PD E 3
O44C O 0.8805(5) 0.3601(9) 0.5879(3) 0.045(3) Uiso 0.30 1 d PD E 3
O45C O 0.9195(5) 0.2731(9) 0.6697(4) 0.022(2) Uiso 0.30 1 d PD E 3
O46C O 0.9758(4) 0.2705(9) 0.6123(4) 0.033(2) Uiso 0.30 1 d PD E 3
O47C O 0.9520(4) 0.4626(6) 0.6484(3) 0.042(2) Uiso 0.30 1 d PD E 3
C48A C 0.7584(5) 0.6048(10) 0.5717(3) 0.054(3) Uiso 0.45 1 d PD F 1
H48A H 0.7533 0.6863 0.5841 0.082 Uiso 0.45 1 calc PR F 1
H48B H 0.8020 0.5870 0.5778 0.082 Uiso 0.45 1 calc PR F 1
H48C H 0.7397 0.5441 0.5884 0.082 Uiso 0.45 1 calc PR F 1
C49A C 0.7276(8) 0.5999(18) 0.5172(5) 0.054(6) Uiso 0.45 1 d PD F 1
C50A C 0.7589(5) 0.5406(11) 0.4847(4) 0.062(3) Uiso 0.45 1 d PD F 1
H50A H 0.7307 0.5330 0.4518 0.093 Uiso 0.45 1 calc PR F 1
H50B H 0.7727 0.4592 0.4975 0.093 Uiso 0.45 1 calc PR F 1
H50C H 0.7943 0.5897 0.4833 0.093 Uiso 0.45 1 calc PR F 1
O51A O 0.6862(4) 0.6753(9) 0.4985(3) 0.040(2) Uiso 0.45 1 d PD F 1
C48B C 0.7467(5) 0.5735(11) 0.5701(3) 0.049(2) Uiso 0.45 1 d PD G 2
H48D H 0.7263 0.6226 0.5898 0.074 Uiso 0.45 1 calc PR G 2
H48E H 0.7911 0.5839 0.5826 0.074 Uiso 0.45 1 calc PR G 2
H48F H 0.7362 0.4873 0.5721 0.074 Uiso 0.45 1 calc PR G 2
C49B C 0.7259(7) 0.6146(13) 0.5176(4) 0.037(4) Uiso 0.45 1 d PD G 2
C50B C 0.7442(5) 0.5227(10) 0.4825(4) 0.056(3) Uiso 0.45 1 d PD G 2
H50D H 0.7074 0.4948 0.4578 0.084 Uiso 0.45 1 calc PR G 2
H50E H 0.7650 0.4525 0.5013 0.084 Uiso 0.45 1 calc PR G 2
H50F H 0.7717 0.5627 0.4662 0.084 Uiso 0.45 1 calc PR G 2
O51B O 0.6864(4) 0.6952(8) 0.5051(3) 0.059(3) Uiso 0.45 1 d PD G 2
C48C C 0.768(2) 0.548(4) 0.5683(10) 0.064(11) Uiso 0.10 1 d PD H 3
H48G H 0.7529 0.6149 0.5845 0.097 Uiso 0.10 1 calc PR H 3
H48H H 0.8115 0.5606 0.5711 0.097 Uiso 0.10 1 calc PR H 3
H48I H 0.7629 0.4704 0.5841 0.097 Uiso 0.10 1 calc PR H 3
C49C C 0.733(2) 0.544(3) 0.5158(11) 0.078(15) Uiso 0.10 1 d PD H 3
C50C C 0.7413(19) 0.438(3) 0.4856(13) 0.069(11) Uiso 0.10 1 d PD H 3
H50G H 0.7013 0.4065 0.4672 0.103 Uiso 0.10 1 calc PR H 3
H50H H 0.7643 0.3741 0.5069 0.103 Uiso 0.10 1 calc PR H 3
H50I H 0.7639 0.4645 0.4626 0.103 Uiso 0.10 1 calc PR H 3
O51C O 0.6983(17) 0.631(3) 0.4953(12) 0.083(12) Uiso 0.10 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 177.98(10) . . ?
N2 Fe1 N9 80.00(9) . . ?
N20 Fe1 N9 101.96(10) . . ?
N2 Fe1 N33 100.71(9) . . ?
N20 Fe1 N33 79.82(9) . . ?
N9 Fe1 N33 91.08(9) . . ?
N2 Fe1 N15 79.86(9) . . ?
N20 Fe1 N15 98.21(10) . . ?
N9 Fe1 N15 159.76(10) . . ?
N33 Fe1 N15 90.79(9) . . ?
N2 Fe1 N27 99.80(9) . . ?
N20 Fe1 N27 79.75(10) . . ?
N9 Fe1 N27 90.58(9) . . ?
N33 Fe1 N27 159.40(9) . . ?
N15 Fe1 N27 94.69(9) . . ?
C3 N2 C7 119.3(2) . . ?
C3 N2 Fe1 120.38(19) . . ?
C7 N2 Fe1 120.30(18) . . ?
N2 C3 C4 122.8(3) . . ?
N2 C3 N8 110.8(2) . . ?
C4 C3 N8 126.3(2) . . ?
C3 C4 C5 116.8(3) . . ?
C6 C5 C4 121.6(3) . . ?
C7 C6 C5 117.0(3) . . ?
N2 C7 C6 122.4(2) . . ?
N2 C7 N14 110.8(2) . . ?
C6 C7 N14 126.7(3) . . ?
C12 N8 N9 110.6(2) . . ?
C12 N8 C3 132.7(3) . . ?
N9 N8 C3 116.7(2) . . ?
C10 N9 N8 105.5(2) . . ?
C10 N9 Fe1 142.3(2) . . ?
N8 N9 Fe1 112.11(17) . . ?
N9 C10 C11 109.9(3) . . ?
N9 C10 C13 121.5(3) . . ?
C11 C10 C13 128.6(3) . . ?
C12 C11 C10 106.8(3) . . ?
N8 C12 C11 107.1(3) . . ?
C18 N14 N15 111.9(2) . . ?
C18 N14 C7 130.4(2) . . ?
N15 N14 C7 117.6(2) . . ?
C16 N15 N14 104.7(2) . . ?
C16 N15 Fe1 143.6(2) . . ?
N14 N15 Fe1 111.14(15) . . ?
N15 C16 C17 110.4(3) . . ?
N15 C16 C19 122.8(3) . . ?
C17 C16 C19 126.8(3) . . ?
C18 C17 C16 106.9(2) . . ?
N14 C18 C17 106.1(3) . . ?
C25 N20 C21 119.4(2) . . ?
C25 N20 Fe1 120.13(19) . . ?
C21 N20 Fe1 120.37(18) . . ?
N20 C21 C22 122.8(3) . . ?
N20 C21 N32 110.5(2) . . ?
C22 C21 N32 126.7(3) . . ?
C21 C22 C23 116.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C25 C24 C23 116.9(3) . . ?
N20 C25 C24 122.5(3) . . ?
N20 C25 N26 111.3(2) . . ?
C24 C25 N26 126.2(3) . . ?
C30 N26 N27 111.4(2) . . ?
C30 N26 C25 130.9(3) . . ?
N27 N26 C25 117.6(2) . . ?
C28 N27 N26 105.0(2) . . ?
C28 N27 Fe1 143.7(2) . . ?
N26 N27 Fe1 111.12(16) . . ?
N27 C28 C29 110.3(3) . . ?
N27 C28 C31 123.0(2) . . ?
C29 C28 C31 126.7(3) . . ?
C30 C29 C28 106.7(3) . . ?
N26 C30 C29 106.7(3) . . ?
C36 N32 N33 111.0(2) . . ?
C36 N32 C21 131.5(2) . . ?
N33 N32 C21 117.5(2) . . ?
C34 N33 N32 105.6(2) . . ?
C34 N33 Fe1 142.71(19) . . ?
N32 N33 Fe1 111.73(16) . . ?
N33 C34 C35 109.8(2) . . ?
N33 C34 C37 122.9(2) . . ?
C35 C34 C37 127.3(3) . . ?
C36 C35 C34 107.0(3) . . ?
C35 C36 N32 106.6(2) . . ?
O42A Cl38A O39A 112.5(4) . . ?
O42A Cl38A O41A 112.7(3) . . ?
O39A Cl38A O41A 113.4(4) . . ?
O42A Cl38A O40A 106.5(4) . . ?
O39A Cl38A O40A 111.5(4) . . ?
O41A Cl38A O40A 99.3(3) . . ?
O40B Cl38B O41B 121.4(4) . . ?
O40B Cl38B O42B 110.4(4) . . ?
O41B Cl38B O42B 106.5(4) . . ?
O40B Cl38B O39B 107.4(4) . . ?
O41B Cl38B O39B 104.7(4) . . ?
O42B Cl38B O39B 105.2(4) . . ?
O47A Cl43A O44A 116.0(7) . . ?
O47A Cl43A O46A 112.1(6) . . ?
O44A Cl43A O46A 106.6(5) . . ?
O47A Cl43A O45A 112.8(5) . . ?
O44A Cl43A O45A 98.7(6) . . ?
O46A Cl43A O45A 109.7(5) . . ?
O44B Cl43B O45B 119.7(5) . . ?
O44B Cl43B O46B 119.5(5) . . ?
O45B Cl43B O46B 104.3(5) . . ?
O44B Cl43B O47B 110.0(6) . . ?
O45B Cl43B O47B 98.9(5) . . ?
O46B Cl43B O47B 100.9(6) . . ?
O47C Cl43C O46C 122.0(6) . . ?
O47C Cl43C O45C 110.1(6) . . ?
O46C Cl43C O45C 108.4(6) . . ?
O47C Cl43C O44C 103.8(6) . . ?
O46C Cl43C O44C 102.5(6) . . ?
O45C Cl43C O44C 109.2(6) . . ?
O51A C49A C50A 117.8(11) . . ?
O51A C49A C48A 119.3(12) . . ?
C50A C49A C48A 119.4(11) . . ?
O51B C49B C48B 120.1(10) . . ?
O51B C49B C50B 125.4(10) . . ?
C48B C49B C50B 112.1(9) . . ?
O51C C49C C50C 119.0(18) . . ?
O51C C49C C48C 121.8(19) . . ?
C50C C49C C48C 119.1(18) . . ?
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 1.900(2) . ?
Fe1 N20 1.905(2) . ?
Fe1 N9 1.989(2) . ?
Fe1 N33 2.002(2) . ?
Fe1 N15 2.006(2) . ?
Fe1 N27 2.007(2) . ?
N2 C3 1.338(3) . ?
N2 C7 1.340(3) . ?
C3 C4 1.374(4) . ?
C3 N8 1.404(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.380(4) . ?
C7 N14 1.389(3) . ?
N8 C12 1.356(4) . ?
N8 N9 1.383(3) . ?
N9 C10 1.332(4) . ?
C10 C11 1.406(4) . ?
C10 C13 1.480(5) . ?
C11 C12 1.357(5) . ?
N14 C18 1.361(3) . ?
N14 N15 1.382(3) . ?
N15 C16 1.334(3) . ?
C16 C17 1.412(4) . ?
C16 C19 1.487(4) . ?
C17 C18 1.364(4) . ?
N20 C25 1.335(4) . ?
N20 C21 1.344(4) . ?
C21 C22 1.374(4) . ?
C21 N32 1.401(4) . ?
C22 C23 1.391(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.383(4) . ?
C25 N26 1.384(4) . ?
N26 C30 1.362(4) . ?
N26 N27 1.383(3) . ?
N27 C28 1.338(3) . ?
C28 C29 1.411(4) . ?
C28 C31 1.487(4) . ?
C29 C30 1.363(4) . ?
N32 C36 1.367(3) . ?
N32 N33 1.377(3) . ?
N33 C34 1.326(3) . ?
C34 C35 1.418(4) . ?
C34 C37 1.487(4) . ?
C35 C36 1.347(4) . ?
Cl38A O42A 1.398(6) . ?
Cl38A O39A 1.415(6) . ?
Cl38A O41A 1.508(5) . ?
Cl38A O40A 1.515(6) . ?
Cl38B O40B 1.365(6) . ?
Cl38B O41B 1.417(6) . ?
Cl38B O42B 1.489(6) . ?
Cl38B O39B 1.493(7) . ?
Cl43A O47A 1.360(8) . ?
Cl43A O44A 1.419(8) . ?
Cl43A O46A 1.430(6) . ?
Cl43A O45A 1.538(8) . ?
Cl43B O44B 1.351(8) . ?
Cl43B O45B 1.413(7) . ?
Cl43B O46B 1.513(8) . ?
Cl43B O47B 1.558(9) . ?
Cl43C O47C 1.396(8) . ?
Cl43C O46C 1.424(8) . ?
Cl43C O45C 1.460(8) . ?
Cl43C O44C 1.533(10) . ?
C48A C49A 1.513(14) . ?
C49A O51A 1.254(14) . ?
C49A C50A 1.465(14) . ?
C48B C49B 1.501(12) . ?
C49B O51B 1.240(12) . ?
C49B C50B 1.555(13) . ?
C48C C49C 1.486(19) . ?
C49C O51C 1.27(2) . ?
C49C C50C 1.482(19) . ?
