#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006410.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_7006410
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                 107.3076(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3113(3)
_cell_length_b                   11.2528(2)
_cell_length_c                   28.4066(4)
_cell_measurement_reflns_used    35705
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.07
_cell_volume                     7114.15(19)
_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      250(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1834
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       30
_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            35705
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.226
_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            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.0088(10)
_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     475
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1552P)²+7.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                5534
_reflns_number_total             8106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510370c.txt
_cod_data_source_block           je34c
_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        7114.13(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006410
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 0.59339(2) 0.32703(5) 0.640323(18) 0.0446(2) Uani 1 1 d . . .
N2 N 0.60430(13) 0.4833(3) 0.68323(10) 0.0459(7) Uani 1 1 d . . .
C3 C 0.55633(17) 0.5398(4) 0.68953(13) 0.0492(9) Uani 1 1 d . . .
C4 C 0.5622(2) 0.6411(4) 0.71780(15) 0.0565(10) Uani 1 1 d . . .
H4 H 0.5282 0.6813 0.7210 0.068 Uiso 1 1 calc R . .
C5 C 0.6196(2) 0.6820(4) 0.74128(16) 0.0620(11) Uani 1 1 d . . .
H5 H 0.6247 0.7493 0.7617 0.074 Uiso 1 1 calc R . .
C6 C 0.6696(2) 0.6252(4) 0.73517(15) 0.0589(10) Uani 1 1 d . . .
H6 H 0.7087 0.6522 0.7511 0.071 Uiso 1 1 calc R . .
C7 C 0.65923(17) 0.5271(4) 0.70466(13) 0.0485(8) Uani 1 1 d . . .
N8 N 0.50229(14) 0.4861(3) 0.66470(11) 0.0501(7) Uani 1 1 d . . .
N9 N 0.50344(14) 0.3835(3) 0.63919(12) 0.0515(8) Uani 1 1 d . . .
C10 C 0.44629(19) 0.3486(4) 0.62073(16) 0.0578(10) Uani 1 1 d . . .
C11 C 0.40871(19) 0.4325(5) 0.63470(18) 0.0647(12) Uani 1 1 d . . .
H11 H 0.3666 0.4298 0.6267 0.078 Uiso 1 1 calc R . .
C12 C 0.44470(19) 0.5154(5) 0.66137(16) 0.0616(11) Uani 1 1 d . . .
H12 H 0.4324 0.5826 0.6755 0.074 Uiso 1 1 calc R . .
C13 C 0.4308(2) 0.2386(5) 0.5906(2) 0.0820(15) Uani 1 1 d . . .
H13A H 0.4341 0.2534 0.5579 0.123 Uiso 1 1 calc R . .
H13B H 0.3900 0.2152 0.5882 0.123 Uiso 1 1 calc R . .
H13C H 0.4582 0.1754 0.6062 0.123 Uiso 1 1 calc R . .
N14 N 0.70419(14) 0.4653(3) 0.69123(11) 0.0518(8) Uani 1 1 d . . .
N15 N 0.68902(14) 0.3648(3) 0.66308(12) 0.0507(8) Uani 1 1 d . . .
C16 C 0.73957(19) 0.3292(4) 0.65428(15) 0.0560(10) Uani 1 1 d . . .
C17 C 0.78647(19) 0.4086(5) 0.67659(16) 0.0638(11) Uani 1 1 d . . .
H17 H 0.8264 0.4043 0.6756 0.077 Uiso 1 1 calc R . .
C18 C 0.76296(18) 0.4925(4) 0.69967(15) 0.0592(10) Uani 1 1 d . . .
H18 H 0.7835 0.5572 0.7180 0.071 Uiso 1 1 calc R . .
C19 C 0.7415(2) 0.2239(5) 0.6243(2) 0.0748(13) Uani 1 1 d . . .
H19A H 0.7406 0.1528 0.6434 0.112 Uiso 1 1 calc R . .
H19B H 0.7780 0.2250 0.6147 0.112 Uiso 1 1 calc R . .
H19C H 0.7069 0.2242 0.5951 0.112 Uiso 1 1 calc R . .
N20 N 0.58435(15) 0.1770(3) 0.59371(11) 0.0473(7) Uani 1 1 d . . .
C21 C 0.58301(19) 0.1905(4) 0.54625(14) 0.0537(10) Uani 1 1 d . . .
C22 C 0.5816(2) 0.0965(5) 0.51551(16) 0.0693(12) Uani 1 1 d . . .
H22 H 0.5801 0.1075 0.4824 0.083 Uiso 1 1 calc R . .
C23 C 0.5824(3) -0.0167(5) 0.53574(19) 0.0795(15) Uani 1 1 d . . .
H23 H 0.5819 -0.0834 0.5157 0.095 Uiso 1 1 calc R . .
C24 C 0.5841(2) -0.0338(5) 0.58432(18) 0.0693(12) Uani 1 1 d . . .
H24 H 0.5846 -0.1101 0.5979 0.083 Uiso 1 1 calc R . .
C25 C 0.58485(18) 0.0671(4) 0.61149(14) 0.0514(9) Uani 1 1 d . . .
N26 N 0.58469(15) 0.0674(3) 0.66096(11) 0.0503(8) Uani 1 1 d . . .
N27 N 0.58829(14) 0.1740(3) 0.68489(11) 0.0482(7) Uani 1 1 d . . .
C28 C 0.58315(18) 0.1455(4) 0.72970(14) 0.0544(10) Uani 1 1 d . . .
C29 C 0.5763(2) 0.0238(5) 0.73327(16) 0.0650(12) Uani 1 1 d . . .
H29 H 0.5717 -0.0177 0.7607 0.078 Uiso 1 1 calc R . .
C30 C 0.5774(2) -0.0240(4) 0.68967(16) 0.0629(11) Uani 1 1 d . . .
H30 H 0.5738 -0.1050 0.6811 0.075 Uiso 1 1 calc R . .
C31 C 0.5848(2) 0.2397(5) 0.76684(16) 0.0710(13) Uani 1 1 d . . .
H31A H 0.6247 0.2744 0.7777 0.107 Uiso 1 1 calc R . .
H31B H 0.5752 0.2052 0.7949 0.107 Uiso 1 1 calc R . .
H31C H 0.5556 0.3008 0.7522 0.107 Uiso 1 1 calc R . .
N32 N 0.58320(17) 0.3099(3) 0.53239(12) 0.0563(9) Uani 1 1 d . . .
N33 N 0.58313(15) 0.3972(3) 0.56585(11) 0.0521(8) Uani 1 1 d . . .
C34 C 0.5825(2) 0.4998(4) 0.54298(16) 0.0609(11) Uani 1 1 d . . .
C35 C 0.5824(3) 0.4778(5) 0.49436(17) 0.0798(15) Uani 1 1 d . . .
H35 H 0.5820 0.5353 0.4703 0.096 Uiso 1 1 calc R . .
C36 C 0.5830(3) 0.3600(5) 0.48866(16) 0.0764(15) Uani 1 1 d . . .
H36 H 0.5833 0.3192 0.4598 0.092 Uiso 1 1 calc R . .
C37 C 0.5832(3) 0.6158(5) 0.5679(2) 0.0790(14) Uani 1 1 d . . .
H37A H 0.5507 0.6183 0.5827 0.118 Uiso 1 1 calc R . .
H37B H 0.5780 0.6794 0.5439 0.118 Uiso 1 1 calc R . .
H37C H 0.6213 0.6257 0.5933 0.118 Uiso 1 1 calc R . .
Cl38A Cl 0.75961(16) 0.3438(3) 0.82588(12) 0.0628(11) Uiso 0.50 1 d PD A 1
O39A O 0.7275(4) 0.2973(11) 0.7809(3) 0.065(3) Uiso 0.50 1 d PD A 1
O40A O 0.7928(4) 0.4535(8) 0.8127(3) 0.086(3) Uiso 0.50 1 d PD A 1
O41A O 0.7255(5) 0.4088(10) 0.8536(4) 0.112(3) Uiso 0.50 1 d PD A 1
O42A O 0.8025(4) 0.2729(9) 0.8556(4) 0.101(3) Uiso 0.50 1 d PD A 1
Cl38B Cl 0.76486(15) 0.3705(3) 0.82824(12) 0.0614(10) Uiso 0.50 1 d PD B 2
O39B O 0.7272(8) 0.3116(15) 0.7834(5) 0.125(8) Uiso 0.50 1 d PD B 2
O40B O 0.7802(5) 0.4797(9) 0.8187(4) 0.111(4) Uiso 0.50 1 d PD B 2
O41B O 0.7293(5) 0.3504(11) 0.8615(4) 0.122(4) Uiso 0.50 1 d PD B 2
O42B O 0.8173(4) 0.2933(8) 0.8465(3) 0.085(3) Uiso 0.50 1 d PD B 2
Cl43A Cl 0.9229(3) 0.3469(7) 0.62727(19) 0.0536(16) Uiso 0.35 1 d PD C 1
O44A O 0.8739(6) 0.2916(14) 0.5960(5) 0.061(4) Uiso 0.35 1 d PD C 1
O45A O 0.9367(7) 0.3032(14) 0.6790(4) 0.061(4) Uiso 0.35 1 d PD C 1
O46A O 0.9775(5) 0.3238(9) 0.6132(4) 0.059(3) Uiso 0.35 1 d PD C 1
O47A O 0.9184(7) 0.4721(10) 0.6312(6) 0.107(5) Uiso 0.35 1 d PD C 1
Cl43B Cl 0.9323(4) 0.3311(5) 0.62933(19) 0.0506(16) Uiso 0.35 1 d PD D 2
O44B O 0.8786(7) 0.2717(14) 0.6052(6) 0.094(7) Uiso 0.35 1 d PD D 2
O45B O 0.9433(5) 0.3334(10) 0.6817(3) 0.052(3) Uiso 0.35 1 d PD D 2
O46B O 0.9857(5) 0.2753(11) 0.6211(4) 0.052(3) Uiso 0.35 1 d PD D 2
O47B O 0.9334(6) 0.4540(9) 0.6136(4) 0.080(3) Uiso 0.35 1 d PD D 2
Cl43C Cl 0.9352(3) 0.3562(7) 0.63122(18) 0.0474(16) Uiso 0.30 1 d PD E 3
O44C O 0.8762(5) 0.3357(11) 0.5921(4) 0.064(3) Uiso 0.30 1 d PD E 3
O45C O 0.9210(6) 0.3090(13) 0.6734(4) 0.057(4) Uiso 0.30 1 d PD E 3
O46C O 0.9730(7) 0.2785(14) 0.6141(5) 0.055(4) Uiso 0.30 1 d PD E 3
O47C O 0.9468(7) 0.4749(10) 0.6353(6) 0.092(5) Uiso 0.30 1 d PD E 3
C48A C 0.7634(8) 0.619(2) 0.5692(6) 0.132(7) Uiso 0.50 1 d PD F 1
H48A H 0.7359 0.6061 0.5885 0.198 Uiso 0.50 1 calc PR F 1
H48B H 0.7810 0.6974 0.5760 0.198 Uiso 0.50 1 calc PR F 1
H48C H 0.7950 0.5594 0.5779 0.198 Uiso 0.50 1 calc PR F 1
C49A C 0.7303(6) 0.6087(15) 0.5160(5) 0.094(4) Uiso 0.50 1 d PD F 1
C50A C 0.7583(11) 0.546(2) 0.4816(8) 0.184(10) Uiso 0.50 1 d PD F 1
H50A H 0.7829 0.6019 0.4701 0.277 Uiso 0.50 1 calc PR F 1
H50B H 0.7269 0.5153 0.4537 0.277 Uiso 0.50 1 calc PR F 1
H50C H 0.7831 0.4813 0.4989 0.277 Uiso 0.50 1 calc PR F 1
O51A O 0.6883(5) 0.6803(11) 0.5009(4) 0.122(4) Uiso 0.50 1 d PD F 1
C48B C 0.7563(8) 0.5654(19) 0.5614(5) 0.127(6) Uiso 0.50 1 d PD G 2
H48D H 0.7264 0.6022 0.5742 0.190 Uiso 0.50 1 calc PR G 2
H48E H 0.7927 0.6128 0.5705 0.190 Uiso 0.50 1 calc PR G 2
H48F H 0.7652 0.4862 0.5751 0.190 Uiso 0.50 1 calc PR G 2
C49B C 0.7325(10) 0.5576(18) 0.5062(7) 0.141(7) Uiso 0.50 1 d PD G 2
C50B C 0.7497(10) 0.4570(19) 0.4799(7) 0.173(9) Uiso 0.50 1 d PD G 2
H50D H 0.7393 0.4751 0.4450 0.260 Uiso 0.50 1 calc PR G 2
H50E H 0.7283 0.3862 0.4847 0.260 Uiso 0.50 1 calc PR G 2
H50F H 0.7926 0.4435 0.4929 0.260 Uiso 0.50 1 calc PR G 2
O51B O 0.6921(5) 0.6293(12) 0.4852(4) 0.126(4) 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
N2 Fe1 N20 176.10(12) . . ?
N2 Fe1 N27 110.10(12) . . ?
N20 Fe1 N27 73.65(13) . . ?
N2 Fe1 N15 74.24(12) . . ?
N20 Fe1 N15 104.16(13) . . ?
N27 Fe1 N15 102.24(13) . . ?
N2 Fe1 N9 73.51(12) . . ?
N20 Fe1 N9 107.86(13) . . ?
N27 Fe1 N9 91.18(12) . . ?
N15 Fe1 N9 147.65(14) . . ?
N2 Fe1 N33 102.45(12) . . ?
N20 Fe1 N33 73.94(12) . . ?
N27 Fe1 N33 147.02(13) . . ?
N15 Fe1 N33 91.39(13) . . ?
N9 Fe1 N33 92.99(13) . . ?
C7 N2 C3 119.2(3) . . ?
C7 N2 Fe1 120.3(3) . . ?
C3 N2 Fe1 120.6(3) . . ?
N2 C3 C4 121.8(4) . . ?
N2 C3 N8 113.1(3) . . ?
C4 C3 N8 125.1(4) . . ?
C3 C4 C5 118.0(4) . . ?
C4 C5 C6 121.0(4) . . ?
C7 C6 C5 116.9(4) . . ?
N2 C7 C6 123.0(4) . . ?
N2 C7 N14 112.7(3) . . ?
C6 C7 N14 124.3(4) . . ?
C12 N8 N9 110.1(3) . . ?
C12 N8 C3 131.2(4) . . ?
N9 N8 C3 118.7(3) . . ?
C10 N9 N8 106.3(3) . . ?
C10 N9 Fe1 139.6(3) . . ?
N8 N9 Fe1 114.1(2) . . ?
N9 C10 C11 108.7(4) . . ?
N9 C10 C13 120.9(4) . . ?
C11 C10 C13 130.4(4) . . ?
C12 C11 C10 106.7(4) . . ?
C11 C12 N8 108.2(4) . . ?
C18 N14 N15 111.2(3) . . ?
C18 N14 C7 129.7(4) . . ?
N15 N14 C7 119.0(3) . . ?
C16 N15 N14 105.5(3) . . ?
C16 N15 Fe1 140.4(3) . . ?
N14 N15 Fe1 113.5(2) . . ?
N15 C16 C17 109.6(4) . . ?
N15 C16 C19 122.1(4) . . ?
C17 C16 C19 128.4(4) . . ?
C18 C17 C16 106.8(4) . . ?
N14 C18 C17 106.9(4) . . ?
C25 N20 C21 118.6(3) . . ?
C25 N20 Fe1 121.0(2) . . ?
C21 N20 Fe1 120.3(3) . . ?
N20 C21 C22 122.7(4) . . ?
N20 C21 N32 112.9(3) . . ?
C22 C21 N32 124.4(4) . . ?
C21 C22 C23 116.7(4) . . ?
C24 C23 C22 122.1(4) . . ?
C25 C24 C23 116.0(5) . . ?
N20 C25 C24 123.9(4) . . ?
N20 C25 N26 111.9(3) . . ?
C24 C25 N26 124.2(4) . . ?
C30 N26 N27 111.5(3) . . ?
C30 N26 C25 129.6(4) . . ?
N27 N26 C25 118.7(3) . . ?
C28 N27 N26 104.5(3) . . ?
C28 N27 Fe1 140.9(3) . . ?
N26 N27 Fe1 114.4(2) . . ?
N27 C28 C29 110.4(4) . . ?
N27 C28 C31 120.5(4) . . ?
C29 C28 C31 129.1(4) . . ?
C30 C29 C28 106.9(4) . . ?
N26 C30 C29 106.7(4) . . ?
C36 N32 N33 109.6(4) . . ?
C36 N32 C21 130.8(4) . . ?
N33 N32 C21 119.6(3) . . ?
C34 N33 N32 106.7(3) . . ?
C34 N33 Fe1 140.1(3) . . ?
N32 N33 Fe1 112.8(2) . . ?
N33 C34 C35 109.1(4) . . ?
N33 C34 C37 122.5(4) . . ?
C35 C34 C37 128.4(4) . . ?
C36 C35 C34 107.3(4) . . ?
C35 C36 N32 107.3(4) . . ?
O42A Cl38A O39A 116.7(7) . . ?
O42A Cl38A O41A 112.0(6) . . ?
O39A Cl38A O41A 117.0(6) . . ?
O42A Cl38A O40A 106.7(6) . . ?
O39A Cl38A O40A 104.4(6) . . ?
O41A Cl38A O40A 97.0(6) . . ?
O40B Cl38B O41B 121.2(7) . . ?
O40B Cl38B O42B 111.9(7) . . ?
O41B Cl38B O42B 104.8(7) . . ?
O40B Cl38B O39B 111.6(8) . . ?
O41B Cl38B O39B 100.6(8) . . ?
O42B Cl38B O39B 105.1(8) . . ?
O44A Cl43A O47A 115.8(10) . . ?
O44A Cl43A O46A 111.5(9) . . ?
O47A Cl43A O46A 106.7(8) . . ?
O44A Cl43A O45A 112.5(10) . . ?
O47A Cl43A O45A 104.4(8) . . ?
O46A Cl43A O45A 105.0(7) . . ?
O44B Cl43B O45B 111.9(9) . . ?
O44B Cl43B O47B 113.4(9) . . ?
O45B Cl43B O47B 106.7(7) . . ?
O44B Cl43B O46B 113.1(10) . . ?
O45B Cl43B O46B 105.9(7) . . ?
O47B Cl43B O46B 105.2(8) . . ?
O47C Cl43C O46C 120.4(10) . . ?
O47C Cl43C O45C 112.3(9) . . ?
O46C Cl43C O45C 112.1(9) . . ?
O47C Cl43C O44C 109.1(9) . . ?
O46C Cl43C O44C 100.1(9) . . ?
O45C Cl43C O44C 99.8(8) . . ?
O51A C49A C48A 114.8(13) . . ?
O51A C49A C50A 122.1(13) . . ?
C48A C49A C50A 120.2(13) . . ?
O51B C49B C50B 122.3(15) . . ?
O51B C49B C48B 116.8(15) . . ?
C50B C49B C48B 120.1(15) . . ?
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 2.112(3) . ?
Fe1 N20 2.117(3) . ?
Fe1 N27 2.161(3) . ?
Fe1 N15 2.170(3) . ?
Fe1 N9 2.182(3) . ?
Fe1 N33 2.204(3) . ?
N2 C7 1.337(5) . ?
N2 C3 1.344(5) . ?
C3 C4 1.378(6) . ?
C3 N8 1.386(5) . ?
C4 C5 1.384(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.380(6) . ?
C7 N14 1.402(5) . ?
N8 C12 1.358(5) . ?
N8 N9 1.367(5) . ?
N9 C10 1.337(5) . ?
C10 C11 1.422(7) . ?
C10 C13 1.486(7) . ?
C11 C12 1.330(7) . ?
N14 C18 1.354(5) . ?
N14 N15 1.369(5) . ?
N15 C16 1.337(5) . ?
C16 C17 1.409(7) . ?
C16 C19 1.467(7) . ?
C17 C18 1.354(7) . ?
N20 C25 1.335(5) . ?
N20 C21 1.348(5) . ?
C21 C22 1.366(6) . ?
C21 N32 1.400(6) . ?
C22 C23 1.395(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.369(6) . ?
C25 N26 1.406(5) . ?
N26 C30 1.355(5) . ?
N26 N27 1.369(5) . ?
N27 C28 1.352(5) . ?
C28 C29 1.386(7) . ?
C28 C31 1.487(6) . ?
C29 C30 1.358(7) . ?
N32 C36 1.363(5) . ?
N32 N33 1.368(5) . ?
N33 C34 1.322(5) . ?
C34 C35 1.403(6) . ?
C34 C37 1.483(7) . ?
C35 C36 1.336(8) . ?
Cl38A O42A 1.358(9) . ?
Cl38A O39A 1.377(8) . ?
Cl38A O41A 1.470(9) . ?
Cl38A O40A 1.561(8) . ?
Cl38B O40B 1.329(9) . ?
Cl38B O41B 1.449(10) . ?
Cl38B O42B 1.464(8) . ?
Cl38B O39B 1.472(11) . ?
Cl43A O44A 1.370(11) . ?
Cl43A O47A 1.420(12) . ?
Cl43A O46A 1.466(10) . ?
Cl43A O45A 1.492(10) . ?
Cl43B O44B 1.404(12) . ?
Cl43B O45B 1.432(9) . ?
Cl43B O47B 1.456(10) . ?
Cl43B O46B 1.474(10) . ?
Cl43C O47C 1.361(11) . ?
Cl43C O46C 1.424(12) . ?
Cl43C O45C 1.438(10) . ?
Cl43C O44C 1.507(11) . ?
C48A C49A 1.484(16) . ?
C49A O51A 1.241(15) . ?
C49A C50A 1.500(18) . ?
C48B C49B 1.502(17) . ?
C49B O51B 1.249(17) . ?
C49B C50B 1.474(19) . ?
