#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025118.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_7025118
loop_
_publ_author_name
'Madhu, Vedichi'
'Ekambaram, Balaraman'
'Shimon, Linda J. W.'
'Diskin, Yael'
'Leitus, Gregory'
'Neumann, Ronny'
_publ_section_title
;
 Structural diversity in manganese, iron and cobalt complexes of the
 ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of
 epoxidation and catalase activity of manganese compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7266
_journal_page_last               7275
_journal_paper_doi               10.1039/b925129d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C66 H42 Fe2 N12, C0.80 H1.20 N0.40, C1.20 H1.80 N0.60, 4(C F3 O3 S)'
_chemical_formula_sum            'C72 H45 F12 Fe2 N13 O12 S4'
_chemical_formula_weight         1752.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 124.434(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2541(7)
_cell_length_b                   10.5472(5)
_cell_length_c                   23.8490(8)
_cell_measurement_reflns_used    28126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.336
_cell_measurement_theta_min      2.404
_cell_volume                     3579.6(3)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'Phi and Omega 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27025
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.177
_refine_diff_density_min         -.726
_refine_diff_density_rms         .082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+9.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                4394
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925129d.txt
_cod_data_source_block           n215
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yc
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7025118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.22241(4) 0.75841(6) 0.34373(3) 0.02525(16) Uani 1 1 d . . .
N1 N 0.3093(2) 0.8050(4) 0.45178(18) 0.0337(9) Uani 1 1 d . . .
N2 N 0.1564(2) 0.6579(3) 0.38661(16) 0.0218(7) Uani 1 1 d . . .
N3 N 0.2992(2) 0.5877(4) 0.35585(18) 0.0347(9) Uani 1 1 d . . .
N4 N 0.1657(2) 0.6933(3) 0.23790(17) 0.0277(8) Uani 1 1 d . . .
N5 N 0.3091(2) 0.8775(3) 0.32470(16) 0.0279(8) Uani 1 1 d . . .
C1 C 0.3829(3) 0.8840(5) 0.4810(2) 0.0501(14) Uani 1 1 d . . .
H1 H 0.4021 0.9189 0.4540 0.060 Uiso 1 1 calc R . .
C2 C 0.4321(3) 0.9168(5) 0.5492(2) 0.0509(14) Uani 1 1 d . . .
H2 H 0.4843 0.9728 0.5686 0.061 Uiso 1 1 calc R . .
C3 C 0.4037(3) 0.8664(5) 0.5880(2) 0.0408(12) Uani 1 1 d . . .
H3 H 0.4358 0.8880 0.6347 0.049 Uiso 1 1 calc R . .
C4 C 0.3287(3) 0.7846(4) 0.5587(2) 0.0328(10) Uani 1 1 d . . .
H4 H 0.3089 0.7487 0.5851 0.039 Uiso 1 1 calc R . .
C5 C 0.2818(3) 0.7547(4) 0.48993(19) 0.0245(8) Uani 1 1 d . . .
C6 C 0.2009(3) 0.6673(4) 0.45502(19) 0.0238(9) Uani 1 1 d . . .
C7 C 0.1715(3) 0.6012(4) 0.4898(2) 0.0288(9) Uani 1 1 d . . .
H7 H 0.2038 0.6108 0.5376 0.035 Uiso 1 1 calc R . .
C8 C 0.0953(3) 0.5216(4) 0.4551(2) 0.0312(10) Uani 1 1 d . . .
H8 H 0.0741 0.4762 0.4784 0.037 Uiso 1 1 calc R . .
C9 C 0.0500(3) 0.5086(4) 0.3854(2) 0.0269(9) Uani 1 1 d . . .
H9 H -0.0015 0.4520 0.3603 0.032 Uiso 1 1 calc R . .
C10 C 0.0813(3) 0.5798(4) 0.35329(19) 0.0226(8) Uani 1 1 d . . .
C11 C 0.0272(3) 0.5777(4) 0.28016(19) 0.0224(8) Uani 1 1 d . . .
C12 C 0.3572(3) 0.5268(5) 0.4153(2) 0.0461(13) Uani 1 1 d . . .
H12 H 0.3638 0.5589 0.4550 0.055 Uiso 1 1 calc R . .
C13 C 0.4073(4) 0.4200(6) 0.4209(3) 0.0567(15) Uani 1 1 d . . .
H13 H 0.4473 0.3794 0.4636 0.068 Uiso 1 1 calc R . .
C14 C 0.3983(3) 0.3736(5) 0.3638(3) 0.0532(14) Uani 1 1 d . . .
H14 H 0.4336 0.3017 0.3668 0.064 Uiso 1 1 calc R . .
C15 C 0.3373(3) 0.4324(5) 0.3016(3) 0.0424(12) Uani 1 1 d . . .
H15 H 0.3288 0.3998 0.2614 0.051 Uiso 1 1 calc R . .
C16 C 0.2890(3) 0.5391(4) 0.2993(2) 0.0325(10) Uani 1 1 d . . .
C17 C 0.2230(3) 0.6091(4) 0.2357(2) 0.0297(10) Uani 1 1 d . . .
C18 C 0.2221(3) 0.5895(4) 0.1772(2) 0.0398(11) Uani 1 1 d . . .
H18 H 0.2640 0.5304 0.1776 0.048 Uiso 1 1 calc R . .
C19 C 0.1603(4) 0.6562(5) 0.1197(2) 0.0468(13) Uani 1 1 d . . .
H19 H 0.1599 0.6458 0.0800 0.056 Uiso 1 1 calc R . .
C20 C 0.0984(3) 0.7387(4) 0.1198(2) 0.0382(11) Uani 1 1 d . . .
H20 H 0.0537 0.7844 0.0798 0.046 Uiso 1 1 calc R . .
C21 C 0.1026(3) 0.7540(4) 0.1792(2) 0.0294(9) Uani 1 1 d . . .
C22 C 0.0355(3) 0.8361(4) 0.1782(2) 0.0305(10) Uani 1 1 d . . .
C23 C -0.0277(3) 0.8994(4) 0.1698(2) 0.0352(11) Uani 1 1 d . . .
N6 N 0.15795(19) 0.9519(2) 0.32414(15) 0.0329(8) Uani 1 1 d G . .
C24 C 0.0894(2) 0.9890(3) 0.33427(19) 0.0432(12) Uani 1 1 d G . .
C25 C 0.0736(3) 1.1171(3) 0.3377(3) 0.100(2) Uani 1 1 d G . .
H25 H 0.0268 1.1425 0.3447 0.120 Uiso 1 1 calc R . .
C26 C 0.1262(3) 1.2080(2) 0.3311(3) 0.100(2) Uani 1 1 d G . .
H26 H 0.1153 1.2955 0.3335 0.120 Uiso 1 1 calc R . .
C27 C 0.1947(3) 1.1709(2) 0.3210(3) 0.083(2) Uani 1 1 d G . .
H27 H 0.2307 1.2330 0.3164 0.099 Uiso 1 1 calc R . .
C28 C 0.2106(2) 1.0428(3) 0.31748(19) 0.0434(12) Uani 1 1 d G . .
C29 C 0.2772(3) 0.9971(4) 0.3041(2) 0.0332(10) Uani 1 1 d . . .
C30 C 0.3066(3) 1.0716(5) 0.2719(2) 0.0408(11) Uani 1 1 d . . .
H30 H 0.2828 1.1552 0.2576 0.049 Uiso 1 1 calc R . .
C31 C 0.3704(3) 1.0236(5) 0.2607(2) 0.0418(12) Uani 1 1 d . . .
H31 H 0.3893 1.0724 0.2369 0.050 Uiso 1 1 calc R . .
C32 C 0.4068(3) 0.9046(5) 0.2839(2) 0.0411(12) Uani 1 1 d . . .
H32 H 0.4530 0.8712 0.2781 0.049 Uiso 1 1 calc R . .
C33 C 0.3746(3) 0.8342(4) 0.3159(2) 0.0336(10) Uani 1 1 d . . .
H33 H 0.4000 0.7520 0.3322 0.040 Uiso 1 1 calc R . .
S1 S 0.13260(8) 0.27479(10) 0.12026(6) 0.0334(3) Uani 1 1 d D . .
O1 O 0.0729(2) 0.3623(3) 0.06617(18) 0.0442(8) Uani 1 1 d D . .
O2 O 0.2311(2) 0.2824(3) 0.14649(15) 0.0343(7) Uani 1 1 d D . .
O3 O 0.1139(2) 0.2628(3) 0.17180(18) 0.0486(9) Uani 1 1 d D . .
F1 F 0.0066(2) 0.1011(3) 0.04833(17) 0.0660(9) Uani 1 1 d D . .
F2 F 0.11225(19) 0.1186(3) 0.02759(14) 0.0482(7) Uani 1 1 d D . .
F3 F 0.1450(2) 0.0273(3) 0.11905(16) 0.0621(9) Uani 1 1 d D . .
C34 C 0.0974(3) 0.1226(4) 0.0768(3) 0.0414(12) Uani 1 1 d D . .
S2A S 0.6238(3) 0.6783(5) 0.4177(2) 0.0645(12) Uani 0.40 1 d PD A 1
O4A O 0.6675(13) 0.5630(14) 0.4138(9) 0.137(9) Uani 0.40 1 d PD A 1
O5A O 0.5503(7) 0.6551(16) 0.4243(6) 0.0645(12) Uani 0.40 1 d PD A 1
O6A O 0.6051(8) 0.7731(13) 0.3691(5) 0.070(4) Uani 0.40 1 d PD A 1
F4A F 0.7961(7) 0.7616(10) 0.4953(5) 0.071(3) Uani 0.40 1 d PD A 1
F5A F 0.7552(5) 0.6551(9) 0.5500(4) 0.058(2) Uani 0.40 1 d PD A 1
F6A F 0.7026(9) 0.8423(11) 0.5191(5) 0.114(5) Uani 0.40 1 d PD A 1
C35A C 0.7235(10) 0.7404(14) 0.4998(7) 0.114(5) Uani 0.40 1 d PD A 1
S2B S 0.6202(5) 0.6961(6) 0.4711(3) 0.0598(16) Uiso 0.24 1 d PD B 2
O4B O 0.5510(12) 0.6109(15) 0.4203(9) 0.058(6) Uiso 0.24 1 d PD B 2
O5B O 0.6975(11) 0.6209(16) 0.5257(8) 0.057(5) Uiso 0.24 1 d PD B 2
O6B O 0.5872(12) 0.7975(14) 0.4891(9) 0.074(5) Uiso 0.24 1 d PD B 2
F4B F 0.6167(12) 0.8431(16) 0.3806(8) 0.063(5) Uiso 0.24 1 d PD B 2
F5B F 0.7110(11) 0.6806(15) 0.4129(8) 0.086(5) Uiso 0.24 1 d PD B 2
F6B F 0.7463(10) 0.8429(15) 0.4759(8) 0.074(4) Uiso 0.24 1 d PD B 2
C35B C 0.6742(11) 0.7688(15) 0.4321(8) 0.047(6) Uiso 0.24 1 d PD B 2
S2C S 0.5942(4) 0.5903(5) 0.3884(3) 0.0469(12) Uiso 0.26 1 d PD C 3
O4C O 0.5050(8) 0.6319(14) 0.3326(7) 0.065(4) Uiso 0.26 1 d PD C 3
O5C O 0.6516(10) 0.5300(15) 0.3719(8) 0.056(4) Uiso 0.26 1 d PD C 3
O6C O 0.5983(11) 0.5291(14) 0.4431(6) 0.060(4) Uiso 0.26 1 d PD C 3
F4C F 0.6080(12) 0.8067(16) 0.4477(9) 0.107(5) Uiso 0.26 1 d PD C 3
F5C F 0.6593(14) 0.8084(19) 0.3829(9) 0.096(7) Uiso 0.26 1 d PD C 3
F6C F 0.7387(10) 0.7227(15) 0.4854(7) 0.076(4) Uiso 0.26 1 d PD C 3
C35C C 0.6534(13) 0.7399(16) 0.4281(9) 0.076(4) Uiso 0.26 1 d PD C 3
S2D S 0.6640(12) 0.6631(14) 0.4512(8) 0.057(4) Uiso 0.10 1 d PD D 4
O4D O 0.5757(18) 0.716(3) 0.4325(19) 0.060(12) Uiso 0.10 1 d PD D 4
O5D O 0.672(2) 0.584(2) 0.4059(14) 0.000(5) Uiso 0.10 1 d PD D 4
O6D O 0.724(3) 0.627(3) 0.5217(11) 0.043(13) Uiso 0.10 1 d PD D 4
F4D F 0.725(3) 0.896(3) 0.5040(17) 0.074(13) Uiso 0.10 1 d PD D 4
F5D F 0.671(3) 0.883(3) 0.4004(16) 0.098(14) Uiso 0.10 1 d PD D 4
F6D F 0.8088(19) 0.802(3) 0.4808(19) 0.068(11) Uiso 0.10 1 d PD D 4
C35D C 0.7204(19) 0.817(2) 0.4583(15) 0.068(11) Uiso 0.10 1 d PD D 4
N7A N 0.5000 0.2699(15) 0.2500 0.053(6) Uani 0.60 2 d SP E 5
C36A C 0.5000 0.3805(19) 0.2500 0.066(3) Uani 0.60 2 d SP E 5
C37A C 0.5000 0.5167(13) 0.2500 0.066(3) Uani 0.60 2 d SP E 5
H37A H 0.4769 0.5477 0.2043 0.098 Uiso 0.30 1 d PR E 5
H37B H 0.5641 0.5477 0.2824 0.098 Uiso 0.30 1 d PR E 5
H37C H 0.4590 0.5477 0.2633 0.098 Uiso 0.30 1 d PR E 5
N7B N 0.5000 0.243(3) 0.2500 0.070(14) Uiso 0.40 2 d SPD F 6
C36B C 0.5160(19) 0.338(2) 0.2708(13) 0.034(8) Uiso 0.20 1 d PD F 6
C37B C 0.5633(17) 0.470(2) 0.3051(12) 0.041(6) Uiso 0.20 1 d P F 6
H37D H 0.6188 0.4549 0.3513 0.061 Uiso 0.20 1 calc PR F 6
H37E H 0.5183 0.5225 0.3072 0.061 Uiso 0.20 1 calc PR F 6
H37F H 0.5821 0.5127 0.2782 0.061 Uiso 0.20 1 calc PR F 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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
N3 Fe1 N1 94.01(14) . .
N3 Fe1 N2 88.59(13) . .
N1 Fe1 N2 75.46(13) . .
N3 Fe1 N5 93.84(14) . .
N1 Fe1 N5 91.24(13) . .
N2 Fe1 N5 166.63(12) . .
N3 Fe1 N4 74.86(13) . .
N1 Fe1 N4 166.30(13) . .
N2 Fe1 N4 111.55(12) . .
N5 Fe1 N4 81.74(12) . .
N3 Fe1 N6 169.26(13) . .
N1 Fe1 N6 88.26(13) . .
N2 Fe1 N6 102.13(11) . .
N5 Fe1 N6 75.60(12) . .
N4 Fe1 N6 101.24(12) . .
C1 N1 C5 119.0(4) . .
C1 N1 Fe1 124.9(3) . .
C5 N1 Fe1 116.0(3) . .
C10 N2 C6 117.1(3) . .
C10 N2 Fe1 126.9(3) . .
C6 N2 Fe1 115.8(3) . .
C12 N3 C16 117.8(4) . .
C12 N3 Fe1 125.0(3) . .
C16 N3 Fe1 117.2(3) . .
C21 N4 C17 116.6(4) . .
C21 N4 Fe1 127.2(3) . .
C17 N4 Fe1 112.5(3) . .
C33 N5 C29 117.8(4) . .
C33 N5 Fe1 125.0(3) . .
C29 N5 Fe1 115.1(3) . .
N1 C1 C2 122.5(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 119.5(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 120.8(4) . .
N1 C5 C6 116.5(3) . .
C4 C5 C6 122.7(4) . .
N2 C6 C7 122.2(4) . .
N2 C6 C5 115.9(3) . .
C7 C6 C5 121.9(4) . .
C8 C7 C6 119.8(4) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 118.8(4) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C10 C9 C8 118.6(4) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N2 C10 C9 123.4(4) . .
N2 C10 C11 118.1(3) . .
C9 C10 C11 118.3(4) . .
C11 C11 C10 171.7(5) 2 .
N3 C12 C13 122.9(5) . .
N3 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C14 C13 C12 118.8(5) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.5(5) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 118.9(5) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
N3 C16 C15 122.0(4) . .
N3 C16 C17 115.0(4) . .
C15 C16 C17 123.0(4) . .
N4 C17 C18 122.7(4) . .
N4 C17 C16 116.3(4) . .
C18 C17 C16 121.0(4) . .
C19 C18 C17 119.2(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C20 C21 118.8(4) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
N4 C21 C20 123.3(4) . .
N4 C21 C22 118.2(4) . .
C20 C21 C22 118.5(4) . .
C23 C22 C21 172.3(5) . .
C22 C23 C24 170.1(5) . 2
C24 N6 C28 120.0 . .
C24 N6 Fe1 126.20(15) . .
C28 N6 Fe1 111.9(3) . .
C23 C24 N6 119.4(3) 2 .
C23 C24 C25 119.8(3) 2 .
N6 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 N6 120.0 . .
C27 C28 C29 123.2(3) . .
N6 C28 C29 116.7(3) . .
N5 C29 C30 122.0(4) . .
N5 C29 C28 116.4(4) . .
C30 C29 C28 121.6(4) . .
C31 C30 C29 119.2(5) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 119.7(5) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C33 118.5(4) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
N5 C33 C32 122.7(4) . .
N5 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
O1 S1 O3 115.4(2) . .
O1 S1 O2 115.01(19) . .
O3 S1 O2 114.3(2) . .
O1 S1 C34 102.5(2) . .
O3 S1 C34 104.2(2) . .
O2 S1 C34 103.2(2) . .
F1 C34 F3 107.7(4) . .
F1 C34 F2 107.6(4) . .
F3 C34 F2 107.3(4) . .
F1 C34 S1 111.1(3) . .
F3 C34 S1 111.8(3) . .
F2 C34 S1 111.1(3) . .
O5A S2A O6A 114.6(7) . .
O5A S2A O4A 113.5(11) . .
O6A S2A O4A 114.8(10) . .
O5A S2A C35A 107.8(8) . .
O6A S2A C35A 105.1(8) . .
O4A S2A C35A 99.1(8) . .
F6A C35A F4A 110.5(14) . .
F6A C35A F5A 107.2(12) . .
F4A C35A F5A 104.8(11) . .
F6A C35A S2A 113.0(10) . .
F4A C35A S2A 109.1(10) . .
F5A C35A S2A 111.9(10) . .
O6B S2B O4B 116.8(11) . .
O6B S2B O5B 118.0(11) . .
O4B S2B O5B 108.5(11) . .
O6B S2B C35B 104.5(9) . .
O4B S2B C35B 104.8(10) . .
O5B S2B C35B 102.2(9) . .
F4B C35B F6B 105.1(14) . .
F4B C35B F5B 110.2(14) . .
F6B C35B F5B 105.1(14) . .
F4B C35B S2B 113.3(12) . .
F6B C35B S2B 111.6(12) . .
F5B C35B S2B 111.1(12) . .
O5C S2C O6C 111.9(9) . .
O5C S2C O4C 116.1(9) . .
O6C S2C O4C 117.8(9) . .
O5C S2C C35C 105.0(9) . .
O6C S2C C35C 101.2(9) . .
O4C S2C C35C 102.2(9) . .
F4C C35C F6C 103.9(15) . .
F4C C35C F5C 109.0(16) . .
F6C C35C F5C 110.7(16) . .
F4C C35C S2C 111.9(14) . .
F6C C35C S2C 112.4(13) . .
F5C C35C S2C 108.7(14) . .
O5D S2D O6D 114.4(17) . .
O5D S2D O4D 122.0(18) . .
O6D S2D O4D 113.9(19) . .
O5D S2D C35D 107.9(14) . .
O6D S2D C35D 97.7(16) . .
O4D S2D C35D 95.6(15) . .
F6D C35D F4D 103(2) . .
F6D C35D F5D 113(2) . .
F4D C35D F5D 103(2) . .
F6D C35D S2D 111.4(18) . .
F4D C35D S2D 113.9(19) . .
F5D C35D S2D 111.6(19) . .
N7A C36A C37A 180.000(6) . .
C36A C37A H37A 109.5 . .
C36A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C36A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
N7B C36B C37B 166(3) . .
C36B C37B H37B 127.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.155(4) .
Fe1 N1 2.182(3) .
Fe1 N2 2.188(3) .
Fe1 N5 2.188(3) .
Fe1 N4 2.237(3) .
Fe1 N6 2.243(2) .
N1 C1 1.338(6) .
N1 C5 1.350(5) .
N2 C10 1.350(5) .
N2 C6 1.358(5) .
N3 C12 1.348(6) .
N3 C16 1.358(5) .
N4 C21 1.352(5) .
N4 C17 1.353(5) .
N5 C33 1.342(5) .
N5 C29 1.353(6) .
C1 C2 1.387(7) .
C1 H1 0.9500 .
C2 C3 1.376(7) .
C2 H2 0.9500 .
C3 C4 1.372(6) .
C3 H3 0.9500 .
C4 C5 1.394(6) .
C4 H4 0.9500 .
C5 C6 1.476(5) .
C6 C7 1.382(6) .
C7 C8 1.373(6) .
C7 H7 0.9500 .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.382(6) .
C9 H9 0.9500 .
C10 C11 1.440(5) .
C11 C11 1.193(8) 2
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.372(7) .
C13 H13 0.9500 .
C14 C15 1.388(7) .
C14 H14 0.9500 .
C15 C16 1.382(6) .
C15 H15 0.9500 .
C16 C17 1.480(6) .
C17 C18 1.400(6) .
C18 C19 1.363(7) .
C18 H18 0.9500 .
C19 C20 1.379(7) .
C19 H19 0.9500 .
C20 C21 1.389(6) .
C20 H20 0.9500 .
C21 C22 1.435(6) .
C22 C23 1.195(6) .
C23 C24 1.386(10) 2
N6 C24 1.3900 .
N6 C28 1.3900 .
C24 C23 1.386(5) 2
C24 C25 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.438(5) .
C29 C30 1.382(6) .
C30 C31 1.368(7) .
C30 H30 0.9500 .
C31 C32 1.373(7) .
C31 H31 0.9500 .
C32 C33 1.385(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
S1 O1 1.440(3) .
S1 O3 1.443(3) .
S1 O2 1.444(3) .
S1 C34 1.818(5) .
F1 C34 1.328(5) .
F2 C34 1.337(5) .
F3 C34 1.329(5) .
S2A O5A 1.385(11) .
S2A O6A 1.422(10) .
S2A O4A 1.462(13) .
S2A C35A 1.847(13) .
F4A C35A 1.336(15) .
F5A C35A 1.342(14) .
F6A C35A 1.297(13) .
S2B O6B 1.389(12) .
S2B O4B 1.437(13) .
S2B O5B 1.462(13) .
S2B C35B 1.817(14) .
F4B C35B 1.316(15) .
F5B C35B 1.346(15) .
F6B C35B 1.334(15) .
S2C O5C 1.407(12) .
S2C O6C 1.421(12) .
S2C O4C 1.420(12) .
S2C C35C 1.827(15) .
F4C C35C 1.320(16) .
F5C C35C 1.349(16) .
F6C C35C 1.338(16) .
S2D O5D 1.430(15) .
S2D O6D 1.441(15) .
S2D O4D 1.436(16) .
S2D C35D 1.849(16) .
F4D C35D 1.336(18) .
F5D C35D 1.337(17) .
F6D C35D 1.308(18) .
N7A C36A 1.17(2) .
C36A C37A 1.44(2) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
N7B C36B 1.083(19) .
C36B C37B 1.58(3) .
C37B H37B 0.9911 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Fe1 N1 C1 95.6(4) . .
N2 Fe1 N1 C1 -176.9(4) . .
N5 Fe1 N1 C1 1.7(4) . .
N4 Fe1 N1 C1 60.5(8) . .
N6 Fe1 N1 C1 -73.9(4) . .
N3 Fe1 N1 C5 -88.3(3) . .
N2 Fe1 N1 C5 -0.8(3) . .
N5 Fe1 N1 C5 177.7(3) . .
N4 Fe1 N1 C5 -123.5(5) . .
N6 Fe1 N1 C5 102.2(3) . .
N3 Fe1 N2 C10 -82.6(3) . .
N1 Fe1 N2 C10 -177.1(3) . .
N5 Fe1 N2 C10 176.7(5) . .
N4 Fe1 N2 C10 -9.5(3) . .
N6 Fe1 N2 C10 98.0(3) . .
N3 Fe1 N2 C6 91.5(3) . .
N1 Fe1 N2 C6 -3.0(3) . .
N5 Fe1 N2 C6 -9.3(7) . .
N4 Fe1 N2 C6 164.6(3) . .
N6 Fe1 N2 C6 -88.0(3) . .
N1 Fe1 N3 C12 17.4(4) . .
N2 Fe1 N3 C12 -58.0(4) . .
N5 Fe1 N3 C12 108.9(4) . .
N4 Fe1 N3 C12 -170.8(4) . .
N6 Fe1 N3 C12 119.3(7) . .
N1 Fe1 N3 C16 -161.7(3) . .
N2 Fe1 N3 C16 123.0(3) . .
N5 Fe1 N3 C16 -70.2(3) . .
N4 Fe1 N3 C16 10.2(3) . .
N6 Fe1 N3 C16 -59.7(8) . .
N3 Fe1 N4 C21 -175.0(3) . .
N1 Fe1 N4 C21 -138.5(5) . .
N2 Fe1 N4 C21 102.7(3) . .
N5 Fe1 N4 C21 -78.7(3) . .
N6 Fe1 N4 C21 -5.3(3) . .
N3 Fe1 N4 C17 -17.5(3) . .
N1 Fe1 N4 C17 19.0(7) . .
N2 Fe1 N4 C17 -99.8(3) . .
N5 Fe1 N4 C17 78.8(3) . .
N6 Fe1 N4 C17 152.3(3) . .
N3 Fe1 N5 C33 8.0(3) . .
N1 Fe1 N5 C33 102.1(3) . .
N2 Fe1 N5 C33 108.2(6) . .
N4 Fe1 N5 C33 -66.1(3) . .
N6 Fe1 N5 C33 -170.0(3) . .
N3 Fe1 N5 C29 171.1(3) . .
N1 Fe1 N5 C29 -94.8(3) . .
N2 Fe1 N5 C29 -88.8(6) . .
N4 Fe1 N5 C29 97.0(3) . .
N6 Fe1 N5 C29 -6.9(3) . .
C5 N1 C1 C2 -0.2(8) . .
Fe1 N1 C1 C2 175.7(4) . .
N1 C1 C2 C3 -0.3(9) . .
C1 C2 C3 C4 0.7(8) . .
C2 C3 C4 C5 -0.6(7) . .
C1 N1 C5 C4 0.3(7) . .
Fe1 N1 C5 C4 -176.0(3) . .
C1 N1 C5 C6 -179.4(4) . .
Fe1 N1 C5 C6 4.3(5) . .
C3 C4 C5 N1 0.1(7) . .
C3 C4 C5 C6 179.8(4) . .
C10 N2 C6 C7 -0.3(5) . .
Fe1 N2 C6 C7 -175.0(3) . .
C10 N2 C6 C5 -179.1(3) . .
Fe1 N2 C6 C5 6.2(4) . .
N1 C5 C6 N2 -7.0(5) . .
C4 C5 C6 N2 173.3(4) . .
N1 C5 C6 C7 174.1(4) . .
C4 C5 C6 C7 -5.6(6) . .
N2 C6 C7 C8 0.8(6) . .
C5 C6 C7 C8 179.5(4) . .
C6 C7 C8 C9 0.5(6) . .
C7 C8 C9 C10 -2.2(6) . .
C6 N2 C10 C9 -1.5(5) . .
Fe1 N2 C10 C9 172.5(3) . .
C6 N2 C10 C11 173.9(3) . .
Fe1 N2 C10 C11 -12.1(5) . .
C8 C9 C10 N2 2.8(6) . .
C8 C9 C10 C11 -172.7(4) . .
C16 N3 C12 C13 1.3(7) . .
Fe1 N3 C12 C13 -177.8(4) . .
N3 C12 C13 C14 0.3(9) . .
C12 C13 C14 C15 -1.9(9) . .
C13 C14 C15 C16 2.0(8) . .
C12 N3 C16 C15 -1.2(7) . .
Fe1 N3 C16 C15 177.9(3) . .
C12 N3 C16 C17 178.9(4) . .
Fe1 N3 C16 C17 -2.0(5) . .
C14 C15 C16 N3 -0.4(7) . .
C14 C15 C16 C17 179.5(4) . .
C21 N4 C17 C18 3.6(6) . .
Fe1 N4 C17 C18 -156.5(3) . .
C21 N4 C17 C16 -177.4(3) . .
Fe1 N4 C17 C16 22.5(4) . .
N3 C16 C17 N4 -14.3(5) . .
C15 C16 C17 N4 165.8(4) . .
N3 C16 C17 C18 164.7(4) . .
C15 C16 C17 C18 -15.2(7) . .
N4 C17 C18 C19 -0.9(7) . .
C16 C17 C18 C19 -179.8(4) . .
C17 C18 C19 C20 -1.8(7) . .
C18 C19 C20 C21 1.7(7) . .
C17 N4 C21 C20 -3.8(6) . .
Fe1 N4 C21 C20 153.0(3) . .
C17 N4 C21 C22 175.0(4) . .
Fe1 N4 C21 C22 -28.3(5) . .
C19 C20 C21 N4 1.2(6) . .
C19 C20 C21 C22 -177.5(4) . .
N3 Fe1 N6 C24 179.5(6) . .
N1 Fe1 N6 C24 -78.1(2) . .
N2 Fe1 N6 C24 -3.3(2) . .
N5 Fe1 N6 C24 -169.8(2) . .
N4 Fe1 N6 C24 111.9(2) . .
N3 Fe1 N6 C28 -16.6(7) . .
N1 Fe1 N6 C28 85.90(19) . .
N2 Fe1 N6 C28 160.63(18) . .
N5 Fe1 N6 C28 -5.83(18) . .
N4 Fe1 N6 C28 -84.17(19) . .
C28 N6 C24 C23 169.9(4) . 2
Fe1 N6 C24 C23 -27.3(4) . 2
C28 N6 C24 C25 0.0 . .
Fe1 N6 C24 C25 162.8(3) . .
C23 C24 C25 C26 -169.9(4) 2 .
N6 C24 C25 C26 0.0 . .
C24 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 N6 0.0 . .
C26 C27 C28 C29 177.2(4) . .
C24 N6 C28 C27 0.0 . .
Fe1 N6 C28 C27 -165.1(2) . .
C24 N6 C28 C29 -177.4(4) . .
Fe1 N6 C28 C29 17.6(3) . .
C33 N5 C29 C30 3.3(6) . .
Fe1 N5 C29 C30 -161.1(3) . .
C33 N5 C29 C28 -176.9(3) . .
Fe1 N5 C29 C28 18.7(5) . .
C27 C28 C29 N5 158.0(3) . .
N6 C28 C29 N5 -24.8(5) . .
C27 C28 C29 C30 -22.2(6) . .
N6 C28 C29 C30 155.0(4) . .
N5 C29 C30 C31 -0.5(7) . .
C28 C29 C30 C31 179.8(4) . .
C29 C30 C31 C32 -2.5(7) . .
C30 C31 C32 C33 2.5(7) . .
C29 N5 C33 C32 -3.2(6) . .
Fe1 N5 C33 C32 159.4(3) . .
C31 C32 C33 N5 0.4(7) . .
O1 S1 C34 F1 -59.3(4) . .
O3 S1 C34 F1 61.2(4) . .
O2 S1 C34 F1 -179.1(3) . .
O1 S1 C34 F3 -179.7(3) . .
O3 S1 C34 F3 -59.1(4) . .
O2 S1 C34 F3 60.6(4) . .
O1 S1 C34 F2 60.5(4) . .
O3 S1 C34 F2 -179.0(3) . .
O2 S1 C34 F2 -59.3(4) . .
O5A S2A C35A F6A -57.7(15) . .
O6A S2A C35A F6A 65.0(14) . .
O4A S2A C35A F6A -176.1(14) . .
O5A S2A C35A F4A 178.9(11) . .
O6A S2A C35A F4A -58.4(11) . .
O4A S2A C35A F4A 60.5(13) . .
O5A S2A C35A F5A 63.4(12) . .
O6A S2A C35A F5A -173.9(10) . .
O4A S2A C35A F5A -54.9(13) . .
O6B S2B C35B F4B -56.3(16) . .
O4B S2B C35B F4B 67.1(16) . .
O5B S2B C35B F4B -179.8(14) . .
O6B S2B C35B F6B 62.1(15) . .
O4B S2B C35B F6B -174.5(14) . .
O5B S2B C35B F6B -61.4(15) . .
O6B S2B C35B F5B 179.1(13) . .
O4B S2B C35B F5B -57.5(15) . .
O5B S2B C35B F5B 55.5(15) . .
O5C S2C C35C F4C -178.7(14) . .
O6C S2C C35C F4C -62.3(16) . .
O4C S2C C35C F4C 59.7(16) . .
O5C S2C C35C F6C -62.2(16) . .
O6C S2C C35C F6C 54.3(16) . .
O4C S2C C35C F6C 176.3(14) . .
O5C S2C C35C F5C 60.8(16) . .
O6C S2C C35C F5C 177.3(14) . .
O4C S2C C35C F5C -60.8(16) . .
O5D S2D C35D F6D -59(3) . .
O6D S2D C35D F6D 60(3) . .
O4D S2D C35D F6D 175(3) . .
O5D S2D C35D F4D -174(2) . .
O6D S2D C35D F4D -56(3) . .
O4D S2D C35D F4D 59(3) . .
O5D S2D C35D F5D 69(3) . .
O6D S2D C35D F5D -172(3) . .
O4D S2D C35D F5D -57(3) . .
