#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:06:38 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041266.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_7041266
loop_
_publ_author_name
'Ide, Yuki'
'Murai, Nami'
'Ishimae, Hiroki'
'Suzuki, Masaaki'
'Mori, Shigeki'
'Takahashi, Masashi'
'Nakamura, Mikio'
'Yoshino, Katsumi'
'Ikeue, Takahisa'
_publ_section_title
;
 Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states
 in six-coordinate iron(iii) porphyrin complexes having two pyridine-N
 oxide derivatives.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              242
_journal_page_last               249
_journal_paper_doi               10.1039/c6dt03859j
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C66 H60 Cl2 Fe N6 O2, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C68 H64 B Cl6 F4 Fe N6 O2'
_chemical_formula_weight         1352.61
_chemical_name_systematic        FeTMP4ClPYNO2BF4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.92(2)
_cell_angle_beta                 95.24(2)
_cell_angle_gamma                100.087(16)
_cell_formula_units_Z            2
_cell_length_a                   12.983(5)
_cell_length_b                   13.837(5)
_cell_length_c                   19.824(6)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.01
_cell_volume                     3252(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55424
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.010
_diffrn_source                   'Varimax 50 kV 18 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         15661
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12684
_reflns_number_total             15661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03859j3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7041264--7041268.cif.'
_cod_original_cell_volume        3252.3(19)
_cod_database_code               7041266
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.0000 0.01773(12) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 0.5000 0.01995(12) Uani 1 2 d S . P . .
Cl1 Cl -0.05301(7) 0.39009(11) 0.05750(7) 0.0740(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73129(6) 0.49742(6) 0.16834(4) 0.03152(17) Uani 1 1 d . . . . .
Cl3 Cl 0.25512(9) 0.94289(7) 0.01818(6) 0.0556(3) Uani 1 1 d . . . . .
Cl4 Cl 0.31783(6) 0.75073(6) 0.01888(4) 0.03549(18) Uani 1 1 d . . . . .
F1 F 0.12664(17) 0.85246(16) 0.27528(11) 0.0458(5) Uani 1 1 d . . . . .
F2 F -0.02531(15) 0.73900(18) 0.20402(12) 0.0486(5) Uani 1 1 d . . . . .
F3 F 0.12407(15) 0.76054(16) 0.15487(10) 0.0407(5) Uani 1 1 d . . . . .
F4 F 0.11509(14) 0.67576(15) 0.23593(10) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.34895(14) 0.51802(15) -0.02443(10) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.96926(18) 0.60644(16) 0.45516(11) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.44616(17) 0.33957(16) -0.03078(11) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.48420(17) 0.51659(17) 0.10523(11) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.26089(17) 0.48213(18) -0.00245(12) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.89525(18) 0.54537(18) 0.57006(12) 0.0223(5) Uani 1 1 d . . . . .
N5 N 0.88268(18) 0.37677(18) 0.43205(12) 0.0216(5) Uani 1 1 d . . . . .
N6 N 0.91396(19) 0.57728(18) 0.38840(12) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.4354(2) 0.2662(2) -0.10048(14) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.4023(2) 0.1619(2) -0.09913(15) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.3890 0.0974 -0.1396 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3938(2) 0.1732(2) -0.02923(15) 0.0275(6) Uani 1 1 d . . . . .
H3 H 0.3731 0.1179 -0.0119 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4218(2) 0.2841(2) 0.01389(14) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.4244(2) 0.3281(2) 0.08928(15) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.4536(2) 0.4367(2) 0.13089(14) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.4577(2) 0.4825(2) 0.20867(14) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.4396 0.4454 0.2399 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4923(2) 0.5885(2) 0.22896(14) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.5030 0.6389 0.2770 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5096(2) 0.6102(2) 0.16443(14) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.5454(2) 0.7116(2) 0.16292(14) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.3940(2) 0.2558(2) 0.12995(14) 0.0222(5) Uani 1 1 d . . . . .
C12 C 0.2882(2) 0.2326(2) 0.14085(14) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.2620(2) 0.1705(2) 0.18175(15) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.1902 0.1535 0.1880 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3375(3) 0.1325(2) 0.21372(16) 0.0302(7) Uani 1 1 d . . . . .
C15 C 0.4406(3) 0.1550(2) 0.20152(17) 0.0324(7) Uani 1 1 d . . . . .
H15 H 0.4929 0.1287 0.2223 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4702(2) 0.2151(2) 0.15955(17) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.2042(2) 0.2762(2) 0.11069(17) 0.0308(6) Uani 1 1 d . . . . .
H17A H 0.2154 0.3519 0.1385 0.037 Uiso 1 1 calc R U . . .
H17B H 0.1341 0.2403 0.1144 0.037 Uiso 1 1 calc R U . . .
H17C H 0.2086 0.2648 0.0595 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3070(3) 0.0695(3) 0.26122(19) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.2910 0.1161 0.3068 0.053 Uiso 1 1 calc R U . . .
H18B H 0.3660 0.0386 0.2718 0.053 Uiso 1 1 calc R U . . .
H18C H 0.2444 0.0131 0.2356 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5839(3) 0.2339(3) 0.1481(2) 0.0492(10) Uani 1 1 d . . . . .
H19A H 0.5896 0.1873 0.0993 0.059 Uiso 1 1 calc R U . . .
H19B H 0.6282 0.2192 0.1846 0.059 Uiso 1 1 calc R U . . .
H19C H 0.6080 0.3075 0.1528 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5634(2) 0.8026(2) 0.23442(14) 0.0220(5) Uani 1 1 d . . . . .
C21 C 0.4754(2) 0.8360(2) 0.26439(15) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.4930(2) 0.9169(2) 0.33297(15) 0.0255(6) Uani 1 1 d . . . . .
H22 H 0.4339 0.9399 0.3531 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5941(3) 0.9644(2) 0.37215(16) 0.0295(6) Uani 1 1 d . . . . .
C24 C 0.6801(2) 0.9323(2) 0.34098(16) 0.0303(6) Uani 1 1 d . . . . .
H24 H 0.7498 0.9656 0.3668 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6665(2) 0.8521(2) 0.27247(15) 0.0254(6) Uani 1 1 d . . . . .
C26 C 0.3642(2) 0.7867(2) 0.22541(16) 0.0298(6) Uani 1 1 d . . . . .
H26A H 0.3607 0.7791 0.1742 0.036 Uiso 1 1 calc R U . . .
H26B H 0.3167 0.8316 0.2478 0.036 Uiso 1 1 calc R U . . .
H26C H 0.3423 0.7172 0.2286 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6082(3) 1.0458(3) 0.44826(17) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.6021 1.0102 0.4833 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5533 1.0868 0.4509 0.047 Uiso 1 1 calc R U . . .
H27C H 0.6783 1.0930 0.4598 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7625(2) 0.8195(3) 0.24149(17) 0.0344(7) Uani 1 1 d . . . . .
H28A H 0.7567 0.7441 0.2313 0.041 Uiso 1 1 calc R U . . .
H28B H 0.8267 0.8599 0.2767 0.041 Uiso 1 1 calc R U . . .
H28C H 0.7663 0.8333 0.1964 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1899(2) 0.3967(2) -0.04958(15) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.2072 0.3573 -0.0950 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0925(2) 0.3670(3) -0.03165(19) 0.0382(8) Uani 1 1 d . . . . .
H30 H 0.0414 0.3081 -0.0648 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0702(2) 0.4241(3) 0.0353(2) 0.0406(8) Uani 1 1 d . . . . .
C32 C 0.1449(3) 0.5087(3) 0.08419(18) 0.0361(8) Uani 1 1 d . . . . .
H32 H 0.1306 0.5464 0.1310 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2402(2) 0.5370(2) 0.06367(15) 0.0265(6) Uani 1 1 d . . . . .
H33 H 0.2920 0.5958 0.0962 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9155(2) 0.6338(2) 0.63285(15) 0.0257(6) Uani 1 1 d . . . . .
C35 C 0.8207(2) 0.6390(2) 0.66498(16) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.8130 0.6919 0.7085 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7447(2) 0.5550(2) 0.62206(16) 0.0302(6) Uani 1 1 d . . . . .
H36 H 0.6739 0.5380 0.6300 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7907(2) 0.4956(2) 0.56161(15) 0.0252(6) Uani 1 1 d . . . . .
C38 C 0.7368(2) 0.4031(2) 0.50456(15) 0.0238(6) Uani 1 1 d . . . . .
C39 C 0.7820(2) 0.3468(2) 0.44499(14) 0.0228(5) Uani 1 1 d . . . . .
C40 C 0.7294(2) 0.2479(2) 0.38906(15) 0.0269(6) Uani 1 1 d . . . . .
H40 H 0.6587 0.2110 0.3847 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7993(2) 0.2171(2) 0.34360(15) 0.0263(6) Uani 1 1 d . . . . .
H41 H 0.7867 0.1544 0.3017 0.032 Uiso 1 1 calc R U . . .
C42 C 0.8962(2) 0.2969(2) 0.37054(14) 0.0226(5) Uani 1 1 d . . . . .
C43 C 0.9886(2) 0.2916(2) 0.33949(14) 0.0232(6) Uani 1 1 d . . . . .
C44 C 0.6247(2) 0.3569(2) 0.50827(15) 0.0256(6) Uani 1 1 d . . . . .
C45 C 0.5391(2) 0.3582(2) 0.46000(16) 0.0291(6) Uani 1 1 d . . . . .
C46 C 0.4363(2) 0.3118(2) 0.46352(17) 0.0315(7) Uani 1 1 d . . . . .
H46 H 0.3787 0.3121 0.4305 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4163(2) 0.2650(2) 0.51439(17) 0.0322(7) Uani 1 1 d . . . . .
C48 C 0.5010(2) 0.2645(2) 0.56174(16) 0.0294(6) Uani 1 1 d . . . . .
H48 H 0.4878 0.2332 0.5968 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6057(2) 0.3087(2) 0.55970(15) 0.0270(6) Uani 1 1 d . . . . .
C50 C 0.5550(3) 0.4100(3) 0.40418(17) 0.0344(7) Uani 1 1 d . . . . .
H50A H 0.5793 0.4865 0.4292 0.041 Uiso 1 1 calc R U . . .
H50B H 0.4878 0.3946 0.3717 0.041 Uiso 1 1 calc R U . . .
H50C H 0.6083 0.3825 0.3757 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3046(3) 0.2125(3) 0.5161(2) 0.0479(9) Uani 1 1 d . . . . .
H51A H 0.2982 0.2159 0.5657 0.058 Uiso 1 1 calc R U . . .
H51B H 0.2889 0.1387 0.4831 0.058 Uiso 1 1 calc R U . . .
H51C H 0.2543 0.2491 0.5006 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6949(3) 0.3011(3) 0.61085(16) 0.0334(7) Uani 1 1 d . . . . .
H52A H 0.7175 0.3677 0.6525 0.040 Uiso 1 1 calc R U . . .
H52B H 0.7548 0.2867 0.5852 0.040 Uiso 1 1 calc R U . . .
H52C H 0.6703 0.2438 0.6280 0.040 Uiso 1 1 calc R U . . .
C53 C 0.9830(2) 0.1966(2) 0.27204(15) 0.0248(6) Uani 1 1 d . . . . .
C54 C 0.9446(2) 0.1973(2) 0.20409(15) 0.0285(6) Uani 1 1 d . . . . .
C55 C 0.9379(3) 0.1076(3) 0.14181(17) 0.0362(7) Uani 1 1 d . . . . .
H55 H 0.9129 0.1083 0.0954 0.043 Uiso 1 1 calc R U . . .
C56 C 0.9669(3) 0.0185(3) 0.14654(18) 0.0375(8) Uani 1 1 d . . . . .
C57 C 1.0039(3) 0.0188(3) 0.21410(19) 0.0391(8) Uani 1 1 d . . . . .
H57 H 1.0239 -0.0424 0.2177 0.047 Uiso 1 1 calc R U . . .
C58 C 1.0126(3) 0.1067(2) 0.27744(18) 0.0347(7) Uani 1 1 d . . . . .
C59 C 0.9095(3) 0.2918(3) 0.19710(18) 0.0430(8) Uani 1 1 d . . . . .
H59A H 0.8614 0.3141 0.2318 0.052 Uiso 1 1 calc R U . . .
H59B H 0.8726 0.2735 0.1475 0.052 Uiso 1 1 calc R U . . .
H59C H 0.9715 0.3494 0.2074 0.052 Uiso 1 1 calc R U . . .
C60 C 0.9561(4) -0.0791(3) 0.0782(2) 0.0585(11) Uani 1 1 d . . . . .
H60A H 0.8903 -0.1297 0.0735 0.070 Uiso 1 1 calc R U . . .
H60B H 1.0167 -0.1116 0.0818 0.070 Uiso 1 1 calc R U . . .
H60C H 0.9545 -0.0587 0.0355 0.070 Uiso 1 1 calc R U . . .
C61 C 1.0525(4) 0.1024(3) 0.3504(2) 0.0600(12) Uani 1 1 d . . . . .
H61A H 1.0745 0.0357 0.3429 0.072 Uiso 1 1 calc R U . . .
H61B H 0.9957 0.1072 0.3799 0.072 Uiso 1 1 calc R U . . .
H61C H 1.1131 0.1614 0.3756 0.072 Uiso 1 1 calc R U . . .
C62 C 0.9659(2) 0.5816(2) 0.33341(16) 0.0305(7) Uani 1 1 d . . . . .
H62 H 1.0412 0.6011 0.3418 0.037 Uiso 1 1 calc R U . . .
C63 C 0.9104(2) 0.5577(2) 0.26493(16) 0.0290(6) Uani 1 1 d . . . . .
H63 H 0.9469 0.5616 0.2262 0.035 Uiso 1 1 calc R U . . .
C64 C 0.8013(2) 0.5281(2) 0.25340(15) 0.0251(6) Uani 1 1 d . . . . .
C65 C 0.7490(2) 0.5242(2) 0.31075(16) 0.0295(6) Uani 1 1 d . . . . .
H65 H 0.6738 0.5042 0.3035 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8076(2) 0.5497(2) 0.37828(16) 0.0294(6) Uani 1 1 d . . . . .
H66 H 0.7727 0.5478 0.4180 0.035 Uiso 1 1 calc R U . . .
C67 C 0.2908(3) 0.8724(3) 0.07179(19) 0.0404(8) Uani 1 1 d . . . . .
H67A H 0.2325 0.8592 0.0986 0.048 Uiso 1 1 calc R U . . .
H67B H 0.3544 0.9154 0.1080 0.048 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0786(4) 0.8468(5) 0.4095(3) 0.0908(16) Uani 0.656(3) 1 d D . P A 1
Cl6 Cl 0.10726(12) 0.84557(12) 0.49823(9) 0.0514(5) Uani 0.656(3) 1 d D . P A 1
C68 C 0.0594(5) 0.8912(5) 0.4309(3) 0.0502(16) Uani 0.656(3) 1 d D . P A 1
H68A H 0.0784 0.9692 0.4491 0.060 Uiso 0.656(3) 1 calc R U P A 1
H68B H 0.0919 0.8641 0.3868 0.060 Uiso 0.656(3) 1 calc R U P A 1
Cl5A Cl 0.1298(3) 0.9524(3) 0.4773(2) 0.0767(13) Uani 0.344(3) 1 d D . P A 2
Cl6A Cl -0.0806(6) 0.8306(7) 0.4138(7) 0.082(3) Uani 0.344(3) 1 d D . P A 2
C68A C 0.0542(8) 0.8288(10) 0.4260(10) 0.079(5) Uani 0.344(3) 1 d D . P A 2
H68C H 0.0652 0.7792 0.4507 0.094 Uiso 0.344(3) 1 calc R U P A 2
H68D H 0.0773 0.8035 0.3780 0.094 Uiso 0.344(3) 1 calc R U P A 2
B1 B 0.0850(3) 0.7577(3) 0.2179(2) 0.0332(8) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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
N2 Fe1 N2 180.0 2_665 .
N2 Fe1 O1 93.23(8) 2_665 2_665
N2 Fe1 O1 86.77(8) . 2_665
N2 Fe1 O1 86.77(8) 2_665 .
N2 Fe1 O1 93.24(8) . .
O1 Fe1 O1 180.0 2_665 .
N2 Fe1 N1 89.24(9) 2_665 2_665
N2 Fe1 N1 90.76(9) . 2_665
O1 Fe1 N1 91.00(8) 2_665 2_665
O1 Fe1 N1 89.00(8) . 2_665
N2 Fe1 N1 90.76(9) 2_665 .
N2 Fe1 N1 89.24(9) . .
O1 Fe1 N1 89.00(8) 2_665 .
O1 Fe1 N1 91.00(8) . .
N1 Fe1 N1 180.0 2_665 .
O2 Fe2 O2 180.0 2_766 .
O2 Fe2 N5 96.13(9) 2_766 2_766
O2 Fe2 N5 83.87(9) . 2_766
O2 Fe2 N5 83.87(9) 2_766 .
O2 Fe2 N5 96.13(9) . .
N5 Fe2 N5 180.0 2_766 .
O2 Fe2 N4 89.17(9) 2_766 2_766
O2 Fe2 N4 90.83(9) . 2_766
N5 Fe2 N4 89.83(9) 2_766 2_766
N5 Fe2 N4 90.17(9) . 2_766
O2 Fe2 N4 90.83(9) 2_766 .
O2 Fe2 N4 89.17(9) . .
N5 Fe2 N4 90.17(9) 2_766 .
N5 Fe2 N4 89.83(9) . .
N4 Fe2 N4 180.0 2_766 .
N3 O1 Fe1 128.15(15) . .
N6 O2 Fe2 122.40(16) . .
C4 N1 C1 107.0(2) . .
C4 N1 Fe1 127.15(17) . .
C1 N1 Fe1 125.69(17) . .
C6 N2 C9 107.3(2) . .
C6 N2 Fe1 126.78(17) . .
C9 N2 Fe1 125.78(17) . .
O1 N3 C33 119.4(2) . .
O1 N3 C29 118.9(2) . .
C33 N3 C29 121.4(2) . .
C37 N4 C34 107.3(2) . .
C37 N4 Fe2 126.39(18) . .
C34 N4 Fe2 126.26(19) . .
C39 N5 C42 106.7(2) . .
C39 N5 Fe2 126.78(18) . .
C42 N5 Fe2 125.59(19) . .
O2 N6 C66 119.5(2) . .
O2 N6 C62 119.1(2) . .
C66 N6 C62 121.3(2) . .
N1 C1 C10 126.1(2) . 2_665
N1 C1 C2 109.1(2) . .
C10 C1 C2 124.8(2) 2_665 .
C3 C2 C1 107.1(2) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.8(2) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 125.8(2) . .
N1 C4 C3 109.0(2) . .
C5 C4 C3 125.3(2) . .
C4 C5 C6 124.6(2) . .
C4 C5 C11 118.9(2) . .
C6 C5 C11 116.5(2) . .
N2 C6 C5 126.4(2) . .
N2 C6 C7 108.8(2) . .
C5 C6 C7 124.9(2) . .
C8 C7 C6 107.4(2) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C10 126.3(2) . .
N2 C9 C8 109.0(2) . .
C10 C9 C8 124.7(2) . .
C1 C10 C9 125.3(2) 2_665 .
C1 C10 C20 118.2(2) 2_665 .
C9 C10 C20 116.5(2) . .
C16 C11 C12 119.5(3) . .
C16 C11 C5 121.0(3) . .
C12 C11 C5 119.4(2) . .
C13 C12 C11 119.1(3) . .
C13 C12 C17 119.7(3) . .
C11 C12 C17 121.1(2) . .
C14 C13 C12 122.0(3) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C15 C14 C13 117.9(3) . .
C15 C14 C18 121.5(3) . .
C13 C14 C18 120.6(3) . .
C14 C15 C16 122.0(3) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C15 C16 C11 119.3(3) . .
C15 C16 C19 118.3(3) . .
C11 C16 C19 122.4(3) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 119.8(2) . .
C25 C20 C10 120.7(2) . .
C21 C20 C10 119.5(2) . .
C22 C21 C20 118.9(3) . .
C22 C21 C26 119.3(3) . .
C20 C21 C26 121.8(2) . .
C23 C22 C21 121.8(3) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C24 118.4(3) . .
C22 C23 C27 119.7(3) . .
C24 C23 C27 121.8(3) . .
C23 C24 C25 121.7(3) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C24 C25 C20 119.2(3) . .
C24 C25 C28 119.6(3) . .
C20 C25 C28 121.2(3) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 C30 119.8(3) . .
N3 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 119.0(3) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C30 C31 C32 120.7(3) . .
C30 C31 Cl1 119.5(3) . .
C32 C31 Cl1 119.8(3) . .
C33 C32 C31 118.5(3) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
N3 C33 C32 120.6(3) . .
N3 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
N4 C34 C43 126.1(3) . 2_766
N4 C34 C35 109.0(2) . .
C43 C34 C35 124.9(3) 2_766 .
C36 C35 C34 107.6(3) . .
C36 C35 H35 126.2 . .
C34 C35 H35 126.2 . .
C35 C36 C37 107.6(3) . .
C35 C36 H36 126.2 . .
C37 C36 H36 126.2 . .
N4 C37 C38 126.3(3) . .
N4 C37 C36 108.5(2) . .
C38 C37 C36 125.2(3) . .
C37 C38 C39 124.6(3) . .
C37 C38 C44 118.0(2) . .
C39 C38 C44 117.3(2) . .
N5 C39 C38 125.7(3) . .
N5 C39 C40 109.5(2) . .
C38 C39 C40 124.8(3) . .
C41 C40 C39 107.4(3) . .
C41 C40 H40 126.3 . .
C39 C40 H40 126.3 . .
C40 C41 C42 107.4(2) . .
C40 C41 H41 126.3 . .
C42 C41 H41 126.3 . .
N5 C42 C43 126.5(3) . .
N5 C42 C41 109.0(2) . .
C43 C42 C41 124.5(2) . .
C34 C43 C42 124.9(2) 2_766 .
C34 C43 C53 118.6(2) 2_766 .
C42 C43 C53 116.5(2) . .
C45 C44 C49 119.7(3) . .
C45 C44 C38 121.0(3) . .
C49 C44 C38 119.2(3) . .
C46 C45 C44 119.4(3) . .
C46 C45 C50 118.7(3) . .
C44 C45 C50 121.8(3) . .
C47 C46 C45 121.5(3) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C48 C47 C46 118.5(3) . .
C48 C47 C51 120.7(3) . .
C46 C47 C51 120.7(3) . .
C47 C48 C49 122.1(3) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C48 C49 C44 118.6(3) . .
C48 C49 C52 119.3(3) . .
C44 C49 C52 122.0(3) . .
C45 C50 H50A 109.5 . .
C45 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C45 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C47 C51 H51A 109.5 . .
C47 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C47 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C58 120.0(3) . .
C54 C53 C43 119.6(3) . .
C58 C53 C43 120.4(3) . .
C53 C54 C55 119.1(3) . .
C53 C54 C59 121.0(3) . .
C55 C54 C59 119.9(3) . .
C56 C55 C54 121.4(3) . .
C56 C55 H55 119.3 . .
C54 C55 H55 119.3 . .
C57 C56 C55 118.8(3) . .
C57 C56 C60 120.8(3) . .
C55 C56 C60 120.4(3) . .
C56 C57 C58 121.6(3) . .
C56 C57 H57 119.2 . .
C58 C57 H57 119.2 . .
C53 C58 C57 119.1(3) . .
C53 C58 C61 121.4(3) . .
C57 C58 C61 119.5(3) . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C60 H60A 109.5 . .
C56 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C56 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N6 C62 C63 120.3(3) . .
N6 C62 H62 119.9 . .
C63 C62 H62 119.9 . .
C64 C63 C62 119.2(3) . .
C64 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
C63 C64 C65 119.8(3) . .
C63 C64 Cl2 119.7(2) . .
C65 C64 Cl2 120.6(2) . .
C66 C65 C64 119.0(3) . .
C66 C65 H65 120.5 . .
C64 C65 H65 120.5 . .
N6 C66 C65 120.5(3) . .
N6 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
Cl3 C67 Cl4 111.94(19) . .
Cl3 C67 H67A 109.2 . .
Cl4 C67 H67A 109.2 . .
Cl3 C67 H67B 109.2 . .
Cl4 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
Cl5 C68 Cl6 108.7(4) . .
Cl5 C68 H68A 110.0 . .
Cl6 C68 H68A 110.0 . .
Cl5 C68 H68B 110.0 . .
Cl6 C68 H68B 110.0 . .
H68A C68 H68B 108.3 . .
Cl5A C68A Cl6A 111.1(8) . .
Cl5A C68A H68C 109.4 . .
Cl6A C68A H68C 109.4 . .
Cl5A C68A H68D 109.4 . .
Cl6A C68A H68D 109.4 . .
H68C C68A H68D 108.0 . .
F1 B1 F2 110.8(3) . .
F1 B1 F3 110.0(3) . .
F2 B1 F3 108.5(3) . .
F1 B1 F4 108.8(3) . .
F2 B1 F4 109.3(3) . .
F3 B1 F4 109.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.053(2) 2_665
Fe1 N2 2.053(2) .
Fe1 O1 2.055(2) 2_665
Fe1 O1 2.055(2) .
Fe1 N1 2.060(2) 2_665
Fe1 N1 2.060(2) .
Fe2 O2 2.038(2) 2_766
Fe2 O2 2.038(2) .
Fe2 N5 2.048(2) 2_766
Fe2 N5 2.048(2) .
Fe2 N4 2.055(2) 2_766
Fe2 N4 2.055(2) .
Cl1 C31 1.726(3) .
Cl2 C64 1.717(3) .
Cl3 C67 1.752(3) .
Cl4 C67 1.769(3) .
F1 B1 1.389(4) .
F2 B1 1.394(4) .
F3 B1 1.401(4) .
F4 B1 1.405(4) .
O1 N3 1.335(3) .
O2 N6 1.338(3) .
N1 C4 1.379(3) .
N1 C1 1.385(3) .
N2 C6 1.380(3) .
N2 C9 1.381(3) .
N3 C33 1.351(3) .
N3 C29 1.352(4) .
N4 C37 1.377(4) .
N4 C34 1.381(3) .
N5 C39 1.375(4) .
N5 C42 1.388(3) .
N6 C66 1.343(4) .
N6 C62 1.346(4) .
C1 C10 1.406(4) 2_665
C1 C2 1.441(4) .
C2 C3 1.358(4) .
C2 H2 0.9500 .
C3 C4 1.439(4) .
C3 H3 0.9500 .
C4 C5 1.403(4) .
C5 C6 1.407(4) .
C5 C11 1.509(4) .
C6 C7 1.445(4) .
C7 C8 1.359(4) .
C7 H7 0.9500 .
C8 C9 1.438(4) .
C8 H8 0.9500 .
C9 C10 1.410(4) .
C10 C1 1.406(4) 2_665
C10 C20 1.506(4) .
C11 C16 1.397(4) .
C11 C12 1.408(4) .
C12 C13 1.391(4) .
C12 C17 1.506(4) .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C15 1.382(4) .
C14 C18 1.520(4) .
C15 C16 1.397(4) .
C15 H15 0.9500 .
C16 C19 1.506(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C25 1.404(4) .
C20 C21 1.412(4) .
C21 C22 1.404(4) .
C21 C26 1.496(4) .
C22 C23 1.387(4) .
C22 H22 0.9500 .
C23 C24 1.392(4) .
C23 C27 1.516(4) .
C24 C25 1.403(4) .
C24 H24 0.9500 .
C25 C28 1.510(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.377(4) .
C29 H29 0.9500 .
C30 C31 1.380(5) .
C30 H30 0.9500 .
C31 C32 1.381(5) .
C32 C33 1.371(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C43 1.398(4) 2_766
C34 C35 1.438(4) .
C35 C36 1.348(4) .
C35 H35 0.9500 .
C36 C37 1.449(4) .
C36 H36 0.9500 .
C37 C38 1.401(4) .
C38 C39 1.416(4) .
C38 C44 1.503(4) .
C39 C40 1.438(4) .
C40 C41 1.356(4) .
C40 H40 0.9500 .
C41 C42 1.440(4) .
C41 H41 0.9500 .
C42 C43 1.400(4) .
C43 C34 1.398(4) 2_766
C43 C53 1.507(4) .
C44 C45 1.406(4) .
C44 C49 1.413(4) .
C45 C46 1.394(4) .
C45 C50 1.521(4) .
C46 C47 1.392(4) .
C46 H46 0.9500 .
C47 C48 1.382(4) .
C47 C51 1.512(4) .
C48 C49 1.399(4) .
C48 H48 0.9500 .
C49 C52 1.511(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.397(4) .
C53 C58 1.398(4) .
C54 C55 1.403(4) .
C54 C59 1.503(4) .
C55 C56 1.381(5) .
C55 H55 0.9500 .
C56 C57 1.379(5) .
C56 C60 1.527(4) .
C57 C58 1.398(4) .
C57 H57 0.9500 .
C58 C61 1.516(5) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.380(4) .
C62 H62 0.9500 .
C63 C64 1.378(4) .
C63 H63 0.9500 .
C64 C65 1.388(4) .
C65 C66 1.376(4) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
Cl5 C68 1.751(8) .
Cl6 C68 1.769(6) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
Cl5A C68A 1.723(11) .
Cl6A C68A 1.752(13) .
C68A H68C 0.9900 .
C68A H68D 0.9900 .
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
Fe1 O1 N3 C33 82.4(3) . .
Fe1 O1 N3 C29 -103.5(2) . .
Fe2 O2 N6 C66 79.7(3) . .
Fe2 O2 N6 C62 -103.8(3) . .
C4 N1 C1 C10 -178.7(3) . 2_665
Fe1 N1 C1 C10 -3.1(4) . 2_665
C4 N1 C1 C2 0.5(3) . .
Fe1 N1 C1 C2 176.19(18) . .
N1 C1 C2 C3 -0.2(3) . .
C10 C1 C2 C3 179.1(3) 2_665 .
C1 C2 C3 C4 -0.3(3) . .
C1 N1 C4 C5 178.9(3) . .
Fe1 N1 C4 C5 3.3(4) . .
C1 N1 C4 C3 -0.7(3) . .
Fe1 N1 C4 C3 -176.26(18) . .
C2 C3 C4 N1 0.6(3) . .
C2 C3 C4 C5 -179.0(3) . .
N1 C4 C5 C6 -0.6(4) . .
C3 C4 C5 C6 178.9(3) . .
N1 C4 C5 C11 179.4(2) . .
C3 C4 C5 C11 -1.2(4) . .
C9 N2 C6 C5 -177.8(3) . .
Fe1 N2 C6 C5 -1.9(4) . .
C9 N2 C6 C7 1.4(3) . .
Fe1 N2 C6 C7 177.28(17) . .
C4 C5 C6 N2 -0.1(4) . .
C11 C5 C6 N2 179.9(2) . .
C4 C5 C6 C7 -179.2(3) . .
C11 C5 C6 C7 0.8(4) . .
N2 C6 C7 C8 -1.0(3) . .
C5 C6 C7 C8 178.2(3) . .
C6 C7 C8 C9 0.3(3) . .
C6 N2 C9 C10 179.6(3) . .
Fe1 N2 C9 C10 3.7(4) . .
C6 N2 C9 C8 -1.2(3) . .
Fe1 N2 C9 C8 -177.17(17) . .
C7 C8 C9 N2 0.6(3) . .
C7 C8 C9 C10 179.8(3) . .
N2 C9 C10 C1 -2.2(4) . 2_665
C8 C9 C10 C1 178.7(3) . 2_665
N2 C9 C10 C20 177.4(2) . .
C8 C9 C10 C20 -1.7(4) . .
C4 C5 C11 C16 90.2(3) . .
C6 C5 C11 C16 -89.8(3) . .
C4 C5 C11 C12 -92.5(3) . .
C6 C5 C11 C12 87.5(3) . .
C16 C11 C12 C13 0.8(4) . .
C5 C11 C12 C13 -176.5(2) . .
C16 C11 C12 C17 179.2(3) . .
C5 C11 C12 C17 1.8(4) . .
C11 C12 C13 C14 1.5(4) . .
C17 C12 C13 C14 -176.9(3) . .
C12 C13 C14 C15 -2.4(4) . .
C12 C13 C14 C18 176.9(3) . .
C13 C14 C15 C16 1.0(5) . .
C18 C14 C15 C16 -178.3(3) . .
C14 C15 C16 C11 1.3(5) . .
C14 C15 C16 C19 -178.9(3) . .
C12 C11 C16 C15 -2.1(4) . .
C5 C11 C16 C15 175.2(3) . .
C12 C11 C16 C19 178.1(3) . .
C5 C11 C16 C19 -4.7(5) . .
C1 C10 C20 C25 -77.3(3) 2_665 .
C9 C10 C20 C25 103.0(3) . .
C1 C10 C20 C21 104.7(3) 2_665 .
C9 C10 C20 C21 -75.0(3) . .
C25 C20 C21 C22 -1.5(4) . .
C10 C20 C21 C22 176.5(2) . .
C25 C20 C21 C26 179.1(3) . .
C10 C20 C21 C26 -2.9(4) . .
C20 C21 C22 C23 -0.5(4) . .
C26 C21 C22 C23 179.0(3) . .
C21 C22 C23 C24 2.0(4) . .
C21 C22 C23 C27 -175.5(3) . .
C22 C23 C24 C25 -1.7(4) . .
C27 C23 C24 C25 175.8(3) . .
C23 C24 C25 C20 -0.3(4) . .
C23 C24 C25 C28 -179.3(3) . .
C21 C20 C25 C24 1.9(4) . .
C10 C20 C25 C24 -176.1(3) . .
C21 C20 C25 C28 -179.1(3) . .
C10 C20 C25 C28 2.9(4) . .
O1 N3 C29 C30 -171.2(2) . .
C33 N3 C29 C30 2.8(4) . .
N3 C29 C30 C31 -1.5(4) . .
C29 C30 C31 C32 -1.0(5) . .
C29 C30 C31 Cl1 178.1(2) . .
C30 C31 C32 C33 2.3(5) . .
Cl1 C31 C32 C33 -176.8(2) . .
O1 N3 C33 C32 172.5(2) . .
C29 N3 C33 C32 -1.5(4) . .
C31 C32 C33 N3 -1.1(4) . .
C37 N4 C34 C43 -178.1(3) . 2_766
Fe2 N4 C34 C43 -0.5(4) . 2_766
C37 N4 C34 C35 0.5(3) . .
Fe2 N4 C34 C35 178.11(19) . .
N4 C34 C35 C36 -0.1(3) . .
C43 C34 C35 C36 178.5(3) 2_766 .
C34 C35 C36 C37 -0.3(3) . .
C34 N4 C37 C38 179.4(3) . .
Fe2 N4 C37 C38 1.8(4) . .
C34 N4 C37 C36 -0.7(3) . .
Fe2 N4 C37 C36 -178.29(19) . .
C35 C36 C37 N4 0.6(3) . .
C35 C36 C37 C38 -179.5(3) . .
N4 C37 C38 C39 -1.4(5) . .
C36 C37 C38 C39 178.7(3) . .
N4 C37 C38 C44 175.5(3) . .
C36 C37 C38 C44 -4.4(4) . .
C42 N5 C39 C38 177.0(3) . .
Fe2 N5 C39 C38 7.6(4) . .
C42 N5 C39 C40 -2.2(3) . .
Fe2 N5 C39 C40 -171.54(18) . .
C37 C38 C39 N5 -3.6(5) . .
C44 C38 C39 N5 179.4(3) . .
C37 C38 C39 C40 175.4(3) . .
C44 C38 C39 C40 -1.5(4) . .
N5 C39 C40 C41 1.6(3) . .
C38 C39 C40 C41 -177.6(3) . .
C39 C40 C41 C42 -0.3(3) . .
C39 N5 C42 C43 -176.8(3) . .
Fe2 N5 C42 C43 -7.3(4) . .
C39 N5 C42 C41 2.0(3) . .
Fe2 N5 C42 C41 171.49(18) . .
C40 C41 C42 N5 -1.0(3) . .
C40 C41 C42 C43 177.8(3) . .
N5 C42 C43 C34 1.7(5) . 2_766
C41 C42 C43 C34 -176.9(3) . 2_766
N5 C42 C43 C53 -179.6(2) . .
C41 C42 C43 C53 1.9(4) . .
C37 C38 C44 C45 110.7(3) . .
C39 C38 C44 C45 -72.2(4) . .
C37 C38 C44 C49 -71.2(3) . .
C39 C38 C44 C49 105.9(3) . .
C49 C44 C45 C46 0.0(4) . .
C38 C44 C45 C46 178.0(3) . .
C49 C44 C45 C50 179.3(3) . .
C38 C44 C45 C50 -2.6(4) . .
C44 C45 C46 C47 0.7(5) . .
C50 C45 C46 C47 -178.7(3) . .
C45 C46 C47 C48 -0.5(5) . .
C45 C46 C47 C51 -178.4(3) . .
C46 C47 C48 C49 -0.4(5) . .
C51 C47 C48 C49 177.5(3) . .
C47 C48 C49 C44 1.1(4) . .
C47 C48 C49 C52 -177.3(3) . .
C45 C44 C49 C48 -0.8(4) . .
C38 C44 C49 C48 -178.9(3) . .
C45 C44 C49 C52 177.5(3) . .
C38 C44 C49 C52 -0.6(4) . .
C34 C43 C53 C54 -95.8(3) 2_766 .
C42 C43 C53 C54 85.4(3) . .
C34 C43 C53 C58 86.5(4) 2_766 .
C42 C43 C53 C58 -92.4(3) . .
C58 C53 C54 C55 -1.0(4) . .
C43 C53 C54 C55 -178.8(3) . .
C58 C53 C54 C59 178.3(3) . .
C43 C53 C54 C59 0.5(4) . .
C53 C54 C55 C56 1.0(5) . .
C59 C54 C55 C56 -178.3(3) . .
C54 C55 C56 C57 -0.5(5) . .
C54 C55 C56 C60 178.4(3) . .
C55 C56 C57 C58 -0.1(5) . .
C60 C56 C57 C58 -178.9(3) . .
C54 C53 C58 C57 0.5(5) . .
C43 C53 C58 C57 178.3(3) . .
C54 C53 C58 C61 -178.7(3) . .
C43 C53 C58 C61 -1.0(5) . .
C56 C57 C58 C53 0.0(5) . .
C56 C57 C58 C61 179.3(4) . .
O2 N6 C62 C63 -176.3(3) . .
C66 N6 C62 C63 0.1(4) . .
N6 C62 C63 C64 -0.8(5) . .
C62 C63 C64 C65 0.9(5) . .
C62 C63 C64 Cl2 -179.6(2) . .
C63 C64 C65 C66 -0.3(4) . .
Cl2 C64 C65 C66 -179.8(2) . .
O2 N6 C66 C65 176.9(3) . .
C62 N6 C66 C65 0.5(4) . .
C64 C65 C66 N6 -0.4(5) . .
