#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514491.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_1514491
loop_
_publ_author_name
'Wong, Janice L.'
'Sánchez, Raúl Hernández'
'Logan, Jennifer Glancy'
'Zarkesh, Ryan A.'
'Ziller, Joseph W.'
'Heyduk, Alan F.'
_publ_section_title
;
 Disulfide reductive elimination from an iron(iii) complex
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1906
_journal_paper_doi               10.1039/c3sc22335c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C75.5 H98 Cl8 Fe2 N2 O8'
_chemical_formula_weight         1556.86
_chemical_name_systematic
;
{[ONO]Fe(ortho-C6O2Cl4)}2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXTL
_cell_angle_alpha                94.0663(7)
_cell_angle_beta                 111.4278(7)
_cell_angle_gamma                95.5142(7)
_cell_formula_units_Z            2
_cell_length_a                   14.8709(8)
_cell_length_b                   15.7470(8)
_cell_length_c                   17.9214(10)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.25
_cell_volume                     3863.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42365
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8682
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         15780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                11327
_reflns_number_total             15780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22335c.txt
_cod_data_source_block           afh333
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C75.50 H98 Cl8 Fe2 N2 O8'
_cod_database_code               1514491
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71150(2) 0.66770(2) 0.79276(2) 0.01624(9) Uani 1 1 d . . .
Fe2 Fe 0.72806(2) 0.83465(2) 0.69460(2) 0.01687(9) Uani 1 1 d . . .
Cl1 Cl 0.61456(5) 0.51163(4) 0.64491(4) 0.02479(14) Uani 1 1 d . . .
Cl2 Cl 0.61426(5) 0.43523(4) 0.47877(4) 0.02954(16) Uani 1 1 d . . .
Cl3 Cl 0.65078(6) 0.55944(4) 0.36100(4) 0.03501(17) Uani 1 1 d . . .
Cl4 Cl 0.70692(5) 0.75775(4) 0.41809(4) 0.02882(15) Uani 1 1 d . . .
Cl5 Cl 0.81020(5) 0.99396(4) 0.84687(4) 0.03189(16) Uani 1 1 d . . .
Cl6 Cl 0.91512(5) 1.05138(4) 1.03133(4) 0.03088(16) Uani 1 1 d . . .
Cl7 Cl 0.94104(5) 0.91548(4) 1.15316(4) 0.03384(17) Uani 1 1 d . . .
Cl8 Cl 0.85521(5) 0.72261(4) 1.08936(4) 0.02694(15) Uani 1 1 d . . .
O1 O 0.81709(11) 0.60306(10) 0.77986(10) 0.0189(4) Uani 1 1 d . . .
O2 O 0.57603(11) 0.66407(10) 0.78914(10) 0.0185(4) Uani 1 1 d . . .
O3 O 0.87329(11) 0.84870(10) 0.72157(10) 0.0195(4) Uani 1 1 d . . .
O4 O 0.60466(11) 0.88507(10) 0.67576(10) 0.0199(4) Uani 1 1 d . . .
O5 O 0.68077(11) 0.70367(10) 0.68116(9) 0.0170(4) Uani 1 1 d . . .
O6 O 0.74914(11) 0.80090(10) 0.80658(9) 0.0175(4) Uani 1 1 d . . .
O7 O 0.77379(12) 0.69076(10) 0.90988(10) 0.0211(4) Uani 1 1 d . . .
O8 O 0.70981(12) 0.80377(10) 0.58222(10) 0.0203(4) Uani 1 1 d . . .
N1 N 0.68185(14) 0.54276(12) 0.82708(11) 0.0162(4) Uani 1 1 d . . .
N2 N 0.76140(14) 0.96388(12) 0.67098(12) 0.0174(4) Uani 1 1 d . . .
C1 C 0.75784(17) 0.49794(15) 0.84453(14) 0.0172(5) Uani 1 1 d . . .
C2 C 0.82688(17) 0.53119(15) 0.80976(14) 0.0178(5) Uani 1 1 d . . .
C3 C 0.90138(17) 0.47950(15) 0.80746(14) 0.0183(5) Uani 1 1 d . . .
C4 C 0.91211(17) 0.41144(15) 0.85117(15) 0.0211(5) Uani 1 1 d . . .
H4A H 0.9625 0.3783 0.8520 0.025 Uiso 1 1 calc R . .
C5 C 0.85347(17) 0.38524(15) 0.89636(15) 0.0191(5) Uani 1 1 d . . .
C6 C 0.77648(17) 0.42748(15) 0.89090(14) 0.0186(5) Uani 1 1 d . . .
H6A H 0.7349 0.4100 0.9181 0.022 Uiso 1 1 calc R . .
C7 C 0.96258(18) 0.50163(16) 0.75723(15) 0.0224(6) Uani 1 1 d . . .
C8 C 0.8946(2) 0.50687(19) 0.66948(16) 0.0325(7) Uani 1 1 d . . .
H8A H 0.8536 0.4516 0.6471 0.049 Uiso 1 1 calc R . .
H8B H 0.9337 0.5204 0.6372 0.049 Uiso 1 1 calc R . .
H8C H 0.8532 0.5519 0.6684 0.049 Uiso 1 1 calc R . .
C9 C 1.02746(19) 0.58767(17) 0.79137(17) 0.0305(6) Uani 1 1 d . . .
H9A H 1.0723 0.5841 0.8466 0.046 Uiso 1 1 calc R . .
H9B H 0.9867 0.6330 0.7917 0.046 Uiso 1 1 calc R . .
H9C H 1.0649 0.6011 0.7577 0.046 Uiso 1 1 calc R . .
C10 C 1.0283(2) 0.43311(18) 0.75559(19) 0.0371(7) Uani 1 1 d . . .
H10A H 0.9886 0.3768 0.7363 0.056 Uiso 1 1 calc R . .
H10B H 1.0763 0.4319 0.8101 0.056 Uiso 1 1 calc R . .
H10C H 1.0622 0.4468 0.7193 0.056 Uiso 1 1 calc R . .
C11 C 0.88086(18) 0.31130(16) 0.94765(15) 0.0227(6) Uani 1 1 d . . .
C12 C 0.98294(19) 0.33788(18) 1.01248(16) 0.0291(6) Uani 1 1 d . . .
H12A H 0.9829 0.3900 1.0458 0.044 Uiso 1 1 calc R . .
H12B H 1.0299 0.3491 0.9865 0.044 Uiso 1 1 calc R . .
H12C H 1.0012 0.2915 1.0466 0.044 Uiso 1 1 calc R . .
C13 C 0.8797(2) 0.23046(16) 0.89368(16) 0.0297(6) Uani 1 1 d . . .
H13A H 0.8133 0.2123 0.8545 0.045 Uiso 1 1 calc R . .
H13B H 0.9017 0.1843 0.9272 0.045 Uiso 1 1 calc R . .
H13C H 0.9234 0.2433 0.8650 0.045 Uiso 1 1 calc R . .
C14 C 0.80939(19) 0.29034(17) 0.98925(17) 0.0299(6) Uani 1 1 d . . .
H14A H 0.7437 0.2736 0.9484 0.045 Uiso 1 1 calc R . .
H14B H 0.8096 0.3411 1.0243 0.045 Uiso 1 1 calc R . .
H14C H 0.8291 0.2429 1.0217 0.045 Uiso 1 1 calc R . .
C15 C 0.59580(17) 0.52787(15) 0.83515(14) 0.0164(5) Uani 1 1 d . . .
C16 C 0.53943(16) 0.59918(15) 0.81279(14) 0.0163(5) Uani 1 1 d . . .
C17 C 0.44503(17) 0.59419(15) 0.81832(14) 0.0186(5) Uani 1 1 d . . .
C18 C 0.41247(18) 0.52023(16) 0.84118(15) 0.0212(5) Uani 1 1 d . . .
H18A H 0.3502 0.5165 0.8450 0.025 Uiso 1 1 calc R . .
C19 C 0.46483(17) 0.44758(15) 0.85995(14) 0.0184(5) Uani 1 1 d . . .
C20 C 0.55480(17) 0.45246(15) 0.85682(14) 0.0179(5) Uani 1 1 d . . .
H20A H 0.5909 0.4053 0.8692 0.021 Uiso 1 1 calc R . .
C21 C 0.38592(19) 0.66916(17) 0.79819(17) 0.0266(6) Uani 1 1 d . . .
C22 C 0.36473(19) 0.68502(17) 0.71035(16) 0.0307(6) Uani 1 1 d . . .
H22A H 0.3316 0.6321 0.6747 0.046 Uiso 1 1 calc R . .
H22B H 0.4261 0.7025 0.7037 0.046 Uiso 1 1 calc R . .
H22C H 0.3229 0.7306 0.6965 0.046 Uiso 1 1 calc R . .
C23 C 0.2884(2) 0.6504(2) 0.8087(2) 0.0487(9) Uani 1 1 d . . .
H23A H 0.2496 0.6003 0.7713 0.073 Uiso 1 1 calc R . .
H23B H 0.2530 0.7003 0.7972 0.073 Uiso 1 1 calc R . .
H23C H 0.3004 0.6386 0.8642 0.073 Uiso 1 1 calc R . .
C24 C 0.4428(2) 0.75044(17) 0.85574(17) 0.0348(7) Uani 1 1 d . . .
H24A H 0.5040 0.7660 0.8481 0.052 Uiso 1 1 calc R . .
H24B H 0.4570 0.7391 0.9117 0.052 Uiso 1 1 calc R . .
H24C H 0.4035 0.7979 0.8439 0.052 Uiso 1 1 calc R . .
C25 C 0.41655(18) 0.36862(16) 0.88254(15) 0.0218(5) Uani 1 1 d . . .
C26 C 0.32332(19) 0.33101(17) 0.81047(16) 0.0298(6) Uani 1 1 d . . .
H26A H 0.2791 0.3747 0.7960 0.045 Uiso 1 1 calc R . .
H26B H 0.2912 0.2813 0.8251 0.045 Uiso 1 1 calc R . .
H26C H 0.3403 0.3131 0.7643 0.045 Uiso 1 1 calc R . .
C27 C 0.3905(2) 0.39443(17) 0.95529(16) 0.0296(6) Uani 1 1 d . . .
H27A H 0.4499 0.4191 1.0009 0.044 Uiso 1 1 calc R . .
H27B H 0.3602 0.3436 0.9700 0.044 Uiso 1 1 calc R . .
H27C H 0.3449 0.4371 0.9416 0.044 Uiso 1 1 calc R . .
C28 C 0.4838(2) 0.29931(16) 0.90414(17) 0.0299(6) Uani 1 1 d . . .
H28A H 0.5441 0.3226 0.9495 0.045 Uiso 1 1 calc R . .
H28B H 0.4993 0.2805 0.8574 0.045 Uiso 1 1 calc R . .
H28C H 0.4512 0.2503 0.9194 0.045 Uiso 1 1 calc R . .
C29 C 0.84969(17) 0.98060(15) 0.66712(14) 0.0177(5) Uani 1 1 d . . .
C30 C 0.90767(17) 0.91049(15) 0.69338(14) 0.0174(5) Uani 1 1 d . . .
C31 C 1.00202(17) 0.91521(15) 0.68788(14) 0.0196(5) Uani 1 1 d . . .
C32 C 1.03488(18) 0.98890(15) 0.66448(14) 0.0206(5) Uani 1 1 d . . .
H32A H 1.0990 0.9941 0.6644 0.025 Uiso 1 1 calc R . .
C33 C 0.97937(18) 1.05957(15) 0.63990(14) 0.0202(5) Uani 1 1 d . . .
C34 C 0.88766(18) 1.05289(15) 0.63958(15) 0.0210(5) Uani 1 1 d . . .
H34A H 0.8484 1.0970 0.6208 0.025 Uiso 1 1 calc R . .
C35 C 1.06030(18) 0.83915(16) 0.70659(16) 0.0236(6) Uani 1 1 d . . .
C36 C 1.08687(19) 0.82485(17) 0.79537(15) 0.0269(6) Uani 1 1 d . . .
H36A H 1.1261 0.8766 0.8298 0.040 Uiso 1 1 calc R . .
H36B H 1.1244 0.7762 0.8070 0.040 Uiso 1 1 calc R . .
H36C H 1.0271 0.8126 0.8061 0.040 Uiso 1 1 calc R . .
C37 C 0.9987(2) 0.75814(16) 0.65105(16) 0.0294(6) Uani 1 1 d . . .
H37A H 0.9781 0.7697 0.5946 0.044 Uiso 1 1 calc R . .
H37B H 0.9411 0.7429 0.6640 0.044 Uiso 1 1 calc R . .
H37C H 1.0378 0.7105 0.6593 0.044 Uiso 1 1 calc R . .
C38 C 1.1548(2) 0.85502(19) 0.69107(18) 0.0344(7) Uani 1 1 d . . .
H38A H 1.1969 0.9043 0.7278 0.052 Uiso 1 1 calc R . .
H38B H 1.1395 0.8670 0.6351 0.052 Uiso 1 1 calc R . .
H38C H 1.1884 0.8040 0.7003 0.052 Uiso 1 1 calc R . .
C39 C 1.02650(19) 1.13707(16) 0.61443(16) 0.0252(6) Uani 1 1 d . . .
C40 C 0.9568(2) 1.20388(18) 0.5876(2) 0.0498(9) Uani 1 1 d . . .
H40A H 0.8983 1.1780 0.5417 0.075 Uiso 1 1 calc R . .
H40B H 0.9890 1.2525 0.5715 0.075 Uiso 1 1 calc R . .
H40C H 0.9383 1.2240 0.6323 0.075 Uiso 1 1 calc R . .
C41 C 1.0551(2) 1.10970(18) 0.54404(17) 0.0345(7) Uani 1 1 d . . .
H41A H 0.9965 1.0867 0.4971 0.052 Uiso 1 1 calc R . .
H41B H 1.0984 1.0653 0.5588 0.052 Uiso 1 1 calc R . .
H41C H 1.0890 1.1594 0.5308 0.052 Uiso 1 1 calc R . .
C42 C 1.1178(2) 1.1778(2) 0.68532(18) 0.0463(9) Uani 1 1 d . . .
H42A H 1.1630 1.1352 0.7024 0.070 Uiso 1 1 calc R . .
H42B H 1.0998 1.1980 0.7303 0.070 Uiso 1 1 calc R . .
H42C H 1.1494 1.2265 0.6688 0.070 Uiso 1 1 calc R . .
C43 C 0.69036(17) 1.01330(15) 0.66192(14) 0.0177(5) Uani 1 1 d . . .
C44 C 0.60208(17) 0.96382(15) 0.66149(14) 0.0178(5) Uani 1 1 d . . .
C45 C 0.51569(17) 1.00583(15) 0.64542(15) 0.0194(5) Uani 1 1 d . . .
C46 C 0.52614(18) 1.09163(15) 0.63971(15) 0.0217(5) Uani 1 1 d . . .
H46A H 0.4694 1.1195 0.6275 0.026 Uiso 1 1 calc R . .
C47 C 0.61583(18) 1.14370(15) 0.65065(15) 0.0201(5) Uani 1 1 d . . .
C48 C 0.69563(18) 1.10396(15) 0.66037(15) 0.0199(5) Uani 1 1 d . . .
H48A H 0.7554 1.1367 0.6662 0.024 Uiso 1 1 calc R . .
C49 C 0.41873(18) 0.95501(16) 0.63736(16) 0.0247(6) Uani 1 1 d . . .
C50 C 0.4292(2) 0.92293(18) 0.71849(17) 0.0326(7) Uani 1 1 d . . .
H50A H 0.4447 0.9722 0.7597 0.049 Uiso 1 1 calc R . .
H50B H 0.4816 0.8867 0.7341 0.049 Uiso 1 1 calc R . .
H50C H 0.3678 0.8894 0.7135 0.049 Uiso 1 1 calc R . .
C51 C 0.33579(19) 1.01053(18) 0.6137(2) 0.0400(8) Uani 1 1 d . . .
H51A H 0.3491 1.0576 0.6566 0.060 Uiso 1 1 calc R . .
H51B H 0.2743 0.9753 0.6058 0.060 Uiso 1 1 calc R . .
H51C H 0.3309 1.0343 0.5634 0.060 Uiso 1 1 calc R . .
C52 C 0.3912(2) 0.87834(18) 0.57211(17) 0.0353(7) Uani 1 1 d . . .
H52A H 0.3868 0.8989 0.5207 0.053 Uiso 1 1 calc R . .
H52B H 0.3281 0.8475 0.5662 0.053 Uiso 1 1 calc R . .
H52C H 0.4411 0.8396 0.5877 0.053 Uiso 1 1 calc R . .
C53 C 0.61657(18) 1.24062(15) 0.65170(16) 0.0226(6) Uani 1 1 d . . .
C54 C 0.5435(2) 1.26102(17) 0.57109(16) 0.0300(6) Uani 1 1 d . . .
H54A H 0.4802 1.2269 0.5591 0.045 Uiso 1 1 calc R . .
H54B H 0.5672 1.2470 0.5280 0.045 Uiso 1 1 calc R . .
H54C H 0.5364 1.3222 0.5747 0.045 Uiso 1 1 calc R . .
C55 C 0.5865(2) 1.27498(17) 0.72030(17) 0.0312(6) Uani 1 1 d . . .
H55A H 0.6322 1.2614 0.7719 0.047 Uiso 1 1 calc R . .
H55B H 0.5206 1.2481 0.7114 0.047 Uiso 1 1 calc R . .
H55C H 0.5874 1.3374 0.7214 0.047 Uiso 1 1 calc R . .
C56 C 0.71735(19) 1.28706(16) 0.66481(18) 0.0315(7) Uani 1 1 d . . .
H56A H 0.7641 1.2770 0.7174 0.047 Uiso 1 1 calc R . .
H56B H 0.7141 1.3488 0.6634 0.047 Uiso 1 1 calc R . .
H56C H 0.7383 1.2651 0.6221 0.047 Uiso 1 1 calc R . .
C57 C 0.67147(16) 0.66473(15) 0.60856(14) 0.0172(5) Uani 1 1 d . . .
C58 C 0.64543(17) 0.57799(15) 0.58293(15) 0.0194(5) Uani 1 1 d . . .
C59 C 0.64124(18) 0.54479(15) 0.50755(15) 0.0218(6) Uani 1 1 d . . .
C60 C 0.66069(18) 0.59950(16) 0.45627(15) 0.0224(6) Uani 1 1 d . . .
C61 C 0.68512(18) 0.68721(16) 0.48106(15) 0.0205(5) Uani 1 1 d . . .
C62 C 0.69037(17) 0.72119(15) 0.55666(15) 0.0180(5) Uani 1 1 d . . .
C63 C 0.79344(17) 0.83361(15) 0.88503(15) 0.0187(5) Uani 1 1 d . . .
C64 C 0.82609(18) 0.91877(15) 0.91423(15) 0.0210(5) Uani 1 1 d . . .
C65 C 0.87181(18) 0.94467(15) 0.99698(15) 0.0225(6) Uani 1 1 d . . .
C66 C 0.88329(18) 0.88464(16) 1.05106(15) 0.0236(6) Uani 1 1 d . . .
C67 C 0.84839(18) 0.79823(16) 1.02253(15) 0.0204(5) Uani 1 1 d . . .
C68 C 0.80523(17) 0.77168(15) 0.94007(15) 0.0177(5) Uani 1 1 d . . .
C69 C 0.6803(3) 0.9315(2) 1.1432(2) 0.0591(10) Uani 1 1 d . . .
H69A H 0.6680 0.8760 1.1616 0.089 Uiso 1 1 calc R . .
H69B H 0.6514 0.9748 1.1658 0.089 Uiso 1 1 calc R . .
H69C H 0.7507 0.9486 1.1612 0.089 Uiso 1 1 calc R . .
C70 C 0.6353(2) 0.9237(2) 1.0522(2) 0.0466(8) Uani 1 1 d . . .
H70A H 0.5651 0.9020 1.0343 0.056 Uiso 1 1 calc R . .
H70B H 0.6662 0.8811 1.0298 0.056 Uiso 1 1 calc R . .
C71 C 0.6464(2) 1.0084(2) 1.0185(2) 0.0447(8) Uani 1 1 d . . .
H71A H 0.6162 1.0511 1.0417 0.054 Uiso 1 1 calc R . .
H71B H 0.7167 1.0296 1.0361 0.054 Uiso 1 1 calc R . .
C72 C 0.6011(2) 1.0026(2) 0.9278(2) 0.0480(9) Uani 1 1 d . . .
H72A H 0.5306 0.9823 0.9101 0.058 Uiso 1 1 calc R . .
H72B H 0.6305 0.9593 0.9045 0.058 Uiso 1 1 calc R . .
C73 C 0.6141(3) 1.0883(2) 0.8945(2) 0.0620(11) Uani 1 1 d . . .
H73A H 0.5838 1.0801 0.8354 0.093 Uiso 1 1 calc R . .
H73B H 0.6838 1.1086 0.9111 0.093 Uiso 1 1 calc R . .
H73C H 0.5831 1.1310 0.9157 0.093 Uiso 1 1 calc R . .
C74 C 0.0144(3) 0.5468(3) 0.4990(2) 0.0855(17) Uani 1 1 d . . .
H74A H -0.0198 0.5817 0.5255 0.103 Uiso 1 1 calc R A 1
H74B H -0.0057 0.5593 0.4422 0.103 Uiso 1 1 calc R A 1
C75 C 0.1237(3) 0.5714(4) 0.5416(3) 0.1022(19) Uani 0.50 1 d P B 1
H75A H 0.1408 0.5726 0.6005 0.123 Uiso 0.50 1 calc PR B 1
H75B H 0.1573 0.5269 0.5248 0.123 Uiso 0.50 1 calc PR B 1
C76 C 0.1562(6) 0.6480(5) 0.5260(4) 0.061(2) Uani 0.50 1 d P B 1
H76A H 0.2271 0.6595 0.5539 0.092 Uiso 0.50 1 calc PR B 1
H76B H 0.1258 0.6930 0.5450 0.092 Uiso 0.50 1 calc PR B 1
H76C H 0.1393 0.6475 0.4677 0.092 Uiso 0.50 1 calc PR B 1
C77 C 0.1237(3) 0.5714(4) 0.5416(3) 0.1022(19) Uani 0.50 1 d P B 2
H77A H 0.1392 0.6341 0.5491 0.153 Uiso 0.50 1 calc PR B 2
H77B H 0.1570 0.5466 0.5089 0.153 Uiso 0.50 1 calc PR B 2
H77C H 0.1454 0.5495 0.5943 0.153 Uiso 0.50 1 calc PR B 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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
O7 Fe1 O2 95.49(7) .
O7 Fe1 O5 151.43(7) .
O2 Fe1 O5 95.19(7) .
O7 Fe1 O1 94.84(7) .
O2 Fe1 O1 148.20(7) .
O5 Fe1 O1 89.83(6) .
O7 Fe1 O6 79.23(6) .
O2 Fe1 O6 98.98(6) .
O5 Fe1 O6 72.97(6) .
O1 Fe1 O6 112.48(6) .
O7 Fe1 N1 79.50(7) .
O2 Fe1 N1 76.32(7) .
O5 Fe1 N1 128.85(7) .
O1 Fe1 N1 76.15(7) .
O6 Fe1 N1 157.65(7) .
O8 Fe2 O4 98.21(7) .
O8 Fe2 O3 88.19(7) .
O4 Fe2 O3 150.59(7) .
O8 Fe2 O6 150.34(7) .
O4 Fe2 O6 97.57(7) .
O3 Fe2 O6 90.26(6) .
O8 Fe2 O5 79.38(6) .
O4 Fe2 O5 101.95(6) .
O3 Fe2 O5 107.44(6) .
O6 Fe2 O5 72.87(6) .
O8 Fe2 N2 84.50(7) .
O4 Fe2 N2 76.28(7) .
O3 Fe2 N2 75.81(7) .
O6 Fe2 N2 123.71(7) .
O5 Fe2 N2 163.38(7) .
C2 O1 Fe1 116.67(15) .
C16 O2 Fe1 118.69(14) .
C30 O3 Fe2 116.41(15) .
C44 O4 Fe2 118.70(15) .
C57 O5 Fe1 135.51(14) .
C57 O5 Fe2 112.11(14) .
Fe1 O5 Fe2 107.37(7) .
C63 O6 Fe2 140.02(15) .
C63 O6 Fe1 112.25(14) .
Fe2 O6 Fe1 106.46(7) .
C68 O7 Fe1 116.73(15) .
C62 O8 Fe2 116.04(15) .
C15 N1 C1 131.8(2) .
C15 N1 Fe1 114.63(15) .
C1 N1 Fe1 113.16(15) .
C43 N2 C29 131.2(2) .
C43 N2 Fe2 114.76(15) .
C29 N2 Fe2 114.08(15) .
N1 C1 C6 128.5(2) .
N1 C1 C2 111.2(2) .
C6 C1 C2 120.3(2) .
O1 C2 C3 122.7(2) .
O1 C2 C1 119.1(2) .
C3 C2 C1 118.1(2) .
C4 C3 C2 116.3(2) .
C4 C3 C7 123.2(2) .
C2 C3 C7 120.5(2) .
C3 C4 C5 125.6(2) .
C6 C5 C4 118.1(2) .
C6 C5 C11 123.3(2) .
C4 C5 C11 118.6(2) .
C5 C6 C1 120.1(2) .
C10 C7 C9 108.0(2) .
C10 C7 C3 111.7(2) .
C9 C7 C3 110.9(2) .
C10 C7 C8 107.6(2) .
C9 C7 C8 109.2(2) .
C3 C7 C8 109.4(2) .
C5 C11 C14 111.6(2) .
C5 C11 C12 108.4(2) .
C14 C11 C12 108.7(2) .
C5 C11 C13 109.6(2) .
C14 C11 C13 108.3(2) .
C12 C11 C13 110.3(2) .
N1 C15 C20 128.4(2) .
N1 C15 C16 111.3(2) .
C20 C15 C16 120.1(2) .
O2 C16 C17 122.5(2) .
O2 C16 C15 118.7(2) .
C17 C16 C15 118.8(2) .
C18 C17 C16 116.9(2) .
C18 C17 C21 123.1(2) .
C16 C17 C21 119.9(2) .
C17 C18 C19 125.2(2) .
C20 C19 C18 118.3(2) .
C20 C19 C25 123.2(2) .
C18 C19 C25 118.5(2) .
C19 C20 C15 120.5(2) .
C17 C21 C23 111.1(2) .
C17 C21 C22 109.7(2) .
C23 C21 C22 108.2(2) .
C17 C21 C24 109.8(2) .
C23 C21 C24 107.6(2) .
C22 C21 C24 110.3(2) .
C28 C25 C19 111.6(2) .
C28 C25 C27 108.4(2) .
C19 C25 C27 109.6(2) .
C28 C25 C26 108.5(2) .
C19 C25 C26 109.2(2) .
C27 C25 C26 109.5(2) .
N2 C29 C34 128.4(2) .
N2 C29 C30 111.1(2) .
C34 C29 C30 120.5(2) .
O3 C30 C31 122.7(2) .
O3 C30 C29 118.8(2) .
C31 C30 C29 118.5(2) .
C32 C31 C30 117.1(2) .
C32 C31 C35 122.9(2) .
C30 C31 C35 120.0(2) .
C31 C32 C33 124.9(2) .
C34 C33 C32 118.1(2) .
C34 C33 C39 123.5(2) .
C32 C33 C39 118.4(2) .
C33 C34 C29 120.6(2) .
C38 C35 C31 111.3(2) .
C38 C35 C36 108.2(2) .
C31 C35 C36 109.9(2) .
C38 C35 C37 107.9(2) .
C31 C35 C37 109.1(2) .
C36 C35 C37 110.4(2) .
C41 C39 C42 108.8(2) .
C41 C39 C40 107.5(2) .
C42 C39 C40 109.3(2) .
C41 C39 C33 110.6(2) .
C42 C39 C33 109.2(2) .
C40 C39 C33 111.5(2) .
N2 C43 C48 128.3(2) .
N2 C43 C44 111.3(2) .
C48 C43 C44 120.1(2) .
O4 C44 C45 123.0(2) .
O4 C44 C43 118.6(2) .
C45 C44 C43 118.4(2) .
C46 C45 C44 116.6(2) .
C46 C45 C49 122.8(2) .
C44 C45 C49 120.6(2) .
C45 C46 C47 125.5(2) .
C48 C47 C46 118.2(2) .
C48 C47 C53 123.5(2) .
C46 C47 C53 118.4(2) .
C47 C48 C43 120.3(2) .
C51 C49 C52 107.8(2) .
C51 C49 C50 108.6(2) .
C52 C49 C50 109.6(2) .
C51 C49 C45 111.6(2) .
C52 C49 C45 110.2(2) .
C50 C49 C45 109.0(2) .
C47 C53 C56 112.1(2) .
C47 C53 C54 109.5(2) .
C56 C53 C54 108.6(2) .
C47 C53 C55 109.3(2) .
C56 C53 C55 108.3(2) .
C54 C53 C55 109.0(2) .
O5 C57 C58 125.9(2) .
O5 C57 C62 114.2(2) .
C58 C57 C62 119.9(2) .
C57 C58 C59 120.7(2) .
C57 C58 Cl1 118.83(19) .
C59 C58 Cl1 120.39(19) .
C60 C59 C58 119.9(2) .
C60 C59 Cl2 120.18(19) .
C58 C59 Cl2 119.90(19) .
C59 C60 C61 119.7(2) .
C59 C60 Cl3 120.23(19) .
C61 C60 Cl3 120.08(19) .
C60 C61 C62 121.0(2) .
C60 C61 Cl4 121.08(19) .
C62 C61 Cl4 117.89(19) .
O8 C62 C61 123.7(2) .
O8 C62 C57 117.6(2) .
C61 C62 C57 118.8(2) .
O6 C63 C64 126.5(2) .
O6 C63 C68 114.3(2) .
C64 C63 C68 119.2(2) .
C63 C64 C65 121.2(2) .
C63 C64 Cl5 118.91(19) .
C65 C64 Cl5 119.88(19) .
C66 C65 C64 119.9(2) .
C66 C65 Cl6 120.1(2) .
C64 C65 Cl6 120.00(19) .
C65 C66 C67 119.6(2) .
C65 C66 Cl7 120.4(2) .
C67 C66 Cl7 120.0(2) .
C68 C67 C66 120.7(2) .
C68 C67 Cl8 118.77(19) .
C66 C67 Cl8 120.47(19) .
O7 C68 C67 123.2(2) .
O7 C68 C63 117.5(2) .
C67 C68 C63 119.3(2) .
C69 C70 C71 113.0(3) .
C72 C71 C70 114.1(3) .
C71 C72 C73 113.5(3) .
C74 C74 C75 111.0(5) 2_566
C76 C75 C74 113.3(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O7 1.9499(17) .
Fe1 O2 1.9868(16) .
Fe1 O5 2.0180(16) .
Fe1 O1 2.0235(16) .
Fe1 O6 2.0912(16) .
Fe1 N1 2.1557(19) .
Fe2 O8 1.9500(17) .
Fe2 O4 1.9942(16) .
Fe2 O3 2.0192(16) .
Fe2 O6 2.0328(16) .
Fe2 O5 2.0819(16) .
Fe2 N2 2.1557(19) .
Cl1 C58 1.727(2) .
Cl2 C59 1.730(2) .
Cl3 C60 1.726(2) .
Cl4 C61 1.729(2) .
Cl5 C64 1.721(2) .
Cl6 C65 1.724(2) .
Cl7 C66 1.723(3) .
Cl8 C67 1.732(2) .
O1 C2 1.284(3) .
O2 C16 1.282(3) .
O3 C30 1.275(3) .
O4 C44 1.285(3) .
O5 C57 1.352(3) .
O6 C63 1.353(3) .
O7 C68 1.318(3) .
O8 C62 1.316(3) .
N1 C15 1.340(3) .
N1 C1 1.341(3) .
N2 C43 1.341(3) .
N2 C29 1.342(3) .
C1 C6 1.421(3) .
C1 C2 1.458(3) .
C2 C3 1.447(3) .
C3 C4 1.360(3) .
C3 C7 1.530(3) .
C4 C5 1.443(3) .
C5 C6 1.355(3) .
C5 C11 1.528(3) .
C7 C10 1.530(3) .
C7 C9 1.530(4) .
C7 C8 1.541(4) .
C11 C14 1.530(3) .
C11 C12 1.533(3) .
C11 C13 1.538(4) .
C15 C20 1.425(3) .
C15 C16 1.457(3) .
C16 C17 1.438(3) .
C17 C18 1.365(3) .
C17 C21 1.525(3) .
C18 C19 1.436(3) .
C19 C20 1.355(3) .
C19 C25 1.529(3) .
C21 C23 1.532(4) .
C21 C22 1.532(4) .
C21 C24 1.544(4) .
C25 C28 1.526(4) .
C25 C27 1.529(3) .
C25 C26 1.538(3) .
C29 C34 1.421(3) .
C29 C30 1.464(3) .
C30 C31 1.437(3) .
C31 C32 1.368(3) .
C31 C35 1.530(3) .
C32 C33 1.447(3) .
C33 C34 1.356(3) .
C33 C39 1.529(3) .
C35 C38 1.530(3) .
C35 C36 1.532(3) .
C35 C37 1.545(4) .
C39 C41 1.520(4) .
C39 C42 1.525(4) .
C39 C40 1.527(4) .
C43 C48 1.425(3) .
C43 C44 1.458(3) .
C44 C45 1.446(3) .
C45 C46 1.360(3) .
C45 C49 1.533(3) .
C46 C47 1.437(3) .
C47 C48 1.355(3) .
C47 C53 1.524(3) .
C49 C51 1.531(3) .
C49 C52 1.532(4) .
C49 C50 1.532(4) .
C53 C56 1.531(3) .
C53 C54 1.535(3) .
C53 C55 1.536(4) .
C57 C58 1.381(3) .
C57 C62 1.412(3) .
C58 C59 1.391(3) .
C59 C60 1.389(3) .
C60 C61 1.391(3) .
C61 C62 1.393(3) .
C63 C64 1.378(3) .
C63 C68 1.413(3) .
C64 C65 1.397(3) .
C65 C66 1.379(3) .
C66 C67 1.398(3) .
C67 C68 1.392(3) .
C69 C70 1.510(5) .
C70 C71 1.522(4) .
C71 C72 1.507(4) .
C72 C73 1.539(4) .
C74 C74 1.502(9) 2_566
C74 C75 1.518(6) .
C75 C76 1.342(8) .
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
O7 Fe1 O1 C2 66.17(17) .
O2 Fe1 O1 C2 -42.4(2) .
O5 Fe1 O1 C2 -142.05(16) .
O6 Fe1 O1 C2 146.50(15) .
N1 Fe1 O1 C2 -11.76(16) .
O7 Fe1 O2 C16 -72.55(17) .
O5 Fe1 O2 C16 133.99(16) .
O1 Fe1 O2 C16 35.9(2) .
O6 Fe1 O2 C16 -152.47(16) .
N1 Fe1 O2 C16 5.23(16) .
O8 Fe2 O3 C30 67.06(16) .
O4 Fe2 O3 C30 -36.5(2) .
O6 Fe2 O3 C30 -142.56(16) .
O5 Fe2 O3 C30 145.34(16) .
N2 Fe2 O3 C30 -17.72(16) .
O8 Fe2 O4 C44 -83.69(17) .
O3 Fe2 O4 C44 17.3(3) .
O6 Fe2 O4 C44 121.51(17) .
O5 Fe2 O4 C44 -164.49(16) .
N2 Fe2 O4 C44 -1.44(17) .
O7 Fe1 O5 C57 142.4(2) .
O2 Fe1 O5 C57 -106.0(2) .
O1 Fe1 O5 C57 42.6(2) .
O6 Fe1 O5 C57 156.2(2) .
N1 Fe1 O5 C57 -29.4(2) .
O7 Fe1 O5 Fe2 -9.39(18) .
O2 Fe1 O5 Fe2 102.20(7) .
O1 Fe1 O5 Fe2 -109.24(7) .
O6 Fe1 O5 Fe2 4.39(6) .
N1 Fe1 O5 Fe2 178.80(7) .
O8 Fe2 O5 C57 5.86(14) .
O4 Fe2 O5 C57 102.10(14) .
O3 Fe2 O5 C57 -78.83(15) .
O6 Fe2 O5 C57 -163.56(15) .
N2 Fe2 O5 C57 20.1(3) .
O8 Fe2 O5 Fe1 164.90(8) .
O4 Fe2 O5 Fe1 -98.85(8) .
O3 Fe2 O5 Fe1 80.22(8) .
O6 Fe2 O5 Fe1 -4.52(7) .
N2 Fe2 O5 Fe1 179.1(2) .
O8 Fe2 O6 C63 148.2(2) .
O4 Fe2 O6 C63 -90.2(2) .
O3 Fe2 O6 C63 61.4(2) .
O5 Fe2 O6 C63 169.6(2) .
N2 Fe2 O6 C63 -11.6(2) .
O8 Fe2 O6 Fe1 -17.06(17) .
O4 Fe2 O6 Fe1 104.57(7) .
O3 Fe2 O6 Fe1 -103.86(7) .
O5 Fe2 O6 Fe1 4.34(6) .
N2 Fe2 O6 Fe1 -176.91(7) .
O7 Fe1 O6 C63 -0.96(14) .
O2 Fe1 O6 C63 92.98(15) .
O5 Fe1 O6 C63 -174.30(16) .
O1 Fe1 O6 C63 -91.77(15) .
N1 Fe1 O6 C63 17.2(3) .
O7 Fe1 O6 Fe2 168.87(8) .
O2 Fe1 O6 Fe2 -97.19(8) .
O5 Fe1 O6 Fe2 -4.47(7) .
O1 Fe1 O6 Fe2 78.06(8) .
N1 Fe1 O6 Fe2 -172.98(15) .
O2 Fe1 O7 C68 -96.67(16) .
O5 Fe1 O7 C68 14.8(2) .
O1 Fe1 O7 C68 113.44(16) .
O6 Fe1 O7 C68 1.45(15) .
N1 Fe1 O7 C68 -171.64(17) .
O4 Fe2 O8 C62 -108.44(16) .
O3 Fe2 O8 C62 100.39(16) .
O6 Fe2 O8 C62 13.0(2) .
O5 Fe2 O8 C62 -7.74(15) .
N2 Fe2 O8 C62 176.30(16) .
O7 Fe1 N1 C15 93.35(17) .
O2 Fe1 N1 C15 -5.01(16) .
O5 Fe1 N1 C15 -90.62(17) .
O1 Fe1 N1 C15 -168.94(17) .
O6 Fe1 N1 C15 75.2(2) .
O7 Fe1 N1 C1 -80.08(16) .
O2 Fe1 N1 C1 -178.43(17) .
O5 Fe1 N1 C1 95.95(17) .
O1 Fe1 N1 C1 17.63(16) .
O6 Fe1 N1 C1 -98.2(2) .
O8 Fe2 N2 C43 104.37(17) .
O4 Fe2 N2 C43 4.52(16) .
O3 Fe2 N2 C43 -166.11(18) .
O6 Fe2 N2 C43 -85.49(18) .
O5 Fe2 N2 C43 90.4(3) .
O8 Fe2 N2 C29 -75.01(17) .
O4 Fe2 N2 C29 -174.86(18) .
O3 Fe2 N2 C29 14.51(16) .
O6 Fe2 N2 C29 95.13(17) .
O5 Fe2 N2 C29 -89.0(3) .
C15 N1 C1 C6 -12.6(4) .
Fe1 N1 C1 C6 159.4(2) .
C15 N1 C1 C2 168.2(2) .
Fe1 N1 C1 C2 -19.8(2) .
Fe1 O1 C2 C3 -177.86(17) .
Fe1 O1 C2 C1 4.9(3) .
N1 C1 C2 O1 10.7(3) .
C6 C1 C2 O1 -168.5(2) .
N1 C1 C2 C3 -166.7(2) .
C6 C1 C2 C3 14.1(3) .
O1 C2 C3 C4 171.0(2) .
C1 C2 C3 C4 -11.7(3) .
O1 C2 C3 C7 -9.6(4) .
C1 C2 C3 C7 167.7(2) .
C2 C3 C4 C5 2.5(4) .
C7 C3 C4 C5 -176.9(2) .
C3 C4 C5 C6 5.0(4) .
C3 C4 C5 C11 -175.2(2) .
C4 C5 C6 C1 -2.8(3) .
C11 C5 C6 C1 177.4(2) .
N1 C1 C6 C5 174.3(2) .
C2 C1 C6 C5 -6.6(3) .
C4 C3 C7 C10 5.9(3) .
C2 C3 C7 C10 -173.4(2) .
C4 C3 C7 C9 -114.5(3) .
C2 C3 C7 C9 66.1(3) .
C4 C3 C7 C8 125.0(3) .
C2 C3 C7 C8 -54.3(3) .
C6 C5 C11 C14 1.5(3) .
C4 C5 C11 C14 -178.3(2) .
C6 C5 C11 C12 -118.1(3) .
C4 C5 C11 C12 62.1(3) .
C6 C5 C11 C13 121.5(3) .
C4 C5 C11 C13 -58.3(3) .
C1 N1 C15 C20 -8.2(4) .
Fe1 N1 C15 C20 179.88(19) .
C1 N1 C15 C16 175.9(2) .
Fe1 N1 C15 C16 4.0(2) .
Fe1 O2 C16 C17 174.97(17) .
Fe1 O2 C16 C15 -4.9(3) .
N1 C15 C16 O2 0.2(3) .
C20 C15 C16 O2 -176.0(2) .
N1 C15 C16 C17 -179.6(2) .
C20 C15 C16 C17 4.1(3) .
O2 C16 C17 C18 177.4(2) .
C15 C16 C17 C18 -2.8(3) .
O2 C16 C17 C21 -2.0(4) .
C15 C16 C17 C21 177.8(2) .
C16 C17 C18 C19 0.0(4) .
C21 C17 C18 C19 179.3(2) .
C17 C18 C19 C20 1.6(4) .
C17 C18 C19 C25 -178.5(2) .
C18 C19 C20 C15 -0.2(4) .
C25 C19 C20 C15 179.9(2) .
N1 C15 C20 C19 -178.1(2) .
C16 C15 C20 C19 -2.6(3) .
C18 C17 C21 C23 1.0(4) .
C16 C17 C21 C23 -179.6(2) .
C18 C17 C21 C22 -118.6(3) .
C16 C17 C21 C22 60.7(3) .
C18 C17 C21 C24 120.0(3) .
C16 C17 C21 C24 -60.7(3) .
C20 C19 C25 C28 2.4(3) .
C18 C19 C25 C28 -177.5(2) .
C20 C19 C25 C27 122.6(3) .
C18 C19 C25 C27 -57.4(3) .
C20 C19 C25 C26 -117.5(3) .
C18 C19 C25 C26 62.6(3) .
C43 N2 C29 C34 -10.9(4) .
Fe2 N2 C29 C34 168.4(2) .
C43 N2 C29 C30 171.3(2) .
Fe2 N2 C29 C30 -9.5(2) .
Fe2 O3 C30 C31 -162.45(18) .
Fe2 O3 C30 C29 18.9(3) .
N2 C29 C30 O3 -5.5(3) .
C34 C29 C30 O3 176.5(2) .
N2 C29 C30 C31 175.9(2) .
C34 C29 C30 C31 -2.2(3) .
O3 C30 C31 C32 -173.3(2) .
C29 C30 C31 C32 5.3(3) .
O3 C30 C31 C35 7.6(4) .
C29 C30 C31 C35 -173.8(2) .
C30 C31 C32 C33 -4.3(4) .
C35 C31 C32 C33 174.7(2) .
C31 C32 C33 C34 -0.2(4) .
C31 C32 C33 C39 -179.2(2) .
C32 C33 C34 C29 3.6(4) .
C39 C33 C34 C29 -177.4(2) .
N2 C29 C34 C33 179.9(2) .
C30 C29 C34 C33 -2.4(4) .
C32 C31 C35 C38 -3.2(3) .
C30 C31 C35 C38 175.8(2) .
C32 C31 C35 C36 116.7(3) .
C30 C31 C35 C36 -64.3(3) .
C32 C31 C35 C37 -122.1(3) .
C30 C31 C35 C37 56.9(3) .
C34 C33 C39 C41 -120.6(3) .
C32 C33 C39 C41 58.4(3) .
C34 C33 C39 C42 119.8(3) .
C32 C33 C39 C42 -61.2(3) .
C34 C33 C39 C40 -1.1(4) .
C32 C33 C39 C40 177.9(2) .
C29 N2 C43 C48 -13.1(4) .
Fe2 N2 C43 C48 167.6(2) .
C29 N2 C43 C44 172.9(2) .
Fe2 N2 C43 C44 -6.4(2) .
Fe2 O4 C44 C45 178.69(17) .
Fe2 O4 C44 C43 -1.6(3) .
N2 C43 C44 O4 5.5(3) .
C48 C43 C44 O4 -169.1(2) .
N2 C43 C44 C45 -174.9(2) .
C48 C43 C44 C45 10.6(3) .
O4 C44 C45 C46 173.3(2) .
C43 C44 C45 C46 -6.3(3) .
O4 C44 C45 C49 -5.4(4) .
C43 C44 C45 C49 175.0(2) .
C44 C45 C46 C47 -2.0(4) .
C49 C45 C46 C47 176.7(2) .
C45 C46 C47 C48 6.3(4) .
C45 C46 C47 C53 -173.0(2) .
C46 C47 C48 C43 -1.8(4) .
C53 C47 C48 C43 177.5(2) .
N2 C43 C48 C47 -179.9(2) .
C44 C43 C48 C47 -6.4(4) .
C46 C45 C49 C51 6.0(4) .
C44 C45 C49 C51 -175.4(2) .
C46 C45 C49 C52 125.7(3) .
C44 C45 C49 C52 -55.7(3) .
C46 C45 C49 C50 -113.9(3) .
C44 C45 C49 C50 64.7(3) .
C48 C47 C53 C56 0.1(4) .
C46 C47 C53 C56 179.3(2) .
C48 C47 C53 C54 120.7(3) .
C46 C47 C53 C54 -60.1(3) .
C48 C47 C53 C55 -120.1(3) .
C46 C47 C53 C55 59.2(3) .
Fe1 O5 C57 C58 26.3(3) .
Fe2 O5 C57 C58 177.19(19) .
Fe1 O5 C57 C62 -154.11(16) .
Fe2 O5 C57 C62 -3.3(2) .
O5 C57 C58 C59 -177.9(2) .
C62 C57 C58 C59 2.5(4) .
O5 C57 C58 Cl1 4.0(3) .
C62 C57 C58 Cl1 -175.55(18) .
C57 C58 C59 C60 -1.8(4) .
Cl1 C58 C59 C60 176.23(19) .
C57 C58 C59 Cl2 176.83(19) .
Cl1 C58 C59 Cl2 -5.1(3) .
C58 C59 C60 C61 0.6(4) .
Cl2 C59 C60 C61 -178.10(19) .
C58 C59 C60 Cl3 -177.34(19) .
Cl2 C59 C60 Cl3 4.0(3) .
C59 C60 C61 C62 0.0(4) .
Cl3 C60 C61 C62 177.87(19) .
C59 C60 C61 Cl4 -178.39(19) .
Cl3 C60 C61 Cl4 -0.5(3) .
Fe2 O8 C62 C61 -173.16(18) .
Fe2 O8 C62 C57 8.5(3) .
C60 C61 C62 O8 -177.6(2) .
Cl4 C61 C62 O8 0.8(3) .
C60 C61 C62 C57 0.7(4) .
Cl4 C61 C62 C57 179.13(17) .
O5 C57 C62 O8 -3.1(3) .
C58 C57 C62 O8 176.4(2) .
O5 C57 C62 C61 178.4(2) .
C58 C57 C62 C61 -2.0(3) .
Fe2 O6 C63 C64 16.0(4) .
Fe1 O6 C63 C64 -179.3(2) .
Fe2 O6 C63 C68 -164.35(17) .
Fe1 O6 C63 C68 0.4(2) .
O6 C63 C64 C65 -179.4(2) .
C68 C63 C64 C65 1.0(4) .
O6 C63 C64 Cl5 0.4(3) .
C68 C63 C64 Cl5 -179.25(18) .
C63 C64 C65 C66 -1.2(4) .
Cl5 C64 C65 C66 179.0(2) .
C63 C64 C65 Cl6 178.02(19) .
Cl5 C64 C65 Cl6 -1.7(3) .
C64 C65 C66 C67 -0.4(4) .
Cl6 C65 C66 C67 -179.64(19) .
C64 C65 C66 Cl7 179.09(19) .
Cl6 C65 C66 Cl7 -0.1(3) .
C65 C66 C67 C68 2.2(4) .
Cl7 C66 C67 C68 -177.26(19) .
C65 C66 C67 Cl8 -176.04(19) .
Cl7 C66 C67 Cl8 4.5(3) .
Fe1 O7 C68 C67 177.95(18) .
Fe1 O7 C68 C63 -1.7(3) .
C66 C67 C68 O7 177.9(2) .
Cl8 C67 C68 O7 -3.8(3) .
C66 C67 C68 C63 -2.4(4) .
Cl8 C67 C68 C63 175.87(18) .
O6 C63 C68 O7 0.8(3) .
C64 C63 C68 O7 -179.5(2) .
O6 C63 C68 C67 -178.9(2) .
C64 C63 C68 C67 0.8(3) .
C69 C70 C71 C72 -179.4(3) .
C70 C71 C72 C73 -179.2(3) .
C74 C74 C75 C76 165.6(6) 2_566
