#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/32/4313289.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_4313289
loop_
_publ_author_name
'Gérard Simonneaux'
'Marwan Kobeissi'
'Loîc Toupet'
_publ_contact_author
;
Toupet Loic
G.M.C.M.-UMR6626
Universite de Rennes
Campus de Beaulieu
35042 RENNES cedex , FRANCE
;
_publ_contact_author_email       loic.toupet@univ-rennes1.fr
_publ_contact_author_fax         '(33) 2 23 23 67 17'
_publ_contact_author_phone       '(33) 2 23 23 60 65'
_publ_section_title
;
 Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine
 methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine
 methyl ester)(meso-tetraphenylchlorin)iron(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1644
_journal_page_last               1651
_journal_paper_doi               10.1021/ic026039h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58 H56 Cl2 F3 Fe N6 O7 S'
_chemical_formula_weight         1164.90
_space_group_IT_number           1
_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           SHELXL-97
_cell_angle_alpha                105.190(2)
_cell_angle_beta                 96.510(2)
_cell_angle_gamma                113.190(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0760(4)
_cell_length_b                   11.3880(4)
_cell_length_c                   12.7130(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1379.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6250
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.477
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(19)
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0965P)²+0.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                5096
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026039hsi20021211_090501.cif
_cod_data_source_block           mk
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1379.44(10)
_cod_database_code               4313289
loop_
_symmetry_equiv_pos_as_xyz
'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
S1 S 1.10051(16) 0.57152(16) 0.47727(14) 0.0431(4) Uani 1 1 d . . .
S1A S 1.0523(11) 0.5766(10) 0.5367(9) 0.060(2) Uiso 0.20 1 d P . .
O5 O 1.1436(5) 0.5773(5) 0.3734(4) 0.0575(13) Uani 1 1 d . . .
O6 O 1.1930(4) 0.6762(5) 0.5812(4) 0.0515(12) Uani 1 1 d . . .
O7 O 1.0380(5) 0.4392(5) 0.4867(4) 0.0469(10) Uani 1 1 d . . .
C60 C 0.9608(9) 0.6164(8) 0.4603(7) 0.062(2) Uani 1 1 d . . .
F1 F 1.0033(7) 0.7383(5) 0.4489(5) 0.098(2) Uani 1 1 d . . .
F2 F 0.9069(5) 0.6147(6) 0.5504(4) 0.0855(16) Uani 1 1 d . . .
F3 F 0.8666(5) 0.5268(5) 0.3687(4) 0.0717(13) Uani 1 1 d . . .
C61 C 0.8382(8) 0.2518(7) 0.5976(6) 0.0531(17) Uani 1 1 d . . .
H61A H 0.8512 0.3198 0.5618 0.064 Uiso 1 1 calc R . .
H61B H 0.9247 0.2754 0.6456 0.064 Uiso 1 1 calc R . .
Cl1 Cl 0.78295(19) 0.0949(2) 0.49598(18) 0.0642(5) Uani 1 1 d . . .
Cl2 Cl 0.71850(16) 0.25164(17) 0.68156(15) 0.0507(4) Uani 1 1 d . . .
Fe1 Fe 0.52917(6) -0.09184(6) 0.85426(5) 0.02005(16) Uani 1 1 d . . .
O1 O 0.8217(4) 0.2317(4) 1.0929(3) 0.0382(9) Uani 1 1 d . . .
O2 O 0.9564(4) 0.1340(4) 1.1289(3) 0.0410(9) Uani 1 1 d . . .
O3 O 0.3394(4) -0.4162(4) 0.9415(4) 0.0387(9) Uani 1 1 d . . .
O4 O 0.2684(5) -0.3079(5) 1.0780(4) 0.0457(10) Uani 1 1 d . . .
N1 N 0.5999(4) -0.2263(4) 0.7965(4) 0.0229(9) Uani 1 1 d . . .
N2 N 0.5819(4) -0.0931(4) 1.0105(4) 0.0211(9) Uani 1 1 d . . .
N3 N 0.4635(4) 0.0456(4) 0.9126(3) 0.0219(9) Uani 1 1 d . . .
N4 N 0.4791(4) -0.0881(4) 0.6966(4) 0.0241(9) Uani 1 1 d . . .
N5 N 0.7159(4) 0.0617(4) 0.8780(4) 0.0249(9) Uani 1 1 d . . .
H5A H 0.7286 0.0630 0.8096 0.030 Uiso 1 1 calc R . .
H5B H 0.7128 0.1398 0.9128 0.030 Uiso 1 1 calc R . .
N6 N 0.3441(4) -0.2464(4) 0.8254(4) 0.0232(9) Uani 1 1 d . . .
H6A H 0.2905 -0.2490 0.7652 0.028 Uiso 1 1 calc R . .
H6B H 0.3527 -0.3242 0.8063 0.028 Uiso 1 1 calc R . .
C1 C 0.5995(5) -0.2825(5) 0.6872(4) 0.0259(11) Uani 1 1 d . . .
C2 C 0.6633(6) -0.3725(6) 0.6801(5) 0.0327(13) Uani 1 1 d . . .
H2 H 0.6768 -0.4216 0.6153 0.039 Uiso 1 1 calc R . .
C3 C 0.6992(6) -0.3715(6) 0.7851(5) 0.0288(12) Uani 1 1 d . . .
H3 H 0.7433 -0.4194 0.8062 0.035 Uiso 1 1 calc R . .
C4 C 0.6578(5) -0.2837(5) 0.8587(4) 0.0228(11) Uani 1 1 d . . .
C5 C 0.6794(5) -0.2574(5) 0.9726(4) 0.0242(11) Uani 1 1 d . . .
C6 C 0.6433(5) -0.1677(5) 1.0440(4) 0.0227(10) Uani 1 1 d . . .
C7 C 0.6603(6) -0.1430(5) 1.1620(5) 0.0295(12) Uani 1 1 d . . .
H7 H 0.6990 -0.1803 1.2043 0.035 Uiso 1 1 calc R . .
C8 C 0.6081(6) -0.0532(6) 1.2008(5) 0.0294(12) Uani 1 1 d . . .
H8 H 0.6026 -0.0200 1.2743 0.035 Uiso 1 1 calc R . .
C9 C 0.5640(5) -0.0205(5) 1.1079(4) 0.0243(11) Uani 1 1 d . . .
C10 C 0.5041(6) 0.0676(5) 1.1141(5) 0.0277(11) Uani 1 1 d . . .
C11 C 0.4582(5) 0.0968(5) 1.0240(4) 0.0243(11) Uani 1 1 d . . .
C12 C 0.3975(6) 0.1879(5) 1.0314(5) 0.0281(12) Uani 1 1 d . . .
H12 H 0.3828 0.2355 1.0961 0.034 Uiso 1 1 calc R . .
C13 C 0.3651(6) 0.1919(5) 0.9259(5) 0.0273(11) Uani 1 1 d . . .
H13 H 0.3245 0.2427 0.9052 0.033 Uiso 1 1 calc R . .
C14 C 0.4062(5) 0.1020(5) 0.8531(4) 0.0234(11) Uani 1 1 d . . .
C15 C 0.3866(5) 0.0780(5) 0.7361(4) 0.0230(10) Uani 1 1 d . . .
C16 C 0.4219(5) -0.0129(5) 0.6659(4) 0.0228(10) Uani 1 1 d . . .
C17 C 0.3966(6) -0.0380(6) 0.5419(4) 0.0277(11) Uani 1 1 d . . .
H17A H 0.3009 -0.0720 0.5086 0.033 Uiso 1 1 calc R . .
H17B H 0.4468 0.0445 0.5264 0.033 Uiso 1 1 calc R . .
C18 C 0.4452(6) -0.1416(6) 0.4978(5) 0.0297(12) Uani 1 1 d . . .
H18A H 0.5169 -0.1082 0.4605 0.036 Uiso 1 1 calc R . .
H18B H 0.3719 -0.2248 0.4455 0.036 Uiso 1 1 calc R . .
C19 C 0.4971(5) -0.1637(5) 0.6015(4) 0.0240(11) Uani 1 1 d . . .
C20 C 0.5504(6) -0.2550(5) 0.5943(5) 0.0277(11) Uani 1 1 d . . .
C21 C 0.7499(6) -0.3247(5) 1.0246(5) 0.0274(11) Uani 1 1 d . . .
C22 C 0.8840(6) -0.2502(6) 1.0869(5) 0.0354(13) Uani 1 1 d . . .
H22 H 0.9298 -0.1582 1.0974 0.042 Uiso 1 1 calc R . .
C23 C 0.9503(7) -0.3146(7) 1.1342(6) 0.0450(15) Uani 1 1 d . . .
H23 H 1.0393 -0.2647 1.1768 0.054 Uiso 1 1 calc R . .
C24 C 0.8849(8) -0.4482(8) 1.1178(6) 0.0500(17) Uani 1 1 d . . .
H24 H 0.9300 -0.4903 1.1478 0.060 Uiso 1 1 calc R . .
C25 C 0.7506(8) -0.5241(7) 1.0563(6) 0.0460(16) Uani 1 1 d . . .
H25 H 0.7057 -0.6162 1.0455 0.055 Uiso 1 1 calc R . .
C26 C 0.6848(6) -0.4605(5) 1.0114(5) 0.0326(12) Uani 1 1 d . . .
H26 H 0.5946 -0.5105 0.9715 0.039 Uiso 1 1 calc R . .
C27 C 0.4909(7) 0.1350(6) 1.2279(5) 0.0379(15) Uani 1 1 d . . .
C28 C 0.6021(9) 0.2417(7) 1.3050(5) 0.0484(17) Uani 1 1 d . . .
H28 H 0.6855 0.2728 1.2870 0.058 Uiso 1 1 calc R . .
C29 C 0.5892(12) 0.3036(9) 1.4111(6) 0.073(3) Uani 1 1 d . . .
H29 H 0.6648 0.3753 1.4639 0.087 Uiso 1 1 calc R . .
C30 C 0.4657(14) 0.2592(10) 1.4376(6) 0.079(3) Uani 1 1 d . . .
H30 H 0.4575 0.3006 1.5082 0.094 Uiso 1 1 calc R . .
C31 C 0.3563(12) 0.1549(11) 1.3605(8) 0.075(3) Uani 1 1 d . . .
H31 H 0.2725 0.1264 1.3781 0.090 Uiso 1 1 calc R . .
C32 C 0.3667(8) 0.0891(8) 1.2546(6) 0.0505(18) Uani 1 1 d . . .
H32 H 0.2913 0.0157 1.2031 0.061 Uiso 1 1 calc R . .
C33 C 0.3243(6) 0.1530(5) 0.6875(4) 0.0259(11) Uani 1 1 d . . .
C34 C 0.1956(6) 0.0823(7) 0.6129(5) 0.0347(13) Uani 1 1 d . . .
H34 H 0.1491 -0.0116 0.5918 0.042 Uiso 1 1 calc R . .
C35 C 0.1385(8) 0.1555(9) 0.5709(6) 0.0513(19) Uani 1 1 d . . .
H35 H 0.0543 0.1095 0.5199 0.062 Uiso 1 1 calc R . .
C36 C 0.2059(9) 0.2962(9) 0.6043(7) 0.054(2) Uani 1 1 d . . .
H36 H 0.1654 0.3440 0.5779 0.065 Uiso 1 1 calc R . .
C37 C 0.3306(9) 0.3633(8) 0.6755(7) 0.0487(18) Uani 1 1 d . . .
H37 H 0.3763 0.4572 0.6959 0.058 Uiso 1 1 calc R . .
C38 C 0.3921(7) 0.2936(6) 0.7188(5) 0.0335(13) Uani 1 1 d . . .
H38 H 0.4775 0.3410 0.7682 0.040 Uiso 1 1 calc R . .
C39 C 0.5530(7) -0.3330(6) 0.4800(5) 0.0337(13) Uani 1 1 d . . .
C40 C 0.6654(8) -0.2898(7) 0.4366(6) 0.0433(15) Uani 1 1 d . . .
H40 H 0.7438 -0.2127 0.4798 0.052 Uiso 1 1 calc R . .
C41 C 0.6611(8) -0.3620(7) 0.3280(6) 0.0483(17) Uani 1 1 d . . .
H41 H 0.7364 -0.3327 0.2985 0.058 Uiso 1 1 calc R . .
C42 C 0.5462(8) -0.4756(7) 0.2650(6) 0.0483(17) Uani 1 1 d . . .
H42 H 0.5442 -0.5229 0.1925 0.058 Uiso 1 1 calc R . .
C43 C 0.4357(8) -0.5207(7) 0.3057(6) 0.0496(17) Uani 1 1 d . . .
H43 H 0.3593 -0.5994 0.2618 0.060 Uiso 1 1 calc R . .
C44 C 0.4355(7) -0.4498(6) 0.4132(5) 0.0397(14) Uani 1 1 d . . .
H44 H 0.3584 -0.4795 0.4406 0.048 Uiso 1 1 calc R . .
C45 C 0.8389(5) 0.0645(5) 0.9415(4) 0.0247(9) Uani 1 1 d . . .
H45 H 0.8181 -0.0279 0.9403 0.030 Uiso 1 1 calc R . .
C46 C 0.9618(5) 0.1137(6) 0.8904(5) 0.0370(13) Uani 1 1 d . . .
H46 H 1.0354 0.1065 0.9347 0.044 Uiso 1 1 calc R . .
C47 C 1.0132(7) 0.2633(7) 0.8996(7) 0.0512(18) Uani 1 1 d . . .
H47A H 1.0324 0.3179 0.9767 0.061 Uiso 1 1 calc R . .
H47B H 0.9450 0.2742 0.8549 0.061 Uiso 1 1 calc R . .
H47C H 1.0942 0.2913 0.8729 0.061 Uiso 1 1 calc R . .
C48 C 0.9325(7) 0.0230(7) 0.7726(6) 0.0470(15) Uani 1 1 d . . .
H48A H 0.9025 -0.0690 0.7710 0.056 Uiso 1 1 calc R . .
H48B H 1.0133 0.0500 0.7455 0.056 Uiso 1 1 calc R . .
H48C H 0.8630 0.0297 0.7256 0.056 Uiso 1 1 calc R . .
C49 C 0.8696(5) 0.1524(5) 1.0615(5) 0.0298(11) Uani 1 1 d . . .
C50 C 0.9953(9) 0.2171(7) 1.2471(6) 0.059(2) Uani 1 1 d . . .
H50A H 1.0580 0.1968 1.2885 0.071 Uiso 1 1 calc R . .
H50B H 0.9162 0.1981 1.2765 0.071 Uiso 1 1 calc R . .
H50C H 1.0372 0.3113 1.2541 0.071 Uiso 1 1 calc R . .
C51 C 0.2732(5) -0.2453(5) 0.9165(4) 0.0271(10) Uani 1 1 d . . .
H51 H 0.3130 -0.1521 0.9690 0.033 Uiso 1 1 calc R . .
C52 C 0.1188(5) -0.2927(6) 0.8762(5) 0.0344(12) Uani 1 1 d . . .
H52 H 0.0814 -0.2923 0.9424 0.041 Uiso 1 1 calc R . .
C53 C 0.0455(6) -0.4361(6) 0.7929(6) 0.0406(14) Uani 1 1 d . . .
H53A H 0.0633 -0.4968 0.8251 0.049 Uiso 1 1 calc R . .
H53B H 0.0769 -0.4394 0.7253 0.049 Uiso 1 1 calc R . .
H53C H -0.0501 -0.4627 0.7756 0.049 Uiso 1 1 calc R . .
C54 C 0.0933(6) -0.1919(6) 0.8297(6) 0.0385(13) Uani 1 1 d . . .
H54A H 0.1410 -0.1026 0.8845 0.046 Uiso 1 1 calc R . .
H54B H -0.0020 -0.2168 0.8130 0.046 Uiso 1 1 calc R . .
H54C H 0.1248 -0.1929 0.7623 0.046 Uiso 1 1 calc R . .
C55 C 0.2997(5) -0.3323(6) 0.9783(5) 0.0345(12) Uani 1 1 d . . .
C56 C 0.2942(7) -0.3814(7) 1.1483(6) 0.0511(17) Uani 1 1 d . . .
H56A H 0.2684 -0.3564 1.2173 0.061 Uiso 1 1 calc R . .
H56B H 0.3888 -0.3594 1.1645 0.061 Uiso 1 1 calc R . .
H56C H 0.2423 -0.4771 1.1096 0.061 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A S1 O7 71.9(6) . . ?
S1A S1 O6 70.1(7) . . ?
O7 S1 O6 113.7(3) . . ?
S1A S1 O5 162.3(7) . . ?
O7 S1 O5 116.0(3) . . ?
O6 S1 O5 116.7(3) . . ?
S1A S1 C60 61.1(7) . . ?
O7 S1 C60 103.3(3) . . ?
O6 S1 C60 102.9(3) . . ?
O5 S1 C60 101.2(4) . . ?
S1 S1A O6 70.7(7) . . ?
S1 S1A O7 68.8(6) . . ?
O6 S1A O7 112.4(8) . . ?
S1 S1A C60 86.5(8) . . ?
O6 S1A C60 115.1(8) . . ?
O7 S1A C60 113.8(8) . . ?
S1 S1A F2 132.2(9) . . ?
O6 S1A F2 124.4(7) . . ?
O7 S1A F2 123.1(7) . . ?
C60 S1A F2 45.6(5) . . ?
S1A O6 S1 39.2(5) . . ?
S1 O7 S1A 39.3(5) . . ?
F3 C60 F1 108.1(6) . . ?
F3 C60 F2 109.0(7) . . ?
F1 C60 F2 110.5(7) . . ?
F3 C60 S1A 122.6(7) . . ?
F1 C60 S1A 123.4(7) . . ?
F2 C60 S1A 76.9(6) . . ?
F3 C60 S1 109.5(5) . . ?
F1 C60 S1 110.5(6) . . ?
F2 C60 S1 109.2(5) . . ?
S1A C60 S1 32.4(4) . . ?
C60 F2 S1A 57.5(5) . . ?
Cl1 C61 Cl2 111.2(4) . . ?
Cl1 C61 H61A 109.4 . . ?
Cl2 C61 H61A 109.4 . . ?
Cl1 C61 H61B 109.4 . . ?
Cl2 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N3 Fe1 N1 178.6(2) . . ?
N3 Fe1 N2 90.50(17) . . ?
N1 Fe1 N2 89.39(16) . . ?
N3 Fe1 N6 92.05(17) . . ?
N1 Fe1 N6 89.40(17) . . ?
N2 Fe1 N6 91.51(17) . . ?
N3 Fe1 N4 89.54(17) . . ?
N1 Fe1 N4 90.55(17) . . ?
N2 Fe1 N4 179.0(2) . . ?
N6 Fe1 N4 89.46(18) . . ?
N3 Fe1 N5 89.02(17) . . ?
N1 Fe1 N5 89.54(17) . . ?
N2 Fe1 N5 90.04(17) . . ?
N6 Fe1 N5 178.1(2) . . ?
N4 Fe1 N5 88.99(18) . . ?
C49 O2 C50 115.8(5) . . ?
C55 O4 C56 116.3(5) . . ?
C1 N1 C4 106.0(4) . . ?
C1 N1 Fe1 126.8(3) . . ?
C4 N1 Fe1 127.2(3) . . ?
C9 N2 C6 105.1(4) . . ?
C9 N2 Fe1 127.2(3) . . ?
C6 N2 Fe1 127.7(3) . . ?
C14 N3 C11 105.9(4) . . ?
C14 N3 Fe1 127.9(3) . . ?
C11 N3 Fe1 126.1(3) . . ?
C16 N4 C19 107.7(4) . . ?
C16 N4 Fe1 126.9(3) . . ?
C19 N4 Fe1 125.4(3) . . ?
C45 N5 Fe1 120.7(3) . . ?
C45 N5 H5A 107.2 . . ?
Fe1 N5 H5A 107.2 . . ?
C45 N5 H5B 107.2 . . ?
Fe1 N5 H5B 107.2 . . ?
H5A N5 H5B 106.8 . . ?
C51 N6 Fe1 118.1(3) . . ?
C51 N6 H6A 107.8 . . ?
Fe1 N6 H6A 107.8 . . ?
C51 N6 H6B 107.8 . . ?
Fe1 N6 H6B 107.8 . . ?
H6A N6 H6B 107.1 . . ?
N1 C1 C20 126.3(5) . . ?
N1 C1 C2 110.0(5) . . ?
C20 C1 C2 123.6(5) . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 108.1(5) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 N1 126.8(5) . . ?
C5 C4 C3 124.2(5) . . ?
N1 C4 C3 109.0(5) . . ?
C4 C5 C6 123.6(5) . . ?
C4 C5 C21 118.6(5) . . ?
C6 C5 C21 117.8(5) . . ?
C5 C6 N2 125.3(5) . . ?
C5 C6 C7 124.3(5) . . ?
N2 C6 C7 110.3(4) . . ?
C8 C7 C6 106.5(5) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 125.0(5) . . ?
N2 C9 C8 110.7(5) . . ?
C10 C9 C8 124.2(5) . . ?
C11 C10 C9 124.4(5) . . ?
C11 C10 C27 118.5(5) . . ?
C9 C10 C27 117.0(5) . . ?
C10 C11 N3 126.6(5) . . ?
C10 C11 C12 124.0(5) . . ?
N3 C11 C12 109.4(4) . . ?
C13 C12 C11 107.5(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 106.6(5) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 126.4(5) . . ?
N3 C14 C13 110.7(5) . . ?
C15 C14 C13 122.9(5) . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 C33 119.6(4) . . ?
C14 C15 C33 118.0(5) . . ?
N4 C16 C15 126.8(5) . . ?
N4 C16 C17 112.4(4) . . ?
C15 C16 C17 120.9(5) . . ?
C18 C17 C16 104.2(4) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 103.4(4) . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C19 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 N4 127.1(5) . . ?
C20 C19 C18 120.5(5) . . ?
N4 C19 C18 112.3(4) . . ?
C19 C20 C1 123.9(5) . . ?
C19 C20 C39 118.1(5) . . ?
C1 C20 C39 118.0(5) . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 C5 121.2(5) . . ?
C22 C21 C5 120.2(5) . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C26 C25 121.5(6) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 120.2(6) . . ?
C28 C27 C10 119.9(6) . . ?
C32 C27 C10 120.0(6) . . ?
C27 C28 C29 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.3(9) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 119.0(9) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C38 C33 C34 119.8(5) . . ?
C38 C33 C15 120.0(5) . . ?
C34 C33 C15 120.1(5) . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.1(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 119.5(6) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C44 119.2(6) . . ?
C40 C39 C20 121.9(6) . . ?
C44 C39 C20 118.9(6) . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.9(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 121.4(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.3(7) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 119.3(6) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
N5 C45 C49 108.1(4) . . ?
N5 C45 C46 112.9(4) . . ?
C49 C45 C46 111.4(4) . . ?
N5 C45 H45 108.1 . . ?
C49 C45 H45 108.1 . . ?
C46 C45 H45 108.1 . . ?
C48 C46 C47 112.3(5) . . ?
C48 C46 C45 111.1(5) . . ?
C47 C46 C45 112.6(5) . . ?
C48 C46 H46 106.8 . . ?
C47 C46 H46 106.8 . . ?
C45 C46 H46 106.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 O2 124.3(5) . . ?
O1 C49 C45 124.1(5) . . ?
O2 C49 C45 111.5(4) . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C55 108.1(4) . . ?
N6 C51 C52 114.0(4) . . ?
C55 C51 C52 110.7(4) . . ?
N6 C51 H51 107.9 . . ?
C55 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C53 C52 C54 111.7(5) . . ?
C53 C52 C51 113.0(4) . . ?
C54 C52 C51 110.3(4) . . ?
C53 C52 H52 107.2 . . ?
C54 C52 H52 107.2 . . ?
C51 C52 H52 107.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 O4 124.5(5) . . ?
O3 C55 C51 124.8(5) . . ?
O4 C55 C51 110.6(5) . . ?
O4 C56 H56A 109.5 . . ?
O4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S1A 0.975(11) . ?
S1 O7 1.434(4) . ?
S1 O6 1.456(5) . ?
S1 O5 1.463(5) . ?
S1 C60 1.818(8) . ?
S1A O6 1.451(11) . ?
S1A O7 1.462(11) . ?
S1A C60 1.594(13) . ?
S1A F2 1.841(12) . ?
C60 F3 1.323(8) . ?
C60 F1 1.333(9) . ?
C60 F2 1.352(10) . ?
C61 Cl1 1.729(7) . ?
C61 Cl2 1.793(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
Fe1 N3 1.984(4) . ?
Fe1 N1 1.996(4) . ?
Fe1 N2 2.012(4) . ?
Fe1 N6 2.021(4) . ?
Fe1 N4 2.034(4) . ?
Fe1 N5 2.039(4) . ?
O1 C49 1.222(7) . ?
O2 C49 1.330(7) . ?
O2 C50 1.458(8) . ?
O3 C55 1.211(7) . ?
O4 C55 1.340(7) . ?
O4 C56 1.451(7) . ?
N1 C1 1.367(7) . ?
N1 C4 1.397(6) . ?
N2 C9 1.380(6) . ?
N2 C6 1.395(6) . ?
N3 C14 1.362(7) . ?
N3 C11 1.401(7) . ?
N4 C16 1.354(7) . ?
N4 C19 1.374(7) . ?
N5 C45 1.487(6) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C51 1.472(6) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C1 C20 1.404(8) . ?
C1 C2 1.448(7) . ?
C2 C3 1.345(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.434(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C5 C6 1.394(7) . ?
C5 C21 1.501(8) . ?
C6 C7 1.428(8) . ?
C7 C8 1.374(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(8) . ?
C10 C11 1.372(8) . ?
C10 C27 1.503(8) . ?
C11 C12 1.431(7) . ?
C12 C13 1.365(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.441(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(7) . ?
C15 C16 1.391(7) . ?
C15 C33 1.493(7) . ?
C16 C17 1.499(7) . ?
C17 C18 1.490(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.499(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.372(7) . ?
C20 C39 1.501(8) . ?
C21 C26 1.378(8) . ?
C21 C22 1.394(9) . ?
C22 C23 1.412(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.347(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.370(10) . ?
C27 C32 1.383(10) . ?
C28 C29 1.400(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.352(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.392(8) . ?
C33 C34 1.404(8) . ?
C34 C35 1.396(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.382(9) . ?
C39 C44 1.407(10) . ?
C40 C41 1.394(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.365(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.347(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C49 1.503(7) . ?
C45 C46 1.543(7) . ?
C45 H45 0.9800 . ?
C46 C48 1.494(10) . ?
C46 C47 1.535(9) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C55 1.506(7) . ?
C51 C52 1.551(7) . ?
C51 H51 0.9800 . ?
C52 C53 1.517(9) . ?
C52 C54 1.523(8) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 S1 S1A O6 124.7(5) . . . . ?
O5 S1 S1A O6 -116(2) . . . . ?
C60 S1 S1A O6 -118.1(6) . . . . ?
O6 S1 S1A O7 -124.7(5) . . . . ?
O5 S1 S1A O7 120(2) . . . . ?
C60 S1 S1A O7 117.2(6) . . . . ?
O7 S1 S1A C60 -117.2(6) . . . . ?
O6 S1 S1A C60 118.1(6) . . . . ?
O5 S1 S1A C60 2(2) . . . . ?
O7 S1 S1A F2 -116.0(12) . . . . ?
O6 S1 S1A F2 119.4(12) . . . . ?
O5 S1 S1A F2 4(3) . . . . ?
C60 S1 S1A F2 1.2(8) . . . . ?
O7 S1A O6 S1 56.0(6) . . . . ?
C60 S1A O6 S1 -76.4(8) . . . . ?
F2 S1A O6 S1 -128.5(11) . . . . ?
O7 S1 O6 S1A -58.7(7) . . . . ?
O5 S1 O6 S1A 162.1(7) . . . . ?
C60 S1 O6 S1A 52.4(7) . . . . ?
O6 S1 O7 S1A 57.7(7) . . . . ?
O5 S1 O7 S1A -162.8(7) . . . . ?
C60 S1 O7 S1A -53.1(7) . . . . ?
O6 S1A O7 S1 -57.1(6) . . . . ?
C60 S1A O7 S1 76.0(8) . . . . ?
F2 S1A O7 S1 127.3(11) . . . . ?
S1 S1A C60 F3 74.4(10) . . . . ?
O6 S1A C60 F3 141.2(8) . . . . ?
O7 S1A C60 F3 9.4(13) . . . . ?
F2 S1A C60 F3 -104.4(9) . . . . ?
S1 S1A C60 F1 -75.2(10) . . . . ?
O6 S1A C60 F1 -8.4(13) . . . . ?
O7 S1A C60 F1 -140.1(8) . . . . ?
F2 S1A C60 F1 106.1(9) . . . . ?
S1 S1A C60 F2 178.7(8) . . . . ?
O6 S1A C60 F2 -114.5(8) . . . . ?
O7 S1A C60 F2 113.8(8) . . . . ?
O6 S1A C60 S1 66.8(8) . . . . ?
O7 S1A C60 S1 -64.9(7) . . . . ?
F2 S1A C60 S1 -178.7(8) . . . . ?
S1A S1 C60 F3 -120.6(9) . . . . ?
O7 S1 C60 F3 -60.3(6) . . . . ?
O6 S1 C60 F3 -178.9(5) . . . . ?
O5 S1 C60 F3 60.1(6) . . . . ?
S1A S1 C60 F1 120.5(9) . . . . ?
O7 S1 C60 F1 -179.2(5) . . . . ?
O6 S1 C60 F1 62.2(6) . . . . ?
O5 S1 C60 F1 -58.8(6) . . . . ?
S1A S1 C60 F2 -1.3(8) . . . . ?
O7 S1 C60 F2 59.0(6) . . . . ?
O6 S1 C60 F2 -59.6(6) . . . . ?
O5 S1 C60 F2 179.4(5) . . . . ?
O7 S1 C60 S1A 60.3(7) . . . . ?
O6 S1 C60 S1A -58.3(8) . . . . ?
O5 S1 C60 S1A -179.3(7) . . . . ?
F3 C60 F2 S1A 120.3(7) . . . . ?
F1 C60 F2 S1A -121.0(8) . . . . ?
S1 C60 F2 S1A 0.7(4) . . . . ?
S1 S1A F2 C60 -1.7(11) . . . . ?
O6 S1A F2 C60 92.9(9) . . . . ?
O7 S1A F2 C60 -92.1(9) . . . . ?
N3 Fe1 N1 C1 -95(8) . . . . ?
N2 Fe1 N1 C1 179.3(4) . . . . ?
N6 Fe1 N1 C1 87.8(4) . . . . ?
N4 Fe1 N1 C1 -1.7(4) . . . . ?
N5 Fe1 N1 C1 -90.6(4) . . . . ?
N3 Fe1 N1 C4 86(8) . . . . ?
N2 Fe1 N1 C4 0.4(4) . . . . ?
N6 Fe1 N1 C4 -91.1(4) . . . . ?
N4 Fe1 N1 C4 179.5(4) . . . . ?
N5 Fe1 N1 C4 90.5(4) . . . . ?
N3 Fe1 N2 C9 2.1(4) . . . . ?
N1 Fe1 N2 C9 -179.4(4) . . . . ?
N6 Fe1 N2 C9 -90.0(4) . . . . ?
N4 Fe1 N2 C9 94(12) . . . . ?
N5 Fe1 N2 C9 91.1(4) . . . . ?
N3 Fe1 N2 C6 -178.4(4) . . . . ?
N1 Fe1 N2 C6 0.2(4) . . . . ?
N6 Fe1 N2 C6 89.5(4) . . . . ?
N4 Fe1 N2 C6 -86(12) . . . . ?
N5 Fe1 N2 C6 -89.4(4) . . . . ?
N1 Fe1 N3 C14 95(8) . . . . ?
N2 Fe1 N3 C14 -179.0(4) . . . . ?
N6 Fe1 N3 C14 -87.4(4) . . . . ?
N4 Fe1 N3 C14 2.0(4) . . . . ?
N5 Fe1 N3 C14 91.0(4) . . . . ?
N1 Fe1 N3 C11 -90(8) . . . . ?
N2 Fe1 N3 C11 -4.0(4) . . . . ?
N6 Fe1 N3 C11 87.5(4) . . . . ?
N4 Fe1 N3 C11 177.0(4) . . . . ?
N5 Fe1 N3 C11 -94.0(4) . . . . ?
N3 Fe1 N4 C16 -0.9(4) . . . . ?
N1 Fe1 N4 C16 -179.4(4) . . . . ?
N2 Fe1 N4 C16 -93(12) . . . . ?
N6 Fe1 N4 C16 91.2(4) . . . . ?
N5 Fe1 N4 C16 -89.9(4) . . . . ?
N3 Fe1 N4 C19 179.6(4) . . . . ?
N1 Fe1 N4 C19 1.1(4) . . . . ?
N2 Fe1 N4 C19 88(12) . . . . ?
N6 Fe1 N4 C19 -88.3(4) . . . . ?
N5 Fe1 N4 C19 90.6(4) . . . . ?
N3 Fe1 N5 C45 128.6(4) . . . . ?
N1 Fe1 N5 C45 -51.3(4) . . . . ?
N2 Fe1 N5 C45 38.1(4) . . . . ?
N6 Fe1 N5 C45 -107(6) . . . . ?
N4 Fe1 N5 C45 -141.8(4) . . . . ?
N3 Fe1 N6 C51 -49.5(4) . . . . ?
N1 Fe1 N6 C51 130.4(4) . . . . ?
N2 Fe1 N6 C51 41.0(4) . . . . ?
N4 Fe1 N6 C51 -139.1(4) . . . . ?
N5 Fe1 N6 C51 -174(6) . . . . ?
C4 N1 C1 C20 179.9(5) . . . . ?
Fe1 N1 C1 C20 0.9(8) . . . . ?
C4 N1 C1 C2 -2.6(6) . . . . ?
Fe1 N1 C1 C2 178.4(4) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C20 C1 C2 C3 178.8(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 N1 C4 C5 179.9(5) . . . . ?
Fe1 N1 C4 C5 -1.0(7) . . . . ?
C1 N1 C4 C3 3.0(6) . . . . ?
Fe1 N1 C4 C3 -178.0(3) . . . . ?
C2 C3 C4 C5 -179.4(5) . . . . ?
C2 C3 C4 N1 -2.3(6) . . . . ?
N1 C4 C5 C6 0.9(8) . . . . ?
C3 C4 C5 C6 177.4(5) . . . . ?
N1 C4 C5 C21 -176.9(5) . . . . ?
C3 C4 C5 C21 -0.4(8) . . . . ?
C4 C5 C6 N2 -0.2(8) . . . . ?
C21 C5 C6 N2 177.6(5) . . . . ?
C4 C5 C6 C7 177.5(5) . . . . ?
C21 C5 C6 C7 -4.7(8) . . . . ?
C9 N2 C6 C5 179.3(5) . . . . ?
Fe1 N2 C6 C5 -0.3(7) . . . . ?
C9 N2 C6 C7 1.3(6) . . . . ?
Fe1 N2 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
N2 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 -1.8(6) . . . . ?
C6 N2 C9 C10 -179.2(5) . . . . ?
Fe1 N2 C9 C10 0.4(7) . . . . ?
C6 N2 C9 C8 -2.5(6) . . . . ?
Fe1 N2 C9 C8 177.1(4) . . . . ?
C7 C8 C9 N2 2.8(6) . . . . ?
C7 C8 C9 C10 179.6(5) . . . . ?
N2 C9 C10 C11 -2.0(9) . . . . ?
C8 C9 C10 C11 -178.3(6) . . . . ?
N2 C9 C10 C27 178.6(5) . . . . ?
C8 C9 C10 C27 2.3(8) . . . . ?
C9 C10 C11 N3 -0.3(9) . . . . ?
C27 C10 C11 N3 179.1(5) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C27 C10 C11 C12 -0.2(9) . . . . ?
C14 N3 C11 C10 179.8(5) . . . . ?
Fe1 N3 C11 C10 3.9(8) . . . . ?
C14 N3 C11 C12 -0.8(6) . . . . ?
Fe1 N3 C11 C12 -176.6(3) . . . . ?
C10 C11 C12 C13 179.8(5) . . . . ?
N3 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 N3 C14 C15 -178.7(5) . . . . ?
Fe1 N3 C14 C15 -2.9(7) . . . . ?
C11 N3 C14 C13 0.9(6) . . . . ?
Fe1 N3 C14 C13 176.6(3) . . . . ?
C12 C13 C14 N3 -0.6(6) . . . . ?
C12 C13 C14 C15 178.9(5) . . . . ?
N3 C14 C15 C16 2.0(8) . . . . ?
C13 C14 C15 C16 -177.5(5) . . . . ?
N3 C14 C15 C33 -178.6(5) . . . . ?
C13 C14 C15 C33 1.9(7) . . . . ?
C19 N4 C16 C15 -180.0(5) . . . . ?
Fe1 N4 C16 C15 0.5(7) . . . . ?
C19 N4 C16 C17 0.7(6) . . . . ?
Fe1 N4 C16 C17 -178.8(3) . . . . ?
C14 C15 C16 N4 -0.8(8) . . . . ?
C33 C15 C16 N4 179.9(5) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C33 C15 C16 C17 -0.8(7) . . . . ?
N4 C16 C17 C18 0.4(6) . . . . ?
C15 C16 C17 C18 -178.9(5) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C16 N4 C19 C20 -179.2(5) . . . . ?
Fe1 N4 C19 C20 0.4(8) . . . . ?
C16 N4 C19 C18 -1.6(6) . . . . ?
Fe1 N4 C19 C18 177.9(4) . . . . ?
C17 C18 C19 C20 179.6(5) . . . . ?
C17 C18 C19 N4 1.9(6) . . . . ?
N4 C19 C20 C1 -1.9(9) . . . . ?
C18 C19 C20 C1 -179.3(5) . . . . ?
N4 C19 C20 C39 176.4(5) . . . . ?
C18 C19 C20 C39 -1.0(8) . . . . ?
N1 C1 C20 C19 1.2(9) . . . . ?
C2 C1 C20 C19 -176.0(5) . . . . ?
N1 C1 C20 C39 -177.1(5) . . . . ?
C2 C1 C20 C39 5.7(9) . . . . ?
C4 C5 C21 C26 -73.9(7) . . . . ?
C6 C5 C21 C26 108.2(6) . . . . ?
C4 C5 C21 C22 105.7(6) . . . . ?
C6 C5 C21 C22 -72.2(7) . . . . ?
C26 C21 C22 C23 0.5(9) . . . . ?
C5 C21 C22 C23 -179.1(5) . . . . ?
C21 C22 C23 C24 1.0(10) . . . . ?
C22 C23 C24 C25 -1.4(11) . . . . ?
C23 C24 C25 C26 0.4(11) . . . . ?
C22 C21 C26 C25 -1.6(9) . . . . ?
C5 C21 C26 C25 178.0(6) . . . . ?
C24 C25 C26 C21 1.2(10) . . . . ?
C11 C10 C27 C28 -102.9(7) . . . . ?
C9 C10 C27 C28 76.6(7) . . . . ?
C11 C10 C27 C32 77.2(7) . . . . ?
C9 C10 C27 C32 -103.3(6) . . . . ?
C32 C27 C28 C29 0.2(10) . . . . ?
C10 C27 C28 C29 -179.7(6) . . . . ?
C27 C28 C29 C30 -0.8(11) . . . . ?
C28 C29 C30 C31 0.0(11) . . . . ?
C29 C30 C31 C32 1.4(11) . . . . ?
C28 C27 C32 C31 1.2(9) . . . . ?
C10 C27 C32 C31 -178.9(6) . . . . ?
C30 C31 C32 C27 -2.0(10) . . . . ?
C16 C15 C33 C38 -116.1(6) . . . . ?
C14 C15 C33 C38 64.5(7) . . . . ?
C16 C15 C33 C34 65.9(7) . . . . ?
C14 C15 C33 C34 -113.5(6) . . . . ?
C38 C33 C34 C35 0.5(8) . . . . ?
C15 C33 C34 C35 178.5(5) . . . . ?
C33 C34 C35 C36 -1.7(9) . . . . ?
C34 C35 C36 C37 2.4(10) . . . . ?
C35 C36 C37 C38 -1.8(10) . . . . ?
C34 C33 C38 C37 0.1(8) . . . . ?
C15 C33 C38 C37 -177.9(5) . . . . ?
C36 C37 C38 C33 0.6(9) . . . . ?
C19 C20 C39 C40 94.4(7) . . . . ?
C1 C20 C39 C40 -87.2(7) . . . . ?
C19 C20 C39 C44 -82.6(7) . . . . ?
C1 C20 C39 C44 95.8(7) . . . . ?
C44 C39 C40 C41 0.0(9) . . . . ?
C20 C39 C40 C41 -177.0(5) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C40 C41 C42 C43 -0.2(10) . . . . ?
C41 C42 C43 C44 1.3(10) . . . . ?
C42 C43 C44 C39 -1.7(10) . . . . ?
C40 C39 C44 C43 1.1(9) . . . . ?
C20 C39 C44 C43 178.1(6) . . . . ?
Fe1 N5 C45 C49 -95.3(4) . . . . ?
Fe1 N5 C45 C46 141.1(4) . . . . ?
N5 C45 C46 C48 -60.3(6) . . . . ?
C49 C45 C46 C48 177.8(5) . . . . ?
N5 C45 C46 C47 66.6(6) . . . . ?
C49 C45 C46 C47 -55.2(6) . . . . ?
C50 O2 C49 O1 -0.7(8) . . . . ?
C50 O2 C49 C45 178.6(5) . . . . ?
N5 C45 C49 O1 -16.0(6) . . . . ?
C46 C45 C49 O1 108.6(6) . . . . ?
N5 C45 C49 O2 164.7(4) . . . . ?
C46 C45 C49 O2 -70.7(5) . . . . ?
Fe1 N6 C51 C55 -96.2(4) . . . . ?
Fe1 N6 C51 C52 140.3(4) . . . . ?
N6 C51 C52 C53 59.5(6) . . . . ?
C55 C51 C52 C53 -62.7(6) . . . . ?
N6 C51 C52 C54 -66.4(6) . . . . ?
C55 C51 C52 C54 171.5(5) . . . . ?
C56 O4 C55 O3 4.7(8) . . . . ?
C56 O4 C55 C51 -177.7(5) . . . . ?
N6 C51 C55 O3 -18.4(7) . . . . ?
C52 C51 C55 O3 107.1(6) . . . . ?
N6 C51 C55 O4 164.0(4) . . . . ?
C52 C51 C55 O4 -70.5(6) . . . . ?
