#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304624.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_4304624
loop_
_publ_author_name
'Remle Çelenligil-Çetin'
'Patrina Paraskevopoulou'
'Rupam Dinda'
'Richard J. Staples'
'Ekkehard Sinn'
'Nigam P. Rath'
'Pericles Stavropoulos'
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Iron Trisamidoamine
Complexes That Undergo Both Metal- and Ligand-Centered Oxidative
Transformations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1165
_journal_page_last               1172
_journal_paper_doi               10.1021/ic702154z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C66 H95.5 Cl Fe N6 O0.5'
_chemical_formula_weight         1072.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.522(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.804(6)
_cell_length_b                   31.363(18)
_cell_length_c                   20.186(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6819(6)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.3415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.928041
_exptl_absorpt_correction_T_min  0.294454
_exptl_absorpt_correction_type   'Empirical, Sadabs'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         22059
_refine_ls_number_restraints     674
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                6251
_reflns_number_total             22059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702154z-file007.cif
_cod_data_source_block           ps88t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C66 H95.50 Cl Fe N6 O0.50'
_cod_database_code               4304624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.05811(15) 0.25924(5) 0.13086(9) 0.0434(5) Uani 1 1 d . . .
Cl1 Cl 0.2366(3) 0.24095(11) 0.07716(18) 0.0585(10) Uani 1 1 d . . .
N1 N -0.0238(9) 0.3109(3) 0.0772(5) 0.042(3) Uani 1 1 d . . .
N2 N -0.0992(9) 0.2282(3) 0.0877(5) 0.046(3) Uani 1 1 d . . .
N3 N 0.0304(9) 0.1825(3) 0.1861(5) 0.042(3) Uani 1 1 d . . .
N4 N 0.0689(9) 0.2670(3) 0.2304(5) 0.044(3) Uani 1 1 d . . .
C1 C -0.1336(12) 0.3020(4) 0.0476(6) 0.052(2) Uani 1 1 d U . .
C2 C -0.1771(11) 0.2565(5) 0.0487(6) 0.054(2) Uani 1 1 d U . .
C3 C -0.2992(11) 0.2437(5) 0.0165(6) 0.059(2) Uani 1 1 d U . .
H3A H -0.3273 0.2158 0.0210 0.070 Uiso 1 1 calc R . .
C4 C -0.3714(14) 0.2727(5) -0.0199(7) 0.063(3) Uani 1 1 d U . .
H4A H -0.4454 0.2641 -0.0427 0.075 Uiso 1 1 calc R . .
C5 C -0.3324(13) 0.3156(5) -0.0227(7) 0.063(3) Uani 1 1 d U . .
H5A H -0.3845 0.3351 -0.0456 0.075 Uiso 1 1 calc R . .
C6 C -0.2153(12) 0.3307(4) 0.0085(6) 0.059(2) Uani 1 1 d U . .
H6A H -0.1924 0.3591 0.0035 0.071 Uiso 1 1 calc R . .
C7 C -0.1010(10) 0.1846(5) 0.0835(6) 0.047(2) Uani 1 1 d U . .
C8 C -0.0380(11) 0.1602(4) 0.1333(7) 0.047(2) Uani 1 1 d U . .
C9 C -0.0406(11) 0.1175(4) 0.1323(7) 0.055(2) Uani 1 1 d U . .
H9A H -0.0016 0.1022 0.1675 0.066 Uiso 1 1 calc R . .
C10 C -0.0998(12) 0.0962(5) 0.0802(7) 0.059(2) Uani 1 1 d U . .
H10A H -0.0999 0.0665 0.0801 0.071 Uiso 1 1 calc R . .
C11 C -0.1583(12) 0.1173(4) 0.0287(7) 0.058(2) Uani 1 1 d U . .
H11A H -0.1982 0.1020 -0.0063 0.070 Uiso 1 1 calc R . .
C12 C -0.1599(11) 0.1620(4) 0.0269(7) 0.056(2) Uani 1 1 d U . .
H12A H -0.1975 0.1766 -0.0094 0.067 Uiso 1 1 calc R . .
C13 C -0.0442(11) 0.1982(4) 0.2371(6) 0.042(2) Uani 1 1 d U . .
C14 C -0.0135(11) 0.2412(4) 0.2651(6) 0.042(2) Uani 1 1 d U . .
C15 C -0.0771(10) 0.2533(4) 0.3223(6) 0.045(2) Uani 1 1 d U . .
H15A H -0.0569 0.2793 0.3425 0.055 Uiso 1 1 calc R . .
C16 C -0.1641(11) 0.2291(4) 0.3482(6) 0.046(2) Uani 1 1 d U . .
H16A H -0.2079 0.2394 0.3827 0.055 Uiso 1 1 calc R . .
C17 C -0.1879(10) 0.1885(4) 0.3228(6) 0.048(2) Uani 1 1 d U . .
H17A H -0.2434 0.1712 0.3434 0.058 Uiso 1 1 calc R . .
C18 C -0.1317(10) 0.1724(4) 0.2673(6) 0.045(2) Uani 1 1 d U . .
H18A H -0.1516 0.1453 0.2508 0.054 Uiso 1 1 calc R . .
C19 C 0.0209(15) 0.3523(5) 0.0800(7) 0.068(3) Uani 1 1 d U . .
C20 C 0.1414(14) 0.3590(5) 0.0720(7) 0.070(3) Uani 1 1 d U . .
H20A H 0.1897 0.3357 0.0620 0.084 Uiso 1 1 calc R . .
C21 C 0.1985(15) 0.3987(5) 0.0778(7) 0.078(3) Uani 1 1 d U . .
H21A H 0.2834 0.4010 0.0737 0.094 Uiso 1 1 calc R . .
C22 C 0.1308(16) 0.4345(5) 0.0895(8) 0.088(2) Uani 1 1 d U . .
C23 C -0.0006(15) 0.4275(5) 0.0967(8) 0.085(3) Uani 1 1 d U . .
H23A H -0.0517 0.4510 0.1021 0.101 Uiso 1 1 calc R . .
C24 C -0.0516(14) 0.3872(5) 0.0956(7) 0.075(3) Uani 1 1 d U . .
H24A H -0.1336 0.3833 0.1052 0.090 Uiso 1 1 calc R . .
C25 C 0.1799(17) 0.4812(6) 0.0973(10) 0.101(3) Uani 1 1 d U . .
C26 C 0.2568(17) 0.4830(5) 0.1623(9) 0.131(5) Uani 1 1 d U . .
H26A H 0.2887 0.5113 0.1694 0.196 Uiso 1 1 calc R . .
H26B H 0.3245 0.4632 0.1616 0.196 Uiso 1 1 calc R . .
H26C H 0.2063 0.4755 0.1976 0.196 Uiso 1 1 calc R . .
C27 C 0.0980(16) 0.5154(5) 0.0994(9) 0.117(5) Uani 1 1 d U . .
H27A H 0.0483 0.5172 0.0579 0.176 Uiso 1 1 calc R . .
H27B H 0.1441 0.5413 0.1068 0.176 Uiso 1 1 calc R . .
H27C H 0.0450 0.5111 0.1348 0.176 Uiso 1 1 calc R . .
C28 C 0.2483(16) 0.4926(5) 0.0416(9) 0.117(5) Uani 1 1 d U . .
H28A H 0.1946 0.4909 0.0014 0.176 Uiso 1 1 calc R . .
H28B H 0.3168 0.4734 0.0389 0.176 Uiso 1 1 calc R . .
H28C H 0.2789 0.5212 0.0473 0.176 Uiso 1 1 calc R . .
C29 C 0.1426(11) 0.1623(4) 0.2115(7) 0.048(2) Uani 1 1 d U . .
C30 C 0.2222(11) 0.1456(4) 0.1699(7) 0.051(2) Uani 1 1 d U . .
H30A H 0.2055 0.1487 0.1242 0.062 Uiso 1 1 calc R . .
C31 C 0.3279(12) 0.1240(4) 0.1940(7) 0.055(2) Uani 1 1 d U . .
H31A H 0.3763 0.1111 0.1636 0.066 Uiso 1 1 calc R . .
C32 C 0.3660(13) 0.1204(4) 0.2611(8) 0.058(2) Uani 1 1 d U . .
C33 C 0.2793(12) 0.1402(4) 0.3049(7) 0.058(2) Uani 1 1 d U . .
H33A H 0.2960 0.1380 0.3507 0.070 Uiso 1 1 calc R . .
C34 C 0.1744(11) 0.1618(4) 0.2805(7) 0.054(2) Uani 1 1 d U . .
H34A H 0.1252 0.1759 0.3093 0.064 Uiso 1 1 calc R . .
C35 C 0.4756(14) 0.0941(5) 0.2904(8) 0.069(3) Uani 1 1 d U . .
C36 C 0.5853(12) 0.1011(5) 0.2502(8) 0.080(4) Uani 1 1 d U . .
H36A H 0.5611 0.0961 0.2041 0.119 Uiso 1 1 calc R . .
H36B H 0.6507 0.0818 0.2648 0.119 Uiso 1 1 calc R . .
H36C H 0.6141 0.1299 0.2560 0.119 Uiso 1 1 calc R . .
C37 C 0.4319(13) 0.0458(4) 0.2859(8) 0.089(4) Uani 1 1 d U . .
H37A H 0.4099 0.0385 0.2403 0.133 Uiso 1 1 calc R . .
H37B H 0.3611 0.0420 0.3112 0.133 Uiso 1 1 calc R . .
H37C H 0.4982 0.0277 0.3034 0.133 Uiso 1 1 calc R . .
C38 C 0.5146(13) 0.1013(5) 0.3628(8) 0.087(4) Uani 1 1 d U . .
H38A H 0.5835 0.0831 0.3761 0.130 Uiso 1 1 calc R . .
H38B H 0.4465 0.0949 0.3890 0.130 Uiso 1 1 calc R . .
H38C H 0.5388 0.1305 0.3695 0.130 Uiso 1 1 calc R . .
C39 C 0.1327(12) 0.2993(4) 0.2684(6) 0.048(2) Uani 1 1 d U . .
C40 C 0.1482(11) 0.3384(4) 0.2396(7) 0.054(2) Uani 1 1 d U . .
H40A H 0.1167 0.3445 0.1964 0.064 Uiso 1 1 calc R . .
C41 C 0.2141(11) 0.3686(4) 0.2791(7) 0.059(2) Uani 1 1 d U . .
H41A H 0.2190 0.3961 0.2626 0.071 Uiso 1 1 calc R . .
C42 C 0.2741(12) 0.3600(4) 0.3427(7) 0.059(2) Uani 1 1 d U . .
C43 C 0.2621(11) 0.3206(4) 0.3648(7) 0.055(2) Uani 1 1 d U . .
H43A H 0.3050 0.3130 0.4048 0.067 Uiso 1 1 calc R . .
C44 C 0.1896(11) 0.2906(4) 0.3318(6) 0.049(2) Uani 1 1 d U . .
H44A H 0.1780 0.2642 0.3513 0.059 Uiso 1 1 calc R . .
C45 C 0.3476(14) 0.3948(5) 0.3815(8) 0.073(3) Uani 1 1 d U . .
C46 C 0.4791(13) 0.3776(5) 0.4013(8) 0.095(4) Uani 1 1 d U . .
H46A H 0.5195 0.3709 0.3619 0.143 Uiso 1 1 calc R . .
H46B H 0.4734 0.3524 0.4278 0.143 Uiso 1 1 calc R . .
H46C H 0.5263 0.3989 0.4264 0.143 Uiso 1 1 calc R . .
C47 C 0.2813(14) 0.4069(5) 0.4411(8) 0.101(4) Uani 1 1 d U . .
H47A H 0.2014 0.4186 0.4270 0.152 Uiso 1 1 calc R . .
H47B H 0.3292 0.4278 0.4667 0.152 Uiso 1 1 calc R . .
H47C H 0.2707 0.3821 0.4680 0.152 Uiso 1 1 calc R . .
C48 C 0.3670(14) 0.4337(4) 0.3424(8) 0.095(4) Uani 1 1 d U . .
H48A H 0.2884 0.4469 0.3301 0.142 Uiso 1 1 calc R . .
H48B H 0.4067 0.4263 0.3031 0.142 Uiso 1 1 calc R . .
H48C H 0.4187 0.4532 0.3687 0.142 Uiso 1 1 calc R . .
Fe1A Fe 0.69412(15) 0.68411(5) 0.31417(9) 0.0417(5) Uani 1 1 d . . .
Cl1A Cl 0.8721(3) 0.70108(11) 0.25894(18) 0.0603(11) Uani 1 1 d . . .
N1A N 0.6133(10) 0.6343(3) 0.2612(5) 0.055(3) Uani 1 1 d . . .
N2A N 0.5382(9) 0.7128(4) 0.2700(5) 0.048(3) Uani 1 1 d . . .
N3A N 0.6654(8) 0.7592(4) 0.3714(5) 0.042(3) Uani 1 1 d . . .
N4A N 0.7010(9) 0.6772(3) 0.4150(5) 0.041(3) Uani 1 1 d . . .
C1A C 0.4942(12) 0.6444(4) 0.2286(7) 0.057(2) Uani 1 1 d U . .
C2A C 0.4591(11) 0.6863(5) 0.2295(6) 0.054(2) Uani 1 1 d U . .
C3A C 0.3477(11) 0.6960(4) 0.1972(6) 0.061(2) Uani 1 1 d U . .
H3AA H 0.3208 0.7242 0.1976 0.073 Uiso 1 1 calc R . .
C4A C 0.2704(13) 0.6656(5) 0.1630(7) 0.064(3) Uani 1 1 d U . .
H4AA H 0.1942 0.6741 0.1426 0.077 Uiso 1 1 calc R . .
C5A C 0.3017(13) 0.6281(5) 0.1595(7) 0.065(3) Uani 1 1 d U . .
H5AA H 0.2505 0.6084 0.1365 0.078 Uiso 1 1 calc R . .
C6A C 0.4158(12) 0.6157(4) 0.1911(7) 0.062(3) Uani 1 1 d U . .
H6AA H 0.4411 0.5876 0.1872 0.074 Uiso 1 1 calc R . .
C7A C 0.5338(10) 0.7568(5) 0.2659(6) 0.043(2) Uani 1 1 d U . .
C8A C 0.5949(11) 0.7809(4) 0.3173(7) 0.045(2) Uani 1 1 d U . .
C9A C 0.5915(11) 0.8255(4) 0.3163(7) 0.054(2) Uani 1 1 d U . .
H9AA H 0.6285 0.8404 0.3525 0.065 Uiso 1 1 calc R . .
C10A C 0.5353(12) 0.8484(4) 0.2636(7) 0.056(2) Uani 1 1 d U . .
H10B H 0.5341 0.8780 0.2629 0.067 Uiso 1 1 calc R . .
C11A C 0.4784(12) 0.8230(4) 0.2096(7) 0.055(2) Uani 1 1 d U . .
H11B H 0.4394 0.8364 0.1725 0.066 Uiso 1 1 calc R . .
C12A C 0.4815(11) 0.7802(4) 0.2126(7) 0.050(2) Uani 1 1 d U . .
H12C H 0.4458 0.7652 0.1762 0.060 Uiso 1 1 calc R . .
C13A C 0.5907(11) 0.7433(4) 0.4240(6) 0.044(2) Uani 1 1 d U . .
C14A C 0.6205(11) 0.7036(4) 0.4468(6) 0.046(2) Uani 1 1 d U . .
C15A C 0.5600(10) 0.6887(5) 0.5031(6) 0.050(2) Uani 1 1 d U . .
H15B H 0.5732 0.6614 0.5202 0.060 Uiso 1 1 calc R . .
C16A C 0.4791(11) 0.7178(4) 0.5309(7) 0.053(2) Uani 1 1 d U . .
H16B H 0.4435 0.7099 0.5695 0.063 Uiso 1 1 calc R . .
C17A C 0.4499(10) 0.7573(5) 0.5042(6) 0.052(2) Uani 1 1 d U . .
H17B H 0.3916 0.7751 0.5215 0.062 Uiso 1 1 calc R . .
C18A C 0.5086(10) 0.7679(4) 0.4534(6) 0.048(2) Uani 1 1 d U . .
H18B H 0.4930 0.7949 0.4356 0.058 Uiso 1 1 calc R . .
C19A C 0.6569(12) 0.5922(4) 0.2664(7) 0.054(2) Uani 1 1 d U . .
C20A C 0.7822(12) 0.5824(4) 0.2568(6) 0.054(2) Uani 1 1 d U . .
H20B H 0.8344 0.6043 0.2455 0.064 Uiso 1 1 calc R . .
C21A C 0.8293(13) 0.5426(4) 0.2634(7) 0.060(2) Uani 1 1 d U . .
H21B H 0.9118 0.5386 0.2548 0.072 Uiso 1 1 calc R . .
C22A C 0.7647(14) 0.5081(5) 0.2816(8) 0.072(2) Uani 1 1 d U . .
C23A C 0.6392(13) 0.5160(4) 0.2939(7) 0.065(2) Uani 1 1 d U . .
H23B H 0.5903 0.4942 0.3091 0.078 Uiso 1 1 calc R . .
C24A C 0.5912(13) 0.5557(4) 0.2831(7) 0.059(2) Uani 1 1 d U . .
H24C H 0.5066 0.5589 0.2873 0.071 Uiso 1 1 calc R . .
C25A C 0.8244(17) 0.4632(5) 0.2987(9) 0.094(3) Uani 1 1 d DU . .
C26A C 0.7674(17) 0.4341(6) 0.3384(10) 0.135(5) Uani 1 1 d U . .
H26D H 0.7815 0.4423 0.3842 0.203 Uiso 1 1 calc R . .
H26E H 0.8015 0.4062 0.3324 0.203 Uiso 1 1 calc R . .
H26F H 0.6797 0.4336 0.3260 0.203 Uiso 1 1 calc R . .
C27A C 0.9403(16) 0.4600(5) 0.2877(10) 0.131(5) Uani 1 1 d U . .
H27D H 0.9903 0.4733 0.3233 0.197 Uiso 1 1 calc R . .
H27E H 0.9541 0.4739 0.2466 0.197 Uiso 1 1 calc R . .
H27F H 0.9624 0.4305 0.2851 0.197 Uiso 1 1 calc R . .
C28A C 0.776(4) 0.4320(9) 0.2251(13) 0.33(2) Uani 1 1 d D . .
H28D H 0.8083 0.4035 0.2303 0.497 Uiso 1 1 calc R . .
H28E H 0.8075 0.4449 0.1867 0.497 Uiso 1 1 calc R . .
H28F H 0.6871 0.4310 0.2195 0.497 Uiso 1 1 calc R . .
C29A C 0.7818(11) 0.7790(4) 0.3988(7) 0.043(2) Uani 1 1 d U . .
C30A C 0.8593(11) 0.7964(4) 0.3556(7) 0.047(2) Uani 1 1 d U . .
H30B H 0.8431 0.7929 0.3100 0.057 Uiso 1 1 calc R . .
C31A C 0.9637(12) 0.8196(4) 0.3811(7) 0.049(2) Uani 1 1 d U . .
H31B H 1.0140 0.8325 0.3516 0.059 Uiso 1 1 calc R . .
C32A C 0.9943(12) 0.8240(4) 0.4487(7) 0.051(2) Uani 1 1 d U . .
C33A C 0.9249(11) 0.8021(4) 0.4888(7) 0.047(2) Uani 1 1 d U . .
H33B H 0.9491 0.8004 0.5340 0.057 Uiso 1 1 calc R . .
C34A C 0.8168(10) 0.7817(4) 0.4635(6) 0.045(2) Uani 1 1 d U . .
H34B H 0.7662 0.7694 0.4934 0.053 Uiso 1 1 calc R . .
C35A C 1.1115(12) 0.8504(4) 0.4710(7) 0.059(2) Uani 1 1 d U . .
C36A C 1.2232(12) 0.8414(5) 0.4310(7) 0.074(4) Uani 1 1 d U . .
H36D H 1.2499 0.8124 0.4382 0.111 Uiso 1 1 calc R . .
H36E H 1.2899 0.8604 0.4450 0.111 Uiso 1 1 calc R . .
H36F H 1.2001 0.8457 0.3846 0.111 Uiso 1 1 calc R . .
C37A C 1.0747(13) 0.8978(4) 0.4628(8) 0.082(4) Uani 1 1 d U . .
H37D H 1.1449 0.9155 0.4762 0.123 Uiso 1 1 calc R . .
H37E H 1.0080 0.9041 0.4900 0.123 Uiso 1 1 calc R . .
H37F H 1.0484 0.9034 0.4171 0.123 Uiso 1 1 calc R . .
C38A C 1.1503(13) 0.8372(5) 0.5456(7) 0.076(4) Uani 1 1 d U . .
H38D H 1.1731 0.8076 0.5472 0.114 Uiso 1 1 calc R . .
H38E H 1.0817 0.8418 0.5722 0.114 Uiso 1 1 calc R . .
H38F H 1.2196 0.8542 0.5625 0.114 Uiso 1 1 calc R . .
C39A C 0.7717(12) 0.6472(4) 0.4541(7) 0.055(2) Uani 1 1 d U . .
C40A C 0.8010(12) 0.6070(4) 0.4297(7) 0.061(2) Uani 1 1 d U . .
H40C H 0.7654 0.6000 0.3877 0.073 Uiso 1 1 calc R . .
C41A C 0.8773(12) 0.5764(4) 0.4611(8) 0.066(2) Uani 1 1 d U . .
H41B H 0.8928 0.5511 0.4393 0.079 Uiso 1 1 calc R . .
C42A C 0.9295(14) 0.5833(5) 0.5238(8) 0.074(2) Uani 1 1 d U . .
C43A C 0.9027(12) 0.6255(4) 0.5519(8) 0.066(2) Uani 1 1 d U . .
H43B H 0.9354 0.6323 0.5946 0.079 Uiso 1 1 calc R . .
C44A C 0.8309(12) 0.6550(4) 0.5166(7) 0.058(2) Uani 1 1 d U . .
H44B H 0.8212 0.6817 0.5356 0.069 Uiso 1 1 calc R . .
C45A C 1.0077(17) 0.5535(6) 0.5660(10) 0.097(3) Uani 1 1 d U . .
C46A C 1.0946(17) 0.5299(6) 0.5267(10) 0.137(5) Uani 1 1 d U . .
H46D H 1.1421 0.5103 0.5551 0.205 Uiso 1 1 calc R . .
H46E H 1.1497 0.5497 0.5077 0.205 Uiso 1 1 calc R . .
H46F H 1.0487 0.5144 0.4919 0.205 Uiso 1 1 calc R . .
C47A C 0.9463(16) 0.5232(6) 0.5930(10) 0.137(5) Uani 1 1 d U . .
H47D H 0.8932 0.5353 0.6240 0.206 Uiso 1 1 calc R . .
H47E H 1.0036 0.5038 0.6158 0.206 Uiso 1 1 calc R . .
H47F H 0.8969 0.5081 0.5590 0.206 Uiso 1 1 calc R . .
C48A C 1.1113(17) 0.5688(6) 0.6099(9) 0.134(5) Uani 1 1 d U . .
H48D H 1.0815 0.5887 0.6411 0.200 Uiso 1 1 calc R . .
H48E H 1.1705 0.5827 0.5841 0.200 Uiso 1 1 calc R . .
H48F H 1.1502 0.5452 0.6335 0.200 Uiso 1 1 calc R . .
N7 N 0.2028(10) 0.6639(4) 0.3798(6) 0.058(3) Uani 1 1 d . . .
C65 C 0.2809(14) 0.6352(5) 0.4272(8) 0.082(4) Uani 1 1 d U . .
H65A H 0.3087 0.6515 0.4664 0.099 Uiso 1 1 calc R . .
H65B H 0.2295 0.6121 0.4412 0.099 Uiso 1 1 calc R . .
C66 C 0.3906(14) 0.6171(5) 0.3978(8) 0.088(5) Uani 1 1 d U . .
H66A H 0.4368 0.5998 0.4303 0.131 Uiso 1 1 calc R . .
H66B H 0.4423 0.6398 0.3841 0.131 Uiso 1 1 calc R . .
H66C H 0.3637 0.5999 0.3600 0.131 Uiso 1 1 calc R . .
C67 C 0.1670(13) 0.6429(5) 0.3136(8) 0.081(4) Uani 1 1 d U . .
H67A H 0.2411 0.6396 0.2900 0.097 Uiso 1 1 calc R . .
H67B H 0.1111 0.6617 0.2876 0.097 Uiso 1 1 calc R . .
C68 C 0.1052(14) 0.5997(5) 0.3180(8) 0.090(5) Uani 1 1 d U . .
H68A H 0.0827 0.5892 0.2740 0.136 Uiso 1 1 calc R . .
H68B H 0.0320 0.6024 0.3417 0.136 Uiso 1 1 calc R . .
H68C H 0.1618 0.5801 0.3410 0.136 Uiso 1 1 calc R . .
C69 C 0.0816(12) 0.6753(5) 0.4116(7) 0.068(4) Uani 1 1 d U . .
H69A H 0.0328 0.6946 0.3825 0.082 Uiso 1 1 calc R . .
H69B H 0.0331 0.6496 0.4164 0.082 Uiso 1 1 calc R . .
C70 C 0.1086(13) 0.6960(5) 0.4792(7) 0.081(4) Uani 1 1 d U . .
H70A H 0.0319 0.7036 0.4972 0.121 Uiso 1 1 calc R . .
H70B H 0.1576 0.7213 0.4746 0.121 Uiso 1 1 calc R . .
H70C H 0.1535 0.6764 0.5087 0.121 Uiso 1 1 calc R . .
C71 C 0.2807(12) 0.7019(4) 0.3687(7) 0.058(4) Uani 1 1 d U . .
H71A H 0.3130 0.7133 0.4113 0.069 Uiso 1 1 calc R . .
H71B H 0.3508 0.6934 0.3445 0.069 Uiso 1 1 calc R . .
C72 C 0.2117(13) 0.7350(5) 0.3317(8) 0.074(4) Uani 1 1 d U . .
H72A H 0.2651 0.7590 0.3259 0.110 Uiso 1 1 calc R . .
H72B H 0.1430 0.7439 0.3558 0.110 Uiso 1 1 calc R . .
H72C H 0.1813 0.7242 0.2891 0.110 Uiso 1 1 calc R . .
N5 N 0.2958(11) 0.1241(4) 0.9498(6) 0.072(4) Uani 1 1 d . . .
C49 C 0.3706(14) 0.1263(6) 1.0159(8) 0.098(5) Uani 1 1 d U . .
H49A H 0.3335 0.1074 1.0468 0.118 Uiso 1 1 calc R . .
H49B H 0.3661 0.1551 1.0331 0.118 Uiso 1 1 calc R . .
C50 C 0.5108(14) 0.1138(6) 1.0126(8) 0.105(5) Uani 1 1 d U . .
H50A H 0.5533 0.1165 1.0560 0.157 Uiso 1 1 calc R . .
H50B H 0.5485 0.1324 0.9822 0.157 Uiso 1 1 calc R . .
H50C H 0.5163 0.0848 0.9977 0.157 Uiso 1 1 calc R . .
C51 C 0.3483(16) 0.1504(5) 0.8935(9) 0.091(5) Uani 1 1 d U . .
H51A H 0.4266 0.1382 0.8825 0.110 Uiso 1 1 calc R . .
H51B H 0.2909 0.1493 0.8541 0.110 Uiso 1 1 calc R . .
C52 C 0.3675(16) 0.1947(5) 0.9142(8) 0.110(5) Uani 1 1 d U . .
H52A H 0.4009 0.2105 0.8790 0.165 Uiso 1 1 calc R . .
H52B H 0.4246 0.1958 0.9531 0.165 Uiso 1 1 calc R . .
H52C H 0.2897 0.2070 0.9240 0.165 Uiso 1 1 calc R . .
C53 C 0.1587(14) 0.1376(5) 0.9636(8) 0.082(4) Uani 1 1 d U . .
H53A H 0.1298 0.1193 0.9979 0.098 Uiso 1 1 calc R . .
H53B H 0.1597 0.1666 0.9801 0.098 Uiso 1 1 calc R . .
C54 C 0.0645(14) 0.1346(5) 0.8999(8) 0.092(5) Uani 1 1 d U . .
H54A H -0.0165 0.1431 0.9110 0.137 Uiso 1 1 calc R . .
H54B H 0.0613 0.1057 0.8839 0.137 Uiso 1 1 calc R . .
H54C H 0.0916 0.1530 0.8659 0.137 Uiso 1 1 calc R . .
C55 C 0.311(2) 0.0766(6) 0.9246(9) 0.145(7) Uani 1 1 d U . .
H55A H 0.2656 0.0740 0.8813 0.175 Uiso 1 1 calc R . .
H55B H 0.3978 0.0718 0.9185 0.175 Uiso 1 1 calc R . .
C56 C 0.266(2) 0.0402(5) 0.9701(9) 0.155(7) Uani 1 1 d U . .
H56A H 0.2771 0.0131 0.9494 0.232 Uiso 1 1 calc R . .
H56B H 0.1794 0.0442 0.9765 0.232 Uiso 1 1 calc R . .
H56C H 0.3132 0.0410 1.0124 0.232 Uiso 1 1 calc R . .
N6 N 0.5680(9) 0.2808(3) 0.1998(5) 0.045(3) Uani 1 1 d . . .
C57 C 0.6543(12) 0.3082(4) 0.2419(7) 0.061(4) Uani 1 1 d U . .
H57A H 0.6081 0.3327 0.2559 0.074 Uiso 1 1 calc R . .
H57B H 0.6816 0.2923 0.2816 0.074 Uiso 1 1 calc R . .
C58 C 0.7650(12) 0.3239(4) 0.2116(7) 0.066(4) Uani 1 1 d U . .
H58A H 0.8145 0.3407 0.2434 0.100 Uiso 1 1 calc R . .
H58B H 0.7399 0.3412 0.1736 0.100 Uiso 1 1 calc R . .
H58C H 0.8128 0.3001 0.1979 0.100 Uiso 1 1 calc R . .
C59 C 0.6349(12) 0.2403(4) 0.1856(6) 0.057(4) Uani 1 1 d U . .
H59A H 0.7197 0.2377 0.1969 0.069 Uiso 1 1 calc R . .
C60 C 0.5560(12) 0.2007(5) 0.1499(7) 0.077(4) Uani 1 1 d U . .
H60A H 0.6107 0.1771 0.1443 0.116 Uiso 1 1 calc R . .
H60B H 0.5196 0.2097 0.1073 0.116 Uiso 1 1 calc R . .
H60C H 0.4916 0.1921 0.1773 0.116 Uiso 1 1 calc R . .
C61 C 0.4544(12) 0.2702(5) 0.2389(8) 0.072(4) Uani 1 1 d U . .
H61A H 0.4175 0.2969 0.2514 0.086 Uiso 1 1 calc R . .
H61B H 0.3937 0.2558 0.2088 0.086 Uiso 1 1 calc R . .
C62 C 0.4743(13) 0.2433(5) 0.3007(8) 0.079(4) Uani 1 1 d U . .
H62A H 0.3962 0.2386 0.3191 0.118 Uiso 1 1 calc R . .
H62B H 0.5297 0.2578 0.3327 0.118 Uiso 1 1 calc R . .
H62C H 0.5098 0.2164 0.2896 0.118 Uiso 1 1 calc R . .
C63 C 0.5293(13) 0.3010(4) 0.1352(7) 0.061(4) Uani 1 1 d U . .
H63A H 0.4700 0.2825 0.1107 0.074 Uiso 1 1 calc R . .
H63B H 0.6012 0.3036 0.1096 0.074 Uiso 1 1 calc R . .
C64 C 0.4696(13) 0.3459(4) 0.1419(8) 0.079(4) Uani 1 1 d U . .
H64A H 0.4472 0.3573 0.0985 0.119 Uiso 1 1 calc R . .
H64B H 0.5281 0.3646 0.1654 0.119 Uiso 1 1 calc R . .
H64C H 0.3967 0.3435 0.1659 0.119 Uiso 1 1 calc R . .
N8 N 0.9186(11) 0.8182(4) 0.1340(6) 0.061(3) Uani 1 1 d . . .
C73 C 1.0032(13) 0.8106(5) 0.1973(7) 0.076(4) Uani 1 1 d U . .
H73A H 0.9770 0.8294 0.2317 0.091 Uiso 1 1 calc R . .
H73B H 0.9909 0.7815 0.2119 0.091 Uiso 1 1 calc R . .
C74 C 1.1386(13) 0.8172(5) 0.1917(8) 0.093(4) Uani 1 1 d U . .
H74A H 1.1830 0.8117 0.2339 0.140 Uiso 1 1 calc R . .
H74B H 1.1529 0.8461 0.1786 0.140 Uiso 1 1 calc R . .
H74C H 1.1670 0.7980 0.1590 0.140 Uiso 1 1 calc R . .
C75 C 0.9168(15) 0.8655(5) 0.1119(10) 0.102(5) Uani 1 1 d U . .
H75A H 1.0010 0.8748 0.1067 0.122 Uiso 1 1 calc R . .
H75B H 0.8697 0.8680 0.0692 0.122 Uiso 1 1 calc R . .
C76 C 0.8615(15) 0.8930(5) 0.1602(10) 0.116(5) Uani 1 1 d U . .
H76A H 0.8614 0.9220 0.1448 0.174 Uiso 1 1 calc R . .
H76B H 0.9091 0.8911 0.2023 0.174 Uiso 1 1 calc R . .
H76C H 0.7777 0.8841 0.1651 0.174 Uiso 1 1 calc R . .
C77 C 0.7927(12) 0.8014(5) 0.1474(8) 0.079(4) Uani 1 1 d U . .
H77A H 0.7998 0.7713 0.1583 0.095 Uiso 1 1 calc R . .
H77B H 0.7642 0.8161 0.1857 0.095 Uiso 1 1 calc R . .
C78 C 0.6989(12) 0.8068(5) 0.0903(8) 0.088(5) Uani 1 1 d U . .
H78A H 0.6211 0.7951 0.1013 0.133 Uiso 1 1 calc R . .
H78B H 0.7263 0.7923 0.0522 0.133 Uiso 1 1 calc R . .
H78C H 0.6886 0.8366 0.0805 0.133 Uiso 1 1 calc R . .
C79 C 0.9750(14) 0.7915(5) 0.0799(8) 0.082(4) Uani 1 1 d U . .
H79A H 0.9229 0.7952 0.0389 0.098 Uiso 1 1 calc R . .
H79B H 1.0556 0.8036 0.0727 0.098 Uiso 1 1 calc R . .
C80 C 0.9914(14) 0.7468(5) 0.0906(8) 0.085(4) Uani 1 1 d U . .
H80A H 1.0246 0.7342 0.0525 0.127 Uiso 1 1 calc R . .
H80B H 0.9127 0.7340 0.0974 0.127 Uiso 1 1 calc R . .
H80C H 1.0478 0.7422 0.1291 0.127 Uiso 1 1 calc R . .
O1S O 0.5536(12) 0.9756(4) 0.4286(7) 0.138(5) Uiso 1 1 d D . .
C1S C 0.7005(19) 0.9455(7) 0.3493(11) 0.174(8) Uiso 1 1 d DU . .
H1SA H 0.7091 0.9218 0.3199 0.261 Uiso 1 1 calc R . .
H1SB H 0.7675 0.9453 0.3834 0.261 Uiso 1 1 calc R . .
H1SC H 0.7023 0.9716 0.3245 0.261 Uiso 1 1 calc R . .
C2S C 0.577(2) 0.9420(7) 0.3809(11) 0.179(8) Uiso 1 1 d DU . .
H2SA H 0.5101 0.9424 0.3458 0.215 Uiso 1 1 calc R . .
H2SB H 0.5740 0.9147 0.4032 0.215 Uiso 1 1 calc R . .
C3S C 0.4334(17) 0.9796(6) 0.4504(11) 0.149(7) Uiso 1 1 d DU . .
H3SA H 0.3737 0.9848 0.4128 0.179 Uiso 1 1 calc R . .
H3SB H 0.4101 0.9536 0.4723 0.179 Uiso 1 1 calc R . .
C4S C 0.4342(19) 1.0139(6) 0.4948(11) 0.170(8) Uiso 1 1 d DU . .
H4SA H 0.3519 1.0183 0.5083 0.254 Uiso 1 1 calc R . .
H4SB H 0.4616 1.0391 0.4735 0.254 Uiso 1 1 calc R . .
H4SC H 0.4896 1.0077 0.5331 0.254 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N2 116.9(4) . . ?
N4 Fe1 N1 114.1(4) . . ?
N2 Fe1 N1 81.3(4) . . ?
N4 Fe1 Cl1 120.1(3) . . ?
N2 Fe1 Cl1 111.3(3) . . ?
N1 Fe1 Cl1 106.1(3) . . ?
N4 Fe1 N3 72.2(3) . . ?
N2 Fe1 N3 69.0(4) . . ?
N1 Fe1 N3 148.2(3) . . ?
Cl1 Fe1 N3 95.5(2) . . ?
C1 N1 C19 121.2(11) . . ?
C1 N1 Fe1 113.4(8) . . ?
C19 N1 Fe1 124.7(9) . . ?
C7 N2 C2 125.9(11) . . ?
C7 N2 Fe1 119.9(8) . . ?
C2 N2 Fe1 111.5(8) . . ?
C29 N3 C8 115.2(11) . . ?
C29 N3 C13 113.7(9) . . ?
C8 N3 C13 114.4(9) . . ?
C29 N3 Fe1 115.4(8) . . ?
C8 N3 Fe1 101.4(7) . . ?
C13 N3 Fe1 94.4(7) . . ?
C39 N4 C14 115.9(10) . . ?
C39 N4 Fe1 127.8(8) . . ?
C14 N4 Fe1 115.5(8) . . ?
N1 C1 C6 127.1(13) . . ?
N1 C1 C2 117.8(11) . . ?
C6 C1 C2 114.9(12) . . ?
N2 C2 C3 122.9(13) . . ?
N2 C2 C1 115.5(11) . . ?
C3 C2 C1 121.3(12) . . ?
C4 C3 C2 120.3(14) . . ?
C3 C4 C5 119.6(14) . . ?
C4 C5 C6 123.3(13) . . ?
C5 C6 C1 120.4(13) . . ?
N2 C7 C8 119.9(12) . . ?
N2 C7 C12 122.7(13) . . ?
C8 C7 C12 117.2(13) . . ?
C9 C8 C7 121.9(13) . . ?
C9 C8 N3 120.6(13) . . ?
C7 C8 N3 117.5(12) . . ?
C8 C9 C10 120.7(14) . . ?
C11 C10 C9 121.2(14) . . ?
C10 C11 C12 121.1(14) . . ?
C11 C12 C7 117.7(13) . . ?
C18 C13 N3 122.7(11) . . ?
C18 C13 C14 119.3(12) . . ?
N3 C13 C14 117.4(11) . . ?
N4 C14 C15 126.8(11) . . ?
N4 C14 C13 117.2(11) . . ?
C15 C14 C13 115.9(12) . . ?
C16 C15 C14 123.7(13) . . ?
C15 C16 C17 119.3(13) . . ?
C16 C17 C18 122.9(12) . . ?
C17 C18 C13 118.7(12) . . ?
C20 C19 N1 118.7(15) . . ?
C20 C19 C24 118.1(15) . . ?
N1 C19 C24 123.0(14) . . ?
C19 C20 C21 124.0(16) . . ?
C22 C21 C20 120.5(16) . . ?
C21 C22 C23 115.7(15) . . ?
C21 C22 C25 127.1(16) . . ?
C23 C22 C25 117.2(15) . . ?
C24 C23 C22 121.8(16) . . ?
C23 C24 C19 119.5(15) . . ?
C27 C25 C28 101.4(15) . . ?
C27 C25 C26 104.7(17) . . ?
C28 C25 C26 113.1(16) . . ?
C27 C25 C22 120.9(16) . . ?
C28 C25 C22 110.3(16) . . ?
C26 C25 C22 106.5(14) . . ?
C30 C29 C34 119.5(12) . . ?
C30 C29 N3 120.8(12) . . ?
C34 C29 N3 119.6(12) . . ?
C29 C30 C31 121.2(13) . . ?
C30 C31 C32 123.8(13) . . ?
C31 C32 C33 113.4(13) . . ?
C31 C32 C35 125.7(14) . . ?
C33 C32 C35 120.5(13) . . ?
C34 C33 C32 122.5(13) . . ?
C33 C34 C29 119.2(13) . . ?
C36 C35 C38 109.2(13) . . ?
C36 C35 C32 109.4(13) . . ?
C38 C35 C32 116.4(13) . . ?
C36 C35 C37 110.6(13) . . ?
C38 C35 C37 105.0(13) . . ?
C32 C35 C37 106.1(12) . . ?
C40 C39 C44 120.1(12) . . ?
C40 C39 N4 118.7(12) . . ?
C44 C39 N4 121.0(12) . . ?
C39 C40 C41 115.9(13) . . ?
C40 C41 C42 124.5(13) . . ?
C43 C42 C41 115.6(13) . . ?
C43 C42 C45 123.7(14) . . ?
C41 C42 C45 120.7(13) . . ?
C42 C43 C44 123.1(14) . . ?
C43 C44 C39 120.4(13) . . ?
C48 C45 C47 108.5(14) . . ?
C48 C45 C42 114.0(13) . . ?
C47 C45 C42 109.4(12) . . ?
C48 C45 C46 105.0(13) . . ?
C47 C45 C46 111.7(13) . . ?
C42 C45 C46 108.3(12) . . ?
N4A Fe1A N1A 114.8(4) . . ?
N4A Fe1A N2A 116.4(4) . . ?
N1A Fe1A N2A 78.8(4) . . ?
N4A Fe1A Cl1A 121.9(3) . . ?
N1A Fe1A Cl1A 104.8(3) . . ?
N2A Fe1A Cl1A 111.6(3) . . ?
N4A Fe1A N3A 69.9(3) . . ?
N1A Fe1A N3A 147.6(4) . . ?
N2A Fe1A N3A 71.3(4) . . ?
Cl1A Fe1A N3A 97.7(2) . . ?
C19A N1A C1A 121.6(11) . . ?
C19A N1A Fe1A 123.5(9) . . ?
C1A N1A Fe1A 113.7(8) . . ?
C7A N2A C2A 122.5(11) . . ?
C7A N2A Fe1A 119.1(8) . . ?
C2A N2A Fe1A 115.8(9) . . ?
C8A N3A C29A 118.0(10) . . ?
C8A N3A C13A 114.7(9) . . ?
C29A N3A C13A 111.9(9) . . ?
C8A N3A Fe1A 99.2(7) . . ?
C29A N3A Fe1A 114.3(7) . . ?
C13A N3A Fe1A 95.8(7) . . ?
C14A N4A C39A 118.0(11) . . ?
C14A N4A Fe1A 114.9(8) . . ?
C39A N4A Fe1A 127.1(9) . . ?
C2A C1A C6A 117.5(13) . . ?
C2A C1A N1A 116.4(12) . . ?
C6A C1A N1A 125.8(13) . . ?
C3A C2A C1A 116.4(13) . . ?
C3A C2A N2A 128.5(14) . . ?
C1A C2A N2A 114.7(12) . . ?
C2A C3A C4A 123.4(13) . . ?
C5A C4A C3A 121.4(14) . . ?
C4A C5A C6A 118.5(15) . . ?
C5A C6A C1A 122.5(14) . . ?
C12A C7A N2A 125.8(12) . . ?
C12A C7A C8A 115.4(13) . . ?
N2A C7A C8A 118.7(12) . . ?
C9A C8A C7A 121.0(13) . . ?
C9A C8A N3A 119.3(12) . . ?
C7A C8A N3A 119.6(12) . . ?
C10A C9A C8A 122.6(14) . . ?
C9A C10A C11A 115.4(13) . . ?
C12A C11A C10A 120.5(13) . . ?
C11A C12A C7A 124.9(14) . . ?
C18A C13A C14A 121.5(13) . . ?
C18A C13A N3A 122.7(12) . . ?
C14A C13A N3A 115.4(12) . . ?
C13A C14A N4A 122.0(12) . . ?
C13A C14A C15A 117.3(13) . . ?
N4A C14A C15A 120.7(13) . . ?
C16A C15A C14A 116.1(14) . . ?
C17A C16A C15A 123.8(14) . . ?
C18A C17A C16A 115.6(14) . . ?
C17A C18A C13A 125.7(15) . . ?
N1A C19A C24A 127.9(12) . . ?
N1A C19A C20A 120.9(12) . . ?
C24A C19A C20A 111.2(13) . . ?
C21A C20A C19A 123.0(13) . . ?
C20A C21A C22A 124.5(14) . . ?
C21A C22A C23A 115.4(14) . . ?
C21A C22A C25A 124.2(14) . . ?
C23A C22A C25A 119.8(13) . . ?
C24A C23A C22A 119.3(13) . . ?
C23A C24A C19A 126.3(13) . . ?
C27A C25A C26A 121.8(18) . . ?
C27A C25A C22A 114.6(16) . . ?
C26A C25A C22A 121.4(15) . . ?
C27A C25A C28A 92.1(18) . . ?
C26A C25A C28A 90.3(17) . . ?
C22A C25A C28A 102.5(15) . . ?
C34A C29A C30A 117.2(12) . . ?
C34A C29A N3A 124.3(12) . . ?
C30A C29A N3A 118.5(11) . . ?
C29A C30A C31A 119.1(12) . . ?
C32A C31A C30A 122.3(13) . . ?
C33A C32A C31A 116.3(13) . . ?
C33A C32A C35A 125.7(13) . . ?
C31A C32A C35A 117.8(13) . . ?
C32A C33A C34A 120.6(13) . . ?
C29A C34A C33A 123.6(13) . . ?
C36A C35A C37A 109.1(12) . . ?
C36A C35A C32A 114.1(12) . . ?
C37A C35A C32A 106.6(11) . . ?
C36A C35A C38A 107.0(11) . . ?
C37A C35A C38A 113.6(12) . . ?
C32A C35A C38A 106.6(11) . . ?
C44A C39A C40A 112.2(13) . . ?
C44A C39A N4A 125.4(13) . . ?
C40A C39A N4A 122.1(13) . . ?
C41A C40A C39A 127.3(14) . . ?
C42A C41A C40A 120.2(15) . . ?
C41A C42A C43A 114.8(14) . . ?
C41A C42A C45A 127.5(16) . . ?
C43A C42A C45A 117.7(15) . . ?
C44A C43A C42A 121.7(14) . . ?
C43A C44A C39A 123.7(14) . . ?
C47A C45A C48A 112.3(18) . . ?
C47A C45A C46A 103.0(17) . . ?
C48A C45A C46A 90.0(15) . . ?
C47A C45A C42A 114.5(16) . . ?
C48A C45A C42A 121.2(16) . . ?
C46A C45A C42A 111.4(16) . . ?
C71 N7 C67 108.9(11) . . ?
C71 N7 C65 106.0(10) . . ?
C67 N7 C65 113.0(12) . . ?
C71 N7 C69 112.6(10) . . ?
C67 N7 C69 107.6(10) . . ?
C65 N7 C69 108.8(11) . . ?
C66 C65 N7 113.4(14) . . ?
N7 C67 C68 114.9(13) . . ?
C70 C69 N7 111.3(11) . . ?
C72 C71 N7 112.2(11) . . ?
C49 N5 C51 115.0(13) . . ?
C49 N5 C53 106.0(12) . . ?
C51 N5 C53 112.8(12) . . ?
C49 N5 C55 105.5(13) . . ?
C51 N5 C55 102.2(12) . . ?
C53 N5 C55 115.3(13) . . ?
N5 C49 C50 113.8(13) . . ?
C52 C51 N5 110.5(14) . . ?
C54 C53 N5 113.1(13) . . ?
C56 C55 N5 116.8(17) . . ?
C63 N6 C57 112.2(11) . . ?
C63 N6 C59 107.5(10) . . ?
C57 N6 C59 108.0(10) . . ?
C63 N6 C61 111.2(10) . . ?
C57 N6 C61 108.6(10) . . ?
C59 N6 C61 109.1(10) . . ?
C58 C57 N6 116.7(12) . . ?
N6 C59 C60 118.9(10) . . ?
C62 C61 N6 118.4(11) . . ?
N6 C63 C64 113.5(12) . . ?
C77 N8 C73 106.5(11) . . ?
C77 N8 C79 110.6(11) . . ?
C73 N8 C79 105.2(11) . . ?
C77 N8 C75 113.4(11) . . ?
C73 N8 C75 112.6(12) . . ?
C79 N8 C75 108.3(12) . . ?
C74 C73 N8 116.1(13) . . ?
C76 C75 N8 111.8(15) . . ?
C78 C77 N8 113.1(13) . . ?
C80 C79 N8 118.5(14) . . ?
C3S O1S C2S 118.8(15) . . ?
O1S C2S C1S 115.2(18) . . ?
C4S C3S O1S 108.1(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.019(10) . ?
Fe1 N2 2.090(10) . ?
Fe1 N1 2.106(9) . ?
Fe1 Cl1 2.357(4) . ?
Fe1 N3 2.679(10) . ?
N1 C1 1.316(14) . ?
N1 C19 1.384(16) . ?
N2 C7 1.368(15) . ?
N2 C2 1.417(14) . ?
N3 C29 1.427(14) . ?
N3 C8 1.431(15) . ?
N3 C13 1.444(14) . ?
N4 C39 1.416(14) . ?
N4 C14 1.427(14) . ?
C1 C6 1.450(16) . ?
C1 C2 1.504(18) . ?
C2 C3 1.480(16) . ?
C3 C4 1.374(17) . ?
C4 C5 1.412(18) . ?
C5 C6 1.448(18) . ?
C7 C8 1.398(17) . ?
C7 C12 1.449(16) . ?
C8 C9 1.340(16) . ?
C9 C10 1.362(16) . ?
C10 C11 1.348(17) . ?
C11 C12 1.401(17) . ?
C13 C18 1.419(15) . ?
C13 C14 1.490(16) . ?
C14 C15 1.441(16) . ?
C15 C16 1.345(15) . ?
C16 C17 1.388(16) . ?
C17 C18 1.410(15) . ?
C19 C20 1.342(18) . ?
C19 C24 1.396(19) . ?
C20 C21 1.390(18) . ?
C21 C22 1.371(19) . ?
C22 C23 1.45(2) . ?
C22 C25 1.56(2) . ?
C23 C24 1.379(18) . ?
C25 C27 1.39(2) . ?
C25 C28 1.44(2) . ?
C25 C26 1.50(2) . ?
C29 C30 1.355(16) . ?
C29 C34 1.409(17) . ?
C30 C31 1.384(16) . ?
C31 C32 1.389(18) . ?
C32 C33 1.474(18) . ?
C32 C35 1.524(18) . ?
C33 C34 1.378(15) . ?
C35 C36 1.505(19) . ?
C35 C38 1.506(19) . ?
C35 C37 1.587(19) . ?
C39 C40 1.373(16) . ?
C39 C44 1.402(17) . ?
C40 C41 1.396(16) . ?
C41 C42 1.417(18) . ?
C42 C43 1.325(17) . ?
C42 C45 1.529(18) . ?
C43 C44 1.363(15) . ?
C45 C48 1.477(18) . ?
C45 C47 1.498(19) . ?
C45 C46 1.542(19) . ?
Fe1A N4A 2.043(10) . ?
Fe1A N1A 2.048(10) . ?
Fe1A N2A 2.050(9) . ?
Fe1A Cl1A 2.359(4) . ?
Fe1A N3A 2.653(11) . ?
N1A C19A 1.404(15) . ?
N1A C1A 1.433(15) . ?
N2A C7A 1.385(15) . ?
N2A C2A 1.406(15) . ?
N3A C8A 1.449(14) . ?
N3A C29A 1.471(14) . ?
N3A C13A 1.471(15) . ?
N4A C14A 1.394(15) . ?
N4A C39A 1.412(15) . ?
C1A C2A 1.369(17) . ?
C1A C6A 1.414(16) . ?
C2A C3A 1.358(15) . ?
C3A C4A 1.412(16) . ?
C4A C5A 1.225(17) . ?
C5A C6A 1.397(17) . ?
C7A C12A 1.385(16) . ?
C7A C8A 1.405(17) . ?
C8A C9A 1.401(16) . ?
C9A C10A 1.383(16) . ?
C10A C11A 1.448(17) . ?
C11A C12A 1.343(16) . ?
C13A C18A 1.349(16) . ?
C13A C14A 1.356(17) . ?
C14A C15A 1.433(16) . ?
C15A C16A 1.410(16) . ?
C16A C17A 1.378(17) . ?
C17A C18A 1.290(15) . ?
C19A C24A 1.404(17) . ?
C19A C20A 1.417(16) . ?
C20A C21A 1.351(16) . ?
C21A C22A 1.352(17) . ?
C22A C23A 1.420(17) . ?
C22A C25A 1.58(2) . ?
C23A C24A 1.359(17) . ?
C25A C27A 1.292(19) . ?
C25A C26A 1.39(2) . ?
C25A C28A 1.82(3) . ?
C29A C34A 1.335(16) . ?
C29A C30A 1.368(16) . ?
C30A C31A 1.406(15) . ?
C31A C32A 1.385(17) . ?
C32A C33A 1.336(17) . ?
C32A C35A 1.549(17) . ?
C33A C34A 1.392(15) . ?
C35A C36A 1.532(18) . ?
C35A C37A 1.546(18) . ?
C35A C38A 1.585(18) . ?
C39A C44A 1.391(17) . ?
C39A C40A 1.399(17) . ?
C40A C41A 1.385(16) . ?
C41A C42A 1.362(18) . ?
C42A C43A 1.477(19) . ?
C42A C45A 1.48(2) . ?
C43A C44A 1.369(17) . ?
C45A C47A 1.30(2) . ?
C45A C48A 1.45(2) . ?
C45A C46A 1.48(2) . ?
N7 C71 1.489(15) . ?
N7 C67 1.512(17) . ?
N7 C65 1.519(17) . ?
N7 C69 1.545(15) . ?
C65 C66 1.481(18) . ?
C67 C68 1.515(18) . ?
C69 C70 1.521(17) . ?
C71 C72 1.449(17) . ?
N5 C49 1.505(17) . ?
N5 C51 1.549(18) . ?
N5 C53 1.586(18) . ?
N5 C55 1.587(19) . ?
C49 C50 1.572(19) . ?
C51 C52 1.46(2) . ?
C53 C54 1.578(18) . ?
C55 C56 1.57(2) . ?
N6 C63 1.479(15) . ?
N6 C57 1.485(15) . ?
N6 C59 1.501(15) . ?
N6 C61 1.548(15) . ?
C57 C58 1.470(16) . ?
C59 C60 1.641(17) . ?
C61 C62 1.506(17) . ?
C63 C64 1.559(17) . ?
N8 C77 1.503(16) . ?
N8 C73 1.531(16) . ?
N8 C79 1.540(17) . ?
N8 C75 1.547(17) . ?
C73 C74 1.490(18) . ?
C75 C76 1.46(2) . ?
C77 C78 1.483(19) . ?
C79 C80 1.428(19) . ?
O1S C3S 1.409(15) . ?
O1S C2S 1.461(15) . ?
C1S C2S 1.529(16) . ?
C3S C4S 1.397(16) . ?
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
N4 Fe1 N1 C1 -110.6(9) . . . . ?
N2 Fe1 N1 C1 5.1(9) . . . . ?
Cl1 Fe1 N1 C1 114.9(8) . . . . ?
N3 Fe1 N1 C1 -15.8(13) . . . . ?
N4 Fe1 N1 C19 59.6(12) . . . . ?
N2 Fe1 N1 C19 175.3(12) . . . . ?
Cl1 Fe1 N1 C19 -74.9(11) . . . . ?
N3 Fe1 N1 C19 154.5(10) . . . . ?
N4 Fe1 N2 C7 -86.8(10) . . . . ?
N1 Fe1 N2 C7 160.6(9) . . . . ?
Cl1 Fe1 N2 C7 56.6(9) . . . . ?
N3 Fe1 N2 C7 -31.0(8) . . . . ?
N4 Fe1 N2 C2 110.8(8) . . . . ?
N1 Fe1 N2 C2 -1.8(8) . . . . ?
Cl1 Fe1 N2 C2 -105.8(8) . . . . ?
N3 Fe1 N2 C2 166.5(9) . . . . ?
N4 Fe1 N3 C29 -79.7(9) . . . . ?
N2 Fe1 N3 C29 151.0(9) . . . . ?
N1 Fe1 N3 C29 173.1(8) . . . . ?
Cl1 Fe1 N3 C29 40.3(8) . . . . ?
N4 Fe1 N3 C8 155.2(7) . . . . ?
N2 Fe1 N3 C8 25.8(7) . . . . ?
N1 Fe1 N3 C8 48.0(10) . . . . ?
Cl1 Fe1 N3 C8 -84.9(7) . . . . ?
N4 Fe1 N3 C13 39.1(6) . . . . ?
N2 Fe1 N3 C13 -90.2(7) . . . . ?
N1 Fe1 N3 C13 -68.0(9) . . . . ?
Cl1 Fe1 N3 C13 159.1(6) . . . . ?
N2 Fe1 N4 C39 -152.9(9) . . . . ?
N1 Fe1 N4 C39 -60.5(10) . . . . ?
Cl1 Fe1 N4 C39 67.1(10) . . . . ?
N3 Fe1 N4 C39 153.0(10) . . . . ?
N2 Fe1 N4 C14 16.0(9) . . . . ?
N1 Fe1 N4 C14 108.4(8) . . . . ?
Cl1 Fe1 N4 C14 -124.0(7) . . . . ?
N3 Fe1 N4 C14 -38.1(8) . . . . ?
C19 N1 C1 C6 8(2) . . . . ?
Fe1 N1 C1 C6 178.2(11) . . . . ?
C19 N1 C1 C2 -177.9(12) . . . . ?
Fe1 N1 C1 C2 -7.3(14) . . . . ?
C7 N2 C2 C3 23.5(19) . . . . ?
Fe1 N2 C2 C3 -175.4(10) . . . . ?
C7 N2 C2 C1 -162.4(11) . . . . ?
Fe1 N2 C2 C1 -1.2(13) . . . . ?
N1 C1 C2 N2 5.9(17) . . . . ?
C6 C1 C2 N2 -178.9(11) . . . . ?
N1 C1 C2 C3 -179.9(11) . . . . ?
C6 C1 C2 C3 -4.7(18) . . . . ?
N2 C2 C3 C4 179.2(12) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
N1 C1 C6 C5 178.1(12) . . . . ?
C2 C1 C6 C5 3.5(18) . . . . ?
C2 N2 C7 C8 -166.9(12) . . . . ?
Fe1 N2 C7 C8 33.4(15) . . . . ?
C2 N2 C7 C12 16.9(18) . . . . ?
Fe1 N2 C7 C12 -142.7(10) . . . . ?
N2 C7 C8 C9 177.8(12) . . . . ?
C12 C7 C8 C9 -5.8(19) . . . . ?
N2 C7 C8 N3 -2.3(18) . . . . ?
C12 C7 C8 N3 174.1(10) . . . . ?
C29 N3 C8 C9 35.0(17) . . . . ?
C13 N3 C8 C9 -99.5(14) . . . . ?
Fe1 N3 C8 C9 160.3(11) . . . . ?
C29 N3 C8 C7 -145.0(11) . . . . ?
C13 N3 C8 C7 80.6(14) . . . . ?
Fe1 N3 C8 C7 -19.7(12) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
N3 C8 C9 C10 -176.3(12) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
N2 C7 C12 C11 -178.6(12) . . . . ?
C8 C7 C12 C11 5.1(17) . . . . ?
C29 N3 C13 C18 -86.4(14) . . . . ?
C8 N3 C13 C18 48.8(15) . . . . ?
Fe1 N3 C13 C18 153.4(10) . . . . ?
C29 N3 C13 C14 84.6(13) . . . . ?
C8 N3 C13 C14 -140.2(11) . . . . ?
Fe1 N3 C13 C14 -35.6(10) . . . . ?
C39 N4 C14 C15 27.1(16) . . . . ?
Fe1 N4 C14 C15 -143.2(10) . . . . ?
C39 N4 C14 C13 -157.2(10) . . . . ?
Fe1 N4 C14 C13 32.5(12) . . . . ?
C18 C13 C14 N4 -176.1(10) . . . . ?
N3 C13 C14 N4 12.6(15) . . . . ?
C18 C13 C14 C15 0.1(15) . . . . ?
N3 C13 C14 C15 -171.2(10) . . . . ?
N4 C14 C15 C16 172.4(11) . . . . ?
C13 C14 C15 C16 -3.4(17) . . . . ?
C14 C15 C16 C17 5.9(18) . . . . ?
C15 C16 C17 C18 -5.1(18) . . . . ?
C16 C17 C18 C13 1.9(17) . . . . ?
N3 C13 C18 C17 171.4(10) . . . . ?
C14 C13 C18 C17 0.5(16) . . . . ?
C1 N1 C19 C20 -140.5(14) . . . . ?
Fe1 N1 C19 C20 50.0(18) . . . . ?
C1 N1 C19 C24 44(2) . . . . ?
Fe1 N1 C19 C24 -125.3(13) . . . . ?
N1 C19 C20 C21 -176.0(13) . . . . ?
C24 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C20 C21 C22 C25 180.0(15) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C25 C22 C23 C24 -175.1(15) . . . . ?
C22 C23 C24 C19 -7(2) . . . . ?
C20 C19 C24 C23 6(2) . . . . ?
N1 C19 C24 C23 -179.2(13) . . . . ?
C21 C22 C25 C27 170.5(18) . . . . ?
C23 C22 C25 C27 -11(3) . . . . ?
C21 C22 C25 C28 53(2) . . . . ?
C23 C22 C25 C28 -128.7(17) . . . . ?
C21 C22 C25 C26 -70(2) . . . . ?
C23 C22 C25 C26 108.2(18) . . . . ?
C8 N3 C29 C30 44.6(17) . . . . ?
C13 N3 C29 C30 179.5(12) . . . . ?
Fe1 N3 C29 C30 -73.0(14) . . . . ?
C8 N3 C29 C34 -138.9(12) . . . . ?
C13 N3 C29 C34 -4.1(17) . . . . ?
Fe1 N3 C29 C34 103.5(11) . . . . ?
C34 C29 C30 C31 7(2) . . . . ?
N3 C29 C30 C31 -176.6(12) . . . . ?
C29 C30 C31 C32 -5(2) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C30 C31 C32 C35 174.8(14) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C35 C32 C33 C34 -175.5(13) . . . . ?
C32 C33 C34 C29 5(2) . . . . ?
C30 C29 C34 C33 -7.1(19) . . . . ?
N3 C29 C34 C33 176.4(12) . . . . ?
C31 C32 C35 C36 45(2) . . . . ?
C33 C32 C35 C36 -144.0(14) . . . . ?
C31 C32 C35 C38 168.9(15) . . . . ?
C33 C32 C35 C38 -20(2) . . . . ?
C31 C32 C35 C37 -74.8(18) . . . . ?
C33 C32 C35 C37 96.6(16) . . . . ?
C14 N4 C39 C40 -140.2(12) . . . . ?
Fe1 N4 C39 C40 28.7(17) . . . . ?
C14 N4 C39 C44 46.0(16) . . . . ?
Fe1 N4 C39 C44 -145.2(10) . . . . ?
C44 C39 C40 C41 -4.8(19) . . . . ?
N4 C39 C40 C41 -178.7(11) . . . . ?
C39 C40 C41 C42 6(2) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C40 C41 C42 C45 178.2(13) . . . . ?
C41 C42 C43 C44 -5(2) . . . . ?
C45 C42 C43 C44 175.5(13) . . . . ?
C42 C43 C44 C39 6(2) . . . . ?
C40 C39 C44 C43 -1(2) . . . . ?
N4 C39 C44 C43 172.9(11) . . . . ?
C43 C42 C45 C48 169.7(14) . . . . ?
C41 C42 C45 C48 -10(2) . . . . ?
C43 C42 C45 C47 -68.8(19) . . . . ?
C41 C42 C45 C47 111.4(16) . . . . ?
C43 C42 C45 C46 53.2(19) . . . . ?
C41 C42 C45 C46 -126.6(14) . . . . ?
N4A Fe1A N1A C19A -58.9(11) . . . . ?
N2A Fe1A N1A C19A -172.9(11) . . . . ?
Cl1A Fe1A N1A C19A 77.5(10) . . . . ?
N3A Fe1A N1A C19A -150.2(9) . . . . ?
N4A Fe1A N1A C1A 109.1(9) . . . . ?
N2A Fe1A N1A C1A -4.9(9) . . . . ?
Cl1A Fe1A N1A C1A -114.5(8) . . . . ?
N3A Fe1A N1A C1A 17.8(13) . . . . ?
N4A Fe1A N2A C7A 86.2(10) . . . . ?
N1A Fe1A N2A C7A -161.6(10) . . . . ?
Cl1A Fe1A N2A C7A -60.0(9) . . . . ?
N3A Fe1A N2A C7A 31.0(9) . . . . ?
N4A Fe1A N2A C2A -111.5(9) . . . . ?
N1A Fe1A N2A C2A 0.8(8) . . . . ?
Cl1A Fe1A N2A C2A 102.4(8) . . . . ?
N3A Fe1A N2A C2A -166.6(9) . . . . ?
N4A Fe1A N3A C8A -153.6(7) . . . . ?
N1A Fe1A N3A C8A -48.7(11) . . . . ?
N2A Fe1A N3A C8A -25.1(7) . . . . ?
Cl1A Fe1A N3A C8A 85.1(7) . . . . ?
N4A Fe1A N3A C29A 79.8(8) . . . . ?
N1A Fe1A N3A C29A -175.2(8) . . . . ?
N2A Fe1A N3A C29A -151.7(9) . . . . ?
Cl1A Fe1A N3A C29A -41.4(8) . . . . ?
N4A Fe1A N3A C13A -37.4(6) . . . . ?
N1A Fe1A N3A C13A 67.5(10) . . . . ?
N2A Fe1A N3A C13A 91.1(7) . . . . ?
Cl1A Fe1A N3A C13A -158.7(6) . . . . ?
N1A Fe1A N4A C14A -108.6(9) . . . . ?
N2A Fe1A N4A C14A -19.2(10) . . . . ?
Cl1A Fe1A N4A C14A 123.2(8) . . . . ?
N3A Fe1A N4A C14A 36.7(8) . . . . ?
N1A Fe1A N4A C39A 67.4(11) . . . . ?
N2A Fe1A N4A C39A 156.7(10) . . . . ?
Cl1A Fe1A N4A C39A -60.9(11) . . . . ?
N3A Fe1A N4A C39A -147.4(10) . . . . ?
C19A N1A C1A C2A 176.9(12) . . . . ?
Fe1A N1A C1A C2A 8.7(16) . . . . ?
C19A N1A C1A C6A -9(2) . . . . ?
Fe1A N1A C1A C6A -177.4(11) . . . . ?
C6A C1A C2A C3A 4(2) . . . . ?
N1A C1A C2A C3A 178.4(12) . . . . ?
C6A C1A C2A N2A 177.4(11) . . . . ?
N1A C1A C2A N2A -8.1(18) . . . . ?
C7A N2A C2A C3A -22(2) . . . . ?
Fe1A N2A C2A C3A 176.3(11) . . . . ?
C7A N2A C2A C1A 165.4(12) . . . . ?
Fe1A N2A C2A C1A 3.7(15) . . . . ?
C1A C2A C3A C4A -1(2) . . . . ?
N2A C2A C3A C4A -173.6(13) . . . . ?
C2A C3A C4A C5A -1(2) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C4A C5A C6A C1A 2(2) . . . . ?
C2A C1A C6A C5A -5(2) . . . . ?
N1A C1A C6A C5A -178.6(13) . . . . ?
C2A N2A C7A C12A -19.4(19) . . . . ?
Fe1A N2A C7A C12A 141.7(10) . . . . ?
C2A N2A C7A C8A 165.7(11) . . . . ?
Fe1A N2A C7A C8A -33.2(15) . . . . ?
C12A C7A C8A C9A 5.7(18) . . . . ?
N2A C7A C8A C9A -178.8(12) . . . . ?
C12A C7A C8A N3A -172.6(11) . . . . ?
N2A C7A C8A N3A 2.9(17) . . . . ?
C29A N3A C8A C9A -35.7(17) . . . . ?
C13A N3A C8A C9A 99.5(14) . . . . ?
Fe1A N3A C8A C9A -159.7(10) . . . . ?
C29A N3A C8A C7A 142.6(12) . . . . ?
C13A N3A C8A C7A -82.2(15) . . . . ?
Fe1A N3A C8A C7A 18.7(12) . . . . ?
C7A C8A C9A C10A -4(2) . . . . ?
N3A C8A C9A C10A 174.3(12) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C10A C11A C12A C7A 2(2) . . . . ?
N2A C7A C12A C11A -179.8(13) . . . . ?
C8A C7A C12A C11A -4.8(19) . . . . ?
C8A N3A C13A C18A -50.5(16) . . . . ?
C29A N3A C13A C18A 87.4(14) . . . . ?
Fe1A N3A C13A C18A -153.5(10) . . . . ?
C8A N3A C13A C14A 137.2(12) . . . . ?
C29A N3A C13A C14A -84.9(14) . . . . ?
Fe1A N3A C13A C14A 34.3(10) . . . . ?
C18A C13A C14A N4A 177.1(11) . . . . ?
N3A C13A C14A N4A -10.6(16) . . . . ?
C18A C13A C14A C15A 0.8(17) . . . . ?
N3A C13A C14A C15A 173.2(9) . . . . ?
C39A N4A C14A C13A 151.0(12) . . . . ?
Fe1A N4A C14A C13A -32.7(14) . . . . ?
C39A N4A C14A C15A -32.8(16) . . . . ?
Fe1A N4A C14A C15A 143.5(9) . . . . ?
C13A C14A C15A C16A -2.8(16) . . . . ?
N4A C14A C15A C16A -179.1(10) . . . . ?
C14A C15A C16A C17A 5.0(17) . . . . ?
C15A C16A C17A C18A -4.8(18) . . . . ?
C16A C17A C18A C13A 2.6(19) . . . . ?
C14A C13A C18A C17A -1(2) . . . . ?
N3A C13A C18A C17A -172.5(11) . . . . ?
C1A N1A C19A C24A -44(2) . . . . ?
Fe1A N1A C19A C24A 123.2(14) . . . . ?
C1A N1A C19A C20A 138.7(13) . . . . ?
Fe1A N1A C19A C20A -54.2(17) . . . . ?
N1A C19A C20A C21A 177.8(13) . . . . ?
C24A C19A C20A C21A 0(2) . . . . ?
C19A C20A C21A C22A -2(2) . . . . ?
C20A C21A C22A C23A 0(2) . . . . ?
C20A C21A C22A C25A -171.2(15) . . . . ?
C21A C22A C23A C24A 4(2) . . . . ?
C25A C22A C23A C24A 175.6(14) . . . . ?
C22A C23A C24A C19A -6(2) . . . . ?
N1A C19A C24A C23A -173.3(14) . . . . ?
C20A C19A C24A C23A 4(2) . . . . ?
C21A C22A C25A C27A -7(3) . . . . ?
C23A C22A C25A C27A -177.7(18) . . . . ?
C21A C22A C25A C26A 157.0(19) . . . . ?
C23A C22A C25A C26A -14(3) . . . . ?
C21A C22A C25A C28A -105(2) . . . . ?
C23A C22A C25A C28A 84(2) . . . . ?
C8A N3A C29A C34A 137.1(13) . . . . ?
C13A N3A C29A C34A 0.8(17) . . . . ?
Fe1A N3A C29A C34A -106.8(12) . . . . ?
C8A N3A C29A C30A -41.9(16) . . . . ?
C13A N3A C29A C30A -178.2(11) . . . . ?
Fe1A N3A C29A C30A 74.2(12) . . . . ?
C34A C29A C30A C31A -6.3(18) . . . . ?
N3A C29A C30A C31A 172.8(11) . . . . ?
C29A C30A C31A C32A 2.9(19) . . . . ?
C30A C31A C32A C33A 5(2) . . . . ?
C30A C31A C32A C35A -180.0(12) . . . . ?
C31A C32A C33A C34A -9.9(19) . . . . ?
C35A C32A C33A C34A 175.8(12) . . . . ?
C30A C29A C34A C33A 1.7(19) . . . . ?
N3A C29A C34A C33A -177.3(11) . . . . ?
C32A C33A C34A C29A 7(2) . . . . ?
C33A C32A C35A C36A 131.3(15) . . . . ?
C31A C32A C35A C36A -42.9(18) . . . . ?
C33A C32A C35A C37A -108.2(16) . . . . ?
C31A C32A C35A C37A 77.6(16) . . . . ?
C33A C32A C35A C38A 13.5(18) . . . . ?
C31A C32A C35A C38A -160.8(12) . . . . ?
C14A N4A C39A C44A -41.9(19) . . . . ?
Fe1A N4A C39A C44A 142.3(12) . . . . ?
C14A N4A C39A C40A 145.4(13) . . . . ?
Fe1A N4A C39A C40A -30.4(18) . . . . ?
C44A C39A C40A C41A 1(2) . . . . ?
N4A C39A C40A C41A 174.5(12) . . . . ?
C39A C40A C41A C42A 2(2) . . . . ?
C40A C41A C42A C43A -3(2) . . . . ?
C40A C41A C42A C45A 176.6(15) . . . . ?
C41A C42A C43A C44A 0(2) . . . . ?
C45A C42A C43A C44A -179.7(14) . . . . ?
C42A C43A C44A C39A 4(2) . . . . ?
C40A C39A C44A C43A -4(2) . . . . ?
N4A C39A C44A C43A -177.4(13) . . . . ?
C41A C42A C45A C47A -77(3) . . . . ?
C43A C42A C45A C47A 103(2) . . . . ?
C41A C42A C45A C48A 143.7(19) . . . . ?
C43A C42A C45A C48A -37(3) . . . . ?
C41A C42A C45A C46A 40(3) . . . . ?
C43A C42A C45A C46A -140.8(16) . . . . ?
C71 N7 C65 C66 -67.2(15) . . . . ?
C67 N7 C65 C66 52.0(16) . . . . ?
C69 N7 C65 C66 171.4(12) . . . . ?
C71 N7 C67 C68 170.5(12) . . . . ?
C65 N7 C67 C68 52.9(16) . . . . ?
C69 N7 C67 C68 -67.2(16) . . . . ?
C71 N7 C69 C70 -60.9(16) . . . . ?
C67 N7 C69 C70 179.1(12) . . . . ?
C65 N7 C69 C70 56.4(15) . . . . ?
C67 N7 C71 C72 66.4(15) . . . . ?
C65 N7 C71 C72 -171.7(12) . . . . ?
C69 N7 C71 C72 -52.8(16) . . . . ?
C51 N5 C49 C50 -54.8(19) . . . . ?
C53 N5 C49 C50 179.8(14) . . . . ?
C55 N5 C49 C50 57.1(19) . . . . ?
C49 N5 C51 C52 -54.0(19) . . . . ?
C53 N5 C51 C52 67.8(18) . . . . ?
C55 N5 C51 C52 -167.7(15) . . . . ?
C49 N5 C53 C54 -176.8(13) . . . . ?
C51 N5 C53 C54 56.4(16) . . . . ?
C55 N5 C53 C54 -60.5(17) . . . . ?
C49 N5 C55 C56 59(2) . . . . ?
C51 N5 C55 C56 -179.9(17) . . . . ?
C53 N5 C55 C56 -57(2) . . . . ?
C63 N6 C57 C58 -53.0(15) . . . . ?
C59 N6 C57 C58 65.3(15) . . . . ?
C61 N6 C57 C58 -176.4(12) . . . . ?
C63 N6 C59 C60 -68.2(14) . . . . ?
C57 N6 C59 C60 170.5(11) . . . . ?
C61 N6 C59 C60 52.6(15) . . . . ?
C63 N6 C61 C62 170.4(13) . . . . ?
C57 N6 C61 C62 -65.6(16) . . . . ?
C59 N6 C61 C62 51.9(16) . . . . ?
C57 N6 C63 C64 -55.7(14) . . . . ?
C59 N6 C63 C64 -174.3(11) . . . . ?
C61 N6 C63 C64 66.2(15) . . . . ?
C77 N8 C73 C74 168.9(13) . . . . ?
C79 N8 C73 C74 51.5(17) . . . . ?
C75 N8 C73 C74 -66.3(17) . . . . ?
C77 N8 C75 C76 55.5(18) . . . . ?
C73 N8 C75 C76 -65.4(17) . . . . ?
C79 N8 C75 C76 178.7(14) . . . . ?
C73 N8 C77 C78 179.6(13) . . . . ?
C79 N8 C77 C78 -66.6(16) . . . . ?
C75 N8 C77 C78 55.3(18) . . . . ?
C77 N8 C79 C80 -57.9(17) . . . . ?
C73 N8 C79 C80 56.7(17) . . . . ?
C75 N8 C79 C80 177.3(14) . . . . ?
C3S O1S C2S C1S 167.9(18) . . . . ?
C2S O1S C3S C4S -179.4(18) . . . . ?
