#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103437.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_7103437
loop_
_publ_author_name
'Joly, Kévin M'
'Wilson, Claire'
'Blake, Alexander J'
'Tucker, James H R'
'Moody, Christopher J'
_publ_section_title
;
 Competition between planar and central chiral control elements in
 nucleophilic addition to ferrocenyl imine derivatives.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5191
_journal_page_last               5193
_journal_paper_doi               10.1039/b808045c
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H25 Fe N3 O2 S'
_chemical_formula_weight         499.40
_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, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.221(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7541(5)
_cell_length_b                   35.144(2)
_cell_length_c                   8.9281(6)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.3
_cell_volume                     2386.5(3)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14760
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0414
_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)+(0.0630P)²+0.6359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                9738
_reflns_number_total             10473
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b808045c.txt
_cod_data_source_block           fcusno
_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_sg_symbol_H-M      'P 21'
_cod_database_code               7103437
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 0.27723(5) 0.035780(11) 0.08127(4) 0.02951(9) Uani 1 1 d . . .
S1 S -0.13928(9) 0.126171(18) 0.05508(8) 0.03097(15) Uani 1 1 d . . .
O1 O 0.5875(4) 0.25236(9) -0.4235(4) 0.0708(9) Uani 1 1 d . . .
O2 O 0.7565(3) 0.20679(8) -0.3235(3) 0.0489(6) Uani 1 1 d . . .
N1 N 0.0399(3) 0.10952(6) -0.1642(3) 0.0261(4) Uani 1 1 d . . .
H1A H 0.1160 0.1161 -0.2209 0.031 Uiso 1 1 calc R . .
N2 N 0.0747(3) 0.17020(6) -0.0631(3) 0.0280(5) Uani 1 1 d . . .
H2A H 0.0311 0.1875 -0.0097 0.034 Uiso 1 1 calc R . .
N3 N 0.6190(4) 0.22447(8) -0.3395(3) 0.0432(6) Uani 1 1 d . . .
C1 C 0.0895(3) 0.04016(8) -0.1133(3) 0.0279(5) Uani 1 1 d . . .
C2 C 0.0446(4) 0.01087(8) -0.0173(3) 0.0362(6) Uani 1 1 d . . .
C3 C 0.1837(5) -0.01630(9) 0.0055(4) 0.0487(9) Uani 1 1 d . . .
H3A H 0.1893 -0.0400 0.0686 0.058 Uiso 1 1 calc R . .
C4 C 0.3132(5) -0.00388(11) -0.0760(4) 0.0513(9) Uani 1 1 d . . .
H4A H 0.4260 -0.0173 -0.0802 0.062 Uiso 1 1 calc R . .
C5 C 0.2557(4) 0.03100(10) -0.1501(3) 0.0400(7) Uani 1 1 d . . .
H5A H 0.3206 0.0465 -0.2152 0.048 Uiso 1 1 calc R . .
C6 C 0.4953(4) 0.03619(12) 0.2534(4) 0.0473(7) Uani 1 1 d . . .
H6A H 0.5968 0.0182 0.2652 0.057 Uiso 1 1 calc R . .
C7 C 0.3405(5) 0.03130(11) 0.3131(3) 0.0490(8) Uani 1 1 d . . .
H7A H 0.3138 0.0090 0.3745 0.059 Uiso 1 1 calc R . .
C8 C 0.2303(5) 0.06286(10) 0.2716(3) 0.0420(7) Uani 1 1 d . . .
H8A H 0.1126 0.0671 0.2988 0.050 Uiso 1 1 calc R . .
C9 C 0.3158(4) 0.08752(9) 0.1846(3) 0.0385(7) Uani 1 1 d . . .
H9A H 0.2683 0.1123 0.1390 0.046 Uiso 1 1 calc R . .
C10 C 0.4792(4) 0.07138(10) 0.1721(4) 0.0439(7) Uani 1 1 d . . .
H10A H 0.5677 0.0826 0.1170 0.053 Uiso 1 1 calc R . .
C11 C -0.0345(3) 0.07104(7) -0.1833(3) 0.0259(5) Uani 1 1 d . . .
H11A H -0.1389 0.0704 -0.1329 0.031 Uiso 1 1 calc R . .
C12 C -0.1003(4) 0.06346(8) -0.3556(3) 0.0326(6) Uani 1 1 d . . .
H12A H -0.1878 0.0831 -0.3977 0.039 Uiso 1 1 calc R . .
H12B H -0.0001 0.0657 -0.4089 0.039 Uiso 1 1 calc R . .
C13 C -0.1821(4) 0.02483(8) -0.3866(3) 0.0316(6) Uani 1 1 d . . .
C14 C -0.3411(4) 0.01612(10) -0.3459(4) 0.0405(7) Uani 1 1 d . . .
H14A H -0.4006 0.0352 -0.3001 0.049 Uiso 1 1 calc R . .
C15 C -0.4155(5) -0.01963(11) -0.3703(4) 0.0502(9) Uani 1 1 d . . .
H15A H -0.5247 -0.0249 -0.3414 0.060 Uiso 1 1 calc R . .
C16 C -0.3312(6) -0.04757(11) -0.4364(5) 0.0591(10) Uani 1 1 d . . .
H16A H -0.3808 -0.0723 -0.4522 0.071 Uiso 1 1 calc R . .
C17 C -0.1761(6) -0.03950(12) -0.4790(5) 0.0640(11) Uani 1 1 d . . .
H17A H -0.1191 -0.0587 -0.5266 0.077 Uiso 1 1 calc R . .
C18 C -0.0993(5) -0.00372(10) -0.4541(4) 0.0480(8) Uani 1 1 d . . .
H18A H 0.0100 0.0012 -0.4834 0.058 Uiso 1 1 calc R . .
C19 C -0.0007(3) 0.13514(7) -0.0662(3) 0.0254(5) Uani 1 1 d . . .
C21 C -0.1173(5) 0.00971(10) 0.0527(4) 0.0480(8) Uani 1 1 d . . .
H21A H -0.1510 0.0357 0.0745 0.072 Uiso 1 1 calc R . .
H21B H -0.0923 -0.0050 0.1479 0.072 Uiso 1 1 calc R . .
H21C H -0.2137 -0.0024 -0.0187 0.072 Uiso 1 1 calc R . .
C22 C 0.2121(3) 0.18263(7) -0.1329(3) 0.0245(5) Uani 1 1 d . . .
C23 C 0.3684(4) 0.16245(8) -0.1218(3) 0.0298(5) Uani 1 1 d . . .
H23A H 0.3827 0.1388 -0.0696 0.036 Uiso 1 1 calc R . .
C24 C 0.5030(4) 0.17674(8) -0.1864(3) 0.0326(6) Uani 1 1 d . . .
H24A H 0.6100 0.1631 -0.1790 0.039 Uiso 1 1 calc R . .
C25 C 0.4798(4) 0.21103(8) -0.2616(3) 0.0314(6) Uani 1 1 d . . .
C26 C 0.3286(4) 0.23219(8) -0.2725(4) 0.0347(6) Uani 1 1 d . . .
H26A H 0.3168 0.2560 -0.3235 0.042 Uiso 1 1 calc R . .
C27 C 0.1933(4) 0.21785(8) -0.2072(3) 0.0308(6) Uani 1 1 d . . .
H27A H 0.0879 0.2320 -0.2131 0.037 Uiso 1 1 calc R . .
Fe2 Fe 0.87882(6) 0.338720(12) 0.47050(6) 0.04245(12) Uani 1 1 d . . .
S1A S 0.88601(12) 0.24944(2) 0.03612(10) 0.0428(2) Uani 1 1 d . . .
O1A O 0.2622(4) 0.11399(9) 0.5847(3) 0.0573(7) Uani 1 1 d . . .
O2A O 0.0717(4) 0.15599(11) 0.4849(4) 0.0715(9) Uani 1 1 d . . .
N1A N 0.6652(4) 0.26898(7) 0.2179(3) 0.0380(6) Uani 1 1 d . . .
H1AA H 0.6201 0.2633 0.2983 0.046 Uiso 1 1 calc R . .
N2A N 0.7237(3) 0.20493(6) 0.2024(3) 0.0325(5) Uani 1 1 d . . .
H2AA H 0.8008 0.1882 0.1827 0.039 Uiso 1 1 calc R . .
N3A N 0.2169(4) 0.14136(10) 0.5021(3) 0.0497(8) Uani 1 1 d . . .
C1A C 0.6782(4) 0.33645(8) 0.2864(4) 0.0339(6) Uani 1 1 d . . .
C2A C 0.7723(5) 0.37160(9) 0.2864(4) 0.0497(8) Uani 1 1 d . . .
C3A C 0.7617(6) 0.39043(11) 0.4263(5) 0.0648(12) Uani 1 1 d . . .
H3AA H 0.8176 0.4154 0.4601 0.078 Uiso 1 1 calc R . .
C4A C 0.6658(7) 0.36834(12) 0.5097(5) 0.0664(12) Uani 1 1 d . . .
H4AA H 0.6395 0.3748 0.6120 0.080 Uiso 1 1 calc R . .
C5A C 0.6115(4) 0.33530(11) 0.4243(4) 0.0451(8) Uani 1 1 d . . .
H5AA H 0.5405 0.3141 0.4564 0.054 Uiso 1 1 calc R . .
C6A C 0.9906(7) 0.30876(15) 0.6597(6) 0.0742(14) Uani 1 1 d . . .
H6AA H 0.9340 0.3025 0.7483 0.089 Uiso 1 1 calc R . .
C7A C 1.0899(6) 0.34170(15) 0.6443(5) 0.0743(14) Uani 1 1 d . . .
H7AA H 1.1161 0.3628 0.7203 0.089 Uiso 1 1 calc R . .
C8A C 1.1475(5) 0.33954(13) 0.5051(5) 0.0615(10) Uani 1 1 d . . .
H8AA H 1.2213 0.3588 0.4639 0.074 Uiso 1 1 calc R . .
C9A C 1.0813(5) 0.30517(11) 0.4334(5) 0.0574(10) Uani 1 1 d . . .
H9AA H 1.1000 0.2955 0.3323 0.069 Uiso 1 1 calc R . .
C10A C 0.9861(5) 0.28671(11) 0.5322(6) 0.0607(11) Uani 1 1 d . . .
H10B H 0.9239 0.2618 0.5118 0.073 Uiso 1 1 calc R . .
C11A C 0.6434(5) 0.30809(8) 0.1602(4) 0.0385(7) Uani 1 1 d . . .
H11B H 0.7295 0.3125 0.0919 0.046 Uiso 1 1 calc R . .
C12A C 0.4569(6) 0.31175(9) 0.0641(5) 0.0547(9) Uani 1 1 d . . .
H12C H 0.4425 0.2934 -0.0216 0.066 Uiso 1 1 calc R . .
H12D H 0.3701 0.3052 0.1280 0.066 Uiso 1 1 calc R . .
C13A C 0.4203(5) 0.35180(9) 0.0005(4) 0.0475(8) Uani 1 1 d . . .
C14A C 0.4898(7) 0.36396(12) -0.1210(5) 0.0669(12) Uani 1 1 d . . .
H14B H 0.5581 0.3470 -0.1683 0.080 Uiso 1 1 calc R . .
C15A C 0.4610(7) 0.40120(12) -0.1759(5) 0.0655(12) Uani 1 1 d . . .
H15B H 0.5113 0.4097 -0.2589 0.079 Uiso 1 1 calc R . .
C16A C 0.3590(5) 0.42523(10) -0.1083(4) 0.0512(9) Uani 1 1 d . . .
H16B H 0.3388 0.4506 -0.1445 0.061 Uiso 1 1 calc R . .
C17A C 0.2871(6) 0.41301(10) 0.0098(5) 0.0554(9) Uani 1 1 d . . .
H17B H 0.2144 0.4295 0.0546 0.066 Uiso 1 1 calc R . .
C18A C 0.3202(5) 0.37637(10) 0.0648(4) 0.0527(9) Uani 1 1 d . . .
H18B H 0.2720 0.3682 0.1494 0.063 Uiso 1 1 calc R . .
C19A C 0.7480(4) 0.24136(8) 0.1579(3) 0.0322(6) Uani 1 1 d . . .
C21A C 0.8607(6) 0.38608(13) 0.1653(6) 0.0740(14) Uani 1 1 d . . .
H21D H 0.7786 0.4020 0.0943 0.111 Uiso 1 1 calc R . .
H21E H 0.8988 0.3646 0.1097 0.111 Uiso 1 1 calc R . .
H21F H 0.9633 0.4013 0.2115 0.111 Uiso 1 1 calc R . .
C22A C 0.5921(4) 0.19044(8) 0.2756(3) 0.0279(5) Uani 1 1 d . . .
C23A C 0.4194(4) 0.20478(8) 0.2481(3) 0.0341(6) Uani 1 1 d . . .
H23B H 0.3872 0.2253 0.1792 0.041 Uiso 1 1 calc R . .
C24A C 0.2967(4) 0.18851(10) 0.3229(4) 0.0400(7) Uani 1 1 d . . .
H24B H 0.1800 0.1981 0.3072 0.048 Uiso 1 1 calc R . .
C25A C 0.3456(4) 0.15854(9) 0.4196(3) 0.0362(6) Uani 1 1 d . . .
C26A C 0.5115(4) 0.14308(9) 0.4434(3) 0.0339(6) Uani 1 1 d . . .
H26B H 0.5400 0.1216 0.5082 0.041 Uiso 1 1 calc R . .
C27A C 0.6366(4) 0.15924(8) 0.3716(3) 0.0295(5) Uani 1 1 d . . .
H27C H 0.7523 0.1491 0.3878 0.035 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'
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'
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
C9 Fe1 C3 164.97(15) . . ?
C9 Fe1 C4 153.74(16) . . ?
C3 Fe1 C4 40.80(17) . . ?
C9 Fe1 C7 67.87(14) . . ?
C3 Fe1 C7 105.53(15) . . ?
C4 Fe1 C7 127.54(15) . . ?
C9 Fe1 C8 40.54(13) . . ?
C3 Fe1 C8 125.89(15) . . ?
C4 Fe1 C8 164.58(16) . . ?
C7 Fe1 C8 40.30(15) . . ?
C9 Fe1 C1 109.62(12) . . ?
C3 Fe1 C1 68.68(12) . . ?
C4 Fe1 C1 68.64(12) . . ?
C7 Fe1 C1 149.31(13) . . ?
C8 Fe1 C1 117.36(12) . . ?
C9 Fe1 C2 128.16(13) . . ?
C3 Fe1 C2 40.89(14) . . ?
C4 Fe1 C2 68.75(14) . . ?
C7 Fe1 C2 114.97(14) . . ?
C8 Fe1 C2 105.85(13) . . ?
C1 Fe1 C2 40.81(11) . . ?
C9 Fe1 C10 40.51(14) . . ?
C3 Fe1 C10 151.39(15) . . ?
C4 Fe1 C10 119.68(16) . . ?
C7 Fe1 C10 68.28(15) . . ?
C8 Fe1 C10 68.36(14) . . ?
C1 Fe1 C10 130.92(13) . . ?
C2 Fe1 C10 167.58(13) . . ?
C9 Fe1 C5 120.47(14) . . ?
C3 Fe1 C5 68.72(15) . . ?
C4 Fe1 C5 40.79(14) . . ?
C7 Fe1 C5 167.11(14) . . ?
C8 Fe1 C5 152.34(13) . . ?
C1 Fe1 C5 40.85(11) . . ?
C2 Fe1 C5 68.79(13) . . ?
C10 Fe1 C5 110.87(14) . . ?
C9 Fe1 C6 68.10(14) . . ?
C3 Fe1 C6 116.34(15) . . ?
C4 Fe1 C6 108.53(14) . . ?
C7 Fe1 C6 40.49(15) . . ?
C8 Fe1 C6 68.14(14) . . ?
C1 Fe1 C6 169.44(13) . . ?
C2 Fe1 C6 148.78(14) . . ?
C10 Fe1 C6 40.77(15) . . ?
C5 Fe1 C6 130.54(13) . . ?
C19 N1 C11 124.1(2) . . ?
C19 N2 C22 129.2(2) . . ?
O2 N3 O1 123.0(3) . . ?
O2 N3 C25 119.1(3) . . ?
O1 N3 C25 117.8(3) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C11 124.1(2) . . ?
C5 C1 C11 126.9(3) . . ?
C2 C1 Fe1 69.60(16) . . ?
C5 C1 Fe1 69.70(15) . . ?
C11 C1 Fe1 134.43(19) . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 C21 126.2(3) . . ?
C1 C2 C21 126.1(3) . . ?
C3 C2 Fe1 69.25(19) . . ?
C1 C2 Fe1 69.59(16) . . ?
C21 C2 Fe1 124.7(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 69.86(17) . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Fe1 69.57(18) . . ?
C5 C4 Fe1 70.00(17) . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe1 69.21(18) . . ?
C1 C5 Fe1 69.45(15) . . ?
C7 C6 C10 107.5(3) . . ?
C7 C6 Fe1 69.24(18) . . ?
C10 C6 Fe1 69.38(18) . . ?
C8 C7 C6 108.8(3) . . ?
C8 C7 Fe1 69.97(17) . . ?
C6 C7 Fe1 70.26(18) . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 Fe1 69.73(19) . . ?
C9 C8 Fe1 69.49(17) . . ?
C8 C9 C10 108.7(3) . . ?
C8 C9 Fe1 69.97(18) . . ?
C10 C9 Fe1 70.13(18) . . ?
C9 C10 C6 107.4(3) . . ?
C9 C10 Fe1 69.36(18) . . ?
C6 C10 Fe1 69.85(18) . . ?
N1 C11 C1 114.3(2) . . ?
N1 C11 C12 108.7(2) . . ?
C1 C11 C12 110.5(2) . . ?
C13 C12 C11 112.6(2) . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 121.2(3) . . ?
C18 C13 C12 121.2(3) . . ?
C15 C14 C13 121.7(3) . . ?
C16 C15 C14 119.9(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C13 120.1(4) . . ?
N1 C19 N2 118.0(2) . . ?
N1 C19 S1 123.52(19) . . ?
N2 C19 S1 118.52(19) . . ?
C23 C22 C27 119.6(2) . . ?
C23 C22 N2 122.4(2) . . ?
C27 C22 N2 117.9(2) . . ?
C24 C23 C22 120.2(2) . . ?
C25 C24 C23 119.0(3) . . ?
C24 C25 C26 122.5(2) . . ?
C24 C25 N3 118.3(3) . . ?
C26 C25 N3 119.1(3) . . ?
C25 C26 C27 118.5(3) . . ?
C26 C27 C22 120.2(3) . . ?
C7A Fe2 C1A 176.13(19) . . ?
C7A Fe2 C6A 40.7(2) . . ?
C1A Fe2 C6A 141.80(19) . . ?
C7A Fe2 C3A 111.45(19) . . ?
C1A Fe2 C3A 68.65(15) . . ?
C6A Fe2 C3A 136.4(2) . . ?
C7A Fe2 C5A 142.80(19) . . ?
C1A Fe2 C5A 41.02(12) . . ?
C6A Fe2 C5A 112.93(19) . . ?
C3A Fe2 C5A 67.38(17) . . ?
C7A Fe2 C10A 67.26(19) . . ?
C1A Fe2 C10A 113.01(16) . . ?
C6A Fe2 C10A 39.4(2) . . ?
C3A Fe2 C10A 174.7(2) . . ?
C5A Fe2 C10A 110.32(16) . . ?
C7A Fe2 C4A 113.7(2) . . ?
C1A Fe2 C4A 68.97(16) . . ?
C6A Fe2 C4A 110.48(19) . . ?
C3A Fe2 C4A 39.82(19) . . ?
C5A Fe2 C4A 40.42(17) . . ?
C10A Fe2 C4A 135.45(19) . . ?
C7A Fe2 C9A 67.80(18) . . ?
C1A Fe2 C9A 109.73(15) . . ?
C6A Fe2 C9A 67.63(19) . . ?
C3A Fe2 C9A 144.3(2) . . ?
C5A Fe2 C9A 135.84(16) . . ?
C10A Fe2 C9A 40.53(17) . . ?
C4A Fe2 C9A 175.41(19) . . ?
C7A Fe2 C8A 40.25(19) . . ?
C1A Fe2 C8A 135.97(16) . . ?
C6A Fe2 C8A 68.0(2) . . ?
C3A Fe2 C8A 114.79(19) . . ?
C5A Fe2 C8A 176.08(18) . . ?
C10A Fe2 C8A 67.80(17) . . ?
C4A Fe2 C8A 143.3(2) . . ?
C9A Fe2 C8A 40.54(18) . . ?
C7A Fe2 C2A 136.5(2) . . ?
C1A Fe2 C2A 41.17(13) . . ?
C6A Fe2 C2A 176.8(2) . . ?
C3A Fe2 C2A 40.99(17) . . ?
C5A Fe2 C2A 68.59(15) . . ?
C10A Fe2 C2A 143.37(19) . . ?
C4A Fe2 C2A 68.64(17) . . ?
C9A Fe2 C2A 113.49(16) . . ?
C8A Fe2 C2A 110.68(16) . . ?
C19A N1A C11A 125.0(2) . . ?
C19A N2A C22A 128.8(2) . . ?
O2A N3A O1A 123.9(3) . . ?
O2A N3A C25A 117.4(3) . . ?
O1A N3A C25A 118.7(3) . . ?
C5A C1A C2A 107.1(3) . . ?
C5A C1A C11A 126.2(3) . . ?
C2A C1A C11A 126.5(3) . . ?
C5A C1A Fe2 69.6(2) . . ?
C2A C1A Fe2 69.94(19) . . ?
C11A C1A Fe2 129.5(2) . . ?
C3A C2A C1A 106.5(3) . . ?
C3A C2A C21A 126.4(4) . . ?
C1A C2A C21A 127.2(4) . . ?
C3A C2A Fe2 69.1(2) . . ?
C1A C2A Fe2 68.90(18) . . ?
C21A C2A Fe2 127.5(3) . . ?
C4A C3A C2A 109.7(4) . . ?
C4A C3A Fe2 70.2(2) . . ?
C2A C3A Fe2 69.93(19) . . ?
C3A C4A C5A 107.8(4) . . ?
C3A C4A Fe2 69.9(2) . . ?
C5A C4A Fe2 69.70(19) . . ?
C4A C5A C1A 108.9(3) . . ?
C4A C5A Fe2 69.9(2) . . ?
C1A C5A Fe2 69.34(18) . . ?
C10A C6A C7A 107.9(4) . . ?
C10A C6A Fe2 70.5(2) . . ?
C7A C6A Fe2 69.3(2) . . ?
C8A C7A C6A 108.4(4) . . ?
C8A C7A Fe2 70.6(2) . . ?
C6A C7A Fe2 70.0(3) . . ?
C7A C8A C9A 107.3(4) . . ?
C7A C8A Fe2 69.2(2) . . ?
C9A C8A Fe2 69.6(2) . . ?
C10A C9A C8A 107.2(4) . . ?
C10A C9A Fe2 69.6(2) . . ?
C8A C9A Fe2 69.9(2) . . ?
C6A C10A C9A 109.1(4) . . ?
C6A C10A Fe2 70.2(2) . . ?
C9A C10A Fe2 69.8(2) . . ?
N1A C11A C1A 111.8(3) . . ?
N1A C11A C12A 107.8(3) . . ?
C1A C11A C12A 112.3(3) . . ?
C13A C12A C11A 111.8(3) . . ?
C18A C13A C14A 118.7(3) . . ?
C18A C13A C12A 120.6(4) . . ?
C14A C13A C12A 120.6(4) . . ?
C13A C14A C15A 120.6(4) . . ?
C16A C15A C14A 119.1(4) . . ?
C17A C16A C15A 120.4(3) . . ?
C16A C17A C18A 119.7(3) . . ?
C13A C18A C17A 121.5(4) . . ?
N1A C19A N2A 117.5(2) . . ?
N1A C19A S1A 123.4(2) . . ?
N2A C19A S1A 119.0(2) . . ?
C27A C22A C23A 120.2(3) . . ?
C27A C22A N2A 117.0(2) . . ?
C23A C22A N2A 122.7(3) . . ?
C24A C23A C22A 119.1(3) . . ?
C25A C24A C23A 119.3(3) . . ?
C24A C25A C26A 122.6(3) . . ?
C24A C25A N3A 119.8(3) . . ?
C26A C25A N3A 117.6(3) . . ?
C25A C26A C27A 119.0(3) . . ?
C26A C27A C22A 119.7(3) . . ?
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 C9 2.035(3) . ?
Fe1 C3 2.035(3) . ?
Fe1 C4 2.036(3) . ?
Fe1 C7 2.038(3) . ?
Fe1 C8 2.041(3) . ?
Fe1 C1 2.043(3) . ?
Fe1 C2 2.044(3) . ?
Fe1 C10 2.045(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.051(3) . ?
S1 C19 1.697(3) . ?
O1 N3 1.229(4) . ?
O2 N3 1.218(4) . ?
N1 C19 1.335(3) . ?
N1 C11 1.467(3) . ?
N2 C19 1.362(3) . ?
N2 C22 1.404(3) . ?
N3 C25 1.471(3) . ?
C1 C2 1.425(4) . ?
C1 C5 1.427(4) . ?
C1 C11 1.503(4) . ?
C2 C3 1.425(5) . ?
C2 C21 1.508(5) . ?
C3 C4 1.419(6) . ?
C4 C5 1.423(5) . ?
C6 C7 1.415(5) . ?
C6 C10 1.427(5) . ?
C7 C8 1.405(5) . ?
C8 C9 1.412(5) . ?
C9 C10 1.412(5) . ?
C11 C12 1.547(4) . ?
C12 C13 1.501(4) . ?
C13 C14 1.385(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.382(5) . ?
C15 C16 1.375(6) . ?
C16 C17 1.360(7) . ?
C17 C18 1.391(6) . ?
C22 C23 1.391(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.390(4) . ?
Fe2 C7A 2.027(4) . ?
Fe2 C1A 2.033(3) . ?
Fe2 C6A 2.035(4) . ?
Fe2 C3A 2.036(4) . ?
Fe2 C5A 2.037(3) . ?
Fe2 C10A 2.039(4) . ?
Fe2 C4A 2.039(4) . ?
Fe2 C9A 2.041(4) . ?
Fe2 C8A 2.046(4) . ?
Fe2 C2A 2.047(3) . ?
S1A C19A 1.691(3) . ?
O1A N3A 1.222(4) . ?
O2A N3A 1.220(4) . ?
N1A C19A 1.333(4) . ?
N1A C11A 1.466(4) . ?
N2A C19A 1.364(3) . ?
N2A C22A 1.410(3) . ?
N3A C25A 1.479(4) . ?
C1A C5A 1.426(4) . ?
C1A C2A 1.434(5) . ?
C1A C11A 1.489(4) . ?
C2A C3A 1.429(6) . ?
C2A C21A 1.479(6) . ?
C3A C4A 1.388(7) . ?
C4A C5A 1.408(6) . ?
C6A C10A 1.372(7) . ?
C6A C7A 1.412(7) . ?
C7A C8A 1.401(7) . ?
C8A C9A 1.416(6) . ?
C9A C10A 1.413(6) . ?
C11A C12A 1.537(5) . ?
C12A C13A 1.524(4) . ?
C13A C18A 1.360(5) . ?
C13A C14A 1.370(6) . ?
C14A C15A 1.400(5) . ?
C15A C16A 1.375(5) . ?
C16A C17A 1.354(6) . ?
C17A C18A 1.384(5) . ?
C22A C27A 1.394(4) . ?
C22A C23A 1.407(4) . ?
C23A C24A 1.388(4) . ?
C24A C25A 1.368(5) . ?
C25A C26A 1.374(4) . ?
C26A C27A 1.384(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1A 0.88 2.25 3.086(3) 158.3 1_554
N2 H2A S1A 0.88 2.52 3.344(2) 156.4 1_455
N1A H1AA O1 0.88 2.57 3.422(4) 161.8 1_556
N2A H2AA S1 0.88 2.54 3.326(2) 148.5 1_655
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
C9 Fe1 C1 C2 -126.21(19) . . . . ?
C3 Fe1 C1 C2 37.8(2) . . . . ?
C4 Fe1 C1 C2 81.8(2) . . . . ?
C7 Fe1 C1 C2 -46.7(3) . . . . ?
C8 Fe1 C1 C2 -82.6(2) . . . . ?
C10 Fe1 C1 C2 -166.81(19) . . . . ?
C5 Fe1 C1 C2 119.5(3) . . . . ?
C6 Fe1 C1 C2 158.2(7) . . . . ?
C9 Fe1 C1 C5 114.2(2) . . . . ?
C3 Fe1 C1 C5 -81.7(2) . . . . ?
C4 Fe1 C1 C5 -37.7(2) . . . . ?
C7 Fe1 C1 C5 -166.3(3) . . . . ?
C8 Fe1 C1 C5 157.9(2) . . . . ?
C2 Fe1 C1 C5 -119.5(3) . . . . ?
C10 Fe1 C1 C5 73.6(2) . . . . ?
C6 Fe1 C1 C5 38.6(9) . . . . ?
C9 Fe1 C1 C11 -8.0(3) . . . . ?
C3 Fe1 C1 C11 156.0(3) . . . . ?
C4 Fe1 C1 C11 -160.0(3) . . . . ?
C7 Fe1 C1 C11 71.4(4) . . . . ?
C8 Fe1 C1 C11 35.6(3) . . . . ?
C2 Fe1 C1 C11 118.2(3) . . . . ?
C10 Fe1 C1 C11 -48.6(3) . . . . ?
C5 Fe1 C1 C11 -122.3(3) . . . . ?
C6 Fe1 C1 C11 -83.7(8) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
C11 C1 C2 C3 170.5(3) . . . . ?
Fe1 C1 C2 C3 -59.0(2) . . . . ?
C5 C1 C2 C21 177.9(3) . . . . ?
C11 C1 C2 C21 -11.9(5) . . . . ?
Fe1 C1 C2 C21 118.7(3) . . . . ?
C5 C1 C2 Fe1 59.20(19) . . . . ?
C11 C1 C2 Fe1 -130.6(3) . . . . ?
C9 Fe1 C2 C3 -165.7(2) . . . . ?
C4 Fe1 C2 C3 37.7(2) . . . . ?
C7 Fe1 C2 C3 -85.0(2) . . . . ?
C8 Fe1 C2 C3 -127.1(2) . . . . ?
C1 Fe1 C2 C3 119.2(3) . . . . ?
C10 Fe1 C2 C3 172.4(6) . . . . ?
C5 Fe1 C2 C3 81.6(2) . . . . ?
C6 Fe1 C2 C3 -53.3(3) . . . . ?
C9 Fe1 C2 C1 75.1(2) . . . . ?
C3 Fe1 C2 C1 -119.2(3) . . . . ?
C4 Fe1 C2 C1 -81.52(19) . . . . ?
C7 Fe1 C2 C1 155.79(18) . . . . ?
C8 Fe1 C2 C1 113.72(18) . . . . ?
C10 Fe1 C2 C1 53.3(7) . . . . ?
C5 Fe1 C2 C1 -37.61(17) . . . . ?
C6 Fe1 C2 C1 -172.4(2) . . . . ?
C9 Fe1 C2 C21 -45.3(3) . . . . ?
C3 Fe1 C2 C21 120.4(3) . . . . ?
C4 Fe1 C2 C21 158.0(3) . . . . ?
C7 Fe1 C2 C21 35.3(3) . . . . ?
C8 Fe1 C2 C21 -6.7(3) . . . . ?
C1 Fe1 C2 C21 -120.5(3) . . . . ?
C10 Fe1 C2 C21 -67.2(7) . . . . ?
C5 Fe1 C2 C21 -158.1(3) . . . . ?
C6 Fe1 C2 C21 67.1(4) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C21 C2 C3 C4 -177.8(3) . . . . ?
Fe1 C2 C3 C4 -59.3(2) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C21 C2 C3 Fe1 -118.5(3) . . . . ?
C9 Fe1 C3 C4 168.0(5) . . . . ?
C7 Fe1 C3 C4 -130.2(2) . . . . ?
C8 Fe1 C3 C4 -169.3(2) . . . . ?
C1 Fe1 C3 C4 81.6(2) . . . . ?
C2 Fe1 C3 C4 119.4(3) . . . . ?
C10 Fe1 C3 C4 -57.2(4) . . . . ?
C5 Fe1 C3 C4 37.60(19) . . . . ?
C6 Fe1 C3 C4 -88.2(2) . . . . ?
C9 Fe1 C3 C2 48.6(6) . . . . ?
C4 Fe1 C3 C2 -119.4(3) . . . . ?
C7 Fe1 C3 C2 110.4(2) . . . . ?
C8 Fe1 C3 C2 71.3(2) . . . . ?
C1 Fe1 C3 C2 -37.77(18) . . . . ?
C10 Fe1 C3 C2 -176.6(3) . . . . ?
C5 Fe1 C3 C2 -81.8(2) . . . . ?
C6 Fe1 C3 C2 152.39(19) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
Fe1 C3 C4 C5 -59.5(2) . . . . ?
C2 C3 C4 Fe1 59.4(2) . . . . ?
C9 Fe1 C4 C3 -173.0(3) . . . . ?
C7 Fe1 C4 C3 68.1(3) . . . . ?
C8 Fe1 C4 C3 34.3(6) . . . . ?
C1 Fe1 C4 C3 -81.7(2) . . . . ?
C2 Fe1 C4 C3 -37.74(19) . . . . ?
C10 Fe1 C4 C3 152.4(2) . . . . ?
C5 Fe1 C4 C3 -119.5(3) . . . . ?
C6 Fe1 C4 C3 109.1(2) . . . . ?
C9 Fe1 C4 C5 -53.5(4) . . . . ?
C3 Fe1 C4 C5 119.5(3) . . . . ?
C7 Fe1 C4 C5 -172.4(2) . . . . ?
C8 Fe1 C4 C5 153.8(5) . . . . ?
C1 Fe1 C4 C5 37.80(19) . . . . ?
C2 Fe1 C4 C5 81.8(2) . . . . ?
C10 Fe1 C4 C5 -88.1(2) . . . . ?
C6 Fe1 C4 C5 -131.4(2) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
Fe1 C4 C5 C1 -59.0(2) . . . . ?
C3 C4 C5 Fe1 59.2(2) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
C11 C1 C5 C4 -170.1(3) . . . . ?
Fe1 C1 C5 C4 58.9(2) . . . . ?
C2 C1 C5 Fe1 -59.1(2) . . . . ?
C11 C1 C5 Fe1 131.0(3) . . . . ?
C9 Fe1 C5 C4 155.6(2) . . . . ?
C3 Fe1 C5 C4 -37.6(2) . . . . ?
C7 Fe1 C5 C4 27.9(8) . . . . ?
C8 Fe1 C5 C4 -165.4(3) . . . . ?
C1 Fe1 C5 C4 -119.2(3) . . . . ?
C2 Fe1 C5 C4 -81.6(2) . . . . ?
C10 Fe1 C5 C4 111.7(2) . . . . ?
C6 Fe1 C5 C4 69.4(3) . . . . ?
C9 Fe1 C5 C1 -85.1(2) . . . . ?
C3 Fe1 C5 C1 81.6(2) . . . . ?
C4 Fe1 C5 C1 119.2(3) . . . . ?
C7 Fe1 C5 C1 147.1(6) . . . . ?
C8 Fe1 C5 C1 -46.1(4) . . . . ?
C2 Fe1 C5 C1 37.58(17) . . . . ?
C10 Fe1 C5 C1 -129.11(19) . . . . ?
C6 Fe1 C5 C1 -171.3(2) . . . . ?
C9 Fe1 C6 C7 81.1(2) . . . . ?
C3 Fe1 C6 C7 -83.1(3) . . . . ?
C4 Fe1 C6 C7 -126.7(2) . . . . ?
C8 Fe1 C6 C7 37.3(2) . . . . ?
C1 Fe1 C6 C7 160.7(7) . . . . ?
C2 Fe1 C6 C7 -47.3(4) . . . . ?
C10 Fe1 C6 C7 119.1(3) . . . . ?
C5 Fe1 C6 C7 -166.8(2) . . . . ?
C9 Fe1 C6 C10 -37.9(2) . . . . ?
C3 Fe1 C6 C10 157.8(2) . . . . ?
C4 Fe1 C6 C10 114.3(2) . . . . ?
C7 Fe1 C6 C10 -119.1(3) . . . . ?
C8 Fe1 C6 C10 -81.8(2) . . . . ?
C1 Fe1 C6 C10 41.6(9) . . . . ?
C2 Fe1 C6 C10 -166.4(2) . . . . ?
C5 Fe1 C6 C10 74.1(3) . . . . ?
C10 C6 C7 C8 -0.5(4) . . . . ?
Fe1 C6 C7 C8 -59.6(2) . . . . ?
C10 C6 C7 Fe1 59.1(2) . . . . ?
C9 Fe1 C7 C8 37.9(2) . . . . ?
C3 Fe1 C7 C8 -127.8(2) . . . . ?
C4 Fe1 C7 C8 -166.8(2) . . . . ?
C1 Fe1 C7 C8 -53.5(4) . . . . ?
C2 Fe1 C7 C8 -85.2(2) . . . . ?
C10 Fe1 C7 C8 81.7(2) . . . . ?
C5 Fe1 C7 C8 170.5(6) . . . . ?
C6 Fe1 C7 C8 119.6(3) . . . . ?
C9 Fe1 C7 C6 -81.7(2) . . . . ?
C3 Fe1 C7 C6 112.6(2) . . . . ?
C4 Fe1 C7 C6 73.6(3) . . . . ?
C8 Fe1 C7 C6 -119.6(3) . . . . ?
C1 Fe1 C7 C6 -173.2(3) . . . . ?
C2 Fe1 C7 C6 155.2(2) . . . . ?
C10 Fe1 C7 C6 -37.9(2) . . . . ?
C5 Fe1 C7 C6 50.9(8) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
Fe1 C7 C8 C9 -59.4(2) . . . . ?
C6 C7 C8 Fe1 59.8(2) . . . . ?
C9 Fe1 C8 C7 -118.9(3) . . . . ?
C3 Fe1 C8 C7 70.0(3) . . . . ?
C4 Fe1 C8 C7 42.9(6) . . . . ?
C1 Fe1 C8 C7 152.5(2) . . . . ?
C2 Fe1 C8 C7 110.1(2) . . . . ?
C10 Fe1 C8 C7 -81.5(2) . . . . ?
C5 Fe1 C8 C7 -175.5(3) . . . . ?
C6 Fe1 C8 C7 -37.5(2) . . . . ?
C3 Fe1 C8 C9 -171.1(2) . . . . ?
C4 Fe1 C8 C9 161.8(5) . . . . ?
C7 Fe1 C8 C9 118.9(3) . . . . ?
C1 Fe1 C8 C9 -88.7(2) . . . . ?
C2 Fe1 C8 C9 -131.01(19) . . . . ?
C10 Fe1 C8 C9 37.4(2) . . . . ?
C5 Fe1 C8 C9 -56.6(4) . . . . ?
C6 Fe1 C8 C9 81.4(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
Fe1 C8 C9 C10 -59.6(2) . . . . ?
C7 C8 C9 Fe1 59.5(2) . . . . ?
C3 Fe1 C9 C8 28.8(6) . . . . ?
C4 Fe1 C9 C8 -169.2(3) . . . . ?
C7 Fe1 C9 C8 -37.7(2) . . . . ?
C1 Fe1 C9 C8 109.5(2) . . . . ?
C2 Fe1 C9 C8 67.4(2) . . . . ?
C10 Fe1 C9 C8 -119.7(3) . . . . ?
C5 Fe1 C9 C8 153.29(19) . . . . ?
C6 Fe1 C9 C8 -81.5(2) . . . . ?
C3 Fe1 C9 C10 148.5(5) . . . . ?
C4 Fe1 C9 C10 -49.5(4) . . . . ?
C7 Fe1 C9 C10 82.0(2) . . . . ?
C8 Fe1 C9 C10 119.7(3) . . . . ?
C1 Fe1 C9 C10 -130.8(2) . . . . ?
C2 Fe1 C9 C10 -172.91(19) . . . . ?
C5 Fe1 C9 C10 -87.0(2) . . . . ?
C6 Fe1 C9 C10 38.2(2) . . . . ?
C8 C9 C10 C6 -0.2(3) . . . . ?
Fe1 C9 C10 C6 -59.8(2) . . . . ?
C8 C9 C10 Fe1 59.5(2) . . . . ?
C7 C6 C10 C9 0.5(4) . . . . ?
Fe1 C6 C10 C9 59.4(2) . . . . ?
C7 C6 C10 Fe1 -59.0(2) . . . . ?
C3 Fe1 C10 C9 -163.5(3) . . . . ?
C4 Fe1 C10 C9 157.2(2) . . . . ?
C7 Fe1 C10 C9 -80.9(2) . . . . ?
C8 Fe1 C10 C9 -37.4(2) . . . . ?
C1 Fe1 C10 C9 70.7(2) . . . . ?
C2 Fe1 C10 C9 26.8(7) . . . . ?
C5 Fe1 C10 C9 112.9(2) . . . . ?
C6 Fe1 C10 C9 -118.6(3) . . . . ?
C9 Fe1 C10 C6 118.6(3) . . . . ?
C3 Fe1 C10 C6 -45.0(4) . . . . ?
C4 Fe1 C10 C6 -84.2(2) . . . . ?
C7 Fe1 C10 C6 37.7(2) . . . . ?
C8 Fe1 C10 C6 81.2(2) . . . . ?
C1 Fe1 C10 C6 -170.73(19) . . . . ?
C2 Fe1 C10 C6 145.4(6) . . . . ?
C5 Fe1 C10 C6 -128.5(2) . . . . ?
C19 N1 C11 C1 -105.1(3) . . . . ?
C19 N1 C11 C12 131.0(3) . . . . ?
C2 C1 C11 N1 131.7(3) . . . . ?
C5 C1 C11 N1 -59.9(4) . . . . ?
Fe1 C1 C11 N1 37.5(3) . . . . ?
C2 C1 C11 C12 -105.4(3) . . . . ?
C5 C1 C11 C12 63.0(4) . . . . ?
Fe1 C1 C11 C12 160.4(2) . . . . ?
N1 C11 C12 C13 -178.9(2) . . . . ?
C1 C11 C12 C13 54.9(3) . . . . ?
C11 C12 C13 C14 69.0(3) . . . . ?
C11 C12 C13 C18 -109.7(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
C12 C13 C18 C17 178.8(3) . . . . ?
C11 N1 C19 N2 -178.3(2) . . . . ?
C11 N1 C19 S1 2.3(4) . . . . ?
C22 N2 C19 N1 -10.5(4) . . . . ?
C22 N2 C19 S1 169.0(2) . . . . ?
C19 N2 C22 C23 -48.5(4) . . . . ?
C19 N2 C22 C27 135.8(3) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
N2 C22 C23 C24 -177.0(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C23 C24 C25 N3 -175.5(3) . . . . ?
O2 N3 C25 C24 -6.7(4) . . . . ?
O1 N3 C25 C24 170.3(3) . . . . ?
O2 N3 C25 C26 176.3(3) . . . . ?
O1 N3 C25 C26 -6.7(4) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
N3 C25 C26 C27 175.6(3) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
N2 C22 C27 C26 177.3(3) . . . . ?
C7A Fe2 C1A C5A -172(2) . . . . ?
C6A Fe2 C1A C5A 59.9(3) . . . . ?
C3A Fe2 C1A C5A -79.6(2) . . . . ?
C10A Fe2 C1A C5A 95.0(2) . . . . ?
C4A Fe2 C1A C5A -36.8(2) . . . . ?
C9A Fe2 C1A C5A 138.5(2) . . . . ?
C8A Fe2 C1A C5A 176.3(2) . . . . ?
C2A Fe2 C1A C5A -118.0(3) . . . . ?
C7A Fe2 C1A C2A -54(3) . . . . ?
C6A Fe2 C1A C2A 177.9(3) . . . . ?
C3A Fe2 C1A C2A 38.4(2) . . . . ?
C5A Fe2 C1A C2A 118.0(3) . . . . ?
C10A Fe2 C1A C2A -147.0(2) . . . . ?
C4A Fe2 C1A C2A 81.2(2) . . . . ?
C9A Fe2 C1A C2A -103.5(2) . . . . ?
C8A Fe2 C1A C2A -65.7(3) . . . . ?
C7A Fe2 C1A C11A 67(3) . . . . ?
C6A Fe2 C1A C11A -60.8(4) . . . . ?
C3A Fe2 C1A C11A 159.6(3) . . . . ?
C5A Fe2 C1A C11A -120.8(3) . . . . ?
C10A Fe2 C1A C11A -25.8(3) . . . . ?
C4A Fe2 C1A C11A -157.6(3) . . . . ?
C9A Fe2 C1A C11A 17.8(3) . . . . ?
C8A Fe2 C1A C11A 55.5(4) . . . . ?
C2A Fe2 C1A C11A 121.2(3) . . . . ?
C5A C1A C2A C3A 0.9(4) . . . . ?
C11A C1A C2A C3A 176.0(3) . . . . ?
Fe2 C1A C2A C3A -59.1(2) . . . . ?
C5A C1A C2A C21A -178.2(4) . . . . ?
C11A C1A C2A C21A -3.0(6) . . . . ?
Fe2 C1A C2A C21A 121.8(4) . . . . ?
C5A C1A C2A Fe2 60.0(2) . . . . ?
C11A C1A C2A Fe2 -124.9(3) . . . . ?
C7A Fe2 C2A C3A -66.3(4) . . . . ?
C1A Fe2 C2A C3A 118.2(3) . . . . ?
C6A Fe2 C2A C3A -39(3) . . . . ?
C5A Fe2 C2A C3A 79.7(3) . . . . ?
C10A Fe2 C2A C3A 175.3(3) . . . . ?
C4A Fe2 C2A C3A 36.2(3) . . . . ?
C9A Fe2 C2A C3A -148.2(3) . . . . ?
C8A Fe2 C2A C3A -104.4(3) . . . . ?
C7A Fe2 C2A C1A 175.5(2) . . . . ?
C6A Fe2 C2A C1A -157(3) . . . . ?
C3A Fe2 C2A C1A -118.2(3) . . . . ?
C5A Fe2 C2A C1A -38.50(19) . . . . ?
C10A Fe2 C2A C1A 57.1(3) . . . . ?
C4A Fe2 C2A C1A -82.0(2) . . . . ?
C9A Fe2 C2A C1A 93.6(2) . . . . ?
C8A Fe2 C2A C1A 137.4(2) . . . . ?
C7A Fe2 C2A C21A 54.1(5) . . . . ?
C1A Fe2 C2A C21A -121.3(5) . . . . ?
C6A Fe2 C2A C21A 82(3) . . . . ?
C3A Fe2 C2A C21A 120.4(5) . . . . ?
C5A Fe2 C2A C21A -159.8(4) . . . . ?
C10A Fe2 C2A C21A -64.2(5) . . . . ?
C4A Fe2 C2A C21A 156.6(4) . . . . ?
C9A Fe2 C2A C21A -27.8(4) . . . . ?
C8A Fe2 C2A C21A 16.0(4) . . . . ?
C1A C2A C3A C4A -0.1(4) . . . . ?
C21A C2A C3A C4A 179.0(4) . . . . ?
Fe2 C2A C3A C4A -59.1(3) . . . . ?
C1A C2A C3A Fe2 59.0(2) . . . . ?
C21A C2A C3A Fe2 -121.9(4) . . . . ?
C7A Fe2 C3A C4A -101.8(3) . . . . ?
C1A Fe2 C3A C4A 82.4(3) . . . . ?
C6A Fe2 C3A C4A -62.1(4) . . . . ?
C5A Fe2 C3A C4A 38.0(3) . . . . ?
C10A Fe2 C3A C4A -27(2) . . . . ?
C9A Fe2 C3A C4A 176.8(3) . . . . ?
C8A Fe2 C3A C4A -145.6(3) . . . . ?
C2A Fe2 C3A C4A 120.9(4) . . . . ?
C7A Fe2 C3A C2A 137.3(3) . . . . ?
C1A Fe2 C3A C2A -38.5(2) . . . . ?
C6A Fe2 C3A C2A 177.1(3) . . . . ?
C5A Fe2 C3A C2A -82.9(3) . . . . ?
C10A Fe2 C3A C2A -148(2) . . . . ?
C4A Fe2 C3A C2A -120.9(4) . . . . ?
C9A Fe2 C3A C2A 55.9(4) . . . . ?
C8A Fe2 C3A C2A 93.5(3) . . . . ?
C2A C3A C4A C5A -0.7(5) . . . . ?
Fe2 C3A C4A C5A -59.7(3) . . . . ?
C2A C3A C4A Fe2 58.9(3) . . . . ?
C7A Fe2 C4A C3A 95.5(3) . . . . ?
C1A Fe2 C4A C3A -81.5(3) . . . . ?
C6A Fe2 C4A C3A 139.5(3) . . . . ?
C5A Fe2 C4A C3A -118.8(4) . . . . ?
C10A Fe2 C4A C3A 176.6(3) . . . . ?
C9A Fe2 C4A C3A -156(2) . . . . ?
C8A Fe2 C4A C3A 59.1(4) . . . . ?
C2A Fe2 C4A C3A -37.2(2) . . . . ?
C7A Fe2 C4A C5A -145.7(3) . . . . ?
C1A Fe2 C4A C5A 37.3(2) . . . . ?
C6A Fe2 C4A C5A -101.7(3) . . . . ?
C3A Fe2 C4A C5A 118.8(4) . . . . ?
C10A Fe2 C4A C5A -64.6(3) . . . . ?
C9A Fe2 C4A C5A -37(2) . . . . ?
C8A Fe2 C4A C5A 178.0(3) . . . . ?
C2A Fe2 C4A C5A 81.6(2) . . . . ?
C3A C4A C5A C1A 1.3(4) . . . . ?
Fe2 C4A C5A C1A -58.5(2) . . . . ?
C3A C4A C5A Fe2 59.8(3) . . . . ?
C2A C1A C5A C4A -1.3(4) . . . . ?
C11A C1A C5A C4A -176.5(3) . . . . ?
Fe2 C1A C5A C4A 58.8(3) . . . . ?
C2A C1A C5A Fe2 -60.2(2) . . . . ?
C11A C1A C5A Fe2 124.7(3) . . . . ?
C7A Fe2 C5A C4A 58.7(4) . . . . ?
C1A Fe2 C5A C4A -120.4(3) . . . . ?
C6A Fe2 C5A C4A 95.1(3) . . . . ?
C3A Fe2 C5A C4A -37.4(3) . . . . ?
C10A Fe2 C5A C4A 137.5(3) . . . . ?
C9A Fe2 C5A C4A 176.0(3) . . . . ?
C8A Fe2 C5A C4A -162(2) . . . . ?
C2A Fe2 C5A C4A -81.8(3) . . . . ?
C7A Fe2 C5A C1A 179.1(3) . . . . ?
C6A Fe2 C5A C1A -144.5(2) . . . . ?
C3A Fe2 C5A C1A 83.0(2) . . . . ?
C10A Fe2 C5A C1A -102.1(2) . . . . ?
C4A Fe2 C5A C1A 120.4(3) . . . . ?
C9A Fe2 C5A C1A -63.5(3) . . . . ?
C8A Fe2 C5A C1A -41(2) . . . . ?
C2A Fe2 C5A C1A 38.63(19) . . . . ?
C7A Fe2 C6A C10A -118.9(4) . . . . ?
C1A Fe2 C6A C10A 56.4(4) . . . . ?
C3A Fe2 C6A C10A 175.2(3) . . . . ?
C5A Fe2 C6A C10A 94.5(3) . . . . ?
C4A Fe2 C6A C10A 138.1(3) . . . . ?
C9A Fe2 C6A C10A -37.4(3) . . . . ?
C8A Fe2 C6A C10A -81.4(3) . . . . ?
C2A Fe2 C6A C10A -148(3) . . . . ?
C1A Fe2 C6A C7A 175.3(3) . . . . ?
C3A Fe2 C6A C7A -65.8(4) . . . . ?
C5A Fe2 C6A C7A -146.6(3) . . . . ?
C10A Fe2 C6A C7A 118.9(4) . . . . ?
C4A Fe2 C6A C7A -103.0(3) . . . . ?
C9A Fe2 C6A C7A 81.5(3) . . . . ?
C8A Fe2 C6A C7A 37.5(3) . . . . ?
C2A Fe2 C6A C7A -29(3) . . . . ?
C10A C6A C7A C8A -0.2(5) . . . . ?
Fe2 C6A C7A C8A -60.4(3) . . . . ?
C10A C6A C7A Fe2 60.1(3) . . . . ?
C1A Fe2 C7A C8A -13(3) . . . . ?
C6A Fe2 C7A C8A 119.0(4) . . . . ?
C3A Fe2 C7A C8A -103.5(3) . . . . ?
C5A Fe2 C7A C8A 176.1(3) . . . . ?
C10A Fe2 C7A C8A 82.0(3) . . . . ?
C4A Fe2 C7A C8A -146.7(3) . . . . ?
C9A Fe2 C7A C8A 38.0(3) . . . . ?
C2A Fe2 C7A C8A -63.3(4) . . . . ?
C1A Fe2 C7A C6A -132(2) . . . . ?
C3A Fe2 C7A C6A 137.5(3) . . . . ?
C5A Fe2 C7A C6A 57.0(4) . . . . ?
C10A Fe2 C7A C6A -37.0(3) . . . . ?
C4A Fe2 C7A C6A 94.3(3) . . . . ?
C9A Fe2 C7A C6A -81.0(3) . . . . ?
C8A Fe2 C7A C6A -119.0(4) . . . . ?
C2A Fe2 C7A C6A 177.7(3) . . . . ?
C6A C7A C8A C9A 0.6(5) . . . . ?
Fe2 C7A C8A C9A -59.4(3) . . . . ?
C6A C7A C8A Fe2 60.0(3) . . . . ?
C1A Fe2 C8A C7A 178.8(3) . . . . ?
C6A Fe2 C8A C7A -37.9(3) . . . . ?
C3A Fe2 C8A C7A 94.5(3) . . . . ?
C5A Fe2 C8A C7A -143(2) . . . . ?
C10A Fe2 C8A C7A -80.6(3) . . . . ?
C4A Fe2 C8A C7A 57.2(4) . . . . ?
C9A Fe2 C8A C7A -118.8(4) . . . . ?
C2A Fe2 C8A C7A 138.9(3) . . . . ?
C7A Fe2 C8A C9A 118.8(4) . . . . ?
C1A Fe2 C8A C9A -62.5(3) . . . . ?
C6A Fe2 C8A C9A 80.8(3) . . . . ?
C3A Fe2 C8A C9A -146.8(3) . . . . ?
C5A Fe2 C8A C9A -24(3) . . . . ?
C10A Fe2 C8A C9A 38.2(3) . . . . ?
C4A Fe2 C8A C9A 176.0(3) . . . . ?
C2A Fe2 C8A C9A -102.4(3) . . . . ?
C7A C8A C9A C10A -0.8(4) . . . . ?
Fe2 C8A C9A C10A -59.9(3) . . . . ?
C7A C8A C9A Fe2 59.1(3) . . . . ?
C7A Fe2 C9A C10A 80.5(3) . . . . ?
C1A Fe2 C9A C10A -102.7(3) . . . . ?
C6A Fe2 C9A C10A 36.4(3) . . . . ?
C3A Fe2 C9A C10A 176.7(3) . . . . ?
C5A Fe2 C9A C10A -64.1(3) . . . . ?
C4A Fe2 C9A C10A -30(2) . . . . ?
C8A Fe2 C9A C10A 118.2(4) . . . . ?
C2A Fe2 C9A C10A -147.0(3) . . . . ?
C7A Fe2 C9A C8A -37.7(3) . . . . ?
C1A Fe2 C9A C8A 139.1(2) . . . . ?
C6A Fe2 C9A C8A -81.9(3) . . . . ?
C3A Fe2 C9A C8A 58.5(4) . . . . ?
C5A Fe2 C9A C8A 177.7(2) . . . . ?
C10A Fe2 C9A C8A -118.2(4) . . . . ?
C4A Fe2 C9A C8A -148(2) . . . . ?
C2A Fe2 C9A C8A 94.8(3) . . . . ?
C7A C6A C10A C9A -0.3(5) . . . . ?
Fe2 C6A C10A C9A 59.2(3) . . . . ?
C7A C6A C10A Fe2 -59.4(3) . . . . ?
C8A C9A C10A C6A 0.7(4) . . . . ?
Fe2 C9A C10A C6A -59.4(3) . . . . ?
C8A C9A C10A Fe2 60.0(3) . . . . ?
C7A Fe2 C10A C6A 38.2(3) . . . . ?
C1A Fe2 C10A C6A -146.0(3) . . . . ?
C3A Fe2 C10A C6A -39(2) . . . . ?
C5A Fe2 C10A C6A -101.7(3) . . . . ?
C4A Fe2 C10A C6A -63.1(4) . . . . ?
C9A Fe2 C10A C6A 120.2(4) . . . . ?
C8A Fe2 C10A C6A 81.9(3) . . . . ?
C2A Fe2 C10A C6A 177.1(3) . . . . ?
C7A Fe2 C10A C9A -81.9(3) . . . . ?
C1A Fe2 C10A C9A 93.9(3) . . . . ?
C6A Fe2 C10A C9A -120.2(4) . . . . ?
C3A Fe2 C10A C9A -158.7(19) . . . . ?
C5A Fe2 C10A C9A 138.1(3) . . . . ?
C4A Fe2 C10A C9A 176.7(3) . . . . ?
C8A Fe2 C10A C9A -38.2(3) . . . . ?
C2A Fe2 C10A C9A 57.0(4) . . . . ?
C19A N1A C11A C1A -136.1(3) . . . . ?
C19A N1A C11A C12A 100.0(4) . . . . ?
C5A C1A C11A N1A -46.8(4) . . . . ?
C2A C1A C11A N1A 138.9(3) . . . . ?
Fe2 C1A C11A N1A 45.7(4) . . . . ?
C5A C1A C11A C12A 74.5(4) . . . . ?
C2A C1A C11A C12A -99.7(4) . . . . ?
Fe2 C1A C11A C12A 167.1(2) . . . . ?
N1A C11A C12A C13A 179.2(3) . . . . ?
C1A C11A C12A C13A 55.6(4) . . . . ?
C11A C12A C13A C18A -103.0(4) . . . . ?
C11A C12A C13A C14A 76.0(5) . . . . ?
C18A C13A C14A C15A 1.2(7) . . . . ?
C12A C13A C14A C15A -177.8(4) . . . . ?
C13A C14A C15A C16A -1.3(8) . . . . ?
C14A C15A C16A C17A -0.1(7) . . . . ?
C15A C16A C17A C18A 1.6(7) . . . . ?
C14A C13A C18A C17A 0.2(6) . . . . ?
C12A C13A C18A C17A 179.3(4) . . . . ?
C16A C17A C18A C13A -1.6(6) . . . . ?
C11A N1A C19A N2A -165.8(3) . . . . ?
C11A N1A C19A S1A 16.7(5) . . . . ?
C22A N2A C19A N1A 16.6(5) . . . . ?
C22A N2A C19A S1A -165.7(2) . . . . ?
C19A N2A C22A C27A -150.0(3) . . . . ?
C19A N2A C22A C23A 33.7(5) . . . . ?
C27A C22A C23A C24A 2.8(4) . . . . ?
N2A C22A C23A C24A 178.9(3) . . . . ?
C22A C23A C24A C25A -1.1(4) . . . . ?
C23A C24A C25A C26A -1.6(5) . . . . ?
C23A C24A C25A N3A 179.0(3) . . . . ?
O2A N3A C25A C24A -3.1(4) . . . . ?
O1A N3A C25A C24A 178.1(3) . . . . ?
O2A N3A C25A C26A 177.5(3) . . . . ?
O1A N3A C25A C26A -1.4(4) . . . . ?
C24A C25A C26A C27A 2.5(4) . . . . ?
N3A C25A C26A C27A -178.0(3) . . . . ?
C25A C26A C27A C22A -0.7(4) . . . . ?
C23A C22A C27A C26A -1.9(4) . . . . ?
N2A C22A C27A C26A -178.2(3) . . . . ?
