#------------------------------------------------------------------------------
#$Date: 2025-10-29 23:56:04 +0100 (Wed 29 de Oct de 2025) $
#$Revision: 303092 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135128.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_7135128
loop_
_publ_author_name
'Li, Shiguang'
'Wang, Jiang'
'Lv, Ya'
'Chi, Yonggui Robin'
'Gan, Xiuhai'
'Wu, Xingxing'
_publ_section_title
;
 N-Heterocyclic Carbene-Catalyzed Asymmetric Synthesis of Bis-Ferrocene
 Derivatives bearing Two Stereogenic Planes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05636E
_journal_year                    2025
_chemical_formula_sum            'C46 H45 Cl2 Fe2 N O6 S4'
_chemical_formula_weight         1018.67
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-10-14 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6274(11)
_cell_length_b                   13.5606(15)
_cell_length_c                   31.507(3)
_cell_measurement_reflns_used    5871
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.853
_cell_measurement_theta_min      2.494
_cell_volume                     4540.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22288
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.654
_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   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                5527
_reflns_number_total             8006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc05636e2.cif
_cod_data_source_block           231010b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7135128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.46655(10) 0.31120(8) 0.05484(3) 0.0524(3) Uani 1 1 d . A .
Fe2 Fe 0.16242(12) 0.88155(8) 0.23764(3) 0.0590(3) Uani 1 1 d . B .
Cl1 Cl 0.5902(6) 0.6904(5) 0.2974(2) 0.206(2) Uani 1 1 d U . .
Cl2 Cl 0.6823(6) 0.8089(6) 0.2296(3) 0.254(3) Uani 1 1 d U . .
S1 S 0.1852(4) 0.04393(18) 0.06532(11) 0.1051(10) Uani 1 1 d U . .
S2 S 0.4488(3) 0.0471(2) 0.09400(11) 0.1059(10) Uani 1 1 d U . .
S3 S 0.0494(3) 1.10355(16) 0.17104(8) 0.0815(7) Uani 1 1 d U . .
S4 S -0.1850(3) 0.9939(3) 0.15845(14) 0.1253(13) Uani 1 1 d U . .
N1 N 0.2655(6) 0.6562(5) 0.0773(2) 0.0554(16) Uani 1 1 d . . .
H1 H 0.1862 0.6678 0.0756 0.066 Uiso 1 1 calc R . .
O1 O 0.1669(5) 0.4339(3) 0.07754(14) 0.0500(12) Uani 1 1 d . . .
O2 O 0.1599(7) 0.2996(4) 0.1158(2) 0.099(2) Uani 1 1 d . . .
O3 O 0.0204(5) 0.6571(3) 0.18413(14) 0.0479(11) Uani 1 1 d . . .
O4 O 0.0327(8) 0.7749(4) 0.13588(16) 0.082(2) Uani 1 1 d . . .
O5 O 0.2662(6) 0.6928(6) 0.01061(19) 0.091(2) Uani 1 1 d . . .
O6 O 0.4441(7) 0.6551(8) 0.0405(2) 0.130(3) Uani 1 1 d . . .
C1 C 0.3109(6) 0.6249(5) 0.1171(2) 0.0452(16) Uani 1 1 d . . .
C2 C 0.4310(7) 0.6472(6) 0.1302(3) 0.060(2) Uani 1 1 d . . .
H2 H 0.4845 0.6832 0.1127 0.072 Uiso 1 1 calc R . .
C3 C 0.4706(9) 0.6159(7) 0.1688(3) 0.070(2) Uani 1 1 d . . .
H3 H 0.5526 0.6301 0.1771 0.083 Uiso 1 1 calc R . .
C4 C 0.3951(10) 0.5644(7) 0.1961(3) 0.075(3) Uani 1 1 d . . .
H4 H 0.4241 0.5446 0.2226 0.090 Uiso 1 1 calc R . .
C5 C 0.2747(7) 0.5429(6) 0.1830(2) 0.0533(18) Uani 1 1 d . . .
H5 H 0.2215 0.5079 0.2010 0.064 Uiso 1 1 calc R . .
C6 C 0.2307(7) 0.5725(5) 0.1432(2) 0.0451(16) Uani 1 1 d . . .
C7 C 0.1011(7) 0.5472(5) 0.13172(19) 0.0405(15) Uani 1 1 d . . .
C8 C 0.0713(7) 0.4753(4) 0.1012(2) 0.0427(16) Uani 1 1 d . . .
C9 C -0.0503(9) 0.4476(5) 0.0936(2) 0.060(2) Uani 1 1 d . . .
H9 H -0.0675 0.3985 0.0739 0.072 Uiso 1 1 calc R . .
C10 C -0.1477(8) 0.4924(5) 0.1153(3) 0.059(2) Uani 1 1 d . . .
H10 H -0.2305 0.4744 0.1098 0.071 Uiso 1 1 calc R . .
C11 C -0.1221(7) 0.5628(5) 0.1446(2) 0.0530(18) Uani 1 1 d . . .
H11 H -0.1874 0.5930 0.1593 0.064 Uiso 1 1 calc R . .
C12 C -0.0006(7) 0.5891(4) 0.15232(19) 0.0430(17) Uani 1 1 d . . .
C13 C 0.1993(7) 0.3388(5) 0.0858(2) 0.0497(18) Uani 1 1 d . . .
C14 C 0.2799(7) 0.3004(5) 0.0530(2) 0.0515(17) Uani 1 1 d . A .
C15 C 0.3229(8) 0.3505(6) 0.0167(2) 0.0561(19) Uani 1 1 d . . .
H15 H 0.2995 0.4137 0.0084 0.067 Uiso 1 1 calc R . .
C16 C 0.4074(8) 0.2883(6) -0.0049(2) 0.059(2) Uani 1 1 d . . .
H16 H 0.4521 0.3042 -0.0293 0.071 Uiso 1 1 calc R . .
C17 C 0.4126(8) 0.1983(6) 0.0169(2) 0.061(2) Uani 1 1 d . A .
H17 H 0.4596 0.1435 0.0089 0.073 Uiso 1 1 calc R . .
C18 C 0.3359(8) 0.2043(5) 0.0525(2) 0.0551(18) Uani 1 1 d . . .
C19 C 0.6402(8) 0.3710(8) 0.0492(3) 0.077(3) Uani 1 1 d . . .
H19 H 0.6839 0.3811 0.0240 0.092 Uiso 1 1 calc R A .
C20 C 0.6436(7) 0.2860(8) 0.0744(3) 0.070(2) Uani 1 1 d . A .
H20 H 0.6910 0.2301 0.0683 0.084 Uiso 1 1 calc R . .
C21 C 0.5676(9) 0.2965(7) 0.1090(3) 0.077(3) Uani 1 1 d . . .
H21 H 0.5532 0.2501 0.1301 0.093 Uiso 1 1 calc R A .
C22 C 0.5141(8) 0.3938(7) 0.1062(3) 0.075(3) Uani 1 1 d . A .
H22 H 0.4592 0.4229 0.1254 0.090 Uiso 1 1 calc R . .
C23 C 0.5610(10) 0.4363(7) 0.0685(3) 0.077(3) Uani 1 1 d . A .
H23 H 0.5412 0.4988 0.0585 0.093 Uiso 1 1 calc R . .
C24 C 0.3093(10) 0.1225(6) 0.0839(3) 0.075(2) Uani 1 1 d U A .
H24 H 0.2827 0.1524 0.1108 0.090 Uiso 1 1 calc R . .
C25 C 0.264(2) -0.0438(14) 0.0441(8) 0.100(4) Uani 0.503(14) 1 d PDU A 1
H25A H 0.2087 -0.1002 0.0400 0.120 Uiso 0.503(14) 1 calc PR A 1
H25B H 0.2934 -0.0229 0.0164 0.120 Uiso 0.503(14) 1 calc PR A 1
C26 C 0.375(3) -0.074(2) 0.0711(9) 0.105(4) Uani 0.503(14) 1 d PDU A 1
H26A H 0.4363 -0.1094 0.0541 0.126 Uiso 0.503(14) 1 calc PR A 1
H26B H 0.3476 -0.1169 0.0940 0.126 Uiso 0.503(14) 1 calc PR A 1
C25' C 0.256(2) -0.0703(14) 0.0872(9) 0.100(4) Uani 0.497(14) 1 d PD A 2
H25C H 0.2253 -0.0811 0.1158 0.120 Uiso 0.497(14) 1 calc PR A 2
H25D H 0.2310 -0.1263 0.0700 0.120 Uiso 0.497(14) 1 calc PR A 2
C26' C 0.399(2) -0.062(2) 0.0877(10) 0.105(4) Uani 0.497(14) 1 d PD A 2
H26C H 0.4319 -0.0874 0.0611 0.126 Uiso 0.497(14) 1 calc PR A 2
H26D H 0.4319 -0.1029 0.1104 0.126 Uiso 0.497(14) 1 calc PR A 2
C27 C 0.0259(8) 0.7533(5) 0.1720(2) 0.0533(18) Uani 1 1 d . . .
C28 C 0.0177(9) 0.8185(5) 0.2083(2) 0.060(2) Uani 1 1 d . B .
C29 C 0.0030(7) 0.9236(5) 0.2071(3) 0.0539(19) Uani 1 1 d . . .
C30 C 0.0004(9) 0.9581(5) 0.2486(2) 0.063(2) Uani 1 1 d . B .
H30 H -0.0029 1.0240 0.2567 0.076 Uiso 1 1 calc R . .
C31 C 0.0035(8) 0.8759(6) 0.2764(2) 0.068(2) Uani 1 1 d . . .
H31 H -0.0031 0.8784 0.3058 0.081 Uiso 1 1 calc R B .
C32 C 0.0182(9) 0.7907(6) 0.2520(2) 0.066(2) Uani 1 1 d . B .
H32 H 0.0268 0.7269 0.2624 0.080 Uiso 1 1 calc R . .
C33 C 0.3220(11) 0.8406(10) 0.2090(4) 0.096(3) Uani 1 1 d . . .
H33 H 0.3277 0.8023 0.1845 0.115 Uiso 1 1 calc R B .
C34 C 0.3138(11) 0.9393(9) 0.2103(4) 0.094(3) Uani 1 1 d . B .
H34 H 0.3111 0.9807 0.1867 0.113 Uiso 1 1 calc R . .
C35 C 0.3099(11) 0.9703(10) 0.2527(4) 0.097(3) Uani 1 1 d . . .
H35 H 0.3067 1.0352 0.2622 0.116 Uiso 1 1 calc R B .
C36 C 0.3115(12) 0.8897(12) 0.2768(4) 0.113(4) Uani 1 1 d . B .
H36 H 0.3075 0.8880 0.3063 0.136 Uiso 1 1 calc R . .
C37 C 0.3204(11) 0.8063(10) 0.2494(4) 0.106(4) Uani 1 1 d . B .
H37 H 0.3244 0.7405 0.2577 0.127 Uiso 1 1 calc R . .
C38 C -0.0178(9) 0.9825(6) 0.1677(3) 0.068(2) Uani 1 1 d U B .
H38 H 0.0203 0.9477 0.1437 0.082 Uiso 1 1 calc R . .
C39 C -0.066(2) 1.1550(19) 0.1397(9) 0.096(4) Uani 0.561(17) 1 d PDU B 1
H39A H -0.0614 1.2264 0.1408 0.115 Uiso 0.561(17) 1 calc PR B 1
H39B H -0.0560 1.1342 0.1105 0.115 Uiso 0.561(17) 1 calc PR B 1
C40 C -0.1929(18) 1.1195(16) 0.1572(8) 0.109(4) Uani 0.561(17) 1 d PDU B 1
H40A H -0.2611 1.1410 0.1389 0.131 Uiso 0.561(17) 1 calc PR B 1
H40B H -0.2069 1.1456 0.1855 0.131 Uiso 0.561(17) 1 calc PR B 1
C41 C 0.3323(8) 0.6696(6) 0.0423(3) 0.059(2) Uani 1 1 d . . .
C42 C 0.3176(11) 0.7044(10) -0.0326(3) 0.097(3) Uani 1 1 d U . .
C43 C 0.3794(16) 0.6071(11) -0.0462(4) 0.141(4) Uani 1 1 d U . .
H43A H 0.4656 0.6065 -0.0372 0.211 Uiso 1 1 calc R . .
H43B H 0.3757 0.6011 -0.0765 0.211 Uiso 1 1 calc R . .
H43C H 0.3354 0.5529 -0.0334 0.211 Uiso 1 1 calc R . .
C44 C 0.2114(15) 0.7367(14) -0.0594(4) 0.150(4) Uani 1 1 d U . .
H44A H 0.1448 0.6890 -0.0577 0.226 Uiso 1 1 calc R . .
H44B H 0.2390 0.7428 -0.0883 0.226 Uiso 1 1 calc R . .
H44C H 0.1812 0.7994 -0.0495 0.226 Uiso 1 1 calc R . .
C45 C 0.4165(14) 0.7873(10) -0.0339(4) 0.124(4) Uani 1 1 d U . .
H45A H 0.3839 0.8446 -0.0198 0.186 Uiso 1 1 calc R . .
H45B H 0.4357 0.8032 -0.0628 0.186 Uiso 1 1 calc R . .
H45C H 0.4916 0.7657 -0.0197 0.186 Uiso 1 1 calc R . .
C46 C 0.6776(17) 0.7747(12) 0.2859(6) 0.160(5) Uani 1 1 d U . .
H46A H 0.7621 0.7571 0.2948 0.192 Uiso 1 1 calc R . .
H46B H 0.6527 0.8323 0.3022 0.192 Uiso 1 1 calc R . .
C39' C -0.096(3) 1.173(2) 0.1497(12) 0.096(4) Uani 0.439(17) 1 d PD B 2
H39C H -0.1494 1.1955 0.1727 0.115 Uiso 0.439(17) 1 calc PR B 2
H39D H -0.0718 1.2286 0.1323 0.115 Uiso 0.439(17) 1 calc PR B 2
C40' C -0.162(3) 1.0941(17) 0.1233(10) 0.109(4) Uani 0.439(17) 1 d PD B 2
H40C H -0.1102 1.0746 0.0994 0.131 Uiso 0.439(17) 1 calc PR B 2
H40D H -0.2420 1.1183 0.1127 0.131 Uiso 0.439(17) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C14 Fe1 C16 69.5(3) . . ?
C14 Fe1 C18 42.0(3) . . ?
C16 Fe1 C18 68.8(3) . . ?
C14 Fe1 C20 158.4(4) . . ?
C16 Fe1 C20 123.6(3) . . ?
C18 Fe1 C20 122.4(4) . . ?
C14 Fe1 C15 41.1(3) . . ?
C16 Fe1 C15 40.9(3) . . ?
C18 Fe1 C15 69.2(3) . . ?
C20 Fe1 C15 159.6(4) . . ?
C14 Fe1 C23 124.4(4) . . ?
C16 Fe1 C23 119.1(4) . . ?
C18 Fe1 C23 163.4(4) . . ?
C20 Fe1 C23 67.1(4) . . ?
C15 Fe1 C23 106.4(4) . . ?
C14 Fe1 C19 159.4(4) . . ?
C16 Fe1 C19 105.4(4) . . ?
C18 Fe1 C19 156.4(4) . . ?
C20 Fe1 C19 40.6(4) . . ?
C15 Fe1 C19 122.2(4) . . ?
C23 Fe1 C19 39.5(4) . . ?
C14 Fe1 C21 123.1(4) . . ?
C16 Fe1 C21 160.0(4) . . ?
C18 Fe1 C21 109.1(4) . . ?
C20 Fe1 C21 39.5(3) . . ?
C15 Fe1 C21 158.5(4) . . ?
C23 Fe1 C21 68.8(4) . . ?
C19 Fe1 C21 68.2(4) . . ?
C14 Fe1 C17 69.2(3) . . ?
C16 Fe1 C17 40.7(3) . . ?
C18 Fe1 C17 40.3(3) . . ?
C20 Fe1 C17 108.5(3) . . ?
C15 Fe1 C17 68.5(3) . . ?
C23 Fe1 C17 154.5(4) . . ?
C19 Fe1 C17 120.6(4) . . ?
C21 Fe1 C17 124.9(4) . . ?
C14 Fe1 C22 108.2(3) . . ?
C16 Fe1 C22 155.4(4) . . ?
C18 Fe1 C22 126.8(4) . . ?
C20 Fe1 C22 67.5(3) . . ?
C15 Fe1 C22 121.2(3) . . ?
C23 Fe1 C22 40.7(4) . . ?
C19 Fe1 C22 67.8(4) . . ?
C21 Fe1 C22 41.6(4) . . ?
C17 Fe1 C22 163.2(4) . . ?
C34 Fe2 C28 126.5(4) . . ?
C34 Fe2 C33 39.4(5) . . ?
C28 Fe2 C33 109.1(4) . . ?
C34 Fe2 C37 66.5(6) . . ?
C28 Fe2 C37 121.1(5) . . ?
C33 Fe2 C37 39.7(5) . . ?
C34 Fe2 C36 66.9(6) . . ?
C28 Fe2 C36 156.7(5) . . ?
C33 Fe2 C36 68.0(5) . . ?
C37 Fe2 C36 41.7(5) . . ?
C34 Fe2 C32 162.5(4) . . ?
C28 Fe2 C32 41.8(3) . . ?
C33 Fe2 C32 125.2(4) . . ?
C37 Fe2 C32 106.5(5) . . ?
C36 Fe2 C32 119.6(5) . . ?
C34 Fe2 C29 111.1(4) . . ?
C28 Fe2 C29 41.8(3) . . ?
C33 Fe2 C29 124.9(4) . . ?
C37 Fe2 C29 158.8(4) . . ?
C36 Fe2 C29 158.9(5) . . ?
C32 Fe2 C29 69.1(3) . . ?
C34 Fe2 C35 40.8(4) . . ?
C28 Fe2 C35 163.7(5) . . ?
C33 Fe2 C35 67.4(5) . . ?
C37 Fe2 C35 67.2(5) . . ?
C36 Fe2 C35 38.5(5) . . ?
C32 Fe2 C35 153.5(4) . . ?
C29 Fe2 C35 126.0(5) . . ?
C34 Fe2 C30 123.8(4) . . ?
C28 Fe2 C30 69.2(3) . . ?
C33 Fe2 C30 159.0(4) . . ?
C37 Fe2 C30 159.6(5) . . ?
C36 Fe2 C30 122.2(5) . . ?
C32 Fe2 C30 68.4(3) . . ?
C29 Fe2 C30 39.9(3) . . ?
C35 Fe2 C30 108.1(4) . . ?
C34 Fe2 C31 157.6(4) . . ?
C28 Fe2 C31 68.3(3) . . ?
C33 Fe2 C31 160.2(5) . . ?
C37 Fe2 C31 123.5(5) . . ?
C36 Fe2 C31 106.2(5) . . ?
C32 Fe2 C31 39.8(3) . . ?
C29 Fe2 C31 67.2(3) . . ?
C35 Fe2 C31 120.6(4) . . ?
C30 Fe2 C31 40.2(3) . . ?
C25 S1 C24 101.3(9) . . ?
C25 S1 C25' 47.4(10) . . ?
C24 S1 C25' 94.4(8) . . ?
C26' S2 C24 103.4(10) . . ?
C26' S2 C26 15.4(17) . . ?
C24 S2 C26 94.7(8) . . ?
C39 S3 C38 93.1(9) . . ?
C39 S3 C39' 14.6(14) . . ?
C38 S3 C39' 96.1(9) . . ?
C40 S4 C40' 39.2(10) . . ?
C40 S4 C38 97.9(7) . . ?
C40' S4 C38 91.7(10) . . ?
C41 N1 C1 126.8(7) . . ?
C41 N1 H1 116.6 . . ?
C1 N1 H1 116.6 . . ?
C13 O1 C8 118.0(5) . . ?
C27 O3 C12 116.3(5) . . ?
C41 O5 C42 123.4(7) . . ?
C2 C1 C6 120.5(7) . . ?
C2 C1 N1 121.2(7) . . ?
C6 C1 N1 118.2(6) . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 122.8(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 117.7(8) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.4(7) . . ?
C1 C6 C7 123.7(6) . . ?
C5 C6 C7 117.9(6) . . ?
C12 C7 C8 115.5(6) . . ?
C12 C7 C6 121.5(6) . . ?
C8 C7 C6 122.9(6) . . ?
C9 C8 O1 119.4(6) . . ?
C9 C8 C7 121.5(7) . . ?
O1 C8 C7 119.1(6) . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 O3 117.3(6) . . ?
C11 C12 C7 123.3(6) . . ?
O3 C12 C7 119.3(6) . . ?
O2 C13 O1 119.8(7) . . ?
O2 C13 C14 129.3(7) . . ?
O1 C13 C14 110.9(6) . . ?
C15 C14 C18 107.2(7) . . ?
C15 C14 C13 127.0(6) . . ?
C18 C14 C13 125.8(7) . . ?
C15 C14 Fe1 70.4(5) . . ?
C18 C14 Fe1 69.7(4) . . ?
C13 C14 Fe1 123.1(5) . . ?
C14 C15 C16 108.1(7) . . ?
C14 C15 Fe1 68.5(4) . . ?
C16 C15 Fe1 69.3(5) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Fe1 C15 H15 127.9 . . ?
C17 C16 C15 108.1(7) . . ?
C17 C16 Fe1 70.3(4) . . ?
C15 C16 Fe1 69.8(4) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 125.5 . . ?
C18 C17 C16 108.7(7) . . ?
C18 C17 Fe1 69.2(4) . . ?
C16 C17 Fe1 69.0(4) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe1 C17 H17 127.8 . . ?
C17 C18 C14 107.9(7) . . ?
C17 C18 C24 126.5(7) . . ?
C14 C18 C24 125.5(7) . . ?
C17 C18 Fe1 70.5(5) . . ?
C14 C18 Fe1 68.3(4) . . ?
C24 C18 Fe1 129.3(6) . . ?
C23 C19 C20 107.4(9) . . ?
C23 C19 Fe1 70.0(5) . . ?
C20 C19 Fe1 69.1(5) . . ?
C23 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
Fe1 C19 H19 126.1 . . ?
C21 C20 C19 110.5(9) . . ?
C21 C20 Fe1 70.9(5) . . ?
C19 C20 Fe1 70.3(5) . . ?
C21 C20 H20 124.7 . . ?
C19 C20 H20 124.7 . . ?
Fe1 C20 H20 125.7 . . ?
C20 C21 C22 106.3(9) . . ?
C20 C21 Fe1 69.6(5) . . ?
C22 C21 Fe1 69.4(5) . . ?
C20 C21 H21 126.8 . . ?
C22 C21 H21 126.8 . . ?
Fe1 C21 H21 125.7 . . ?
C23 C22 C21 106.6(8) . . ?
C23 C22 Fe1 69.1(5) . . ?
C21 C22 Fe1 69.0(5) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
Fe1 C22 H22 126.7 . . ?
C19 C23 C22 109.1(9) . . ?
C19 C23 Fe1 70.5(5) . . ?
C22 C23 Fe1 70.1(5) . . ?
C19 C23 H23 125.4 . . ?
C22 C23 H23 125.4 . . ?
Fe1 C23 H23 125.5 . . ?
C18 C24 S1 111.0(7) . . ?
C18 C24 S2 111.9(7) . . ?
S1 C24 S2 108.7(4) . . ?
C18 C24 H24 108.4 . . ?
S1 C24 H24 108.4 . . ?
S2 C24 H24 108.4 . . ?
C26 C25 S1 111.9(17) . . ?
C26 C25 H25A 109.2 . . ?
S1 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
S1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 S2 106.9(18) . . ?
C25 C26 H26A 110.3 . . ?
S2 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
S2 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C26' C25' S1 110.2(18) . . ?
C26' C25' H25C 109.6 . . ?
S1 C25' H25C 109.6 . . ?
C26' C25' H25D 109.6 . . ?
S1 C25' H25D 109.6 . . ?
H25C C25' H25D 108.1 . . ?
C25' C26' S2 113.8(18) . . ?
C25' C26' H26C 108.8 . . ?
S2 C26' H26C 108.8 . . ?
C25' C26' H26D 108.8 . . ?
S2 C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
O4 C27 O3 120.9(6) . . ?
O4 C27 C28 127.9(7) . . ?
O3 C27 C28 111.2(6) . . ?
C32 C28 C29 106.7(7) . . ?
C32 C28 C27 126.9(7) . . ?
C29 C28 C27 126.4(7) . . ?
C32 C28 Fe2 70.2(5) . . ?
C29 C28 Fe2 70.6(5) . . ?
C27 C28 Fe2 125.7(6) . . ?
C30 C29 C28 108.3(7) . . ?
C30 C29 C38 126.8(7) . . ?
C28 C29 C38 124.7(7) . . ?
C30 C29 Fe2 70.5(5) . . ?
C28 C29 Fe2 67.5(5) . . ?
C38 C29 Fe2 131.9(6) . . ?
C29 C30 C31 108.5(6) . . ?
C29 C30 Fe2 69.7(5) . . ?
C31 C30 Fe2 71.7(5) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 H30 125.8 . . ?
Fe2 C30 H30 124.5 . . ?
C32 C31 C30 108.2(7) . . ?
C32 C31 Fe2 67.5(5) . . ?
C30 C31 Fe2 68.2(5) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe2 C31 H31 130.0 . . ?
C31 C32 C28 108.2(7) . . ?
C31 C32 Fe2 72.8(5) . . ?
C28 C32 Fe2 68.0(5) . . ?
C31 C32 H32 125.9 . . ?
C28 C32 H32 125.9 . . ?
Fe2 C32 H32 124.9 . . ?
C34 C33 C37 108.2(12) . . ?
C34 C33 Fe2 69.8(7) . . ?
C37 C33 Fe2 70.2(7) . . ?
C34 C33 H33 125.9 . . ?
C37 C33 H33 125.9 . . ?
Fe2 C33 H33 125.8 . . ?
C33 C34 C35 109.3(12) . . ?
C33 C34 Fe2 70.9(8) . . ?
C35 C34 Fe2 71.4(7) . . ?
C33 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
Fe2 C34 H34 124.0 . . ?
C36 C35 C34 107.3(11) . . ?
C36 C35 Fe2 69.9(7) . . ?
C34 C35 Fe2 67.9(7) . . ?
C36 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
Fe2 C35 H35 127.4 . . ?
C35 C36 C37 107.8(12) . . ?
C35 C36 Fe2 71.6(7) . . ?
C37 C36 Fe2 68.7(6) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Fe2 C36 H36 125.2 . . ?
C33 C37 C36 107.3(12) . . ?
C33 C37 Fe2 70.2(7) . . ?
C36 C37 Fe2 69.6(6) . . ?
C33 C37 H37 126.3 . . ?
C36 C37 H37 126.3 . . ?
Fe2 C37 H37 125.5 . . ?
C29 C38 S3 112.4(6) . . ?
C29 C38 S4 108.9(6) . . ?
S3 C38 S4 108.8(4) . . ?
C29 C38 H38 108.9 . . ?
S3 C38 H38 108.9 . . ?
S4 C38 H38 108.9 . . ?
C40 C39 S3 107.1(17) . . ?
C40 C39 H39A 110.3 . . ?
S3 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
S3 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 S4 106.2(17) . . ?
C39 C40 H40A 110.5 . . ?
S4 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
S4 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O6 C41 O5 123.5(8) . . ?
O6 C41 N1 123.0(8) . . ?
O5 C41 N1 113.3(7) . . ?
C44 C42 O5 106.0(9) . . ?
C44 C42 C43 115.1(13) . . ?
O5 C42 C43 108.9(9) . . ?
C44 C42 C45 106.9(11) . . ?
O5 C42 C45 110.7(9) . . ?
C43 C42 C45 109.2(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl1 C46 Cl2 116.0(11) . . ?
Cl1 C46 H46A 108.3 . . ?
Cl2 C46 H46A 108.3 . . ?
Cl1 C46 H46B 108.3 . . ?
Cl2 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C40' C39' S3 103(2) . . ?
C40' C39' H39C 111.2 . . ?
S3 C39' H39C 111.2 . . ?
C40' C39' H39D 111.2 . . ?
S3 C39' H39D 111.2 . . ?
H39C C39' H39D 109.2 . . ?
C39' C40' S4 105(2) . . ?
C39' C40' H40C 110.7 . . ?
S4 C40' H40C 110.7 . . ?
C39' C40' H40D 110.7 . . ?
S4 C40' H40D 110.7 . . ?
H40C C40' H40D 108.8 . . ?
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 C14 1.990(7) . ?
Fe1 C16 2.007(7) . ?
Fe1 C18 2.009(8) . ?
Fe1 C20 2.009(8) . ?
Fe1 C15 2.014(8) . ?
Fe1 C23 2.018(9) . ?
Fe1 C19 2.024(9) . ?
Fe1 C21 2.025(9) . ?
Fe1 C17 2.025(8) . ?
Fe1 C22 2.031(8) . ?
Fe2 C34 1.986(12) . ?
Fe2 C28 1.988(9) . ?
Fe2 C33 2.000(12) . ?
Fe2 C37 2.000(11) . ?
Fe2 C36 2.012(11) . ?
Fe2 C32 2.018(9) . ?
Fe2 C29 2.030(8) . ?
Fe2 C35 2.032(11) . ?
Fe2 C30 2.040(9) . ?
Fe2 C31 2.086(8) . ?
Cl1 C46 1.516(13) . ?
Cl2 C46 1.835(17) . ?
S1 C25 1.60(2) . ?
S1 C24 1.794(10) . ?
S1 C25' 1.85(2) . ?
S2 C26' 1.58(3) . ?
S2 C24 1.828(10) . ?
S2 C26 1.96(3) . ?
S3 C39 1.72(3) . ?
S3 C38 1.793(9) . ?
S3 C39' 1.93(4) . ?
S4 C40 1.71(2) . ?
S4 C40' 1.77(3) . ?
S4 C38 1.807(10) . ?
N1 C41 1.325(10) . ?
N1 C1 1.408(9) . ?
N1 H1 0.8600 . ?
O1 C13 1.361(8) . ?
O1 C8 1.378(8) . ?
O2 C13 1.163(9) . ?
O3 C27 1.360(8) . ?
O3 C12 1.380(7) . ?
O4 C27 1.178(8) . ?
O5 C41 1.261(10) . ?
O5 C42 1.476(10) . ?
O6 C41 1.206(10) . ?
C1 C2 1.375(10) . ?
C1 C6 1.381(10) . ?
C2 C3 1.357(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.464(10) . ?
C7 C12 1.383(10) . ?
C7 C8 1.406(9) . ?
C8 C9 1.366(11) . ?
C9 C10 1.381(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(10) . ?
C11 H11 0.9300 . ?
C13 C14 1.439(10) . ?
C14 C15 1.407(10) . ?
C14 C18 1.432(10) . ?
C15 C16 1.407(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(11) . ?
C17 H17 0.9300 . ?
C18 C24 1.514(11) . ?
C19 C23 1.365(13) . ?
C19 C20 1.398(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.439(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9800 . ?
C25 C26 1.516(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25' C26' 1.527(10) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27 C28 1.448(10) . ?
C28 C32 1.428(10) . ?
C28 C29 1.434(10) . ?
C29 C30 1.388(11) . ?
C29 C38 1.494(12) . ?
C30 C31 1.418(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.342(16) . ?
C33 C37 1.357(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.401(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.333(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.426(17) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9800 . ?
C39 C40 1.532(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C44 1.475(17) . ?
C42 C43 1.534(18) . ?
C42 C45 1.539(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C39' C40' 1.522(10) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
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
C41 N1 C1 C2 30.7(11) . . . . ?
C41 N1 C1 C6 -150.4(7) . . . . ?
C6 C1 C2 C3 0.9(11) . . . . ?
N1 C1 C2 C3 179.7(7) . . . . ?
C1 C2 C3 C4 -1.4(13) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C2 C1 C6 C5 0.0(10) . . . . ?
N1 C1 C6 C5 -178.8(6) . . . . ?
C2 C1 C6 C7 179.1(7) . . . . ?
N1 C1 C6 C7 0.3(10) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C7 -179.6(7) . . . . ?
C1 C6 C7 C12 -111.5(8) . . . . ?
C5 C6 C7 C12 67.6(9) . . . . ?
C1 C6 C7 C8 72.3(9) . . . . ?
C5 C6 C7 C8 -108.6(8) . . . . ?
C13 O1 C8 C9 -73.5(9) . . . . ?
C13 O1 C8 C7 108.3(7) . . . . ?
C12 C7 C8 C9 -1.8(10) . . . . ?
C6 C7 C8 C9 174.6(7) . . . . ?
C12 C7 C8 O1 176.4(5) . . . . ?
C6 C7 C8 O1 -7.2(10) . . . . ?
O1 C8 C9 C10 -176.2(7) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
C8 C9 C10 C11 -1.1(12) . . . . ?
C9 C10 C11 C12 0.3(12) . . . . ?
C10 C11 C12 O3 -176.5(6) . . . . ?
C10 C11 C12 C7 -0.2(11) . . . . ?
C27 O3 C12 C11 -92.8(8) . . . . ?
C27 O3 C12 C7 90.8(8) . . . . ?
C8 C7 C12 C11 0.9(10) . . . . ?
C6 C7 C12 C11 -175.5(7) . . . . ?
C8 C7 C12 O3 177.1(5) . . . . ?
C6 C7 C12 O3 0.6(9) . . . . ?
C8 O1 C13 O2 -11.0(11) . . . . ?
C8 O1 C13 C14 167.6(6) . . . . ?
O2 C13 C14 C15 178.5(9) . . . . ?
O1 C13 C14 C15 0.1(11) . . . . ?
O2 C13 C14 C18 -4.4(14) . . . . ?
O1 C13 C14 C18 177.2(7) . . . . ?
O2 C13 C14 Fe1 -92.1(11) . . . . ?
O1 C13 C14 Fe1 89.5(7) . . . . ?
C16 Fe1 C14 C15 -37.1(4) . . . . ?
C18 Fe1 C14 C15 -117.7(6) . . . . ?
C20 Fe1 C14 C15 -168.5(8) . . . . ?
C23 Fe1 C14 C15 74.8(6) . . . . ?
C19 Fe1 C14 C15 42.0(12) . . . . ?
C21 Fe1 C14 C15 160.4(5) . . . . ?
C17 Fe1 C14 C15 -80.7(5) . . . . ?
C22 Fe1 C14 C15 116.9(5) . . . . ?
C16 Fe1 C14 C18 80.6(5) . . . . ?
C20 Fe1 C14 C18 -50.8(10) . . . . ?
C15 Fe1 C14 C18 117.7(6) . . . . ?
C23 Fe1 C14 C18 -167.5(5) . . . . ?
C19 Fe1 C14 C18 159.7(10) . . . . ?
C21 Fe1 C14 C18 -81.9(5) . . . . ?
C17 Fe1 C14 C18 37.0(4) . . . . ?
C22 Fe1 C14 C18 -125.3(5) . . . . ?
C16 Fe1 C14 C13 -159.1(7) . . . . ?
C18 Fe1 C14 C13 120.2(8) . . . . ?
C20 Fe1 C14 C13 69.4(11) . . . . ?
C15 Fe1 C14 C13 -122.0(8) . . . . ?
C23 Fe1 C14 C13 -47.3(8) . . . . ?
C19 Fe1 C14 C13 -80.1(13) . . . . ?
C21 Fe1 C14 C13 38.3(8) . . . . ?
C17 Fe1 C14 C13 157.2(7) . . . . ?
C22 Fe1 C14 C13 -5.1(7) . . . . ?
C18 C14 C15 C16 -2.3(9) . . . . ?
C13 C14 C15 C16 175.2(7) . . . . ?
Fe1 C14 C15 C16 58.0(5) . . . . ?
C18 C14 C15 Fe1 -60.3(5) . . . . ?
C13 C14 C15 Fe1 117.2(7) . . . . ?
C16 Fe1 C15 C14 120.5(6) . . . . ?
C18 Fe1 C15 C14 39.3(4) . . . . ?
C20 Fe1 C15 C14 167.9(9) . . . . ?
C23 Fe1 C15 C14 -123.8(5) . . . . ?
C19 Fe1 C15 C14 -163.9(5) . . . . ?
C21 Fe1 C15 C14 -50.1(11) . . . . ?
C17 Fe1 C15 C14 82.6(5) . . . . ?
C22 Fe1 C15 C14 -82.0(5) . . . . ?
C14 Fe1 C15 C16 -120.5(6) . . . . ?
C18 Fe1 C15 C16 -81.2(5) . . . . ?
C20 Fe1 C15 C16 47.4(11) . . . . ?
C23 Fe1 C15 C16 115.7(5) . . . . ?
C19 Fe1 C15 C16 75.7(6) . . . . ?
C21 Fe1 C15 C16 -170.5(9) . . . . ?
C17 Fe1 C15 C16 -37.9(5) . . . . ?
C22 Fe1 C15 C16 157.5(5) . . . . ?
C14 C15 C16 C17 2.6(9) . . . . ?
Fe1 C15 C16 C17 60.2(6) . . . . ?
C14 C15 C16 Fe1 -57.6(5) . . . . ?
C14 Fe1 C16 C17 -81.6(5) . . . . ?
C18 Fe1 C16 C17 -36.5(5) . . . . ?
C20 Fe1 C16 C17 79.1(6) . . . . ?
C15 Fe1 C16 C17 -118.9(7) . . . . ?
C23 Fe1 C16 C17 159.6(5) . . . . ?
C19 Fe1 C16 C17 119.4(5) . . . . ?
C21 Fe1 C16 C17 51.0(12) . . . . ?
C22 Fe1 C16 C17 -170.5(8) . . . . ?
C14 Fe1 C16 C15 37.3(4) . . . . ?
C18 Fe1 C16 C15 82.3(5) . . . . ?
C20 Fe1 C16 C15 -162.1(5) . . . . ?
C23 Fe1 C16 C15 -81.5(6) . . . . ?
C19 Fe1 C16 C15 -121.8(5) . . . . ?
C21 Fe1 C16 C15 169.8(10) . . . . ?
C17 Fe1 C16 C15 118.9(7) . . . . ?
C22 Fe1 C16 C15 -51.7(10) . . . . ?
C15 C16 C17 C18 -2.0(9) . . . . ?
Fe1 C16 C17 C18 57.9(6) . . . . ?
C15 C16 C17 Fe1 -59.8(5) . . . . ?
C14 Fe1 C17 C18 -38.6(5) . . . . ?
C16 Fe1 C17 C18 -120.9(7) . . . . ?
C20 Fe1 C17 C18 118.7(5) . . . . ?
C15 Fe1 C17 C18 -82.8(5) . . . . ?
C23 Fe1 C17 C18 -165.9(8) . . . . ?
C19 Fe1 C17 C18 161.5(5) . . . . ?
C21 Fe1 C17 C18 78.0(6) . . . . ?
C22 Fe1 C17 C18 45.4(14) . . . . ?
C14 Fe1 C17 C16 82.3(5) . . . . ?
C18 Fe1 C17 C16 120.9(7) . . . . ?
C20 Fe1 C17 C16 -120.5(5) . . . . ?
C15 Fe1 C17 C16 38.1(5) . . . . ?
C23 Fe1 C17 C16 -45.0(10) . . . . ?
C19 Fe1 C17 C16 -77.6(6) . . . . ?
C21 Fe1 C17 C16 -161.1(5) . . . . ?
C22 Fe1 C17 C16 166.3(11) . . . . ?
C16 C17 C18 C14 0.5(9) . . . . ?
Fe1 C17 C18 C14 58.3(5) . . . . ?
C16 C17 C18 C24 177.2(8) . . . . ?
Fe1 C17 C18 C24 -125.0(9) . . . . ?
C16 C17 C18 Fe1 -57.7(6) . . . . ?
C15 C14 C18 C17 1.1(9) . . . . ?
C13 C14 C18 C17 -176.5(7) . . . . ?
Fe1 C14 C18 C17 -59.6(6) . . . . ?
C15 C14 C18 C24 -175.6(8) . . . . ?
C13 C14 C18 C24 6.8(12) . . . . ?
Fe1 C14 C18 C24 123.6(8) . . . . ?
C15 C14 C18 Fe1 60.7(5) . . . . ?
C13 C14 C18 Fe1 -116.8(7) . . . . ?
C14 Fe1 C18 C17 119.4(6) . . . . ?
C16 Fe1 C18 C17 36.9(5) . . . . ?
C20 Fe1 C18 C17 -80.3(6) . . . . ?
C15 Fe1 C18 C17 80.9(5) . . . . ?
C23 Fe1 C18 C17 158.4(12) . . . . ?
C19 Fe1 C18 C17 -42.9(11) . . . . ?
C21 Fe1 C18 C17 -122.0(5) . . . . ?
C22 Fe1 C18 C17 -165.1(5) . . . . ?
C16 Fe1 C18 C14 -82.5(5) . . . . ?
C20 Fe1 C18 C14 160.3(5) . . . . ?
C15 Fe1 C18 C14 -38.5(4) . . . . ?
C23 Fe1 C18 C14 39.0(14) . . . . ?
C19 Fe1 C18 C14 -162.3(9) . . . . ?
C21 Fe1 C18 C14 118.6(5) . . . . ?
C17 Fe1 C18 C14 -119.4(6) . . . . ?
C22 Fe1 C18 C14 75.5(6) . . . . ?
C14 Fe1 C18 C24 -118.9(9) . . . . ?
C16 Fe1 C18 C24 158.6(8) . . . . ?
C20 Fe1 C18 C24 41.4(8) . . . . ?
C15 Fe1 C18 C24 -157.4(8) . . . . ?
C23 Fe1 C18 C24 -79.9(15) . . . . ?
C19 Fe1 C18 C24 78.8(11) . . . . ?
C21 Fe1 C18 C24 -0.2(8) . . . . ?
C17 Fe1 C18 C24 121.7(9) . . . . ?
C22 Fe1 C18 C24 -43.4(9) . . . . ?
C14 Fe1 C19 C23 44.8(13) . . . . ?
C16 Fe1 C19 C23 117.3(6) . . . . ?
C18 Fe1 C19 C23 -170.6(8) . . . . ?
C20 Fe1 C19 C23 -118.6(8) . . . . ?
C15 Fe1 C19 C23 76.1(7) . . . . ?
C21 Fe1 C19 C23 -82.7(6) . . . . ?
C17 Fe1 C19 C23 158.6(6) . . . . ?
C22 Fe1 C19 C23 -37.7(6) . . . . ?
C14 Fe1 C19 C20 163.3(9) . . . . ?
C16 Fe1 C19 C20 -124.1(5) . . . . ?
C18 Fe1 C19 C20 -52.1(11) . . . . ?
C15 Fe1 C19 C20 -165.3(5) . . . . ?
C23 Fe1 C19 C20 118.6(8) . . . . ?
C21 Fe1 C19 C20 35.9(5) . . . . ?
C17 Fe1 C19 C20 -82.8(6) . . . . ?
C22 Fe1 C19 C20 80.9(6) . . . . ?
C23 C19 C20 C21 0.3(10) . . . . ?
Fe1 C19 C20 C21 -59.6(6) . . . . ?
C23 C19 C20 Fe1 59.9(6) . . . . ?
C14 Fe1 C20 C21 -42.8(12) . . . . ?
C16 Fe1 C20 C21 -165.4(6) . . . . ?
C18 Fe1 C20 C21 -80.7(7) . . . . ?
C15 Fe1 C20 C21 159.2(9) . . . . ?
C23 Fe1 C20 C21 84.0(6) . . . . ?
C19 Fe1 C20 C21 121.3(9) . . . . ?
C17 Fe1 C20 C21 -122.9(6) . . . . ?
C22 Fe1 C20 C21 39.6(6) . . . . ?
C14 Fe1 C20 C19 -164.1(8) . . . . ?
C16 Fe1 C20 C19 73.4(7) . . . . ?
C18 Fe1 C20 C19 158.0(5) . . . . ?
C15 Fe1 C20 C19 37.9(12) . . . . ?
C23 Fe1 C20 C19 -37.3(6) . . . . ?
C21 Fe1 C20 C19 -121.3(9) . . . . ?
C17 Fe1 C20 C19 115.8(6) . . . . ?
C22 Fe1 C20 C19 -81.6(6) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
Fe1 C20 C21 C22 -60.0(6) . . . . ?
C19 C20 C21 Fe1 59.2(6) . . . . ?
C14 Fe1 C21 C20 162.7(6) . . . . ?
C16 Fe1 C21 C20 38.1(14) . . . . ?
C18 Fe1 C21 C20 118.2(6) . . . . ?
C15 Fe1 C21 C20 -160.3(9) . . . . ?
C23 Fe1 C21 C20 -79.3(7) . . . . ?
C19 Fe1 C21 C20 -36.8(6) . . . . ?
C17 Fe1 C21 C20 76.2(7) . . . . ?
C22 Fe1 C21 C20 -117.4(9) . . . . ?
C14 Fe1 C21 C22 -80.0(6) . . . . ?
C16 Fe1 C21 C22 155.4(10) . . . . ?
C18 Fe1 C21 C22 -124.5(6) . . . . ?
C20 Fe1 C21 C22 117.4(9) . . . . ?
C15 Fe1 C21 C22 -43.0(12) . . . . ?
C23 Fe1 C21 C22 38.0(6) . . . . ?
C19 Fe1 C21 C22 80.6(6) . . . . ?
C17 Fe1 C21 C22 -166.4(5) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
Fe1 C21 C22 C23 -59.1(6) . . . . ?
C20 C21 C22 Fe1 60.2(6) . . . . ?
C14 Fe1 C22 C23 -122.0(6) . . . . ?
C16 Fe1 C22 C23 -41.7(11) . . . . ?
C18 Fe1 C22 C23 -164.9(6) . . . . ?
C20 Fe1 C22 C23 80.6(6) . . . . ?
C15 Fe1 C22 C23 -78.7(6) . . . . ?
C19 Fe1 C22 C23 36.6(6) . . . . ?
C21 Fe1 C22 C23 118.3(8) . . . . ?
C17 Fe1 C22 C23 160.0(11) . . . . ?
C14 Fe1 C22 C21 119.7(6) . . . . ?
C16 Fe1 C22 C21 -160.1(8) . . . . ?
C18 Fe1 C22 C21 76.8(6) . . . . ?
C20 Fe1 C22 C21 -37.7(6) . . . . ?
C15 Fe1 C22 C21 163.0(5) . . . . ?
C23 Fe1 C22 C21 -118.3(8) . . . . ?
C19 Fe1 C22 C21 -81.8(6) . . . . ?
C17 Fe1 C22 C21 41.6(14) . . . . ?
C20 C19 C23 C22 0.4(10) . . . . ?
Fe1 C19 C23 C22 59.7(6) . . . . ?
C20 C19 C23 Fe1 -59.3(6) . . . . ?
C21 C22 C23 C19 -0.9(10) . . . . ?
Fe1 C22 C23 C19 -59.9(6) . . . . ?
C21 C22 C23 Fe1 59.0(6) . . . . ?
C14 Fe1 C23 C19 -162.6(6) . . . . ?
C16 Fe1 C23 C19 -78.6(7) . . . . ?
C18 Fe1 C23 C19 166.8(11) . . . . ?
C20 Fe1 C23 C19 38.3(6) . . . . ?
C15 Fe1 C23 C19 -121.1(6) . . . . ?
C21 Fe1 C23 C19 81.1(6) . . . . ?
C17 Fe1 C23 C19 -46.8(11) . . . . ?
C22 Fe1 C23 C19 119.9(9) . . . . ?
C14 Fe1 C23 C22 77.6(6) . . . . ?
C16 Fe1 C23 C22 161.5(5) . . . . ?
C18 Fe1 C23 C22 46.9(15) . . . . ?
C20 Fe1 C23 C22 -81.6(6) . . . . ?
C15 Fe1 C23 C22 119.0(5) . . . . ?
C19 Fe1 C23 C22 -119.9(9) . . . . ?
C21 Fe1 C23 C22 -38.8(5) . . . . ?
C17 Fe1 C23 C22 -166.7(7) . . . . ?
C17 C18 C24 S1 -83.8(10) . . . . ?
C14 C18 C24 S1 92.3(8) . . . . ?
Fe1 C18 C24 S1 -177.8(4) . . . . ?
C17 C18 C24 S2 37.7(11) . . . . ?
C14 C18 C24 S2 -146.1(7) . . . . ?
Fe1 C18 C24 S2 -56.3(8) . . . . ?
C25 S1 C24 C18 96.5(10) . . . . ?
C25' S1 C24 C18 143.9(10) . . . . ?
C25 S1 C24 S2 -26.9(10) . . . . ?
C25' S1 C24 S2 20.5(9) . . . . ?
C26' S2 C24 C18 -129.8(13) . . . . ?
C26 S2 C24 C18 -116.9(11) . . . . ?
C26' S2 C24 S1 -6.9(13) . . . . ?
C26 S2 C24 S1 6.0(11) . . . . ?
C24 S1 C25 C26 43(2) . . . . ?
C25' S1 C25 C26 -43(2) . . . . ?
S1 C25 C26 S2 -40(2) . . . . ?
C26' S2 C26 C25 143(6) . . . . ?
C24 S2 C26 C25 18(2) . . . . ?
C25 S1 C25' C26' 71(2) . . . . ?
C24 S1 C25' C26' -30(2) . . . . ?
S1 C25' C26' S2 31(3) . . . . ?
C24 S2 C26' C25' -15(3) . . . . ?
C26 S2 C26' C25' -72(5) . . . . ?
C12 O3 C27 O4 -11.7(12) . . . . ?
C12 O3 C27 C28 166.2(7) . . . . ?
O4 C27 C28 C32 -175.4(10) . . . . ?
O3 C27 C28 C32 6.9(13) . . . . ?
O4 C27 C28 C29 7.0(17) . . . . ?
O3 C27 C28 C29 -170.8(8) . . . . ?
O4 C27 C28 Fe2 -84.3(11) . . . . ?
O3 C27 C28 Fe2 97.9(8) . . . . ?
C34 Fe2 C28 C32 162.2(6) . . . . ?
C33 Fe2 C28 C32 121.9(6) . . . . ?
C37 Fe2 C28 C32 79.9(7) . . . . ?
C36 Fe2 C28 C32 43.5(14) . . . . ?
C29 Fe2 C28 C32 -116.7(7) . . . . ?
C35 Fe2 C28 C32 -163.6(14) . . . . ?
C30 Fe2 C28 C32 -80.4(5) . . . . ?
C31 Fe2 C28 C32 -37.2(5) . . . . ?
C34 Fe2 C28 C29 -81.1(7) . . . . ?
C33 Fe2 C28 C29 -121.4(6) . . . . ?
C37 Fe2 C28 C29 -163.4(6) . . . . ?
C36 Fe2 C28 C29 160.2(11) . . . . ?
C32 Fe2 C28 C29 116.7(7) . . . . ?
C35 Fe2 C28 C29 -46.9(16) . . . . ?
C30 Fe2 C28 C29 36.3(5) . . . . ?
C31 Fe2 C28 C29 79.5(5) . . . . ?
C34 Fe2 C28 C27 40.4(8) . . . . ?
C33 Fe2 C28 C27 0.0(7) . . . . ?
C37 Fe2 C28 C27 -42.0(8) . . . . ?
C36 Fe2 C28 C27 -78.3(14) . . . . ?
C32 Fe2 C28 C27 -121.9(8) . . . . ?
C29 Fe2 C28 C27 121.4(8) . . . . ?
C35 Fe2 C28 C27 74.6(16) . . . . ?
C30 Fe2 C28 C27 157.7(7) . . . . ?
C31 Fe2 C28 C27 -159.0(7) . . . . ?
C32 C28 C29 C30 2.5(10) . . . . ?
C27 C28 C29 C30 -179.5(9) . . . . ?
Fe2 C28 C29 C30 -58.9(6) . . . . ?
C32 C28 C29 C38 -172.3(8) . . . . ?
C27 C28 C29 C38 5.7(14) . . . . ?
Fe2 C28 C29 C38 126.3(8) . . . . ?
C32 C28 C29 Fe2 61.4(7) . . . . ?
C27 C28 C29 Fe2 -120.6(10) . . . . ?
C34 Fe2 C29 C30 -117.9(6) . . . . ?
C28 Fe2 C29 C30 120.4(7) . . . . ?
C33 Fe2 C29 C30 -160.1(6) . . . . ?
C37 Fe2 C29 C30 162.8(12) . . . . ?
C36 Fe2 C29 C30 -37.7(16) . . . . ?
C32 Fe2 C29 C30 80.9(5) . . . . ?
C35 Fe2 C29 C30 -74.2(7) . . . . ?
C31 Fe2 C29 C30 37.9(5) . . . . ?
C34 Fe2 C29 C28 121.6(6) . . . . ?
C33 Fe2 C29 C28 79.5(6) . . . . ?
C37 Fe2 C29 C28 42.3(14) . . . . ?
C36 Fe2 C29 C28 -158.2(14) . . . . ?
C32 Fe2 C29 C28 -39.6(5) . . . . ?
C35 Fe2 C29 C28 165.4(6) . . . . ?
C30 Fe2 C29 C28 -120.4(7) . . . . ?
C31 Fe2 C29 C28 -82.5(5) . . . . ?
C34 Fe2 C29 C38 4.5(8) . . . . ?
C28 Fe2 C29 C38 -117.2(9) . . . . ?
C33 Fe2 C29 C38 -37.7(9) . . . . ?
C37 Fe2 C29 C38 -74.8(15) . . . . ?
C36 Fe2 C29 C38 84.7(16) . . . . ?
C32 Fe2 C29 C38 -156.7(8) . . . . ?
C35 Fe2 C29 C38 48.2(9) . . . . ?
C30 Fe2 C29 C38 122.4(9) . . . . ?
C31 Fe2 C29 C38 160.4(8) . . . . ?
C28 C29 C30 C31 -4.4(11) . . . . ?
C38 C29 C30 C31 170.3(8) . . . . ?
Fe2 C29 C30 C31 -61.5(7) . . . . ?
C28 C29 C30 Fe2 57.1(6) . . . . ?
C38 C29 C30 Fe2 -128.3(9) . . . . ?
C34 Fe2 C30 C29 82.7(6) . . . . ?
C28 Fe2 C30 C29 -38.0(5) . . . . ?
C33 Fe2 C30 C29 51.1(13) . . . . ?
C37 Fe2 C30 C29 -162.1(12) . . . . ?
C36 Fe2 C30 C29 164.9(7) . . . . ?
C32 Fe2 C30 C29 -82.9(5) . . . . ?
C35 Fe2 C30 C29 125.0(6) . . . . ?
C31 Fe2 C30 C29 -118.6(7) . . . . ?
C34 Fe2 C30 C31 -158.6(6) . . . . ?
C28 Fe2 C30 C31 80.7(5) . . . . ?
C33 Fe2 C30 C31 169.7(11) . . . . ?
C37 Fe2 C30 C31 -43.5(14) . . . . ?
C36 Fe2 C30 C31 -76.5(8) . . . . ?
C32 Fe2 C30 C31 35.7(5) . . . . ?
C29 Fe2 C30 C31 118.6(7) . . . . ?
C35 Fe2 C30 C31 -116.4(6) . . . . ?
C29 C30 C31 C32 4.6(11) . . . . ?
Fe2 C30 C31 C32 -55.6(7) . . . . ?
C29 C30 C31 Fe2 60.2(6) . . . . ?
C34 Fe2 C31 C32 174.5(11) . . . . ?
C28 Fe2 C31 C32 39.0(5) . . . . ?
C33 Fe2 C31 C32 -47.1(14) . . . . ?
C37 Fe2 C31 C32 -74.8(7) . . . . ?
C36 Fe2 C31 C32 -117.0(7) . . . . ?
C29 Fe2 C31 C32 84.3(5) . . . . ?
C35 Fe2 C31 C32 -156.2(6) . . . . ?
C30 Fe2 C31 C32 122.0(7) . . . . ?
C34 Fe2 C31 C30 52.5(13) . . . . ?
C28 Fe2 C31 C30 -83.0(5) . . . . ?
C33 Fe2 C31 C30 -169.1(11) . . . . ?
C37 Fe2 C31 C30 163.3(6) . . . . ?
C36 Fe2 C31 C30 121.0(6) . . . . ?
C32 Fe2 C31 C30 -122.0(7) . . . . ?
C29 Fe2 C31 C30 -37.6(5) . . . . ?
C35 Fe2 C31 C30 81.8(7) . . . . ?
C30 C31 C32 C28 -3.0(11) . . . . ?
Fe2 C31 C32 C28 -59.0(7) . . . . ?
C30 C31 C32 Fe2 56.0(7) . . . . ?
C29 C28 C32 C31 0.4(11) . . . . ?
C27 C28 C32 C31 -177.6(9) . . . . ?
Fe2 C28 C32 C31 62.0(7) . . . . ?
C29 C28 C32 Fe2 -61.6(6) . . . . ?
C27 C28 C32 Fe2 120.4(10) . . . . ?
C34 Fe2 C32 C31 -173.0(14) . . . . ?
C28 Fe2 C32 C31 -118.6(7) . . . . ?
C33 Fe2 C32 C31 162.3(6) . . . . ?
C37 Fe2 C32 C31 123.0(6) . . . . ?
C36 Fe2 C32 C31 79.7(7) . . . . ?
C29 Fe2 C32 C31 -79.0(5) . . . . ?
C35 Fe2 C32 C31 51.2(11) . . . . ?
C30 Fe2 C32 C31 -36.1(5) . . . . ?
C34 Fe2 C32 C28 -54.4(16) . . . . ?
C33 Fe2 C32 C28 -79.1(7) . . . . ?
C37 Fe2 C32 C28 -118.4(6) . . . . ?
C36 Fe2 C32 C28 -161.7(6) . . . . ?
C29 Fe2 C32 C28 39.6(5) . . . . ?
C35 Fe2 C32 C28 169.8(9) . . . . ?
C30 Fe2 C32 C28 82.5(5) . . . . ?
C31 Fe2 C32 C28 118.6(7) . . . . ?
C28 Fe2 C33 C34 124.8(7) . . . . ?
C37 Fe2 C33 C34 -119.2(11) . . . . ?
C36 Fe2 C33 C34 -79.9(9) . . . . ?
C32 Fe2 C33 C34 168.6(7) . . . . ?
C29 Fe2 C33 C34 80.9(8) . . . . ?
C35 Fe2 C33 C34 -38.2(8) . . . . ?
C30 Fe2 C33 C34 43.4(15) . . . . ?
C31 Fe2 C33 C34 -156.5(10) . . . . ?
C34 Fe2 C33 C37 119.2(11) . . . . ?
C28 Fe2 C33 C37 -116.0(8) . . . . ?
C36 Fe2 C33 C37 39.2(8) . . . . ?
C32 Fe2 C33 C37 -72.3(9) . . . . ?
C29 Fe2 C33 C37 -159.9(7) . . . . ?
C35 Fe2 C33 C37 81.0(8) . . . . ?
C30 Fe2 C33 C37 162.6(10) . . . . ?
C31 Fe2 C33 C37 -37.3(16) . . . . ?
C37 C33 C34 C35 1.5(16) . . . . ?
Fe2 C33 C34 C35 61.3(9) . . . . ?
C37 C33 C34 Fe2 -59.9(10) . . . . ?
C28 Fe2 C34 C33 -74.9(9) . . . . ?
C37 Fe2 C34 C33 37.4(8) . . . . ?
C36 Fe2 C34 C33 83.0(9) . . . . ?
C32 Fe2 C34 C33 -32.5(19) . . . . ?
C29 Fe2 C34 C33 -119.8(7) . . . . ?
C35 Fe2 C34 C33 119.1(12) . . . . ?
C30 Fe2 C34 C33 -162.7(7) . . . . ?
C31 Fe2 C34 C33 159.2(9) . . . . ?
C28 Fe2 C34 C35 166.1(7) . . . . ?
C33 Fe2 C34 C35 -119.1(12) . . . . ?
C37 Fe2 C34 C35 -81.7(8) . . . . ?
C36 Fe2 C34 C35 -36.1(7) . . . . ?
C32 Fe2 C34 C35 -151.6(13) . . . . ?
C29 Fe2 C34 C35 121.2(7) . . . . ?
C30 Fe2 C34 C35 78.2(9) . . . . ?
C31 Fe2 C34 C35 40.1(15) . . . . ?
C33 C34 C35 C36 -2.0(16) . . . . ?
Fe2 C34 C35 C36 59.0(10) . . . . ?
C33 C34 C35 Fe2 -61.0(9) . . . . ?
C34 Fe2 C35 C36 -119.4(12) . . . . ?
C28 Fe2 C35 C36 -163.1(13) . . . . ?
C33 Fe2 C35 C36 -82.5(9) . . . . ?
C37 Fe2 C35 C36 -39.4(8) . . . . ?
C32 Fe2 C35 C36 41.8(14) . . . . ?
C29 Fe2 C35 C36 159.9(7) . . . . ?
C30 Fe2 C35 C36 119.4(8) . . . . ?
C31 Fe2 C35 C36 77.2(9) . . . . ?
C28 Fe2 C35 C34 -43.7(18) . . . . ?
C33 Fe2 C35 C34 36.9(8) . . . . ?
C37 Fe2 C35 C34 80.0(8) . . . . ?
C36 Fe2 C35 C34 119.4(12) . . . . ?
C32 Fe2 C35 C34 161.2(9) . . . . ?
C29 Fe2 C35 C34 -80.7(8) . . . . ?
C30 Fe2 C35 C34 -121.2(7) . . . . ?
C31 Fe2 C35 C34 -163.4(7) . . . . ?
C34 C35 C36 C37 1.7(15) . . . . ?
Fe2 C35 C36 C37 59.4(8) . . . . ?
C34 C35 C36 Fe2 -57.7(9) . . . . ?
C34 Fe2 C36 C35 38.2(8) . . . . ?
C28 Fe2 C36 C35 168.2(9) . . . . ?
C33 Fe2 C36 C35 81.0(9) . . . . ?
C37 Fe2 C36 C35 118.4(12) . . . . ?
C32 Fe2 C36 C35 -160.0(7) . . . . ?
C29 Fe2 C36 C35 -50.6(18) . . . . ?
C30 Fe2 C36 C35 -78.3(9) . . . . ?
C31 Fe2 C36 C35 -119.1(8) . . . . ?
C34 Fe2 C36 C37 -80.1(9) . . . . ?
C28 Fe2 C36 C37 49.8(17) . . . . ?
C33 Fe2 C36 C37 -37.4(8) . . . . ?
C32 Fe2 C36 C37 81.6(9) . . . . ?
C29 Fe2 C36 C37 -169.0(11) . . . . ?
C35 Fe2 C36 C37 -118.4(12) . . . . ?
C30 Fe2 C36 C37 163.4(7) . . . . ?
C31 Fe2 C36 C37 122.6(8) . . . . ?
C34 C33 C37 C36 -0.4(16) . . . . ?
Fe2 C33 C37 C36 -60.0(9) . . . . ?
C34 C33 C37 Fe2 59.6(10) . . . . ?
C35 C36 C37 C33 -0.9(15) . . . . ?
Fe2 C36 C37 C33 60.3(9) . . . . ?
C35 C36 C37 Fe2 -61.2(9) . . . . ?
C34 Fe2 C37 C33 -37.1(7) . . . . ?
C28 Fe2 C37 C33 82.5(8) . . . . ?
C36 Fe2 C37 C33 -118.1(12) . . . . ?
C32 Fe2 C37 C33 125.7(7) . . . . ?
C29 Fe2 C37 C33 50.9(16) . . . . ?
C35 Fe2 C37 C33 -81.7(8) . . . . ?
C30 Fe2 C37 C33 -162.1(11) . . . . ?
C31 Fe2 C37 C33 165.8(7) . . . . ?
C34 Fe2 C37 C36 81.0(9) . . . . ?
C28 Fe2 C37 C36 -159.3(8) . . . . ?
C33 Fe2 C37 C36 118.1(12) . . . . ?
C32 Fe2 C37 C36 -116.2(9) . . . . ?
C29 Fe2 C37 C36 169.1(11) . . . . ?
C35 Fe2 C37 C36 36.5(8) . . . . ?
C30 Fe2 C37 C36 -43.9(17) . . . . ?
C31 Fe2 C37 C36 -76.1(10) . . . . ?
C30 C29 C38 S3 37.7(11) . . . . ?
C28 C29 C38 S3 -148.4(7) . . . . ?
Fe2 C29 C38 S3 -58.6(9) . . . . ?
C30 C29 C38 S4 -83.0(10) . . . . ?
C28 C29 C38 S4 90.8(9) . . . . ?
Fe2 C29 C38 S4 -179.4(5) . . . . ?
C39 S3 C38 C29 -147.5(10) . . . . ?
C39' S3 C38 C29 -133.1(12) . . . . ?
C39 S3 C38 S4 -26.7(9) . . . . ?
C39' S3 C38 S4 -12.3(12) . . . . ?
C40 S4 C38 C29 123.5(10) . . . . ?
C40' S4 C38 C29 162.3(11) . . . . ?
C40 S4 C38 S3 0.5(11) . . . . ?
C40' S4 C38 S3 39.4(11) . . . . ?
C38 S3 C39 C40 48.6(19) . . . . ?
C39' S3 C39 C40 -54(5) . . . . ?
S3 C39 C40 S4 -54(2) . . . . ?
C40' S4 C40 C39 -52(2) . . . . ?
C38 S4 C40 C39 30.7(19) . . . . ?
C42 O5 C41 O6 0.5(16) . . . . ?
C42 O5 C41 N1 -175.3(9) . . . . ?
C1 N1 C41 O6 0.5(15) . . . . ?
C1 N1 C41 O5 176.4(7) . . . . ?
C41 O5 C42 C44 -177.1(11) . . . . ?
C41 O5 C42 C43 58.6(15) . . . . ?
C41 O5 C42 C45 -61.5(13) . . . . ?
C39 S3 C39' C40' 54(5) . . . . ?
C38 S3 C39' C40' -25(3) . . . . ?
S3 C39' C40' S4 55(3) . . . . ?
C40 S4 C40' C39' 41(2) . . . . ?
C38 S4 C40' C39' -60(2) . . . . ?
