#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001354.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_7001354
loop_
_publ_author_name
'Drexler, Cailin'
'Milne, Mark'
'Morgan, Erin'
'Jennings, Michael'
'Kraatz, H.-B.'
_publ_section_title
;
 Synthesis and characterization of new ferrocene peptide conjugates
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4370
_journal_page_last               4378
_journal_paper_doi               10.1039/b817670a
_journal_year                    2009
_chemical_formula_moiety         'C30 H32 Fe2 N2 O6, 2(C H Cl3)'
_chemical_formula_sum            'C32 H34 Cl6 Fe2 N2 O6'
_chemical_formula_weight         867.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.088(9)
_cell_angle_beta                 93.489(12)
_cell_angle_gamma                111.889(12)
_cell_formula_units_Z            2
_cell_length_a                   10.2795(17)
_cell_length_b                   11.959(2)
_cell_length_c                   16.064(3)
_cell_measurement_reflns_used    123738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     1730.6(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8936
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+21.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                3434
_reflns_number_total             5593
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b817670a.txt
_cod_data_source_block           07268
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1730.6(5)
_cod_database_code               7001354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.86929(15) 0.33663(14) 0.10150(9) 0.0289(4) Uani 1 1 d . . .
Fe2 Fe 0.66821(15) 0.75179(14) 0.88825(9) 0.0293(4) Uani 1 1 d . . .
C11 C 0.8909(13) 0.0494(11) 0.2747(7) 0.041(3) Uani 1 1 d . . .
H11A H 0.9172 0.1263 0.3257 0.061 Uiso 1 1 calc R . .
H11B H 0.9616 0.0132 0.2775 0.061 Uiso 1 1 calc R . .
H11C H 0.7968 -0.0131 0.2752 0.061 Uiso 1 1 calc R . .
O12 O 0.8864(7) 0.0815(7) 0.1946(5) 0.0367(18) Uani 1 1 d . . .
C13 C 0.7754(11) 0.1061(9) 0.1729(7) 0.032(2) Uani 1 1 d . . .
O14 O 0.6748(8) 0.0921(7) 0.2101(5) 0.0403(18) Uani 1 1 d . . .
C15 C 0.7878(10) 0.1508(9) 0.0963(7) 0.029(2) Uani 1 1 d . . .
C16 C 0.9065(11) 0.1752(9) 0.0509(7) 0.032(2) Uani 1 1 d . . .
H16A H 0.9962 0.1645 0.0653 0.038 Uiso 1 1 calc R . .
C17 C 0.8714(12) 0.2173(10) -0.0187(6) 0.036(3) Uani 1 1 d . . .
H17A H 0.9339 0.2431 -0.0613 0.043 Uiso 1 1 calc R . .
C18 C 0.7337(10) 0.2195(10) -0.0159(7) 0.031(2) Uani 1 1 d . . .
H18A H 0.6828 0.2461 -0.0566 0.038 Uiso 1 1 calc R . .
C19 C 0.6827(11) 0.1786(10) 0.0541(7) 0.032(2) Uani 1 1 d . . .
H19A H 0.5886 0.1702 0.0715 0.039 Uiso 1 1 calc R . .
C21 C 0.3434(12) 0.2852(10) 0.7976(7) 0.040(3) Uani 1 1 d . . .
H21A H 0.3718 0.2808 0.7401 0.059 Uiso 1 1 calc R . .
H21B H 0.2394 0.2554 0.7904 0.059 Uiso 1 1 calc R . .
H21C H 0.3739 0.2311 0.8227 0.059 Uiso 1 1 calc R . .
O22 O 0.4102(7) 0.4162(7) 0.8565(4) 0.0349(17) Uani 1 1 d . . .
C23 C 0.5533(11) 0.4651(11) 0.8781(7) 0.036(3) Uani 1 1 d . . .
O24 O 0.6257(8) 0.4066(7) 0.8565(6) 0.047(2) Uani 1 1 d . . .
C25 C 0.6093(10) 0.5987(10) 0.9346(7) 0.030(2) Uani 1 1 d . . .
C26 C 0.7572(10) 0.6772(10) 0.9649(6) 0.029(2) Uani 1 1 d . . .
H26A H 0.8377 0.6505 0.9540 0.035 Uiso 1 1 calc R . .
C27 C 0.7692(11) 0.8004(10) 1.0158(6) 0.033(2) Uani 1 1 d . . .
H27A H 0.8607 0.8758 1.0457 0.039 Uiso 1 1 calc R . .
C28 C 0.6322(11) 0.7997(10) 1.0156(6) 0.033(3) Uani 1 1 d . . .
H28A H 0.6093 0.8735 1.0457 0.040 Uiso 1 1 calc R . .
C29 C 0.5296(10) 0.6725(9) 0.9634(6) 0.029(2) Uani 1 1 d . . .
H29A H 0.4235 0.6422 0.9516 0.035 Uiso 1 1 calc R . .
C31 C 0.8271(10) 0.4769(9) 0.1893(6) 0.027(2) Uani 1 1 d . . .
H31A H 0.7327 0.4672 0.2066 0.033 Uiso 1 1 calc R . .
C32 C 0.8779(11) 0.5180(9) 0.1183(7) 0.034(2) Uani 1 1 d . . .
H32A H 0.8258 0.5426 0.0768 0.041 Uiso 1 1 calc R . .
C33 C 1.0152(11) 0.5170(9) 0.1162(6) 0.031(2) Uani 1 1 d . . .
H33A H 1.0770 0.5416 0.0729 0.037 Uiso 1 1 calc R . .
C34 C 1.0515(11) 0.4777(9) 0.1867(7) 0.030(2) Uani 1 1 d . . .
H34A H 1.1427 0.4697 0.2017 0.037 Uiso 1 1 calc R . .
C35 C 0.9337(9) 0.4502(9) 0.2315(6) 0.027(2) Uani 1 1 d . . .
C36 C 0.9323(11) 0.4061(9) 0.3100(7) 0.031(2) Uani 1 1 d . . .
O37 O 1.0305(7) 0.3767(7) 0.3323(5) 0.0368(18) Uani 1 1 d . . .
N38 N 0.8239(9) 0.4016(8) 0.3521(5) 0.033(2) Uani 1 1 d . . .
H38A H 0.7607 0.4275 0.3346 0.040 Uiso 1 1 calc R . .
C39 C 0.8084(11) 0.3540(10) 0.4276(7) 0.034(2) Uani 1 1 d . . .
H39A H 0.9005 0.3954 0.4693 0.040 Uiso 1 1 calc R . .
H39B H 0.7823 0.2610 0.4068 0.040 Uiso 1 1 calc R . .
C40 C 0.6946(11) 0.3812(10) 0.4743(7) 0.034(2) Uani 1 1 d . . .
H40A H 0.6024 0.3393 0.4325 0.041 Uiso 1 1 calc R . .
H40B H 0.7204 0.4741 0.4946 0.041 Uiso 1 1 calc R . .
C41 C 0.7728(11) 0.7645(9) 0.7830(6) 0.031(2) Uani 1 1 d . . .
H41A H 0.8498 0.7344 0.7683 0.038 Uiso 1 1 calc R . .
C42 C 0.7917(11) 0.8883(10) 0.8382(7) 0.035(3) Uani 1 1 d . . .
H42A H 0.8853 0.9599 0.8695 0.042 Uiso 1 1 calc R . .
C43 C 0.6554(11) 0.8926(10) 0.8416(7) 0.034(3) Uani 1 1 d . . .
H43A H 0.6362 0.9672 0.8748 0.041 Uiso 1 1 calc R . .
C44 C 0.5516(10) 0.7707(9) 0.7888(6) 0.028(2) Uani 1 1 d . . .
H44A H 0.4460 0.7445 0.7785 0.033 Uiso 1 1 calc R . .
C45 C 0.6235(11) 0.6929(9) 0.7529(6) 0.030(2) Uani 1 1 d . . .
C46 C 0.5490(12) 0.5556(10) 0.6937(6) 0.030(2) Uani 1 1 d . . .
O47 O 0.4175(7) 0.5036(6) 0.6822(4) 0.0320(17) Uani 1 1 d . . .
N48 N 0.6304(8) 0.5020(7) 0.6576(5) 0.0270(19) Uani 1 1 d . . .
H48A H 0.7224 0.5484 0.6649 0.032 Uiso 1 1 calc R . .
C49 C 0.5725(12) 0.3651(10) 0.6048(7) 0.037(3) Uani 1 1 d . . .
H49A H 0.4847 0.3434 0.5635 0.045 Uiso 1 1 calc R . .
H49B H 0.5468 0.3132 0.6445 0.045 Uiso 1 1 calc R . .
C50 C 0.6784(11) 0.3325(10) 0.5532(6) 0.033(2) Uani 1 1 d . . .
H50A H 0.6472 0.2389 0.5321 0.039 Uiso 1 1 calc R . .
H50B H 0.7724 0.3701 0.5927 0.039 Uiso 1 1 calc R . .
C100 C 0.5756(13) 0.0128(11) 0.6829(7) 0.043(3) Uani 1 1 d . . .
H10A H 0.5264 -0.0331 0.7229 0.052 Uiso 1 1 calc R . .
Cl11 Cl 0.6636(3) -0.0731(3) 0.6216(2) 0.0552(9) Uani 1 1 d . . .
Cl12 Cl 0.4464(4) 0.0229(3) 0.6108(2) 0.0603(9) Uani 1 1 d . . .
Cl13 Cl 0.6981(4) 0.1659(3) 0.7468(2) 0.0706(10) Uani 1 1 d . . .
C200 C 0.8560(12) 0.7550(11) 0.4184(8) 0.046(3) Uani 1 1 d . . .
H20A H 0.7718 0.6792 0.3790 0.056 Uiso 1 1 calc R . .
Cl21 Cl 0.8856(4) 0.7322(4) 0.5199(2) 0.0781(12) Uani 1 1 d . . .
Cl22 Cl 0.8219(3) 0.8920(3) 0.4334(2) 0.0508(8) Uani 1 1 d . . .
Cl23 Cl 1.0076(4) 0.7714(4) 0.3688(3) 0.0768(12) Uani 1 1 d . . .
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
C15 Fe1 C19 41.1(4) . . ?
C15 Fe1 C18 68.3(4) . . ?
C19 Fe1 C18 40.0(4) . . ?
C15 Fe1 C33 160.3(4) . . ?
C19 Fe1 C33 157.1(4) . . ?
C18 Fe1 C33 122.1(4) . . ?
C15 Fe1 C35 108.8(4) . . ?
C19 Fe1 C35 123.9(4) . . ?
C18 Fe1 C35 158.7(4) . . ?
C33 Fe1 C35 68.0(4) . . ?
C15 Fe1 C16 41.0(4) . . ?
C19 Fe1 C16 68.9(4) . . ?
C18 Fe1 C16 68.5(4) . . ?
C33 Fe1 C16 123.4(4) . . ?
C35 Fe1 C16 124.0(4) . . ?
C15 Fe1 C17 68.1(4) . . ?
C19 Fe1 C17 67.9(4) . . ?
C18 Fe1 C17 40.6(4) . . ?
C33 Fe1 C17 107.8(4) . . ?
C35 Fe1 C17 159.7(4) . . ?
C16 Fe1 C17 40.4(4) . . ?
C15 Fe1 C34 124.6(4) . . ?
C19 Fe1 C34 160.7(4) . . ?
C18 Fe1 C34 158.6(4) . . ?
C33 Fe1 C34 40.3(4) . . ?
C35 Fe1 C34 40.4(4) . . ?
C16 Fe1 C34 108.8(4) . . ?
C17 Fe1 C34 123.6(4) . . ?
C15 Fe1 C31 123.7(4) . . ?
C19 Fe1 C31 107.7(4) . . ?
C18 Fe1 C31 122.1(4) . . ?
C33 Fe1 C31 67.4(4) . . ?
C35 Fe1 C31 40.6(4) . . ?
C16 Fe1 C31 160.3(4) . . ?
C17 Fe1 C31 158.0(4) . . ?
C34 Fe1 C31 67.7(4) . . ?
C15 Fe1 C32 158.5(4) . . ?
C19 Fe1 C32 121.7(4) . . ?
C18 Fe1 C32 106.7(4) . . ?
C33 Fe1 C32 40.2(4) . . ?
C35 Fe1 C32 67.9(4) . . ?
C16 Fe1 C32 158.6(4) . . ?
C17 Fe1 C32 122.6(4) . . ?
C34 Fe1 C32 67.6(4) . . ?
C31 Fe1 C32 39.9(4) . . ?
C44 Fe2 C29 107.8(4) . . ?
C44 Fe2 C45 40.4(4) . . ?
C29 Fe2 C45 123.5(4) . . ?
C44 Fe2 C42 67.8(4) . . ?
C29 Fe2 C42 158.5(4) . . ?
C45 Fe2 C42 67.7(4) . . ?
C44 Fe2 C26 163.0(4) . . ?
C29 Fe2 C26 68.6(4) . . ?
C45 Fe2 C26 126.7(4) . . ?
C42 Fe2 C26 121.8(4) . . ?
C44 Fe2 C27 155.1(4) . . ?
C29 Fe2 C27 68.3(4) . . ?
C45 Fe2 C27 161.9(4) . . ?
C42 Fe2 C27 106.4(4) . . ?
C26 Fe2 C27 40.6(4) . . ?
C44 Fe2 C28 120.9(4) . . ?
C29 Fe2 C28 41.4(4) . . ?
C45 Fe2 C28 158.0(4) . . ?
C42 Fe2 C28 121.2(4) . . ?
C26 Fe2 C28 68.2(4) . . ?
C27 Fe2 C28 39.8(4) . . ?
C44 Fe2 C25 126.3(4) . . ?
C29 Fe2 C25 40.4(4) . . ?
C45 Fe2 C25 111.3(4) . . ?
C42 Fe2 C25 158.7(4) . . ?
C26 Fe2 C25 40.4(4) . . ?
C27 Fe2 C25 67.6(4) . . ?
C28 Fe2 C25 68.1(4) . . ?
C44 Fe2 C43 40.5(4) . . ?
C29 Fe2 C43 122.5(4) . . ?
C45 Fe2 C43 68.0(4) . . ?
C42 Fe2 C43 40.4(4) . . ?
C26 Fe2 C43 155.7(4) . . ?
C27 Fe2 C43 119.4(4) . . ?
C28 Fe2 C43 104.9(4) . . ?
C25 Fe2 C43 160.6(4) . . ?
C44 Fe2 C41 68.2(4) . . ?
C29 Fe2 C41 159.3(4) . . ?
C45 Fe2 C41 40.3(4) . . ?
C42 Fe2 C41 40.7(4) . . ?
C26 Fe2 C41 109.0(4) . . ?
C27 Fe2 C41 124.2(4) . . ?
C28 Fe2 C41 158.5(4) . . ?
C25 Fe2 C41 124.6(4) . . ?
C43 Fe2 C41 68.4(4) . . ?
O12 C11 H11A 109.5 . . ?
O12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 O12 C11 115.7(8) . . ?
O14 C13 O12 124.9(10) . . ?
O14 C13 C15 123.3(9) . . ?
O12 C13 C15 111.8(9) . . ?
C19 C15 C16 108.1(9) . . ?
C19 C15 C13 125.4(9) . . ?
C16 C15 C13 126.6(9) . . ?
C19 C15 Fe1 69.5(6) . . ?
C16 C15 Fe1 70.4(6) . . ?
C13 C15 Fe1 125.3(7) . . ?
C17 C16 C15 106.8(9) . . ?
C17 C16 Fe1 69.9(6) . . ?
C15 C16 Fe1 68.5(5) . . ?
C17 C16 H16A 126.6 . . ?
C15 C16 H16A 126.6 . . ?
Fe1 C16 H16A 126.6 . . ?
C16 C17 C18 108.6(9) . . ?
C16 C17 Fe1 69.7(5) . . ?
C18 C17 Fe1 69.3(6) . . ?
C16 C17 H17A 125.7 . . ?
C18 C17 H17A 125.7 . . ?
Fe1 C17 H17A 125.7 . . ?
C19 C18 C17 108.1(9) . . ?
C19 C18 Fe1 69.3(6) . . ?
C17 C18 Fe1 70.1(5) . . ?
C19 C18 H18A 125.9 . . ?
C17 C18 H18A 125.9 . . ?
Fe1 C18 H18A 125.9 . . ?
C18 C19 C15 108.4(9) . . ?
C18 C19 Fe1 70.6(6) . . ?
C15 C19 Fe1 69.4(6) . . ?
C18 C19 H19A 125.8 . . ?
C15 C19 H19A 125.8 . . ?
Fe1 C19 H19A 125.8 . . ?
O22 C21 H21A 109.5 . . ?
O22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 O22 C21 115.4(8) . . ?
O24 C23 O22 124.9(10) . . ?
O24 C23 C25 124.3(10) . . ?
O22 C23 C25 110.7(9) . . ?
C29 C25 C26 109.2(9) . . ?
C29 C25 C23 127.1(9) . . ?
C26 C25 C23 123.6(9) . . ?
C29 C25 Fe2 69.5(6) . . ?
C26 C25 Fe2 69.6(6) . . ?
C23 C25 Fe2 124.2(7) . . ?
C25 C26 C27 107.1(8) . . ?
C25 C26 Fe2 70.0(5) . . ?
C27 C26 Fe2 69.8(6) . . ?
C25 C26 H26A 126.4 . . ?
C27 C26 H26A 126.4 . . ?
Fe2 C26 H26A 126.4 . . ?
C28 C27 C26 109.2(9) . . ?
C28 C27 Fe2 70.1(5) . . ?
C26 C27 Fe2 69.6(5) . . ?
C28 C27 H27A 125.4 . . ?
C26 C27 H27A 125.4 . . ?
Fe2 C27 H27A 125.4 . . ?
C27 C28 C29 107.7(9) . . ?
C27 C28 Fe2 70.0(5) . . ?
C29 C28 Fe2 69.0(5) . . ?
C27 C28 H28A 126.1 . . ?
C29 C28 H28A 126.1 . . ?
Fe2 C28 H28A 126.1 . . ?
C25 C29 C28 106.7(9) . . ?
C25 C29 Fe2 70.1(6) . . ?
C28 C29 Fe2 69.6(6) . . ?
C25 C29 H29A 126.6 . . ?
C28 C29 H29A 126.6 . . ?
Fe2 C29 H29A 126.6 . . ?
C32 C31 C35 108.3(9) . . ?
C32 C31 Fe1 70.3(6) . . ?
C35 C31 Fe1 69.2(5) . . ?
C32 C31 H31A 125.9 . . ?
C35 C31 H31A 125.9 . . ?
Fe1 C31 H31A 125.9 . . ?
C31 C32 C33 107.8(9) . . ?
C31 C32 Fe1 69.8(6) . . ?
C33 C32 Fe1 69.0(6) . . ?
C31 C32 H32A 126.1 . . ?
C33 C32 H32A 126.1 . . ?
Fe1 C32 H32A 126.1 . . ?
C32 C33 C34 108.7(9) . . ?
C32 C33 Fe1 70.8(6) . . ?
C34 C33 Fe1 70.4(6) . . ?
C32 C33 H33A 125.7 . . ?
C34 C33 H33A 125.7 . . ?
Fe1 C33 H33A 125.7 . . ?
C33 C34 C35 107.7(9) . . ?
C33 C34 Fe1 69.3(6) . . ?
C35 C34 Fe1 69.4(5) . . ?
C33 C34 H34A 126.1 . . ?
C35 C34 H34A 126.1 . . ?
Fe1 C34 H34A 126.1 . . ?
C34 C35 C31 107.5(9) . . ?
C34 C35 C36 123.4(9) . . ?
C31 C35 C36 129.0(9) . . ?
C34 C35 Fe1 70.2(6) . . ?
C31 C35 Fe1 70.3(5) . . ?
C36 C35 Fe1 126.4(7) . . ?
O37 C36 N38 124.2(10) . . ?
O37 C36 C35 119.4(9) . . ?
N38 C36 C35 116.4(9) . . ?
C36 N38 C39 120.9(8) . . ?
C36 N38 H38A 119.5 . . ?
C39 N38 H38A 119.5 . . ?
N38 C39 C40 110.6(8) . . ?
N38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C50 110.9(8) . . ?
C39 C40 H40A 109.5 . . ?
C50 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C50 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C45 C41 C42 106.8(9) . . ?
C45 C41 Fe2 69.3(6) . . ?
C42 C41 Fe2 69.2(6) . . ?
C45 C41 H41A 126.6 . . ?
C42 C41 H41A 126.6 . . ?
Fe2 C41 H41A 126.6 . . ?
C43 C42 C41 108.9(9) . . ?
C43 C42 Fe2 70.1(6) . . ?
C41 C42 Fe2 70.1(6) . . ?
C43 C42 H42A 125.5 . . ?
C41 C42 H42A 125.5 . . ?
Fe2 C42 H42A 125.5 . . ?
C44 C43 C42 107.1(9) . . ?
C44 C43 Fe2 69.2(6) . . ?
C42 C43 Fe2 69.4(6) . . ?
C44 C43 H43A 126.4 . . ?
C42 C43 H43A 126.4 . . ?
Fe2 C43 H43A 126.4 . . ?
C45 C44 C43 108.4(9) . . ?
C45 C44 Fe2 69.9(6) . . ?
C43 C44 Fe2 70.3(6) . . ?
C45 C44 H44A 125.8 . . ?
C43 C44 H44A 125.8 . . ?
Fe2 C44 H44A 125.8 . . ?
C44 C45 C41 108.7(9) . . ?
C44 C45 C46 124.1(9) . . ?
C41 C45 C46 127.1(9) . . ?
C44 C45 Fe2 69.7(6) . . ?
C41 C45 Fe2 70.3(6) . . ?
C46 C45 Fe2 125.1(7) . . ?
O47 C46 N48 125.1(10) . . ?
O47 C46 C45 118.5(8) . . ?
N48 C46 C45 116.5(9) . . ?
C46 N48 C49 121.9(9) . . ?
C46 N48 H48A 119.1 . . ?
C49 N48 H48A 119.1 . . ?
N48 C49 C50 111.8(9) . . ?
N48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C40 112.5(9) . . ?
C49 C50 H50A 109.1 . . ?
C40 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C40 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
Cl13 C100 Cl11 110.4(7) . . ?
Cl13 C100 Cl12 110.1(6) . . ?
Cl11 C100 Cl12 109.7(6) . . ?
Cl13 C100 H10A 108.8 . . ?
Cl11 C100 H10A 108.8 . . ?
Cl12 C100 H10A 108.8 . . ?
Cl21 C200 Cl22 110.4(6) . . ?
Cl21 C200 Cl23 109.5(6) . . ?
Cl22 C200 Cl23 109.5(7) . . ?
Cl21 C200 H20A 109.2 . . ?
Cl22 C200 H20A 109.2 . . ?
Cl23 C200 H20A 109.2 . . ?
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 C15 2.036(10) . ?
Fe1 C19 2.038(10) . ?
Fe1 C18 2.054(10) . ?
Fe1 C33 2.055(10) . ?
Fe1 C35 2.058(9) . ?
Fe1 C16 2.062(10) . ?
Fe1 C17 2.066(10) . ?
Fe1 C34 2.069(10) . ?
Fe1 C31 2.072(9) . ?
Fe1 C32 2.078(10) . ?
Fe2 C44 2.052(10) . ?
Fe2 C29 2.055(10) . ?
Fe2 C45 2.056(10) . ?
Fe2 C42 2.057(11) . ?
Fe2 C26 2.057(10) . ?
Fe2 C27 2.061(10) . ?
Fe2 C28 2.062(9) . ?
Fe2 C25 2.064(10) . ?
Fe2 C43 2.066(10) . ?
Fe2 C41 2.069(10) . ?
C11 O12 1.444(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O12 C13 1.330(12) . ?
C13 O14 1.207(11) . ?
C13 C15 1.467(14) . ?
C15 C19 1.429(13) . ?
C15 C16 1.437(13) . ?
C16 C17 1.425(14) . ?
C16 H16A 1.0000 . ?
C17 C18 1.429(14) . ?
C17 H17A 1.0000 . ?
C18 C19 1.401(14) . ?
C18 H18A 1.0000 . ?
C19 H19A 1.0000 . ?
C21 O22 1.456(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O22 C23 1.346(12) . ?
C23 O24 1.203(12) . ?
C23 C25 1.469(15) . ?
C25 C29 1.422(13) . ?
C25 C26 1.422(14) . ?
C26 C27 1.429(14) . ?
C26 H26A 1.0000 . ?
C27 C28 1.405(13) . ?
C27 H27A 1.0000 . ?
C28 C29 1.456(14) . ?
C28 H28A 1.0000 . ?
C29 H29A 1.0000 . ?
C31 C32 1.416(14) . ?
C31 C35 1.433(13) . ?
C31 H31A 1.0000 . ?
C32 C33 1.419(14) . ?
C32 H32A 1.0000 . ?
C33 C34 1.420(14) . ?
C33 H33A 1.0000 . ?
C34 C35 1.425(13) . ?
C34 H34A 1.0000 . ?
C35 C36 1.494(14) . ?
C36 O37 1.249(11) . ?
C36 N38 1.331(12) . ?
N38 C39 1.468(13) . ?
N38 H38A 0.8800 . ?
C39 C40 1.514(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C50 1.529(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C45 1.422(14) . ?
C41 C42 1.433(14) . ?
C41 H41A 1.0000 . ?
C42 C43 1.425(14) . ?
C42 H42A 1.0000 . ?
C43 C44 1.424(14) . ?
C43 H43A 1.0000 . ?
C44 C45 1.418(13) . ?
C44 H44A 1.0000 . ?
C45 C46 1.515(14) . ?
C46 O47 1.236(12) . ?
C46 N48 1.304(11) . ?
N48 C49 1.483(12) . ?
N48 H48A 0.8800 . ?
C49 C50 1.506(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C100 Cl13 1.753(12) . ?
C100 Cl11 1.757(10) . ?
C100 Cl12 1.768(11) . ?
C100 H10A 1.0000 . ?
C200 Cl21 1.752(13) . ?
C200 Cl22 1.757(12) . ?
C200 Cl23 1.765(12) . ?
C200 H20A 1.0000 . ?
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
N38 H38A O47 0.88 2.30 3.167(11) 167.8 2_666
N48 H48A O37 0.88 2.35 3.212(11) 165.8 2_766
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
C11 O12 C13 O14 -7.1(14) . . . . ?
C11 O12 C13 C15 174.0(8) . . . . ?
O14 C13 C15 C19 -2.4(16) . . . . ?
O12 C13 C15 C19 176.5(9) . . . . ?
O14 C13 C15 C16 177.1(10) . . . . ?
O12 C13 C15 C16 -4.0(14) . . . . ?
O14 C13 C15 Fe1 86.2(12) . . . . ?
O12 C13 C15 Fe1 -94.8(9) . . . . ?
C18 Fe1 C15 C19 -37.1(6) . . . . ?
C33 Fe1 C15 C19 -162.7(10) . . . . ?
C35 Fe1 C15 C19 120.4(6) . . . . ?
C16 Fe1 C15 C19 -119.0(8) . . . . ?
C17 Fe1 C15 C19 -81.0(6) . . . . ?
C34 Fe1 C15 C19 162.4(6) . . . . ?
C31 Fe1 C15 C19 77.9(7) . . . . ?
C32 Fe1 C15 C19 43.2(13) . . . . ?
C19 Fe1 C15 C16 119.0(8) . . . . ?
C18 Fe1 C15 C16 81.8(6) . . . . ?
C33 Fe1 C15 C16 -43.8(14) . . . . ?
C35 Fe1 C15 C16 -120.7(6) . . . . ?
C17 Fe1 C15 C16 37.9(6) . . . . ?
C34 Fe1 C15 C16 -78.6(7) . . . . ?
C31 Fe1 C15 C16 -163.2(6) . . . . ?
C32 Fe1 C15 C16 162.2(10) . . . . ?
C19 Fe1 C15 C13 -119.5(10) . . . . ?
C18 Fe1 C15 C13 -156.6(9) . . . . ?
C33 Fe1 C15 C13 77.8(14) . . . . ?
C35 Fe1 C15 C13 0.9(9) . . . . ?
C16 Fe1 C15 C13 121.5(11) . . . . ?
C17 Fe1 C15 C13 159.5(9) . . . . ?
C34 Fe1 C15 C13 42.9(10) . . . . ?
C31 Fe1 C15 C13 -41.6(10) . . . . ?
C32 Fe1 C15 C13 -76.3(14) . . . . ?
C19 C15 C16 C17 -0.2(11) . . . . ?
C13 C15 C16 C17 -179.8(9) . . . . ?
Fe1 C15 C16 C17 -59.8(7) . . . . ?
C19 C15 C16 Fe1 59.6(7) . . . . ?
C13 C15 C16 Fe1 -120.0(10) . . . . ?
C15 Fe1 C16 C17 118.3(9) . . . . ?
C19 Fe1 C16 C17 80.3(7) . . . . ?
C18 Fe1 C16 C17 37.2(6) . . . . ?
C33 Fe1 C16 C17 -77.9(7) . . . . ?
C35 Fe1 C16 C17 -162.3(6) . . . . ?
C34 Fe1 C16 C17 -120.1(6) . . . . ?
C31 Fe1 C16 C17 163.8(11) . . . . ?
C32 Fe1 C16 C17 -43.8(14) . . . . ?
C19 Fe1 C16 C15 -38.0(6) . . . . ?
C18 Fe1 C16 C15 -81.1(6) . . . . ?
C33 Fe1 C16 C15 163.8(6) . . . . ?
C35 Fe1 C16 C15 79.4(7) . . . . ?
C17 Fe1 C16 C15 -118.3(9) . . . . ?
C34 Fe1 C16 C15 121.6(6) . . . . ?
C31 Fe1 C16 C15 45.5(14) . . . . ?
C32 Fe1 C16 C15 -162.1(10) . . . . ?
C15 C16 C17 C18 0.4(11) . . . . ?
Fe1 C16 C17 C18 -58.5(7) . . . . ?
C15 C16 C17 Fe1 58.8(7) . . . . ?
C15 Fe1 C17 C16 -38.5(6) . . . . ?
C19 Fe1 C17 C16 -83.0(6) . . . . ?
C18 Fe1 C17 C16 -120.2(9) . . . . ?
C33 Fe1 C17 C16 120.9(6) . . . . ?
C35 Fe1 C17 C16 46.5(14) . . . . ?
C34 Fe1 C17 C16 79.4(7) . . . . ?
C31 Fe1 C17 C16 -165.5(9) . . . . ?
C32 Fe1 C17 C16 162.6(6) . . . . ?
C15 Fe1 C17 C18 81.7(6) . . . . ?
C19 Fe1 C17 C18 37.2(6) . . . . ?
C33 Fe1 C17 C18 -118.8(6) . . . . ?
C35 Fe1 C17 C18 166.7(11) . . . . ?
C16 Fe1 C17 C18 120.2(9) . . . . ?
C34 Fe1 C17 C18 -160.4(6) . . . . ?
C31 Fe1 C17 C18 -45.2(13) . . . . ?
C32 Fe1 C17 C18 -77.2(7) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
Fe1 C17 C18 C19 -59.1(7) . . . . ?
C16 C17 C18 Fe1 58.7(7) . . . . ?
C15 Fe1 C18 C19 38.1(6) . . . . ?
C33 Fe1 C18 C19 -160.8(6) . . . . ?
C35 Fe1 C18 C19 -48.0(13) . . . . ?
C16 Fe1 C18 C19 82.4(6) . . . . ?
C17 Fe1 C18 C19 119.3(8) . . . . ?
C34 Fe1 C18 C19 169.2(9) . . . . ?
C31 Fe1 C18 C19 -79.0(7) . . . . ?
C32 Fe1 C18 C19 -119.8(6) . . . . ?
C15 Fe1 C18 C17 -81.3(6) . . . . ?
C19 Fe1 C18 C17 -119.3(8) . . . . ?
C33 Fe1 C18 C17 79.8(7) . . . . ?
C35 Fe1 C18 C17 -167.3(10) . . . . ?
C16 Fe1 C18 C17 -37.0(6) . . . . ?
C34 Fe1 C18 C17 49.9(13) . . . . ?
C31 Fe1 C18 C17 161.7(6) . . . . ?
C32 Fe1 C18 C17 120.9(6) . . . . ?
C17 C18 C19 C15 0.3(12) . . . . ?
Fe1 C18 C19 C15 -59.3(7) . . . . ?
C17 C18 C19 Fe1 59.6(7) . . . . ?
C16 C15 C19 C18 -0.1(12) . . . . ?
C13 C15 C19 C18 179.5(10) . . . . ?
Fe1 C15 C19 C18 60.1(7) . . . . ?
C16 C15 C19 Fe1 -60.1(7) . . . . ?
C13 C15 C19 Fe1 119.4(10) . . . . ?
C15 Fe1 C19 C18 -119.3(8) . . . . ?
C33 Fe1 C19 C18 45.7(12) . . . . ?
C35 Fe1 C19 C18 161.0(6) . . . . ?
C16 Fe1 C19 C18 -81.3(6) . . . . ?
C17 Fe1 C19 C18 -37.8(6) . . . . ?
C34 Fe1 C19 C18 -168.0(10) . . . . ?
C31 Fe1 C19 C18 119.3(6) . . . . ?
C32 Fe1 C19 C18 77.8(7) . . . . ?
C18 Fe1 C19 C15 119.3(8) . . . . ?
C33 Fe1 C19 C15 165.0(9) . . . . ?
C35 Fe1 C19 C15 -79.6(7) . . . . ?
C16 Fe1 C19 C15 38.0(6) . . . . ?
C17 Fe1 C19 C15 81.6(6) . . . . ?
C34 Fe1 C19 C15 -48.7(14) . . . . ?
C31 Fe1 C19 C15 -121.4(6) . . . . ?
C32 Fe1 C19 C15 -162.8(6) . . . . ?
C21 O22 C23 O24 -4.4(15) . . . . ?
C21 O22 C23 C25 177.8(8) . . . . ?
O24 C23 C25 C29 -179.2(10) . . . . ?
O22 C23 C25 C29 -1.3(14) . . . . ?
O24 C23 C25 C26 5.0(17) . . . . ?
O22 C23 C25 C26 -177.2(9) . . . . ?
O24 C23 C25 Fe2 91.8(12) . . . . ?
O22 C23 C25 Fe2 -90.3(9) . . . . ?
C44 Fe2 C25 C29 -73.7(7) . . . . ?
C45 Fe2 C25 C29 -117.1(6) . . . . ?
C42 Fe2 C25 C29 159.7(10) . . . . ?
C26 Fe2 C25 C29 120.9(9) . . . . ?
C27 Fe2 C25 C29 82.4(6) . . . . ?
C28 Fe2 C25 C29 39.2(6) . . . . ?
C43 Fe2 C25 C29 -32.8(15) . . . . ?
C41 Fe2 C25 C29 -160.6(6) . . . . ?
C44 Fe2 C25 C26 165.3(6) . . . . ?
C29 Fe2 C25 C26 -120.9(9) . . . . ?
C45 Fe2 C25 C26 122.0(6) . . . . ?
C42 Fe2 C25 C26 38.8(14) . . . . ?
C27 Fe2 C25 C26 -38.5(6) . . . . ?
C28 Fe2 C25 C26 -81.7(6) . . . . ?
C43 Fe2 C25 C26 -153.7(11) . . . . ?
C41 Fe2 C25 C26 78.5(7) . . . . ?
C44 Fe2 C25 C23 47.9(9) . . . . ?
C29 Fe2 C25 C23 121.6(11) . . . . ?
C45 Fe2 C25 C23 4.6(9) . . . . ?
C42 Fe2 C25 C23 -78.7(14) . . . . ?
C26 Fe2 C25 C23 -117.5(10) . . . . ?
C27 Fe2 C25 C23 -156.0(9) . . . . ?
C28 Fe2 C25 C23 160.9(9) . . . . ?
C43 Fe2 C25 C23 88.8(14) . . . . ?
C41 Fe2 C25 C23 -39.0(10) . . . . ?
C29 C25 C26 C27 2.0(11) . . . . ?
C23 C25 C26 C27 178.5(9) . . . . ?
Fe2 C25 C26 C27 60.3(7) . . . . ?
C29 C25 C26 Fe2 -58.3(7) . . . . ?
C23 C25 C26 Fe2 118.2(10) . . . . ?
C44 Fe2 C26 C25 -44.1(15) . . . . ?
C29 Fe2 C26 C25 36.7(6) . . . . ?
C45 Fe2 C26 C25 -79.9(7) . . . . ?
C42 Fe2 C26 C25 -164.5(6) . . . . ?
C27 Fe2 C26 C25 117.8(8) . . . . ?
C28 Fe2 C26 C25 81.4(6) . . . . ?
C43 Fe2 C26 C25 159.1(9) . . . . ?
C41 Fe2 C26 C25 -121.4(6) . . . . ?
C44 Fe2 C26 C27 -162.0(12) . . . . ?
C29 Fe2 C26 C27 -81.2(6) . . . . ?
C45 Fe2 C26 C27 162.3(6) . . . . ?
C42 Fe2 C26 C27 77.7(7) . . . . ?
C28 Fe2 C26 C27 -36.5(6) . . . . ?
C25 Fe2 C26 C27 -117.8(8) . . . . ?
C43 Fe2 C26 C27 41.2(12) . . . . ?
C41 Fe2 C26 C27 120.7(6) . . . . ?
C25 C26 C27 C28 -1.3(11) . . . . ?
Fe2 C26 C27 C28 59.1(7) . . . . ?
C25 C26 C27 Fe2 -60.4(7) . . . . ?
C44 Fe2 C27 C28 47.1(13) . . . . ?
C29 Fe2 C27 C28 -38.4(6) . . . . ?
C45 Fe2 C27 C28 -172.4(12) . . . . ?
C42 Fe2 C27 C28 119.5(6) . . . . ?
C26 Fe2 C27 C28 -120.5(9) . . . . ?
C25 Fe2 C27 C28 -82.2(6) . . . . ?
C43 Fe2 C27 C28 77.7(7) . . . . ?
C41 Fe2 C27 C28 160.3(6) . . . . ?
C44 Fe2 C27 C26 167.6(9) . . . . ?
C29 Fe2 C27 C26 82.0(6) . . . . ?
C45 Fe2 C27 C26 -52.0(16) . . . . ?
C42 Fe2 C27 C26 -120.1(6) . . . . ?
C28 Fe2 C27 C26 120.5(9) . . . . ?
C25 Fe2 C27 C26 38.3(6) . . . . ?
C43 Fe2 C27 C26 -161.9(6) . . . . ?
C41 Fe2 C27 C26 -79.2(7) . . . . ?
C26 C27 C28 C29 0.1(11) . . . . ?
Fe2 C27 C28 C29 58.9(7) . . . . ?
C26 C27 C28 Fe2 -58.8(7) . . . . ?
C44 Fe2 C28 C27 -158.9(6) . . . . ?
C29 Fe2 C28 C27 119.1(9) . . . . ?
C45 Fe2 C28 C27 173.7(10) . . . . ?
C42 Fe2 C28 C27 -77.7(7) . . . . ?
C26 Fe2 C28 C27 37.2(6) . . . . ?
C25 Fe2 C28 C27 80.8(7) . . . . ?
C43 Fe2 C28 C27 -118.2(7) . . . . ?
C41 Fe2 C28 C27 -49.4(14) . . . . ?
C44 Fe2 C28 C29 81.9(7) . . . . ?
C45 Fe2 C28 C29 54.6(13) . . . . ?
C42 Fe2 C28 C29 163.2(6) . . . . ?
C26 Fe2 C28 C29 -82.0(6) . . . . ?
C27 Fe2 C28 C29 -119.1(9) . . . . ?
C25 Fe2 C28 C29 -38.3(6) . . . . ?
C43 Fe2 C28 C29 122.6(6) . . . . ?
C41 Fe2 C28 C29 -168.5(10) . . . . ?
C26 C25 C29 C28 -1.9(11) . . . . ?
C23 C25 C29 C28 -178.3(10) . . . . ?
Fe2 C25 C29 C28 -60.3(7) . . . . ?
C26 C25 C29 Fe2 58.3(7) . . . . ?
C23 C25 C29 Fe2 -118.0(10) . . . . ?
C27 C28 C29 C25 1.1(11) . . . . ?
Fe2 C28 C29 C25 60.6(7) . . . . ?
C27 C28 C29 Fe2 -59.5(7) . . . . ?
C44 Fe2 C29 C25 125.7(6) . . . . ?
C45 Fe2 C29 C25 84.0(7) . . . . ?
C42 Fe2 C29 C25 -159.9(10) . . . . ?
C26 Fe2 C29 C25 -36.6(6) . . . . ?
C27 Fe2 C29 C25 -80.4(6) . . . . ?
C28 Fe2 C29 C25 -117.5(9) . . . . ?
C43 Fe2 C29 C25 167.7(6) . . . . ?
C41 Fe2 C29 C25 50.6(14) . . . . ?
C44 Fe2 C29 C28 -116.8(6) . . . . ?
C45 Fe2 C29 C28 -158.5(6) . . . . ?
C42 Fe2 C29 C28 -42.4(14) . . . . ?
C26 Fe2 C29 C28 80.8(6) . . . . ?
C27 Fe2 C29 C28 37.0(6) . . . . ?
C25 Fe2 C29 C28 117.5(9) . . . . ?
C43 Fe2 C29 C28 -74.8(7) . . . . ?
C41 Fe2 C29 C28 168.1(10) . . . . ?
C15 Fe1 C31 C32 -161.0(6) . . . . ?
C19 Fe1 C31 C32 -118.6(6) . . . . ?
C18 Fe1 C31 C32 -77.1(7) . . . . ?
C33 Fe1 C31 C32 37.6(6) . . . . ?
C35 Fe1 C31 C32 119.6(8) . . . . ?
C16 Fe1 C31 C32 164.7(11) . . . . ?
C17 Fe1 C31 C32 -44.1(13) . . . . ?
C34 Fe1 C31 C32 81.3(6) . . . . ?
C15 Fe1 C31 C35 79.4(7) . . . . ?
C19 Fe1 C31 C35 121.8(6) . . . . ?
C18 Fe1 C31 C35 163.3(6) . . . . ?
C33 Fe1 C31 C35 -82.0(6) . . . . ?
C16 Fe1 C31 C35 45.1(14) . . . . ?
C17 Fe1 C31 C35 -163.6(10) . . . . ?
C34 Fe1 C31 C35 -38.2(6) . . . . ?
C32 Fe1 C31 C35 -119.6(8) . . . . ?
C35 C31 C32 C33 0.0(11) . . . . ?
Fe1 C31 C32 C33 -58.8(7) . . . . ?
C35 C31 C32 Fe1 58.9(6) . . . . ?
C15 Fe1 C32 C31 47.5(13) . . . . ?
C19 Fe1 C32 C31 79.5(7) . . . . ?
C18 Fe1 C32 C31 120.5(6) . . . . ?
C33 Fe1 C32 C31 -119.2(8) . . . . ?
C35 Fe1 C32 C31 -37.7(5) . . . . ?
C16 Fe1 C32 C31 -165.9(10) . . . . ?
C17 Fe1 C32 C31 162.0(6) . . . . ?
C34 Fe1 C32 C31 -81.5(6) . . . . ?
C15 Fe1 C32 C33 166.8(10) . . . . ?
C19 Fe1 C32 C33 -161.3(6) . . . . ?
C18 Fe1 C32 C33 -120.3(6) . . . . ?
C35 Fe1 C32 C33 81.6(6) . . . . ?
C16 Fe1 C32 C33 -46.6(14) . . . . ?
C17 Fe1 C32 C33 -78.8(7) . . . . ?
C34 Fe1 C32 C33 37.8(6) . . . . ?
C31 Fe1 C32 C33 119.2(8) . . . . ?
C31 C32 C33 C34 -1.2(11) . . . . ?
Fe1 C32 C33 C34 -60.5(7) . . . . ?
C31 C32 C33 Fe1 59.3(7) . . . . ?
C15 Fe1 C33 C32 -165.6(11) . . . . ?
C19 Fe1 C33 C32 44.6(12) . . . . ?
C18 Fe1 C33 C32 77.5(7) . . . . ?
C35 Fe1 C33 C32 -81.4(6) . . . . ?
C16 Fe1 C33 C32 161.5(6) . . . . ?
C17 Fe1 C33 C32 119.7(6) . . . . ?
C34 Fe1 C33 C32 -118.9(8) . . . . ?
C31 Fe1 C33 C32 -37.3(6) . . . . ?
C15 Fe1 C33 C34 -46.7(14) . . . . ?
C19 Fe1 C33 C34 163.5(9) . . . . ?
C18 Fe1 C33 C34 -163.6(6) . . . . ?
C35 Fe1 C33 C34 37.6(6) . . . . ?
C16 Fe1 C33 C34 -79.6(7) . . . . ?
C17 Fe1 C33 C34 -121.3(6) . . . . ?
C31 Fe1 C33 C34 81.6(6) . . . . ?
C32 Fe1 C33 C34 118.9(8) . . . . ?
C32 C33 C34 C35 1.8(11) . . . . ?
Fe1 C33 C34 C35 -58.9(7) . . . . ?
C32 C33 C34 Fe1 60.7(7) . . . . ?
C15 Fe1 C34 C33 162.6(5) . . . . ?
C19 Fe1 C34 C33 -160.5(10) . . . . ?
C18 Fe1 C34 C33 40.9(13) . . . . ?
C35 Fe1 C34 C33 -119.3(8) . . . . ?
C16 Fe1 C34 C33 119.8(6) . . . . ?
C17 Fe1 C34 C33 77.5(7) . . . . ?
C31 Fe1 C34 C33 -80.9(6) . . . . ?
C32 Fe1 C34 C33 -37.6(6) . . . . ?
C15 Fe1 C34 C35 -78.0(7) . . . . ?
C19 Fe1 C34 C35 -41.2(14) . . . . ?
C18 Fe1 C34 C35 160.2(10) . . . . ?
C33 Fe1 C34 C35 119.3(8) . . . . ?
C16 Fe1 C34 C35 -120.8(6) . . . . ?
C17 Fe1 C34 C35 -163.1(6) . . . . ?
C31 Fe1 C34 C35 38.4(6) . . . . ?
C32 Fe1 C34 C35 81.7(6) . . . . ?
C33 C34 C35 C31 -1.8(11) . . . . ?
Fe1 C34 C35 C31 -60.6(6) . . . . ?
C33 C34 C35 C36 -179.9(9) . . . . ?
Fe1 C34 C35 C36 121.2(9) . . . . ?
C33 C34 C35 Fe1 58.9(7) . . . . ?
C32 C31 C35 C34 1.1(11) . . . . ?
Fe1 C31 C35 C34 60.6(7) . . . . ?
C32 C31 C35 C36 179.1(9) . . . . ?
Fe1 C31 C35 C36 -121.4(10) . . . . ?
C32 C31 C35 Fe1 -59.6(7) . . . . ?
C15 Fe1 C35 C34 121.8(6) . . . . ?
C19 Fe1 C35 C34 164.8(6) . . . . ?
C18 Fe1 C35 C34 -160.1(10) . . . . ?
C33 Fe1 C35 C34 -37.5(6) . . . . ?
C16 Fe1 C35 C34 78.8(7) . . . . ?
C17 Fe1 C35 C34 44.2(14) . . . . ?
C31 Fe1 C35 C34 -118.0(9) . . . . ?
C32 Fe1 C35 C34 -81.0(6) . . . . ?
C15 Fe1 C35 C31 -120.2(6) . . . . ?
C19 Fe1 C35 C31 -77.2(7) . . . . ?
C18 Fe1 C35 C31 -42.1(14) . . . . ?
C33 Fe1 C35 C31 80.5(6) . . . . ?
C16 Fe1 C35 C31 -163.2(6) . . . . ?
C17 Fe1 C35 C31 162.2(11) . . . . ?
C34 Fe1 C35 C31 118.0(9) . . . . ?
C32 Fe1 C35 C31 37.0(6) . . . . ?
C15 Fe1 C35 C36 4.3(9) . . . . ?
C19 Fe1 C35 C36 47.3(9) . . . . ?
C18 Fe1 C35 C36 82.4(14) . . . . ?
C33 Fe1 C35 C36 -155.0(9) . . . . ?
C16 Fe1 C35 C36 -38.7(10) . . . . ?
C17 Fe1 C35 C36 -73.2(15) . . . . ?
C34 Fe1 C35 C36 -117.5(10) . . . . ?
C31 Fe1 C35 C36 124.5(10) . . . . ?
C32 Fe1 C35 C36 161.6(9) . . . . ?
C34 C35 C36 O37 -8.8(15) . . . . ?
C31 C35 C36 O37 173.5(9) . . . . ?
Fe1 C35 C36 O37 80.2(11) . . . . ?
C34 C35 C36 N38 170.8(9) . . . . ?
C31 C35 C36 N38 -6.9(15) . . . . ?
Fe1 C35 C36 N38 -100.2(10) . . . . ?
O37 C36 N38 C39 -3.3(15) . . . . ?
C35 C36 N38 C39 177.1(9) . . . . ?
C36 N38 C39 C40 169.4(9) . . . . ?
N38 C39 C40 C50 -179.7(9) . . . . ?
C44 Fe2 C41 C45 -37.3(6) . . . . ?
C29 Fe2 C41 C45 45.2(13) . . . . ?
C42 Fe2 C41 C45 -118.2(8) . . . . ?
C26 Fe2 C41 C45 124.8(6) . . . . ?
C27 Fe2 C41 C45 167.3(6) . . . . ?
C28 Fe2 C41 C45 -156.7(10) . . . . ?
C25 Fe2 C41 C45 82.6(7) . . . . ?
C43 Fe2 C41 C45 -81.0(6) . . . . ?
C44 Fe2 C41 C42 80.9(6) . . . . ?
C29 Fe2 C41 C42 163.4(10) . . . . ?
C45 Fe2 C41 C42 118.2(8) . . . . ?
C26 Fe2 C41 C42 -117.0(6) . . . . ?
C27 Fe2 C41 C42 -74.5(7) . . . . ?
C28 Fe2 C41 C42 -38.5(13) . . . . ?
C25 Fe2 C41 C42 -159.2(6) . . . . ?
C43 Fe2 C41 C42 37.2(6) . . . . ?
C45 C41 C42 C43 -0.2(11) . . . . ?
Fe2 C41 C42 C43 -59.6(7) . . . . ?
C45 C41 C42 Fe2 59.4(7) . . . . ?
C44 Fe2 C42 C43 38.0(6) . . . . ?
C29 Fe2 C42 C43 -44.2(13) . . . . ?
C45 Fe2 C42 C43 81.8(6) . . . . ?
C26 Fe2 C42 C43 -157.9(6) . . . . ?
C27 Fe2 C42 C43 -116.4(6) . . . . ?
C28 Fe2 C42 C43 -75.6(7) . . . . ?
C25 Fe2 C42 C43 173.6(10) . . . . ?
C41 Fe2 C42 C43 119.8(8) . . . . ?
C44 Fe2 C42 C41 -81.9(6) . . . . ?
C29 Fe2 C42 C41 -164.0(10) . . . . ?
C45 Fe2 C42 C41 -38.1(6) . . . . ?
C26 Fe2 C42 C41 82.3(7) . . . . ?
C27 Fe2 C42 C41 123.8(6) . . . . ?
C28 Fe2 C42 C41 164.5(6) . . . . ?
C25 Fe2 C42 C41 53.8(14) . . . . ?
C43 Fe2 C42 C41 -119.8(8) . . . . ?
C41 C42 C43 C44 0.4(12) . . . . ?
Fe2 C42 C43 C44 -59.2(7) . . . . ?
C41 C42 C43 Fe2 59.6(7) . . . . ?
C29 Fe2 C43 C44 -79.0(7) . . . . ?
C45 Fe2 C43 C44 37.6(6) . . . . ?
C42 Fe2 C43 C44 118.6(8) . . . . ?
C26 Fe2 C43 C44 169.8(9) . . . . ?
C27 Fe2 C43 C44 -160.7(6) . . . . ?
C28 Fe2 C43 C44 -120.4(6) . . . . ?
C25 Fe2 C43 C44 -54.4(14) . . . . ?
C41 Fe2 C43 C44 81.2(6) . . . . ?
C44 Fe2 C43 C42 -118.6(8) . . . . ?
C29 Fe2 C43 C42 162.3(6) . . . . ?
C45 Fe2 C43 C42 -81.0(6) . . . . ?
C26 Fe2 C43 C42 51.2(12) . . . . ?
C27 Fe2 C43 C42 80.6(7) . . . . ?
C28 Fe2 C43 C42 121.0(6) . . . . ?
C25 Fe2 C43 C42 -173.0(11) . . . . ?
C41 Fe2 C43 C42 -37.4(6) . . . . ?
C42 C43 C44 C45 -0.5(12) . . . . ?
Fe2 C43 C44 C45 -59.8(7) . . . . ?
C42 C43 C44 Fe2 59.3(7) . . . . ?
C29 Fe2 C44 C45 -121.2(6) . . . . ?
C42 Fe2 C44 C45 81.3(6) . . . . ?
C26 Fe2 C44 C45 -46.3(16) . . . . ?
C27 Fe2 C44 C45 162.3(9) . . . . ?
C28 Fe2 C44 C45 -164.6(6) . . . . ?
C25 Fe2 C44 C45 -80.4(7) . . . . ?
C43 Fe2 C44 C45 119.2(8) . . . . ?
C41 Fe2 C44 C45 37.3(6) . . . . ?
C29 Fe2 C44 C43 119.6(6) . . . . ?
C45 Fe2 C44 C43 -119.2(8) . . . . ?
C42 Fe2 C44 C43 -37.9(6) . . . . ?
C26 Fe2 C44 C43 -165.5(12) . . . . ?
C27 Fe2 C44 C43 43.0(12) . . . . ?
C28 Fe2 C44 C43 76.2(7) . . . . ?
C25 Fe2 C44 C43 160.4(6) . . . . ?
C41 Fe2 C44 C43 -82.0(6) . . . . ?
C43 C44 C45 C41 0.4(12) . . . . ?
Fe2 C44 C45 C41 -59.7(7) . . . . ?
C43 C44 C45 C46 179.3(9) . . . . ?
Fe2 C44 C45 C46 119.3(10) . . . . ?
C43 C44 C45 Fe2 60.0(7) . . . . ?
C42 C41 C45 C44 -0.1(11) . . . . ?
Fe2 C41 C45 C44 59.2(7) . . . . ?
C42 C41 C45 C46 -179.0(10) . . . . ?
Fe2 C41 C45 C46 -119.7(10) . . . . ?
C42 C41 C45 Fe2 -59.4(7) . . . . ?
C29 Fe2 C45 C44 77.7(7) . . . . ?
C42 Fe2 C45 C44 -81.4(6) . . . . ?
C26 Fe2 C45 C44 164.7(6) . . . . ?
C27 Fe2 C45 C44 -155.6(13) . . . . ?
C28 Fe2 C45 C44 37.4(13) . . . . ?
C25 Fe2 C45 C44 121.5(6) . . . . ?
C43 Fe2 C45 C44 -37.6(6) . . . . ?
C41 Fe2 C45 C44 -119.8(8) . . . . ?
C44 Fe2 C45 C41 119.8(8) . . . . ?
C29 Fe2 C45 C41 -162.5(6) . . . . ?
C42 Fe2 C45 C41 38.3(6) . . . . ?
C26 Fe2 C45 C41 -75.5(7) . . . . ?
C27 Fe2 C45 C41 -35.8(16) . . . . ?
C28 Fe2 C45 C41 157.2(10) . . . . ?
C25 Fe2 C45 C41 -118.7(6) . . . . ?
C43 Fe2 C45 C41 82.1(6) . . . . ?
C44 Fe2 C45 C46 -118.1(11) . . . . ?
C29 Fe2 C45 C46 -40.4(10) . . . . ?
C42 Fe2 C45 C46 160.5(9) . . . . ?
C26 Fe2 C45 C46 46.6(10) . . . . ?
C27 Fe2 C45 C46 86.3(16) . . . . ?
C28 Fe2 C45 C46 -80.7(14) . . . . ?
C25 Fe2 C45 C46 3.4(9) . . . . ?
C43 Fe2 C45 C46 -155.7(9) . . . . ?
C41 Fe2 C45 C46 122.1(11) . . . . ?
C44 C45 C46 O47 -7.1(15) . . . . ?
C41 C45 C46 O47 171.7(9) . . . . ?
Fe2 C45 C46 O47 80.8(11) . . . . ?
C44 C45 C46 N48 172.0(9) . . . . ?
C41 C45 C46 N48 -9.2(15) . . . . ?
Fe2 C45 C46 N48 -100.1(10) . . . . ?
O47 C46 N48 C49 -6.4(15) . . . . ?
C45 C46 N48 C49 174.6(9) . . . . ?
C46 N48 C49 C50 166.8(9) . . . . ?
N48 C49 C50 C40 -73.8(12) . . . . ?
C39 C40 C50 C49 176.4(9) . . . . ?
