#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104289.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_7104289
loop_
_publ_author_name
'Zhang, Dong'
'Zhang, Qiong'
'Su, Jianhua'
'Tian, He'
_publ_section_title
;
 A dual-ion-switched molecular brake based on ferrocene.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1700
_journal_page_last               1702
_journal_paper_doi               10.1039/b823073k
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C46 H46 Fe N2 O3'
_chemical_formula_weight         730.70
_chemical_name_common
;1,1-Ferrocene-bis(2-(1,1,3-trimethyl-1H-benzo(e)indol-2(3H)-
ylidene)ethanone)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.495(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4657(8)
_cell_length_b                   19.9920(18)
_cell_length_c                   20.7193(18)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.777
_cell_measurement_theta_min      4.508
_cell_volume                     3828.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20822
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.214
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                4466
_reflns_number_total             7513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B823073K.txt
_cod_data_source_block           cd28570
_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      P2(1)/n
_cod_database_code               7104289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe Fe 1.05496(5) 0.73196(2) 1.01998(2) 0.04711(17) Uani 1 1 d . . .
N1 N 1.4521(3) 0.55865(13) 0.92748(14) 0.0559(7) Uani 1 1 d . . .
N2 N 0.6442(3) 0.67920(12) 0.76546(12) 0.0479(7) Uani 1 1 d . . .
O1 O 0.9834(3) 0.57635(12) 0.91366(12) 0.0682(7) Uani 1 1 d . . .
O2 O 0.7296(3) 0.82910(13) 0.92188(12) 0.0775(8) Uani 1 1 d . . .
O3 O 0.6769(8) 0.9395(3) 0.9904(3) 0.164(2) Uiso 1 1 d D . .
C1 C 0.9083(5) 0.65752(18) 1.01577(19) 0.0717(11) Uani 1 1 d . . .
H1 H 0.8209 0.6513 0.9810 0.086 Uiso 1 1 calc R . .
C2 C 0.9182(6) 0.6950(2) 1.0749(2) 0.0883(15) Uani 1 1 d . . .
H2 H 0.8391 0.7195 1.0880 0.106 Uiso 1 1 calc R . .
C3 C 1.0601(7) 0.6909(2) 1.1107(2) 0.0891(15) Uani 1 1 d . . .
H3A H 1.0982 0.7128 1.1532 0.107 Uiso 1 1 calc R . .
C4 C 1.1401(5) 0.65192(17) 1.07620(16) 0.0707(11) Uani 1 1 d . . .
H4 H 1.2432 0.6412 1.0904 0.085 Uiso 1 1 calc R . .
C5 C 1.0462(4) 0.63077(16) 1.01594(16) 0.0562(9) Uani 1 1 d . . .
C6 C 1.0829(4) 0.59451(16) 0.95884(16) 0.0515(8) Uani 1 1 d . . .
C7 C 1.2343(4) 0.58649(15) 0.96125(15) 0.0486(8) Uani 1 1 d . . .
H7 H 1.2944 0.6012 1.0003 0.058 Uiso 1 1 calc R . .
C8 C 1.3052(3) 0.56098(14) 0.91622(14) 0.0421(7) Uani 1 1 d . . .
C9 C 1.2463(3) 0.53105(14) 0.84743(14) 0.0419(7) Uani 1 1 d . . .
C10 C 1.3840(4) 0.51276(15) 0.82611(16) 0.0504(8) Uani 1 1 d . . .
C11 C 1.4996(4) 0.52927(16) 0.87461(18) 0.0552(9) Uani 1 1 d . . .
C12 C 1.6445(4) 0.5161(2) 0.8717(3) 0.0833(13) Uani 1 1 d . . .
H12 H 1.7209 0.5268 0.9066 0.100 Uiso 1 1 calc R . .
C13 C 1.6673(6) 0.4873(2) 0.8156(3) 0.0983(17) Uani 1 1 d . . .
H13 H 1.7616 0.4779 0.8121 0.118 Uiso 1 1 calc R . .
C14 C 1.5526(6) 0.4711(2) 0.7626(3) 0.0890(15) Uani 1 1 d . . .
C15 C 1.4059(5) 0.48359(16) 0.76686(19) 0.0656(10) Uani 1 1 d . . .
C16 C 1.2927(5) 0.46717(17) 0.71186(19) 0.0791(13) Uani 1 1 d . . .
H16 H 1.1970 0.4740 0.7146 0.095 Uiso 1 1 calc R . .
C17 C 1.3220(7) 0.4417(2) 0.6555(2) 0.1102(19) Uani 1 1 d . . .
H17 H 1.2465 0.4322 0.6198 0.132 Uiso 1 1 calc R . .
C18 C 1.4617(11) 0.4298(3) 0.6507(4) 0.152(3) Uani 1 1 d . . .
H18 H 1.4793 0.4121 0.6117 0.182 Uiso 1 1 calc R . .
C19 C 1.5771(8) 0.4432(3) 0.7020(3) 0.130(2) Uani 1 1 d . . .
H19 H 1.6709 0.4343 0.6975 0.156 Uiso 1 1 calc R . .
C20 C 1.1522(4) 0.46871(16) 0.85214(16) 0.0587(9) Uani 1 1 d . . .
H20A H 1.1100 0.4529 0.8085 0.088 Uiso 1 1 calc R . .
H20B H 1.0769 0.4803 0.8745 0.088 Uiso 1 1 calc R . .
H20C H 1.2115 0.4342 0.8763 0.088 Uiso 1 1 calc R . .
C21 C 1.1597(4) 0.58556(16) 0.80300(15) 0.0564(9) Uani 1 1 d . . .
H21A H 1.2220 0.6227 0.7997 0.085 Uiso 1 1 calc R . .
H21B H 1.0810 0.6004 0.8219 0.085 Uiso 1 1 calc R . .
H21C H 1.1221 0.5675 0.7598 0.085 Uiso 1 1 calc R . .
C22 C 1.5488(4) 0.58626(18) 0.98655(18) 0.0750(12) Uani 1 1 d . . .
H22A H 1.5425 0.6342 0.9856 0.113 Uiso 1 1 calc R . .
H22B H 1.6466 0.5729 0.9872 0.113 Uiso 1 1 calc R . .
H22C H 1.5206 0.5697 1.0254 0.113 Uiso 1 1 calc R . .
C23 C 1.0980(3) 0.76382(16) 0.93340(15) 0.0475(8) Uani 1 1 d . . .
H23 H 1.1044 0.7356 0.8954 0.057 Uiso 1 1 calc R . .
C24 C 1.2142(4) 0.78139(17) 0.98618(16) 0.0573(9) Uani 1 1 d . . .
H24 H 1.3150 0.7669 0.9916 0.069 Uiso 1 1 calc R . .
C25 C 1.1587(4) 0.82236(17) 1.03008(17) 0.0589(9) Uani 1 1 d . . .
H25 H 1.2143 0.8412 1.0715 0.071 Uiso 1 1 calc R . .
C26 C 1.0104(4) 0.83103(15) 1.00491(15) 0.0495(8) Uani 1 1 d . . .
H26 H 0.9447 0.8573 1.0256 0.059 Uiso 1 1 calc R . .
C27 C 0.9708(4) 0.79498(15) 0.94493(14) 0.0458(8) Uani 1 1 d . . .
C28 C 0.8191(4) 0.79051(17) 0.90638(16) 0.0518(8) Uani 1 1 d . . .
C29 C 0.7869(4) 0.74157(16) 0.85429(16) 0.0533(9) Uani 1 1 d . . .
H29 H 0.8645 0.7154 0.8486 0.064 Uiso 1 1 calc R . .
C30 C 0.6589(3) 0.72856(15) 0.81259(14) 0.0442(7) Uani 1 1 d . . .
C31 C 0.5101(3) 0.76214(15) 0.80606(14) 0.0412(7) Uani 1 1 d . . .
C32 C 0.4189(3) 0.72423(14) 0.74786(13) 0.0416(7) Uani 1 1 d . . .
C33 C 0.5021(4) 0.67596(15) 0.72802(13) 0.0441(8) Uani 1 1 d . . .
C34 C 0.4469(4) 0.63159(16) 0.67591(15) 0.0547(9) Uani 1 1 d . . .
H34 H 0.5051 0.5987 0.6634 0.066 Uiso 1 1 calc R . .
C35 C 0.3064(4) 0.63822(17) 0.64445(16) 0.0588(10) Uani 1 1 d . . .
H35 H 0.2683 0.6090 0.6101 0.071 Uiso 1 1 calc R . .
C36 C 0.2159(4) 0.68809(17) 0.66213(14) 0.0519(9) Uani 1 1 d . . .
C37 C 0.2721(4) 0.73217(15) 0.71607(14) 0.0489(8) Uani 1 1 d . . .
C38 C 0.1773(4) 0.78097(18) 0.73296(18) 0.0644(10) Uani 1 1 d . . .
H38 H 0.2111 0.8100 0.7680 0.077 Uiso 1 1 calc R . .
C39 C 0.0387(5) 0.7859(2) 0.6989(2) 0.0842(13) Uani 1 1 d . . .
H39 H -0.0215 0.8181 0.7111 0.101 Uiso 1 1 calc R . .
C40 C -0.0154(5) 0.7435(2) 0.6458(2) 0.0899(14) Uani 1 1 d . . .
H40 H -0.1107 0.7479 0.6225 0.108 Uiso 1 1 calc R . .
C41 C 0.0711(5) 0.6957(2) 0.62808(18) 0.0718(11) Uani 1 1 d . . .
H41 H 0.0339 0.6675 0.5928 0.086 Uiso 1 1 calc R . .
C42 C 0.4511(4) 0.74986(18) 0.86875(15) 0.0589(9) Uani 1 1 d . . .
H42A H 0.3573 0.7701 0.8636 0.088 Uiso 1 1 calc R . .
H42B H 0.5158 0.7693 0.9062 0.088 Uiso 1 1 calc R . .
H42C H 0.4435 0.7026 0.8756 0.088 Uiso 1 1 calc R . .
C43 C 0.5190(4) 0.83705(15) 0.78959(15) 0.0529(9) Uani 1 1 d . . .
H43A H 0.5533 0.8418 0.7495 0.079 Uiso 1 1 calc R . .
H43B H 0.5845 0.8591 0.8251 0.079 Uiso 1 1 calc R . .
H43C H 0.4247 0.8569 0.7840 0.079 Uiso 1 1 calc R . .
C44 C 0.7630(4) 0.63825(17) 0.75474(17) 0.0644(10) Uani 1 1 d . . .
H44A H 0.8299 0.6655 0.7375 0.097 Uiso 1 1 calc R . .
H44B H 0.7265 0.6034 0.7237 0.097 Uiso 1 1 calc R . .
H44C H 0.8116 0.6187 0.7959 0.097 Uiso 1 1 calc R . .
C46 C 0.6202(9) 1.0092(4) 0.9030(4) 0.206(3) Uiso 1 1 d . . .
H46A H 0.6175 0.9723 0.8731 0.309 Uiso 1 1 calc R . .
H46B H 0.6431 1.0496 0.8823 0.309 Uiso 1 1 calc R . .
H46C H 0.5275 1.0139 0.9142 0.309 Uiso 1 1 calc R . .
C45 C 0.7271(10) 0.9972(4) 0.9611(4) 0.215(4) Uiso 1 1 d D . .
H45A H 0.7363 1.0353 0.9907 0.258 Uiso 1 1 calc R . .
H45B H 0.8203 0.9886 0.9504 0.258 Uiso 1 1 calc R . .
H3 H 0.5807(18) 0.9179(9) 0.9797(8) 0.253(5) Uiso 1 1 d 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'
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
C1 Fe C5 40.74(14) . . ?
C1 Fe C27 105.78(15) . . ?
C5 Fe C27 125.71(13) . . ?
C1 Fe C23 117.41(14) . . ?
C5 Fe C23 106.96(13) . . ?
C27 Fe C23 41.06(12) . . ?
C1 Fe C26 126.27(15) . . ?
C5 Fe C26 163.82(14) . . ?
C27 Fe C26 40.79(11) . . ?
C23 Fe C26 68.46(13) . . ?
C1 Fe C2 40.98(15) . . ?
C5 Fe C2 68.65(15) . . ?
C27 Fe C2 117.51(19) . . ?
C23 Fe C2 151.85(19) . . ?
C26 Fe C2 107.61(16) . . ?
C1 Fe C4 68.31(17) . . ?
C5 Fe C4 41.22(13) . . ?
C27 Fe C4 165.33(13) . . ?
C23 Fe C4 128.46(14) . . ?
C26 Fe C4 153.41(13) . . ?
C2 Fe C4 67.50(19) . . ?
C1 Fe C3 67.89(19) . . ?
C5 Fe C3 68.22(15) . . ?
C27 Fe C3 152.09(17) . . ?
C23 Fe C3 166.40(19) . . ?
C26 Fe C3 119.70(15) . . ?
C2 Fe C3 39.83(17) . . ?
C4 Fe C3 39.74(15) . . ?
C1 Fe C25 164.46(16) . . ?
C5 Fe C25 154.28(15) . . ?
C27 Fe C25 68.26(13) . . ?
C23 Fe C25 68.22(13) . . ?
C26 Fe C25 40.07(13) . . ?
C2 Fe C25 127.71(16) . . ?
C4 Fe C25 120.86(16) . . ?
C3 Fe C25 110.22(18) . . ?
C1 Fe C24 152.69(15) . . ?
C5 Fe C24 119.63(15) . . ?
C27 Fe C24 68.52(13) . . ?
C23 Fe C24 40.71(12) . . ?
C26 Fe C24 67.75(14) . . ?
C2 Fe C24 165.70(18) . . ?
C4 Fe C24 110.16(16) . . ?
C3 Fe C24 129.5(2) . . ?
C25 Fe C24 40.22(13) . . ?
C8 N1 C11 111.7(3) . . ?
C8 N1 C22 124.1(3) . . ?
C11 N1 C22 124.2(3) . . ?
C30 N2 C33 111.4(2) . . ?
C30 N2 C44 123.6(3) . . ?
C33 N2 C44 125.0(3) . . ?
C45 O3 H3 129.0(14) . . ?
C5 C1 C2 108.0(4) . . ?
C5 C1 Fe 69.7(2) . . ?
C2 C1 Fe 70.0(2) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe C1 H1 126.0 . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 Fe 70.3(2) . . ?
C1 C2 Fe 69.0(2) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 109.3(4) . . ?
C4 C3 Fe 70.0(2) . . ?
C2 C3 Fe 69.9(2) . . ?
C4 C3 H3A 125.3 . . ?
C2 C3 H3A 125.3 . . ?
Fe C3 H3A 125.3 . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 Fe 70.2(2) . . ?
C5 C4 Fe 68.86(19) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.0 . . ?
C1 C5 C4 106.9(3) . . ?
C1 C5 C6 123.8(3) . . ?
C4 C5 C6 128.9(3) . . ?
C1 C5 Fe 69.6(2) . . ?
C4 C5 Fe 69.92(19) . . ?
C6 C5 Fe 120.2(2) . . ?
O1 C6 C7 126.1(3) . . ?
O1 C6 C5 118.4(3) . . ?
C7 C6 C5 115.5(3) . . ?
C8 C7 C6 131.0(3) . . ?
C8 C7 H7 114.5 . . ?
C6 C7 H7 114.5 . . ?
N1 C8 C7 122.2(3) . . ?
N1 C8 C9 107.4(3) . . ?
C7 C8 C9 130.4(3) . . ?
C10 C9 C8 101.7(2) . . ?
C10 C9 C21 112.2(3) . . ?
C8 C9 C21 108.5(2) . . ?
C10 C9 C20 111.6(3) . . ?
C8 C9 C20 110.7(2) . . ?
C21 C9 C20 111.6(3) . . ?
C11 C10 C15 119.9(3) . . ?
C11 C10 C9 109.5(3) . . ?
C15 C10 C9 130.7(3) . . ?
C10 C11 N1 109.7(3) . . ?
C10 C11 C12 123.9(4) . . ?
N1 C11 C12 126.3(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 C19 121.9(6) . . ?
C15 C14 C19 117.6(6) . . ?
C10 C15 C16 124.4(4) . . ?
C10 C15 C14 116.8(4) . . ?
C16 C15 C14 118.9(4) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.9(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.8(3) . . ?
C24 C23 Fe 70.48(17) . . ?
C27 C23 Fe 69.46(17) . . ?
C24 C23 H23 126.1 . . ?
C27 C23 H23 126.1 . . ?
Fe C23 H23 126.1 . . ?
C25 C24 C23 107.9(3) . . ?
C25 C24 Fe 69.8(2) . . ?
C23 C24 Fe 68.81(18) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
Fe C24 H24 126.1 . . ?
C26 C25 C24 108.4(3) . . ?
C26 C25 Fe 69.55(18) . . ?
C24 C25 Fe 69.98(19) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
Fe C25 H25 125.8 . . ?
C25 C26 C27 108.6(3) . . ?
C25 C26 Fe 70.38(18) . . ?
C27 C26 Fe 69.26(17) . . ?
C25 C26 H26 125.7 . . ?
C27 C26 H26 125.7 . . ?
Fe C26 H26 125.7 . . ?
C26 C27 C23 107.3(3) . . ?
C26 C27 C28 123.0(3) . . ?
C23 C27 C28 129.7(3) . . ?
C26 C27 Fe 69.95(17) . . ?
C23 C27 Fe 69.48(17) . . ?
C28 C27 Fe 123.3(2) . . ?
O2 C28 C29 124.9(3) . . ?
O2 C28 C27 117.3(3) . . ?
C29 C28 C27 117.8(3) . . ?
C30 C29 C28 128.7(3) . . ?
C30 C29 H29 115.7 . . ?
C28 C29 H29 115.7 . . ?
C29 C30 N2 122.1(3) . . ?
C29 C30 C31 130.4(3) . . ?
N2 C30 C31 107.5(2) . . ?
C32 C31 C42 110.0(3) . . ?
C32 C31 C30 101.7(2) . . ?
C42 C31 C30 110.4(2) . . ?
C32 C31 C43 110.9(2) . . ?
C42 C31 C43 112.9(3) . . ?
C30 C31 C43 110.5(2) . . ?
C33 C32 C37 120.9(3) . . ?
C33 C32 C31 109.0(3) . . ?
C37 C32 C31 130.1(3) . . ?
C32 C33 N2 110.4(3) . . ?
C32 C33 C34 122.3(3) . . ?
N2 C33 C34 127.3(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C41 C36 C35 121.7(3) . . ?
C41 C36 C37 118.8(3) . . ?
C35 C36 C37 119.5(3) . . ?
C32 C37 C38 125.0(3) . . ?
C32 C37 C36 117.2(3) . . ?
C38 C37 C36 117.9(3) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 121.1(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C31 C42 H42A 109.5 . . ?
C31 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C31 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C45 O3 104.8(7) . . ?
C46 C45 H45A 110.8 . . ?
O3 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O3 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
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
Fe C1 2.024(4) . ?
Fe C5 2.026(3) . ?
Fe C27 2.026(3) . ?
Fe C23 2.026(3) . ?
Fe C26 2.035(3) . ?
Fe C2 2.038(4) . ?
Fe C4 2.040(3) . ?
Fe C3 2.042(4) . ?
Fe C25 2.046(3) . ?
Fe C24 2.048(3) . ?
N1 C8 1.360(4) . ?
N1 C11 1.400(4) . ?
N1 C22 1.468(4) . ?
N2 C30 1.374(4) . ?
N2 C33 1.401(4) . ?
N2 C44 1.447(4) . ?
O1 C6 1.230(4) . ?
O2 C28 1.239(4) . ?
O3 C45 1.434(8) . ?
O3 H3 0.988(14) . ?
C1 C5 1.410(5) . ?
C1 C2 1.422(5) . ?
C1 H1 0.9800 . ?
C2 C3 1.390(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9800 . ?
C4 C5 1.431(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.491(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.361(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.535(4) . ?
C9 C10 1.510(4) . ?
C9 C21 1.543(4) . ?
C9 C20 1.547(4) . ?
C10 C11 1.356(4) . ?
C10 C15 1.414(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.356(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.432(6) . ?
C14 C19 1.437(7) . ?
C15 C16 1.423(5) . ?
C16 C17 1.357(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.417(4) . ?
C23 C27 1.421(4) . ?
C23 H23 0.9800 . ?
C24 C25 1.407(5) . ?
C24 H24 0.9800 . ?
C25 C26 1.398(5) . ?
C25 H25 0.9800 . ?
C26 C27 1.415(4) . ?
C26 H26 0.9800 . ?
C27 C28 1.487(4) . ?
C28 C29 1.440(4) . ?
C29 C30 1.353(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.540(4) . ?
C31 C32 1.524(4) . ?
C31 C42 1.540(4) . ?
C31 C43 1.542(4) . ?
C32 C33 1.364(4) . ?
C32 C37 1.412(4) . ?
C33 C34 1.408(4) . ?
C34 C35 1.355(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(5) . ?
C35 H35 0.9300 . ?
C36 C41 1.408(5) . ?
C36 C37 1.432(4) . ?
C37 C38 1.420(5) . ?
C38 C39 1.352(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C45 1.415(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 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
C27 Fe C1 C5 127.0(2) . . . . ?
C23 Fe C1 C5 84.4(2) . . . . ?
C26 Fe C1 C5 166.74(18) . . . . ?
C2 Fe C1 C5 -119.1(4) . . . . ?
C4 Fe C1 C5 -38.9(2) . . . . ?
C3 Fe C1 C5 -81.8(2) . . . . ?
C25 Fe C1 C5 -167.9(5) . . . . ?
C24 Fe C1 C5 53.3(4) . . . . ?
C5 Fe C1 C2 119.1(4) . . . . ?
C27 Fe C1 C2 -114.0(3) . . . . ?
C23 Fe C1 C2 -156.6(3) . . . . ?
C26 Fe C1 C2 -74.2(3) . . . . ?
C4 Fe C1 C2 80.2(3) . . . . ?
C3 Fe C1 C2 37.2(3) . . . . ?
C25 Fe C1 C2 -48.9(6) . . . . ?
C24 Fe C1 C2 172.4(3) . . . . ?
C5 C1 C2 C3 -0.3(4) . . . . ?
Fe C1 C2 C3 -59.8(3) . . . . ?
C5 C1 C2 Fe 59.6(2) . . . . ?
C1 Fe C2 C3 119.0(4) . . . . ?
C5 Fe C2 C3 81.2(3) . . . . ?
C27 Fe C2 C3 -158.6(2) . . . . ?
C23 Fe C2 C3 167.4(3) . . . . ?
C26 Fe C2 C3 -115.5(3) . . . . ?
C4 Fe C2 C3 36.6(2) . . . . ?
C25 Fe C2 C3 -75.8(3) . . . . ?
C24 Fe C2 C3 -46.8(8) . . . . ?
C5 Fe C2 C1 -37.8(2) . . . . ?
C27 Fe C2 C1 82.4(3) . . . . ?
C23 Fe C2 C1 48.4(4) . . . . ?
C26 Fe C2 C1 125.5(2) . . . . ?
C4 Fe C2 C1 -82.3(3) . . . . ?
C3 Fe C2 C1 -119.0(4) . . . . ?
C25 Fe C2 C1 165.2(2) . . . . ?
C24 Fe C2 C1 -165.8(6) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
Fe C2 C3 C4 -59.1(3) . . . . ?
C1 C2 C3 Fe 59.0(3) . . . . ?
C1 Fe C3 C4 82.2(3) . . . . ?
C5 Fe C3 C4 38.1(3) . . . . ?
C27 Fe C3 C4 164.2(3) . . . . ?
C23 Fe C3 C4 -33.5(9) . . . . ?
C26 Fe C3 C4 -157.5(2) . . . . ?
C2 Fe C3 C4 120.5(4) . . . . ?
C25 Fe C3 C4 -114.3(3) . . . . ?
C24 Fe C3 C4 -73.0(3) . . . . ?
C1 Fe C3 C2 -38.3(2) . . . . ?
C5 Fe C3 C2 -82.4(3) . . . . ?
C27 Fe C3 C2 43.7(5) . . . . ?
C23 Fe C3 C2 -154.0(6) . . . . ?
C26 Fe C3 C2 82.0(3) . . . . ?
C4 Fe C3 C2 -120.5(4) . . . . ?
C25 Fe C3 C2 125.2(3) . . . . ?
C24 Fe C3 C2 166.5(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
Fe C3 C4 C5 -58.6(2) . . . . ?
C2 C3 C4 Fe 59.0(3) . . . . ?
C1 Fe C4 C3 -81.1(3) . . . . ?
C5 Fe C4 C3 -119.5(4) . . . . ?
C27 Fe C4 C3 -149.8(6) . . . . ?
C23 Fe C4 C3 170.5(3) . . . . ?
C26 Fe C4 C3 47.8(5) . . . . ?
C2 Fe C4 C3 -36.7(3) . . . . ?
C25 Fe C4 C3 84.9(4) . . . . ?
C24 Fe C4 C3 128.2(3) . . . . ?
C1 Fe C4 C5 38.4(2) . . . . ?
C27 Fe C4 C5 -30.3(7) . . . . ?
C23 Fe C4 C5 -70.0(3) . . . . ?
C26 Fe C4 C5 167.3(3) . . . . ?
C2 Fe C4 C5 82.8(3) . . . . ?
C3 Fe C4 C5 119.5(4) . . . . ?
C25 Fe C4 C5 -155.6(2) . . . . ?
C24 Fe C4 C5 -112.3(2) . . . . ?
C2 C1 C5 C4 0.5(4) . . . . ?
Fe C1 C5 C4 60.3(2) . . . . ?
C2 C1 C5 C6 -173.2(3) . . . . ?
Fe C1 C5 C6 -113.4(3) . . . . ?
C2 C1 C5 Fe -59.8(2) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
Fe C4 C5 C1 -60.0(2) . . . . ?
C3 C4 C5 C6 172.7(3) . . . . ?
Fe C4 C5 C6 113.2(3) . . . . ?
C3 C4 C5 Fe 59.5(3) . . . . ?
C27 Fe C5 C1 -71.3(3) . . . . ?
C23 Fe C5 C1 -112.5(2) . . . . ?
C26 Fe C5 C1 -41.6(6) . . . . ?
C2 Fe C5 C1 38.0(2) . . . . ?
C4 Fe C5 C1 117.8(3) . . . . ?
C3 Fe C5 C1 81.0(3) . . . . ?
C25 Fe C5 C1 172.6(3) . . . . ?
C24 Fe C5 C1 -155.0(2) . . . . ?
C1 Fe C5 C4 -117.8(3) . . . . ?
C27 Fe C5 C4 171.0(2) . . . . ?
C23 Fe C5 C4 129.7(2) . . . . ?
C26 Fe C5 C4 -159.3(4) . . . . ?
C2 Fe C5 C4 -79.8(3) . . . . ?
C3 Fe C5 C4 -36.8(3) . . . . ?
C25 Fe C5 C4 54.8(4) . . . . ?
C24 Fe C5 C4 87.3(2) . . . . ?
C1 Fe C5 C6 118.1(4) . . . . ?
C27 Fe C5 C6 46.8(4) . . . . ?
C23 Fe C5 C6 5.5(3) . . . . ?
C26 Fe C5 C6 76.5(6) . . . . ?
C2 Fe C5 C6 156.1(4) . . . . ?
C4 Fe C5 C6 -124.2(4) . . . . ?
C3 Fe C5 C6 -161.0(4) . . . . ?
C25 Fe C5 C6 -69.4(4) . . . . ?
C24 Fe C5 C6 -36.9(3) . . . . ?
C1 C5 C6 O1 -13.4(5) . . . . ?
C4 C5 C6 O1 174.4(3) . . . . ?
Fe C5 C6 O1 -97.9(3) . . . . ?
C1 C5 C6 C7 164.3(3) . . . . ?
C4 C5 C6 C7 -7.9(5) . . . . ?
Fe C5 C6 C7 79.8(3) . . . . ?
O1 C6 C7 C8 3.0(6) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C11 N1 C8 C7 178.9(3) . . . . ?
C22 N1 C8 C7 -3.6(5) . . . . ?
C11 N1 C8 C9 -1.2(3) . . . . ?
C22 N1 C8 C9 176.3(3) . . . . ?
C6 C7 C8 N1 178.9(3) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
N1 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
N1 C8 C9 C21 -117.9(3) . . . . ?
C7 C8 C9 C21 62.0(4) . . . . ?
N1 C8 C9 C20 119.3(3) . . . . ?
C7 C8 C9 C20 -60.8(4) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C21 C9 C10 C11 116.0(3) . . . . ?
C20 C9 C10 C11 -117.8(3) . . . . ?
C8 C9 C10 C15 -179.2(3) . . . . ?
C21 C9 C10 C15 -63.4(4) . . . . ?
C20 C9 C10 C15 62.7(4) . . . . ?
C15 C10 C11 N1 178.6(3) . . . . ?
C9 C10 C11 N1 -1.0(3) . . . . ?
C15 C10 C11 C12 -3.4(5) . . . . ?
C9 C10 C11 C12 177.1(3) . . . . ?
C8 N1 C11 C10 1.4(4) . . . . ?
C22 N1 C11 C10 -176.1(3) . . . . ?
C8 N1 C11 C12 -176.6(3) . . . . ?
C22 N1 C11 C12 5.9(5) . . . . ?
C10 C11 C12 C13 2.3(5) . . . . ?
N1 C11 C12 C13 -180.0(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C12 C13 C14 C19 177.2(4) . . . . ?
C11 C10 C15 C16 -177.1(3) . . . . ?
C9 C10 C15 C16 2.3(5) . . . . ?
C11 C10 C15 C14 2.0(5) . . . . ?
C9 C10 C15 C14 -178.6(3) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C19 C14 C15 C10 -178.3(4) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C19 C14 C15 C16 0.8(5) . . . . ?
C10 C15 C16 C17 177.4(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 1.4(7) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C17 C18 C19 C14 -0.5(10) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
C15 C14 C19 C18 0.3(8) . . . . ?
C1 Fe C23 C24 -158.7(2) . . . . ?
C5 Fe C23 C24 -116.0(2) . . . . ?
C27 Fe C23 C24 118.7(3) . . . . ?
C26 Fe C23 C24 80.5(2) . . . . ?
C2 Fe C23 C24 167.7(3) . . . . ?
C4 Fe C23 C24 -75.6(3) . . . . ?
C3 Fe C23 C24 -48.8(7) . . . . ?
C25 Fe C23 C24 37.2(2) . . . . ?
C1 Fe C23 C27 82.6(2) . . . . ?
C5 Fe C23 C27 125.4(2) . . . . ?
C26 Fe C23 C27 -38.18(18) . . . . ?
C2 Fe C23 C27 49.1(4) . . . . ?
C4 Fe C23 C27 165.7(2) . . . . ?
C3 Fe C23 C27 -167.5(6) . . . . ?
C25 Fe C23 C27 -81.4(2) . . . . ?
C24 Fe C23 C27 -118.7(3) . . . . ?
C27 C23 C24 C25 0.6(4) . . . . ?
Fe C23 C24 C25 -59.1(2) . . . . ?
C27 C23 C24 Fe 59.7(2) . . . . ?
C1 Fe C24 C25 164.1(3) . . . . ?
C5 Fe C24 C25 -158.9(2) . . . . ?
C27 Fe C24 C25 81.3(2) . . . . ?
C23 Fe C24 C25 119.6(3) . . . . ?
C26 Fe C24 C25 37.19(19) . . . . ?
C2 Fe C24 C25 -36.5(8) . . . . ?
C4 Fe C24 C25 -114.3(2) . . . . ?
C3 Fe C24 C25 -73.7(3) . . . . ?
C1 Fe C24 C23 44.6(4) . . . . ?
C5 Fe C24 C23 81.6(2) . . . . ?
C27 Fe C24 C23 -38.27(19) . . . . ?
C26 Fe C24 C23 -82.4(2) . . . . ?
C2 Fe C24 C23 -156.0(7) . . . . ?
C4 Fe C24 C23 126.1(2) . . . . ?
C3 Fe C24 C23 166.7(2) . . . . ?
C25 Fe C24 C23 -119.6(3) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
Fe C24 C25 C26 -59.1(2) . . . . ?
C23 C24 C25 Fe 58.4(2) . . . . ?
C1 Fe C25 C26 -32.4(6) . . . . ?
C5 Fe C25 C26 165.9(3) . . . . ?
C27 Fe C25 C26 37.63(19) . . . . ?
C23 Fe C25 C26 82.0(2) . . . . ?
C2 Fe C25 C26 -71.0(3) . . . . ?
C4 Fe C25 C26 -155.2(2) . . . . ?
C3 Fe C25 C26 -112.5(2) . . . . ?
C24 Fe C25 C26 119.7(3) . . . . ?
C1 Fe C25 C24 -152.1(5) . . . . ?
C5 Fe C25 C24 46.3(4) . . . . ?
C27 Fe C25 C24 -82.0(2) . . . . ?
C23 Fe C25 C24 -37.65(19) . . . . ?
C26 Fe C25 C24 -119.7(3) . . . . ?
C2 Fe C25 C24 169.3(3) . . . . ?
C4 Fe C25 C24 85.1(2) . . . . ?
C3 Fe C25 C24 127.9(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
Fe C25 C26 C27 -58.9(2) . . . . ?
C24 C25 C26 Fe 59.4(2) . . . . ?
C1 Fe C26 C25 169.7(2) . . . . ?
C5 Fe C26 C25 -157.8(4) . . . . ?
C27 Fe C26 C25 -119.8(3) . . . . ?
C23 Fe C26 C25 -81.3(2) . . . . ?
C2 Fe C26 C25 128.3(3) . . . . ?
C4 Fe C26 C25 53.5(4) . . . . ?
C3 Fe C26 C25 86.6(3) . . . . ?
C24 Fe C26 C25 -37.3(2) . . . . ?
C1 Fe C26 C27 -70.5(2) . . . . ?
C5 Fe C26 C27 -38.0(6) . . . . ?
C23 Fe C26 C27 38.42(19) . . . . ?
C2 Fe C26 C27 -111.9(2) . . . . ?
C4 Fe C26 C27 173.3(3) . . . . ?
C3 Fe C26 C27 -153.7(3) . . . . ?
C25 Fe C26 C27 119.8(3) . . . . ?
C24 Fe C26 C27 82.4(2) . . . . ?
C25 C26 C27 C23 -0.1(3) . . . . ?
Fe C26 C27 C23 -59.7(2) . . . . ?
C25 C26 C27 C28 177.0(3) . . . . ?
Fe C26 C27 C28 117.4(3) . . . . ?
C25 C26 C27 Fe 59.6(2) . . . . ?
C24 C23 C27 C26 -0.3(3) . . . . ?
Fe C23 C27 C26 60.0(2) . . . . ?
C24 C23 C27 C28 -177.1(3) . . . . ?
Fe C23 C27 C28 -116.8(3) . . . . ?
C24 C23 C27 Fe -60.3(2) . . . . ?
C1 Fe C27 C26 127.8(2) . . . . ?
C5 Fe C27 C26 167.8(2) . . . . ?
C23 Fe C27 C26 -118.3(3) . . . . ?
C2 Fe C27 C26 85.3(2) . . . . ?
C4 Fe C27 C26 -168.1(6) . . . . ?
C3 Fe C27 C26 55.4(4) . . . . ?
C25 Fe C27 C26 -37.0(2) . . . . ?
C24 Fe C27 C26 -80.4(2) . . . . ?
C1 Fe C27 C23 -113.8(2) . . . . ?
C5 Fe C27 C23 -73.9(2) . . . . ?
C26 Fe C27 C23 118.3(3) . . . . ?
C2 Fe C27 C23 -156.3(2) . . . . ?
C4 Fe C27 C23 -49.7(7) . . . . ?
C3 Fe C27 C23 173.8(4) . . . . ?
C25 Fe C27 C23 81.4(2) . . . . ?
C24 Fe C27 C23 37.95(19) . . . . ?
C1 Fe C27 C28 10.9(3) . . . . ?
C5 Fe C27 C28 50.9(3) . . . . ?
C23 Fe C27 C28 124.7(3) . . . . ?
C26 Fe C27 C28 -116.9(4) . . . . ?
C2 Fe C27 C28 -31.6(3) . . . . ?
C4 Fe C27 C28 75.0(7) . . . . ?
C3 Fe C27 C28 -61.5(5) . . . . ?
C25 Fe C27 C28 -153.9(3) . . . . ?
C24 Fe C27 C28 162.7(3) . . . . ?
C26 C27 C28 O2 12.5(5) . . . . ?
C23 C27 C28 O2 -171.2(3) . . . . ?
Fe C27 C28 O2 98.8(3) . . . . ?
C26 C27 C28 C29 -167.1(3) . . . . ?
C23 C27 C28 C29 9.2(5) . . . . ?
Fe C27 C28 C29 -80.7(4) . . . . ?
O2 C28 C29 C30 1.0(6) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C28 C29 C30 N2 -179.1(3) . . . . ?
C28 C29 C30 C31 1.7(6) . . . . ?
C33 N2 C30 C29 -179.3(3) . . . . ?
C44 N2 C30 C29 -1.8(5) . . . . ?
C33 N2 C30 C31 0.0(3) . . . . ?
C44 N2 C30 C31 177.5(3) . . . . ?
C29 C30 C31 C32 177.8(3) . . . . ?
N2 C30 C31 C32 -1.5(3) . . . . ?
C29 C30 C31 C42 -65.5(4) . . . . ?
N2 C30 C31 C42 115.2(3) . . . . ?
C29 C30 C31 C43 60.0(4) . . . . ?
N2 C30 C31 C43 -119.3(3) . . . . ?
C42 C31 C32 C33 -114.5(3) . . . . ?
C30 C31 C32 C33 2.5(3) . . . . ?
C43 C31 C32 C33 120.0(3) . . . . ?
C42 C31 C32 C37 64.6(4) . . . . ?
C30 C31 C32 C37 -178.4(3) . . . . ?
C43 C31 C32 C37 -61.0(4) . . . . ?
C37 C32 C33 N2 178.2(3) . . . . ?
C31 C32 C33 N2 -2.6(3) . . . . ?
C37 C32 C33 C34 -0.6(5) . . . . ?
C31 C32 C33 C34 178.6(3) . . . . ?
C30 N2 C33 C32 1.7(3) . . . . ?
C44 N2 C33 C32 -175.8(3) . . . . ?
C30 N2 C33 C34 -179.6(3) . . . . ?
C44 N2 C33 C34 2.9(5) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
N2 C33 C34 C35 -177.8(3) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C41 178.4(3) . . . . ?
C34 C35 C36 C37 -1.7(5) . . . . ?
C33 C32 C37 C38 -179.8(3) . . . . ?
C31 C32 C37 C38 1.3(5) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C31 C32 C37 C36 -179.6(3) . . . . ?
C41 C36 C37 C32 -178.3(3) . . . . ?
C35 C36 C37 C32 1.8(4) . . . . ?
C41 C36 C37 C38 0.8(5) . . . . ?
C35 C36 C37 C38 -179.1(3) . . . . ?
C32 C37 C38 C39 178.6(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C39 C40 C41 C36 -0.4(7) . . . . ?
C35 C36 C41 C40 179.5(4) . . . . ?
C37 C36 C41 C40 -0.4(6) . . . . ?
