#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015278.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_7015278
loop_
_publ_author_name
'Unverhau, Kerstin'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Synthesis of [3]ferrocenophane-bridged Cp-amido zirconium complexes
 and ansa-zirconocene complexes and their use in catalytic
 polymerisation reactions.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3724
_journal_page_last               3736
_journal_paper_doi               10.1039/c0dt01430c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C29 H29 Fe N O'
_chemical_formula_weight         463.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.07(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.501(1)
_cell_length_b                   13.098(1)
_cell_length_c                   18.067(1)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2286.2(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14863
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0617
_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)+(0.0786P)²+0.8252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                3495
_reflns_number_total             5419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01430c.txt
_cod_data_source_block           erk3815
_cod_original_cell_volume        2286.2(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.35117(4) -0.03146(3) 0.33492(2) 0.03079(17) Uani 1 1 d . . .
O1 O 0.07641(19) 0.19576(15) 0.29433(12) 0.0298(5) Uani 1 1 d . . .
H1 H 0.0142 0.1519 0.2734 0.045 Uiso 1 1 calc R . .
N1 N -0.0860(2) 0.0302(2) 0.22729(16) 0.0358(6) Uani 1 1 d . . .
C1 C 0.3434(4) -0.0347(3) 0.22209(19) 0.0384(8) Uani 1 1 d . . .
C2 C 0.4241(4) -0.1182(3) 0.2677(2) 0.0509(10) Uani 1 1 d . . .
H2 H 0.4052 -0.1886 0.2559 0.061 Uiso 1 1 calc R . .
C3 C 0.5373(4) -0.0774(4) 0.3336(2) 0.0584(12) Uani 1 1 d . . .
H3 H 0.6071 -0.1159 0.3739 0.070 Uiso 1 1 calc R . .
C4 C 0.5287(4) 0.0305(3) 0.3293(2) 0.0483(10) Uani 1 1 d . . .
H4 H 0.5907 0.0773 0.3662 0.058 Uiso 1 1 calc R . .
C5 C 0.4103(3) 0.0558(3) 0.2597(2) 0.0387(8) Uani 1 1 d . . .
H5 H 0.3808 0.1231 0.2414 0.046 Uiso 1 1 calc R . .
C6 C 0.2064(4) -0.0396(3) 0.1510(2) 0.0485(9) Uani 1 1 d . . .
H6 H 0.2208 -0.0039 0.1059 0.058 Uiso 1 1 calc R . .
C7 C 0.1620(5) -0.1465(4) 0.1220(3) 0.0753(14) Uani 1 1 d . . .
H7A H 0.2311 -0.1780 0.1052 0.113 Uiso 1 1 calc R . .
H7B H 0.0724 -0.1445 0.0762 0.113 Uiso 1 1 calc R . .
H7C H 0.1537 -0.1867 0.1656 0.113 Uiso 1 1 calc R . .
C8 C 0.0911(4) 0.0207(3) 0.16528(19) 0.0422(8) Uani 1 1 d . . .
H8A H 0.1266 0.0900 0.1844 0.051 Uiso 1 1 calc R . .
H8B H 0.0118 0.0286 0.1129 0.051 Uiso 1 1 calc R . .
C9 C 0.0372(3) -0.0262(2) 0.22543(18) 0.0339(7) Uani 1 1 d . . .
H9 H 0.0071 -0.0976 0.2075 0.041 Uiso 1 1 calc R . .
C10 C 0.1462(3) -0.0316(2) 0.31170(17) 0.0262(6) Uani 1 1 d . . .
C11 C 0.2086(3) -0.1257(2) 0.34845(19) 0.0343(7) Uani 1 1 d . . .
H11 H 0.1828 -0.1915 0.3254 0.041 Uiso 1 1 calc R . .
C12 C 0.3146(3) -0.1052(2) 0.42441(19) 0.0339(7) Uani 1 1 d . . .
H12 H 0.3733 -0.1543 0.4605 0.041 Uiso 1 1 calc R . .
C13 C 0.3176(3) 0.0025(2) 0.43704(17) 0.0280(6) Uani 1 1 d . . .
H13 H 0.3792 0.0375 0.4833 0.034 Uiso 1 1 calc R . .
C14 C 0.2122(3) 0.0493(2) 0.36837(17) 0.0235(6) Uani 1 1 d . . .
C15 C -0.1901(4) 0.0552(3) 0.1471(2) 0.0543(10) Uani 1 1 d . . .
H15A H -0.2735 0.0817 0.1522 0.081 Uiso 1 1 calc R . .
H15B H -0.2135 -0.0064 0.1137 0.081 Uiso 1 1 calc R . .
H15C H -0.1528 0.1070 0.1219 0.081 Uiso 1 1 calc R . .
C16 C -0.1518(4) -0.0328(3) 0.2693(2) 0.0468(9) Uani 1 1 d . . .
H16A H -0.2276 0.0056 0.2750 0.070 Uiso 1 1 calc R . .
H16B H -0.0833 -0.0509 0.3227 0.070 Uiso 1 1 calc R . .
H16C H -0.1885 -0.0951 0.2383 0.070 Uiso 1 1 calc R . .
C17 C 0.1703(3) 0.1600(2) 0.37015(17) 0.0256(6) Uani 1 1 d . . .
C18 C 0.1135(3) 0.1702(2) 0.43689(18) 0.0282(6) Uani 1 1 d . . .
C19 C -0.0022(4) 0.1266(3) 0.4421(2) 0.0395(8) Uani 1 1 d . . .
H19 H -0.0600 0.0827 0.4007 0.047 Uiso 1 1 calc R . .
C20 C -0.0339(4) 0.1475(3) 0.5090(2) 0.0492(10) Uani 1 1 d . . .
H20 H -0.1136 0.1177 0.5128 0.059 Uiso 1 1 calc R . .
C21 C 0.0499(4) 0.2111(3) 0.5696(2) 0.0473(9) Uani 1 1 d . . .
H21 H 0.0276 0.2248 0.6147 0.057 Uiso 1 1 calc R . .
C22 C 0.1653(4) 0.2545(3) 0.5646(2) 0.0405(8) Uani 1 1 d . . .
H22 H 0.2228 0.2983 0.6062 0.049 Uiso 1 1 calc R . .
C23 C 0.1977(3) 0.2340(2) 0.49846(18) 0.0309(7) Uani 1 1 d . . .
C24 C 0.3109(3) 0.2726(2) 0.47730(17) 0.0296(7) Uani 1 1 d . . .
C25 C 0.4172(3) 0.3400(2) 0.5171(2) 0.0388(8) Uani 1 1 d . . .
H25 H 0.4300 0.3654 0.5688 0.047 Uiso 1 1 calc R . .
C26 C 0.5044(3) 0.3698(3) 0.4803(2) 0.0454(9) Uani 1 1 d . . .
H26 H 0.5797 0.4142 0.5077 0.054 Uiso 1 1 calc R . .
C27 C 0.4833(3) 0.3358(3) 0.4043(2) 0.0416(8) Uani 1 1 d . . .
H27 H 0.5412 0.3597 0.3786 0.050 Uiso 1 1 calc R . .
C28 C 0.3784(3) 0.2670(2) 0.36488(19) 0.0345(7) Uani 1 1 d . . .
H28 H 0.3652 0.2429 0.3128 0.041 Uiso 1 1 calc R . .
C29 C 0.2929(3) 0.2334(2) 0.40189(17) 0.0267(6) 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'
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 C2 41.62(14) . . ?
C1 Fe C10 99.94(13) . . ?
C2 Fe C10 119.84(15) . . ?
C1 Fe C11 111.81(14) . . ?
C2 Fe C11 101.66(15) . . ?
C10 Fe C11 41.33(12) . . ?
C1 Fe C12 147.91(14) . . ?
C2 Fe C12 116.26(14) . . ?
C10 Fe C12 69.49(12) . . ?
C11 Fe C12 40.61(13) . . ?
C1 Fe C5 40.63(14) . . ?
C2 Fe C5 68.31(15) . . ?
C10 Fe C5 115.91(12) . . ?
C11 Fe C5 148.14(14) . . ?
C12 Fe C5 170.86(14) . . ?
C1 Fe C3 69.08(14) . . ?
C2 Fe C3 40.69(16) . . ?
C10 Fe C3 159.44(16) . . ?
C11 Fe C3 125.04(16) . . ?
C12 Fe C3 110.17(14) . . ?
C5 Fe C3 67.60(15) . . ?
C1 Fe C13 164.01(13) . . ?
C2 Fe C13 154.00(14) . . ?
C10 Fe C13 69.18(11) . . ?
C11 Fe C13 68.26(12) . . ?
C12 Fe C13 40.72(12) . . ?
C5 Fe C13 132.58(13) . . ?
C3 Fe C13 124.84(14) . . ?
C1 Fe C4 68.79(14) . . ?
C2 Fe C4 68.33(16) . . ?
C10 Fe C4 153.38(14) . . ?
C11 Fe C4 164.90(14) . . ?
C12 Fe C4 132.45(14) . . ?
C5 Fe C4 40.25(14) . . ?
C3 Fe C4 40.16(17) . . ?
C13 Fe C4 115.61(14) . . ?
C1 Fe C14 123.56(12) . . ?
C2 Fe C14 159.63(14) . . ?
C10 Fe C14 41.32(11) . . ?
C11 Fe C14 68.77(12) . . ?
C12 Fe C14 68.84(11) . . ?
C5 Fe C14 109.84(12) . . ?
C3 Fe C14 159.02(16) . . ?
C13 Fe C14 40.68(11) . . ?
C4 Fe C14 124.30(14) . . ?
C16 N1 C15 108.5(3) . . ?
C16 N1 C9 108.7(3) . . ?
C15 N1 C9 113.7(3) . . ?
C5 C1 C2 107.1(3) . . ?
C5 C1 C6 125.1(3) . . ?
C2 C1 C6 127.6(3) . . ?
C5 C1 Fe 71.23(18) . . ?
C2 C1 Fe 69.64(18) . . ?
C6 C1 Fe 120.8(2) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Fe 70.9(2) . . ?
C1 C2 Fe 68.74(18) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe 70.61(19) . . ?
C2 C3 Fe 68.40(19) . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 Fe 69.2(2) . . ?
C5 C4 Fe 69.01(19) . . ?
C1 C5 C4 109.3(3) . . ?
C1 C5 Fe 68.14(18) . . ?
C4 C5 Fe 70.7(2) . . ?
C7 C6 C1 113.5(3) . . ?
C7 C6 C8 112.1(3) . . ?
C1 C6 C8 112.5(3) . . ?
C9 C8 C6 116.3(3) . . ?
N1 C9 C10 107.9(2) . . ?
N1 C9 C8 112.3(3) . . ?
C10 C9 C8 113.8(3) . . ?
C11 C10 C14 107.3(3) . . ?
C11 C10 C9 122.4(3) . . ?
C14 C10 C9 130.2(3) . . ?
C11 C10 Fe 69.42(17) . . ?
C14 C10 Fe 71.16(16) . . ?
C9 C10 Fe 121.4(2) . . ?
C12 C11 C10 109.3(3) . . ?
C12 C11 Fe 70.34(18) . . ?
C10 C11 Fe 69.24(17) . . ?
C11 C12 C13 107.6(3) . . ?
C11 C12 Fe 69.04(17) . . ?
C13 C12 Fe 70.14(17) . . ?
C12 C13 C14 108.8(3) . . ?
C12 C13 Fe 69.14(16) . . ?
C14 C13 Fe 70.28(16) . . ?
C13 C14 C10 107.0(2) . . ?
C13 C14 C17 121.3(3) . . ?
C10 C14 C17 130.6(2) . . ?
C13 C14 Fe 69.04(15) . . ?
C10 C14 Fe 67.51(15) . . ?
C17 C14 Fe 137.29(19) . . ?
O1 C17 C14 113.1(2) . . ?
O1 C17 C29 108.7(2) . . ?
C14 C17 C29 113.6(2) . . ?
O1 C17 C18 113.0(2) . . ?
C14 C17 C18 107.5(2) . . ?
C29 C17 C18 100.3(2) . . ?
C19 C18 C23 119.6(3) . . ?
C19 C18 C17 129.6(3) . . ?
C23 C18 C17 110.8(2) . . ?
C18 C19 C20 119.4(3) . . ?
C21 C20 C19 120.6(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 119.7(3) . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 C24 130.6(3) . . ?
C18 C23 C24 108.8(2) . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 C23 130.7(3) . . ?
C29 C24 C23 108.2(3) . . ?
C26 C25 C24 118.8(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 C29 119.6(3) . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 C17 129.0(3) . . ?
C24 C29 C17 111.7(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
Fe C1 2.008(3) . ?
Fe C2 2.020(3) . ?
Fe C10 2.025(3) . ?
Fe C11 2.028(3) . ?
Fe C12 2.045(3) . ?
Fe C5 2.049(3) . ?
Fe C3 2.053(3) . ?
Fe C13 2.058(3) . ?
Fe C4 2.072(3) . ?
Fe C14 2.075(3) . ?
O1 C17 1.417(3) . ?
N1 C16 1.464(4) . ?
N1 C15 1.470(4) . ?
N1 C9 1.501(4) . ?
C1 C5 1.409(5) . ?
C1 C2 1.431(5) . ?
C1 C6 1.509(5) . ?
C2 C3 1.417(6) . ?
C3 C4 1.416(6) . ?
C4 C5 1.418(5) . ?
C6 C7 1.504(5) . ?
C6 C8 1.550(5) . ?
C8 C9 1.536(5) . ?
C9 C10 1.532(4) . ?
C10 C11 1.430(4) . ?
C10 C14 1.447(4) . ?
C11 C12 1.413(5) . ?
C12 C13 1.427(4) . ?
C13 C14 1.437(4) . ?
C14 C17 1.520(4) . ?
C17 C29 1.526(4) . ?
C17 C18 1.547(4) . ?
C18 C19 1.379(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.400(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.373(5) . ?
C22 C23 1.391(4) . ?
C23 C24 1.474(4) . ?
C24 C25 1.383(4) . ?
C24 C29 1.398(4) . ?
C25 C26 1.383(5) . ?
C26 C27 1.376(5) . ?
C27 C28 1.385(4) . ?
C28 C29 1.385(4) . ?
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
C2 Fe C1 C5 -117.2(3) . . . . ?
C10 Fe C1 C5 118.50(19) . . . . ?
C11 Fe C1 C5 159.82(19) . . . . ?
C12 Fe C1 C5 -174.5(2) . . . . ?
C3 Fe C1 C5 -79.6(2) . . . . ?
C13 Fe C1 C5 72.8(5) . . . . ?
C4 Fe C1 C5 -36.4(2) . . . . ?
C14 Fe C1 C5 81.5(2) . . . . ?
C10 Fe C1 C2 -124.3(2) . . . . ?
C11 Fe C1 C2 -83.0(2) . . . . ?
C12 Fe C1 C2 -57.2(3) . . . . ?
C5 Fe C1 C2 117.2(3) . . . . ?
C3 Fe C1 C2 37.6(2) . . . . ?
C13 Fe C1 C2 -170.0(4) . . . . ?
C4 Fe C1 C2 80.8(2) . . . . ?
C14 Fe C1 C2 -161.3(2) . . . . ?
C2 Fe C1 C6 122.4(4) . . . . ?
C10 Fe C1 C6 -1.9(3) . . . . ?
C11 Fe C1 C6 39.5(3) . . . . ?
C12 Fe C1 C6 65.2(4) . . . . ?
C5 Fe C1 C6 -120.4(4) . . . . ?
C3 Fe C1 C6 160.1(3) . . . . ?
C13 Fe C1 C6 -47.5(6) . . . . ?
C4 Fe C1 C6 -156.8(3) . . . . ?
C14 Fe C1 C6 -38.8(3) . . . . ?
C5 C1 C2 C3 1.4(4) . . . . ?
C6 C1 C2 C3 -174.1(3) . . . . ?
Fe C1 C2 C3 -60.3(2) . . . . ?
C5 C1 C2 Fe 61.8(2) . . . . ?
C6 C1 C2 Fe -113.7(3) . . . . ?
C1 Fe C2 C3 119.0(3) . . . . ?
C10 Fe C2 C3 -171.3(2) . . . . ?
C11 Fe C2 C3 -131.2(2) . . . . ?
C12 Fe C2 C3 -90.9(3) . . . . ?
C5 Fe C2 C3 80.4(3) . . . . ?
C13 Fe C2 C3 -67.3(4) . . . . ?
C4 Fe C2 C3 36.9(2) . . . . ?
C14 Fe C2 C3 169.2(3) . . . . ?
C10 Fe C2 C1 69.8(2) . . . . ?
C11 Fe C2 C1 109.8(2) . . . . ?
C12 Fe C2 C1 150.1(2) . . . . ?
C5 Fe C2 C1 -38.5(2) . . . . ?
C3 Fe C2 C1 -119.0(3) . . . . ?
C13 Fe C2 C1 173.7(3) . . . . ?
C4 Fe C2 C1 -82.0(2) . . . . ?
C14 Fe C2 C1 50.2(5) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
Fe C2 C3 C4 -59.4(2) . . . . ?
C1 C2 C3 Fe 59.0(2) . . . . ?
C1 Fe C3 C4 81.5(2) . . . . ?
C2 Fe C3 C4 120.0(3) . . . . ?
C10 Fe C3 C4 142.0(4) . . . . ?
C11 Fe C3 C4 -175.9(2) . . . . ?
C12 Fe C3 C4 -132.8(2) . . . . ?
C5 Fe C3 C4 37.7(2) . . . . ?
C13 Fe C3 C4 -89.5(2) . . . . ?
C14 Fe C3 C4 -49.5(5) . . . . ?
C1 Fe C3 C2 -38.5(2) . . . . ?
C10 Fe C3 C2 22.0(5) . . . . ?
C11 Fe C3 C2 64.1(3) . . . . ?
C12 Fe C3 C2 107.2(2) . . . . ?
C5 Fe C3 C2 -82.3(2) . . . . ?
C13 Fe C3 C2 150.5(2) . . . . ?
C4 Fe C3 C2 -120.0(3) . . . . ?
C14 Fe C3 C2 -169.5(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
Fe C3 C4 C5 -58.7(2) . . . . ?
C2 C3 C4 Fe 58.1(2) . . . . ?
C1 Fe C4 C3 -82.3(2) . . . . ?
C2 Fe C4 C3 -37.4(2) . . . . ?
C10 Fe C4 C3 -151.1(3) . . . . ?
C11 Fe C4 C3 13.0(6) . . . . ?
C12 Fe C4 C3 68.9(3) . . . . ?
C5 Fe C4 C3 -119.0(3) . . . . ?
C13 Fe C4 C3 114.5(2) . . . . ?
C14 Fe C4 C3 160.8(2) . . . . ?
C1 Fe C4 C5 36.7(2) . . . . ?
C2 Fe C4 C5 81.6(2) . . . . ?
C10 Fe C4 C5 -32.1(4) . . . . ?
C11 Fe C4 C5 132.0(5) . . . . ?
C12 Fe C4 C5 -172.04(19) . . . . ?
C3 Fe C4 C5 119.0(3) . . . . ?
C13 Fe C4 C5 -126.5(2) . . . . ?
C14 Fe C4 C5 -80.2(2) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C6 C1 C5 C4 173.8(3) . . . . ?
Fe C1 C5 C4 58.9(2) . . . . ?
C2 C1 C5 Fe -60.7(2) . . . . ?
C6 C1 C5 Fe 114.9(3) . . . . ?
C3 C4 C5 C1 1.6(4) . . . . ?
Fe C4 C5 C1 -57.3(2) . . . . ?
C3 C4 C5 Fe 58.9(2) . . . . ?
C2 Fe C5 C1 39.5(2) . . . . ?
C10 Fe C5 C1 -74.2(2) . . . . ?
C11 Fe C5 C1 -37.4(3) . . . . ?
C12 Fe C5 C1 161.2(7) . . . . ?
C3 Fe C5 C1 83.5(2) . . . . ?
C13 Fe C5 C1 -159.06(18) . . . . ?
C4 Fe C5 C1 121.1(3) . . . . ?
C14 Fe C5 C1 -118.82(19) . . . . ?
C1 Fe C5 C4 -121.1(3) . . . . ?
C2 Fe C5 C4 -81.6(2) . . . . ?
C10 Fe C5 C4 164.6(2) . . . . ?
C11 Fe C5 C4 -158.5(2) . . . . ?
C12 Fe C5 C4 40.1(9) . . . . ?
C3 Fe C5 C4 -37.6(2) . . . . ?
C13 Fe C5 C4 79.8(3) . . . . ?
C14 Fe C5 C4 120.1(2) . . . . ?
C5 C1 C6 C7 178.4(3) . . . . ?
C2 C1 C6 C7 -6.9(5) . . . . ?
Fe C1 C6 C7 -93.9(4) . . . . ?
C5 C1 C6 C8 -53.0(4) . . . . ?
C2 C1 C6 C8 121.7(4) . . . . ?
Fe C1 C6 C8 34.8(4) . . . . ?
C7 C6 C8 C9 57.8(4) . . . . ?
C1 C6 C8 C9 -71.5(4) . . . . ?
C16 N1 C9 C10 -68.1(3) . . . . ?
C15 N1 C9 C10 171.0(3) . . . . ?
C16 N1 C9 C8 165.8(3) . . . . ?
C15 N1 C9 C8 44.8(4) . . . . ?
C6 C8 C9 N1 -172.7(3) . . . . ?
C6 C8 C9 C10 64.5(4) . . . . ?
N1 C9 C10 C11 127.6(3) . . . . ?
C8 C9 C10 C11 -107.2(3) . . . . ?
N1 C9 C10 C14 -57.0(4) . . . . ?
C8 C9 C10 C14 68.2(4) . . . . ?
N1 C9 C10 Fe -148.2(2) . . . . ?
C8 C9 C10 Fe -22.9(4) . . . . ?
C1 Fe C10 C11 111.83(19) . . . . ?
C2 Fe C10 C11 72.6(2) . . . . ?
C12 Fe C10 C11 -36.68(18) . . . . ?
C5 Fe C10 C11 151.34(19) . . . . ?
C3 Fe C10 C11 56.2(4) . . . . ?
C13 Fe C10 C11 -80.34(19) . . . . ?
C4 Fe C10 C11 173.8(3) . . . . ?
C14 Fe C10 C11 -117.6(2) . . . . ?
C1 Fe C10 C14 -130.60(17) . . . . ?
C2 Fe C10 C14 -169.84(18) . . . . ?
C11 Fe C10 C14 117.6(2) . . . . ?
C12 Fe C10 C14 80.89(18) . . . . ?
C5 Fe C10 C14 -91.09(19) . . . . ?
C3 Fe C10 C14 173.8(4) . . . . ?
C13 Fe C10 C14 37.23(16) . . . . ?
C4 Fe C10 C14 -68.6(3) . . . . ?
C1 Fe C10 C9 -4.4(3) . . . . ?
C2 Fe C10 C9 -43.7(3) . . . . ?
C11 Fe C10 C9 -116.2(3) . . . . ?
C12 Fe C10 C9 -152.9(3) . . . . ?
C5 Fe C10 C9 35.1(3) . . . . ?
C3 Fe C10 C9 -60.0(5) . . . . ?
C13 Fe C10 C9 163.4(3) . . . . ?
C4 Fe C10 C9 57.6(4) . . . . ?
C14 Fe C10 C9 126.2(3) . . . . ?
C14 C10 C11 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 173.9(3) . . . . ?
Fe C10 C11 C12 59.1(2) . . . . ?
C14 C10 C11 Fe -61.46(19) . . . . ?
C9 C10 C11 Fe 114.9(3) . . . . ?
C1 Fe C11 C12 159.26(18) . . . . ?
C2 Fe C11 C12 117.0(2) . . . . ?
C10 Fe C11 C12 -120.7(2) . . . . ?
C5 Fe C11 C12 -175.6(2) . . . . ?
C3 Fe C11 C12 80.2(2) . . . . ?
C13 Fe C11 C12 -37.97(17) . . . . ?
C4 Fe C11 C12 70.0(6) . . . . ?
C14 Fe C11 C12 -81.83(18) . . . . ?
C1 Fe C11 C10 -80.01(19) . . . . ?
C2 Fe C11 C10 -122.32(19) . . . . ?
C12 Fe C11 C10 120.7(2) . . . . ?
C5 Fe C11 C10 -54.8(3) . . . . ?
C3 Fe C11 C10 -159.10(19) . . . . ?
C13 Fe C11 C10 82.76(18) . . . . ?
C4 Fe C11 C10 -169.3(5) . . . . ?
C14 Fe C11 C10 38.90(17) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
Fe C11 C12 C13 59.8(2) . . . . ?
C10 C11 C12 Fe -58.4(2) . . . . ?
C1 Fe C12 C11 -38.2(3) . . . . ?
C2 Fe C12 C11 -76.8(2) . . . . ?
C10 Fe C12 C11 37.31(18) . . . . ?
C5 Fe C12 C11 165.1(7) . . . . ?
C3 Fe C12 C11 -120.7(2) . . . . ?
C13 Fe C12 C11 118.8(2) . . . . ?
C4 Fe C12 C11 -160.6(2) . . . . ?
C14 Fe C12 C11 81.67(19) . . . . ?
C1 Fe C12 C13 -157.1(2) . . . . ?
C2 Fe C12 C13 164.40(19) . . . . ?
C10 Fe C12 C13 -81.54(18) . . . . ?
C11 Fe C12 C13 -118.8(2) . . . . ?
C5 Fe C12 C13 46.2(8) . . . . ?
C3 Fe C12 C13 120.4(2) . . . . ?
C4 Fe C12 C13 80.5(2) . . . . ?
C14 Fe C12 C13 -37.18(17) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
Fe C12 C13 C14 59.27(19) . . . . ?
C11 C12 C13 Fe -59.1(2) . . . . ?
C1 Fe C13 C12 131.3(5) . . . . ?
C2 Fe C13 C12 -33.4(4) . . . . ?
C10 Fe C13 C12 82.37(19) . . . . ?
C11 Fe C13 C12 37.87(18) . . . . ?
C5 Fe C13 C12 -171.04(19) . . . . ?
C3 Fe C13 C12 -80.5(3) . . . . ?
C4 Fe C13 C12 -126.2(2) . . . . ?
C14 Fe C13 C12 120.2(2) . . . . ?
C1 Fe C13 C14 11.1(6) . . . . ?
C2 Fe C13 C14 -153.6(3) . . . . ?
C10 Fe C13 C14 -37.80(17) . . . . ?
C11 Fe C13 C14 -82.30(18) . . . . ?
C12 Fe C13 C14 -120.2(2) . . . . ?
C5 Fe C13 C14 68.8(2) . . . . ?
C3 Fe C13 C14 159.3(2) . . . . ?
C4 Fe C13 C14 113.6(2) . . . . ?
C12 C13 C14 C10 -1.6(3) . . . . ?
Fe C13 C14 C10 56.95(18) . . . . ?
C12 C13 C14 C17 168.0(2) . . . . ?
Fe C13 C14 C17 -133.5(2) . . . . ?
C12 C13 C14 Fe -58.57(19) . . . . ?
C11 C10 C14 C13 2.4(3) . . . . ?
C9 C10 C14 C13 -173.5(3) . . . . ?
Fe C10 C14 C13 -57.91(19) . . . . ?
C11 C10 C14 C17 -165.8(3) . . . . ?
C9 C10 C14 C17 18.3(5) . . . . ?
Fe C10 C14 C17 133.9(3) . . . . ?
C11 C10 C14 Fe 60.34(19) . . . . ?
C9 C10 C14 Fe -115.6(3) . . . . ?
C1 Fe C14 C13 -176.34(19) . . . . ?
C2 Fe C14 C13 145.9(4) . . . . ?
C10 Fe C14 C13 119.8(2) . . . . ?
C11 Fe C14 C13 80.92(19) . . . . ?
C12 Fe C14 C13 37.21(18) . . . . ?
C5 Fe C14 C13 -133.13(18) . . . . ?
C3 Fe C14 C13 -54.1(4) . . . . ?
C4 Fe C14 C13 -90.5(2) . . . . ?
C1 Fe C14 C10 63.8(2) . . . . ?
C2 Fe C14 C10 26.1(4) . . . . ?
C11 Fe C14 C10 -38.90(17) . . . . ?
C12 Fe C14 C10 -82.61(18) . . . . ?
C5 Fe C14 C10 107.05(18) . . . . ?
C3 Fe C14 C10 -173.9(4) . . . . ?
C13 Fe C14 C10 -119.8(2) . . . . ?
C4 Fe C14 C10 149.66(18) . . . . ?
C1 Fe C14 C17 -62.4(3) . . . . ?
C2 Fe C14 C17 -100.2(5) . . . . ?
C10 Fe C14 C17 -126.2(4) . . . . ?
C11 Fe C14 C17 -165.1(3) . . . . ?
C12 Fe C14 C17 151.2(3) . . . . ?
C5 Fe C14 C17 -19.2(3) . . . . ?
C3 Fe C14 C17 59.8(5) . . . . ?
C13 Fe C14 C17 114.0(4) . . . . ?
C4 Fe C14 C17 23.4(4) . . . . ?
C13 C14 C17 O1 173.3(2) . . . . ?
C10 C14 C17 O1 -19.9(4) . . . . ?
Fe C14 C17 O1 80.9(3) . . . . ?
C13 C14 C17 C29 48.8(3) . . . . ?
C10 C14 C17 C29 -144.4(3) . . . . ?
Fe C14 C17 C29 -43.6(4) . . . . ?
C13 C14 C17 C18 -61.3(3) . . . . ?
C10 C14 C17 C18 105.5(3) . . . . ?
Fe C14 C17 C18 -153.7(2) . . . . ?
O1 C17 C18 C19 61.0(4) . . . . ?
C14 C17 C18 C19 -64.5(4) . . . . ?
C29 C17 C18 C19 176.5(3) . . . . ?
O1 C17 C18 C23 -119.0(3) . . . . ?
C14 C17 C18 C23 115.5(3) . . . . ?
C29 C17 C18 C23 -3.5(3) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C18 0.3(5) . . . . ?
C21 C22 C23 C24 177.8(3) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
C17 C18 C23 C22 179.6(3) . . . . ?
C19 C18 C23 C24 -178.4(3) . . . . ?
C17 C18 C23 C24 1.6(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C18 C23 C24 C25 177.7(3) . . . . ?
C22 C23 C24 C29 -176.4(3) . . . . ?
C18 C23 C24 C29 1.3(3) . . . . ?
C29 C24 C25 C26 1.2(5) . . . . ?
C23 C24 C25 C26 -174.9(3) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C25 C26 C27 C28 -3.3(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C24 2.3(4) . . . . ?
C27 C28 C29 C17 178.9(3) . . . . ?
C25 C24 C29 C28 -3.4(4) . . . . ?
C23 C24 C29 C28 173.4(3) . . . . ?
C25 C24 C29 C17 179.5(3) . . . . ?
C23 C24 C29 C17 -3.7(3) . . . . ?
O1 C17 C29 C28 -53.7(4) . . . . ?
C14 C17 C29 C28 73.1(4) . . . . ?
C18 C17 C29 C28 -172.4(3) . . . . ?
O1 C17 C29 C24 123.0(2) . . . . ?
C14 C17 C29 C24 -110.1(3) . . . . ?
C18 C17 C29 C24 4.3(3) . . . . ?
