#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:51:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178704 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/15/4081511.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_4081511
loop_
_publ_author_name
'Chen, Jiawei'
'Lalancette, Roger A.'
'Jäkle, Frieder'
_publ_section_title
;
 Stereoselective Ortho Borylation of Pyridylferrocenes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5843
_journal_paper_doi               10.1021/om400426g
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C23 H21 B Cl Fe N), C7 H8'
_chemical_formula_sum            'C53 H50 B2 Cl2 Fe2 N2'
_chemical_formula_weight         919.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.691(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.8325(3)
_cell_length_b                   8.9628(1)
_cell_length_c                   11.3912(2)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.30
_cell_measurement_theta_min      3.93
_cell_volume                     2203.44(6)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         70.55
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.748
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             956.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.17
_refine_diff_density_rms         0.04
_refine_ls_abs_structure_details 'Flack (1983), 1207 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3082
_reflns_number_total             3314
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om400426g_si_002.cif
_cod_data_source_block           (pR)-3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2203.44(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4081511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.264887(16) 0.26937(4) 0.25734(3) 0.01722(10) Uani 1 1 d .
Cl1 Cl 0.42024(3) 0.08125(6) 0.19126(6) 0.02350(15) Uani 1 1 d .
B1 B 0.37570(14) 0.2193(3) 0.0868(3) 0.0193(6) Uani 1 1 d .
N1 N 0.40177(9) 0.3839(2) 0.12943(17) 0.0163(4) Uani 1 1 d .
C20 C 0.35586(11) 0.2699(3) -0.2551(2) 0.0276(5) Uani 1 1 d .
H20 H 0.3343 0.3363 -0.3119 0.033 Uiso 1 1 calc R
C16 C 0.32203(12) 0.7299(3) 0.2184(3) 0.0248(6) Uani 1 1 d .
H16A H 0.3400 0.8286 0.2381 0.037 Uiso 1 1 calc R
H16B H 0.3052 0.6900 0.2870 0.037 Uiso 1 1 calc R
H16C H 0.2887 0.7386 0.1507 0.037 Uiso 1 1 calc R
C2 C 0.30537(10) 0.2467(3) 0.1061(2) 0.0161(5) Uani 1 1 d .
C14 C 0.47857(12) 0.5723(3) 0.1655(2) 0.0212(5) Uani 1 1 d .
C12 C 0.37144(12) 0.6264(2) 0.1869(2) 0.0196(6) Uani 1 1 d .
C3 C 0.24553(12) 0.1810(3) 0.0895(2) 0.0207(6) Uani 1 1 d .
H3 H 0.2360 0.0740 0.0699 0.025 Uiso 1 1 calc R
C18 C 0.38422(12) 0.1933(3) -0.0489(2) 0.0182(5) Uani 1 1 d .
C5 C 0.23346(11) 0.4311(3) 0.1373(2) 0.0197(5) Uani 1 1 d .
H5 H 0.2146 0.5290 0.1542 0.024 Uiso 1 1 calc R
C4 C 0.20144(12) 0.2931(3) 0.1073(2) 0.0222(6) Uani 1 1 d .
H4 H 0.1558 0.2774 0.1020 0.027 Uiso 1 1 calc R
C23 C 0.41803(11) 0.0776(3) -0.0889(2) 0.0217(5) Uani 1 1 d .
H23 H 0.4401 0.0110 -0.0329 0.026 Uiso 1 1 calc R
C13 C 0.43234(12) 0.6699(3) 0.1912(2) 0.0222(6) Uani 1 1 d .
H13 H 0.4433 0.7699 0.2125 0.027 Uiso 1 1 calc R
C9 C 0.21974(16) 0.1771(4) 0.3839(3) 0.0368(8) Uani 1 1 d .
H9 H 0.1766 0.1362 0.3705 0.044 Uiso 1 1 calc R
C1 C 0.29755(11) 0.4012(2) 0.1352(2) 0.0168(5) Uani 1 1 d .
C17 C 0.54429(13) 0.6234(3) 0.1681(3) 0.0309(7) Uani 1 1 d .
H17A H 0.5709 0.5369 0.1606 0.046 Uiso 1 1 calc R
H17B H 0.5584 0.6745 0.2434 0.046 Uiso 1 1 calc R
H17C H 0.5464 0.6923 0.1020 0.046 Uiso 1 1 calc R
C22 C 0.42034(12) 0.0572(3) -0.2089(3) 0.0266(6) Uani 1 1 d .
H22 H 0.4435 -0.0234 -0.2340 0.032 Uiso 1 1 calc R
C19 C 0.35368(11) 0.2901(3) -0.1354(2) 0.0235(6) Uani 1 1 d .
H19 H 0.3309 0.3719 -0.1111 0.028 Uiso 1 1 calc R
C21 C 0.38948(13) 0.1525(3) -0.2917(2) 0.0283(6) Uani 1 1 d .
H21 H 0.3912 0.1380 -0.3737 0.034 Uiso 1 1 calc R
C10 C 0.23631(16) 0.3253(3) 0.4141(3) 0.0346(8) Uani 1 1 d .
H10 H 0.2072 0.4080 0.4263 0.041 Uiso 1 1 calc R
C15 C 0.46111(11) 0.4275(3) 0.1365(2) 0.0184(5) Uani 1 1 d .
H15 H 0.4916 0.3574 0.1212 0.022 Uiso 1 1 calc R
C6 C 0.30153(17) 0.3367(4) 0.4236(3) 0.0397(8) Uani 1 1 d .
H6 H 0.3268 0.4286 0.4445 0.048 Uiso 1 1 calc R
C8 C 0.27378(16) 0.0967(3) 0.3745(3) 0.0374(7) Uani 1 1 d .
H8 H 0.2757 -0.0114 0.3536 0.045 Uiso 1 1 calc R
C11 C 0.35671(11) 0.4788(2) 0.1534(2) 0.0170(5) Uani 1 1 d .
C7 C 0.32463(16) 0.1929(4) 0.3994(3) 0.0419(9) Uani 1 1 d .
H7 H 0.3691 0.1657 0.3999 0.050 Uiso 1 1 calc R
C27 C 0.5000 0.5989(6) 0.5000 0.0427(12) Uani 1 2 d S
C24 C 0.5000 0.9108(6) 0.5000 0.0574(15) Uani 1 2 d S
H24 H 0.5000 1.0168 0.5000 0.069 Uiso 1 2 calc SR
C25 C 0.44616(19) 0.8331(5) 0.4990(3) 0.0561(11) Uani 1 1 d .
H25 H 0.4084 0.8857 0.4987 0.067 Uiso 1 1 calc R
C26 C 0.44593(18) 0.6784(5) 0.4984(3) 0.0498(10) Uani 1 1 d .
H26 H 0.4079 0.6265 0.4970 0.060 Uiso 1 1 calc R
C28 C 0.5000 0.4295(6) 0.5000 0.083(2) Uani 1 2 d S
H28A H 0.5339 0.3930 0.4604 0.124 Uiso 0.50 1 calc PR
H28B H 0.4604 0.3930 0.4576 0.124 Uiso 0.50 1 calc PR
H28C H 0.5056 0.3930 0.5820 0.124 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C6 Fe1 C8 68.24(13) . .
C6 Fe1 C1 109.58(11) . .
C8 Fe1 C1 151.90(11) . .
C6 Fe1 C7 41.01(12) . .
C8 Fe1 C7 40.23(14) . .
C1 Fe1 C7 119.34(12) . .
C6 Fe1 C5 117.30(12) . .
C8 Fe1 C5 165.97(12) . .
C1 Fe1 C5 41.04(10) . .
C7 Fe1 C5 151.86(13) . .
C6 Fe1 C9 68.06(13) . .
C8 Fe1 C9 40.20(13) . .
C1 Fe1 C9 167.19(12) . .
C7 Fe1 C9 67.80(14) . .
C5 Fe1 C9 127.77(12) . .
C6 Fe1 C10 40.66(13) . .
C8 Fe1 C10 67.91(12) . .
C1 Fe1 C10 129.83(11) . .
C7 Fe1 C10 68.36(13) . .
C5 Fe1 C10 107.21(11) . .
C9 Fe1 C10 40.29(12) . .
C6 Fe1 C4 150.51(13) . .
C8 Fe1 C4 127.88(12) . .
C1 Fe1 C4 68.34(10) . .
C7 Fe1 C4 166.33(13) . .
C5 Fe1 C4 41.22(10) . .
C9 Fe1 C4 107.12(12) . .
C10 Fe1 C4 116.63(12) . .
C6 Fe1 C3 168.09(13) . .
C8 Fe1 C3 107.68(11) . .
C1 Fe1 C3 68.38(9) . .
C7 Fe1 C3 128.82(13) . .
C5 Fe1 C3 69.43(10) . .
C9 Fe1 C3 116.62(12) . .
C10 Fe1 C3 149.56(12) . .
C4 Fe1 C3 40.78(10) . .
C6 Fe1 C2 130.52(12) . .
C8 Fe1 C2 117.58(11) . .
C1 Fe1 C2 41.17(9) . .
C7 Fe1 C2 109.08(11) . .
C5 Fe1 C2 69.69(10) . .
C9 Fe1 C2 149.79(11) . .
C10 Fe1 C2 169.00(12) . .
C4 Fe1 C2 68.47(10) . .
C3 Fe1 C2 40.34(10) . .
C18 B1 C2 114.1(2) . .
C18 B1 N1 109.48(19) . .
C2 B1 N1 96.86(18) . .
C18 B1 Cl1 112.97(18) . .
C2 B1 Cl1 115.35(19) . .
N1 B1 Cl1 106.43(18) . .
C15 N1 C11 121.8(2) . .
C15 N1 B1 124.9(2) . .
C11 N1 B1 113.32(19) . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C3 C2 C1 106.9(2) . .
C3 C2 B1 143.1(2) . .
C1 C2 B1 109.16(19) . .
C3 C2 Fe1 69.51(13) . .
C1 C2 Fe1 68.38(13) . .
B1 C2 Fe1 132.08(17) . .
C15 C14 C13 117.1(2) . .
C15 C14 C17 121.4(2) . .
C13 C14 C17 121.5(2) . .
C13 C12 C11 117.2(2) . .
C13 C12 C16 122.6(2) . .
C11 C12 C16 120.2(2) . .
C2 C3 C4 108.4(2) . .
C2 C3 Fe1 70.15(13) . .
C4 C3 Fe1 69.17(14) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
Fe1 C3 H3 125.8 . .
C23 C18 C19 116.8(2) . .
C23 C18 B1 124.8(2) . .
C19 C18 B1 118.4(2) . .
C1 C5 C4 106.1(2) . .
C1 C5 Fe1 69.29(13) . .
C4 C5 Fe1 69.48(13) . .
C1 C5 H5 126.9 . .
C4 C5 H5 126.9 . .
Fe1 C5 H5 126.9 . .
C3 C4 C5 109.0(2) . .
C3 C4 Fe1 70.06(15) . .
C5 C4 Fe1 69.30(14) . .
C3 C4 H4 125.5 . .
C5 C4 H4 125.5 . .
Fe1 C4 H4 125.5 . .
C22 C23 C18 121.5(3) . .
C22 C23 H23 119.3 . .
C18 C23 H23 119.3 . .
C12 C13 C14 122.5(2) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C8 C9 C10 108.4(3) . .
C8 C9 Fe1 69.65(17) . .
C10 C9 Fe1 69.86(19) . .
C8 C9 H9 125.8 . .
C10 C9 H9 125.8 . .
Fe1 C9 H9 125.8 . .
C5 C1 C2 109.6(2) . .
C5 C1 C11 139.4(2) . .
C2 C1 C11 111.0(2) . .
C5 C1 Fe1 69.67(13) . .
C2 C1 Fe1 70.45(13) . .
C11 C1 Fe1 125.19(17) . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C22 C23 120.5(2) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C20 C19 C18 121.8(2) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C22 C21 C20 119.7(2) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C9 C10 C6 107.8(3) . .
C9 C10 Fe1 69.84(19) . .
C6 C10 Fe1 69.39(17) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
N1 C15 C14 121.2(2) . .
N1 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C10 C6 C7 107.5(3) . .
C10 C6 Fe1 69.95(17) . .
C7 C6 Fe1 69.67(19) . .
C10 C6 H6 126.3 . .
C7 C6 H6 126.3 . .
Fe1 C6 H6 126.3 . .
C9 C8 C7 108.6(3) . .
C9 C8 Fe1 70.15(17) . .
C7 C8 Fe1 70.04(17) . .
C9 C8 H8 125.7 . .
C7 C8 H8 125.7 . .
Fe1 C8 H8 125.7 . .
N1 C11 C12 120.2(2) . .
N1 C11 C1 109.0(2) . .
C12 C11 C1 130.8(2) . .
C8 C7 C6 107.6(3) . .
C8 C7 Fe1 69.73(17) . .
C6 C7 Fe1 69.32(19) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Fe1 C7 H7 126.2 . .
C26 C27 C26 117.6(5) . 2_656
C26 C27 C28 121.2(3) . .
C26 C27 C28 121.2(3) 2_656 .
C25 C24 C25 118.7(5) 2_656 .
C25 C24 H24 120.7 2_656 .
C25 C24 H24 120.7 . .
C24 C25 C26 120.8(4) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 121.0(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C6 2.033(3) .
Fe1 C8 2.034(3) .
Fe1 C1 2.034(2) .
Fe1 C7 2.038(3) .
Fe1 C5 2.040(2) .
Fe1 C9 2.040(3) .
Fe1 C10 2.041(3) .
Fe1 C4 2.042(2) .
Fe1 C3 2.054(3) .
Fe1 C2 2.062(2) .
Cl1 B1 1.882(3) .
B1 C18 1.601(4) .
B1 C2 1.603(4) .
B1 N1 1.629(3) .
N1 C15 1.344(3) .
N1 C11 1.359(3) .
C20 C21 1.382(4) .
C20 C19 1.383(3) .
C20 H20 0.9500 .
C16 C12 1.507(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C2 C3 1.419(3) .
C2 C1 1.441(3) .
C14 C15 1.379(3) .
C14 C13 1.399(4) .
C14 C17 1.502(4) .
C12 C13 1.379(4) .
C12 C11 1.400(3) .
C3 C4 1.427(4) .
C3 H3 1.0000 .
C18 C23 1.389(4) .
C18 C19 1.404(3) .
C5 C1 1.428(3) .
C5 C4 1.437(3) .
C5 H5 1.0000 .
C4 H4 1.0000 .
C23 C22 1.388(4) .
C23 H23 0.9500 .
C13 H13 0.9500 .
C9 C8 1.400(5) .
C9 C10 1.406(4) .
C9 H9 1.0000 .
C1 C11 1.454(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C22 C21 1.371(4) .
C22 H22 0.9500 .
C19 H19 0.9500 .
C21 H21 0.9500 .
C10 C6 1.415(5) .
C10 H10 1.0000 .
C15 H15 0.9500 .
C6 C7 1.426(4) .
C6 H6 1.0000 .
C8 C7 1.400(5) .
C8 H8 1.0000 .
C7 H7 1.0000 .
C27 C26 1.377(5) .
C27 C26 1.377(5) 2_656
C27 C28 1.518(8) .
C24 C25 1.365(5) 2_656
C24 C25 1.365(5) .
C24 H24 0.9500 .
C25 C26 1.386(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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
C18 B1 N1 C15 -63.7(3) .
C2 B1 N1 C15 177.7(2) .
Cl1 B1 N1 C15 58.7(3) .
C18 B1 N1 C11 113.6(2) .
C2 B1 N1 C11 -5.0(3) .
Cl1 B1 N1 C11 -124.04(19) .
C18 B1 C2 C3 59.7(4) .
N1 B1 C2 C3 174.6(3) .
Cl1 B1 C2 C3 -73.5(4) .
C18 B1 C2 C1 -107.8(2) .
N1 B1 C2 C1 7.1(2) .
Cl1 B1 C2 C1 118.97(19) .
C18 B1 C2 Fe1 174.40(17) .
N1 B1 C2 Fe1 -70.7(2) .
Cl1 B1 C2 Fe1 41.2(3) .
C6 Fe1 C2 C3 169.13(17) .
C8 Fe1 C2 C3 85.07(17) .
C1 Fe1 C2 C3 -118.8(2) .
C7 Fe1 C2 C3 128.12(18) .
C5 Fe1 C2 C3 -81.78(16) .
C9 Fe1 C2 C3 49.7(3) .
C10 Fe1 C2 C3 -157.3(6) .
C4 Fe1 C2 C3 -37.52(15) .
C6 Fe1 C2 C1 -72.1(2) .
C8 Fe1 C2 C1 -156.13(15) .
C7 Fe1 C2 C1 -113.08(17) .
C5 Fe1 C2 C1 37.02(14) .
C9 Fe1 C2 C1 168.5(2) .
C10 Fe1 C2 C1 -38.5(6) .
C4 Fe1 C2 C1 81.27(15) .
C3 Fe1 C2 C1 118.8(2) .
C6 Fe1 C2 B1 24.7(3) .
C8 Fe1 C2 B1 -59.4(3) .
C1 Fe1 C2 B1 96.8(3) .
C7 Fe1 C2 B1 -16.3(3) .
C5 Fe1 C2 B1 133.8(2) .
C9 Fe1 C2 B1 -94.7(3) .
C10 Fe1 C2 B1 58.3(7) .
C4 Fe1 C2 B1 178.0(2) .
C3 Fe1 C2 B1 -144.4(3) .
C1 C2 C3 C4 0.4(3) .
B1 C2 C3 C4 -167.3(3) .
Fe1 C2 C3 C4 58.73(18) .
C1 C2 C3 Fe1 -58.37(16) .
B1 C2 C3 Fe1 134.0(4) .
C6 Fe1 C3 C2 -44.0(6) .
C8 Fe1 C3 C2 -112.06(16) .
C1 Fe1 C3 C2 38.36(14) .
C7 Fe1 C3 C2 -72.6(2) .
C5 Fe1 C3 C2 82.48(15) .
C9 Fe1 C3 C2 -154.58(16) .
C10 Fe1 C3 C2 171.6(2) .
C4 Fe1 C3 C2 119.8(2) .
C6 Fe1 C3 C4 -163.9(5) .
C8 Fe1 C3 C4 128.12(16) .
C1 Fe1 C3 C4 -81.47(15) .
C7 Fe1 C3 C4 167.58(17) .
C5 Fe1 C3 C4 -37.34(14) .
C9 Fe1 C3 C4 85.59(18) .
C10 Fe1 C3 C4 51.8(3) .
C2 Fe1 C3 C4 -119.8(2) .
C2 B1 C18 C23 -131.2(2) .
N1 B1 C18 C23 121.5(2) .
Cl1 B1 C18 C23 3.1(3) .
C2 B1 C18 C19 46.2(3) .
N1 B1 C18 C19 -61.0(3) .
Cl1 B1 C18 C19 -179.44(18) .
C6 Fe1 C5 C1 88.94(18) .
C8 Fe1 C5 C1 -160.9(4) .
C7 Fe1 C5 C1 55.6(3) .
C9 Fe1 C5 C1 171.35(16) .
C10 Fe1 C5 C1 131.72(16) .
C4 Fe1 C5 C1 -117.3(2) .
C3 Fe1 C5 C1 -80.31(15) .
C2 Fe1 C5 C1 -37.13(14) .
C6 Fe1 C5 C4 -153.80(17) .
C8 Fe1 C5 C4 -43.6(5) .
C1 Fe1 C5 C4 117.3(2) .
C7 Fe1 C5 C4 172.8(2) .
C9 Fe1 C5 C4 -71.4(2) .
C10 Fe1 C5 C4 -111.01(17) .
C3 Fe1 C5 C4 36.96(15) .
C2 Fe1 C5 C4 80.14(16) .
C2 C3 C4 C5 -0.8(3) .
Fe1 C3 C4 C5 58.50(18) .
C2 C3 C4 Fe1 -59.34(17) .
C1 C5 C4 C3 1.0(3) .
Fe1 C5 C4 C3 -58.96(18) .
C1 C5 C4 Fe1 59.93(16) .
C6 Fe1 C4 C3 173.3(2) .
C8 Fe1 C4 C3 -71.76(19) .
C1 Fe1 C4 C3 81.57(15) .
C7 Fe1 C4 C3 -45.1(6) .
C5 Fe1 C4 C3 120.5(2) .
C9 Fe1 C4 C3 -111.14(17) .
C10 Fe1 C4 C3 -153.55(16) .
C2 Fe1 C4 C3 37.13(15) .
C6 Fe1 C4 C5 52.8(3) .
C8 Fe1 C4 C5 167.76(16) .
C1 Fe1 C4 C5 -38.91(15) .
C7 Fe1 C4 C5 -165.6(5) .
C9 Fe1 C4 C5 128.38(17) .
C10 Fe1 C4 C5 85.98(17) .
C3 Fe1 C4 C5 -120.5(2) .
C2 Fe1 C4 C5 -83.34(16) .
C19 C18 C23 C22 -1.3(4) .
B1 C18 C23 C22 176.2(2) .
C11 C12 C13 C14 -1.0(4) .
C16 C12 C13 C14 177.9(2) .
C15 C14 C13 C12 -0.8(4) .
C17 C14 C13 C12 178.6(3) .
C6 Fe1 C9 C8 -81.8(2) .
C1 Fe1 C9 C8 -163.7(5) .
C7 Fe1 C9 C8 -37.39(19) .
C5 Fe1 C9 C8 169.92(18) .
C10 Fe1 C9 C8 -119.7(3) .
C4 Fe1 C9 C8 129.12(19) .
C3 Fe1 C9 C8 86.2(2) .
C2 Fe1 C9 C8 52.7(3) .
C6 Fe1 C9 C10 37.85(19) .
C8 Fe1 C9 C10 119.7(3) .
C1 Fe1 C9 C10 -44.0(6) .
C7 Fe1 C9 C10 82.3(2) .
C5 Fe1 C9 C10 -70.4(2) .
C4 Fe1 C9 C10 -111.22(19) .
C3 Fe1 C9 C10 -154.17(18) .
C2 Fe1 C9 C10 172.3(2) .
C4 C5 C1 C2 -0.7(3) .
Fe1 C5 C1 C2 59.31(16) .
C4 C5 C1 C11 179.1(3) .
Fe1 C5 C1 C11 -120.8(3) .
C4 C5 C1 Fe1 -60.05(17) .
C3 C2 C1 C5 0.2(3) .
B1 C2 C1 C5 172.5(2) .
Fe1 C2 C1 C5 -58.84(17) .
C3 C2 C1 C11 -179.7(2) .
B1 C2 C1 C11 -7.5(3) .
Fe1 C2 C1 C11 121.24(19) .
C3 C2 C1 Fe1 59.08(16) .
B1 C2 C1 Fe1 -128.71(19) .
C6 Fe1 C1 C5 -109.44(17) .
C8 Fe1 C1 C5 170.3(2) .
C7 Fe1 C1 C5 -153.49(16) .
C9 Fe1 C1 C5 -32.4(6) .
C10 Fe1 C1 C5 -68.20(19) .
C4 Fe1 C1 C5 39.07(14) .
C3 Fe1 C1 C5 83.09(15) .
C2 Fe1 C1 C5 120.7(2) .
C6 Fe1 C1 C2 129.86(16) .
C8 Fe1 C1 C2 49.6(3) .
C7 Fe1 C1 C2 85.81(17) .
C5 Fe1 C1 C2 -120.7(2) .
C9 Fe1 C1 C2 -153.1(5) .
C10 Fe1 C1 C2 171.11(16) .
C4 Fe1 C1 C2 -81.63(15) .
C3 Fe1 C1 C2 -37.60(14) .
C6 Fe1 C1 C11 27.4(2) .
C8 Fe1 C1 C11 -52.9(3) .
C7 Fe1 C1 C11 -16.6(3) .
C5 Fe1 C1 C11 136.8(3) .
C9 Fe1 C1 C11 104.4(5) .
C10 Fe1 C1 C11 68.6(2) .
C4 Fe1 C1 C11 175.9(2) .
C3 Fe1 C1 C11 -140.1(2) .
C2 Fe1 C1 C11 -102.5(2) .
C18 C23 C22 C21 0.6(4) .
C21 C20 C19 C18 -0.8(4) .
C23 C18 C19 C20 1.4(4) .
B1 C18 C19 C20 -176.2(2) .
C23 C22 C21 C20 0.0(4) .
C19 C20 C21 C22 0.1(4) .
C8 C9 C10 C6 0.0(4) .
Fe1 C9 C10 C6 -59.2(2) .
C8 C9 C10 Fe1 59.2(2) .
C6 Fe1 C10 C9 -119.1(3) .
C8 Fe1 C10 C9 -37.25(19) .
C1 Fe1 C10 C9 168.43(18) .
C7 Fe1 C10 C9 -80.7(2) .
C5 Fe1 C10 C9 128.77(19) .
C4 Fe1 C10 C9 85.3(2) .
C3 Fe1 C10 C9 50.2(3) .
C2 Fe1 C10 C9 -159.3(5) .
C8 Fe1 C10 C6 81.9(2) .
C1 Fe1 C10 C6 -72.5(2) .
C7 Fe1 C10 C6 38.37(18) .
C5 Fe1 C10 C6 -112.11(18) .
C9 Fe1 C10 C6 119.1(3) .
C4 Fe1 C10 C6 -155.59(17) .
C3 Fe1 C10 C6 169.4(2) .
C2 Fe1 C10 C6 -40.2(6) .
C11 N1 C15 C14 -1.7(4) .
B1 N1 C15 C14 175.4(2) .
C13 C14 C15 N1 2.2(4) .
C17 C14 C15 N1 -177.2(2) .
C9 C10 C6 C7 -0.3(4) .
Fe1 C10 C6 C7 -59.8(2) .
C9 C10 C6 Fe1 59.5(2) .
C8 Fe1 C6 C10 -80.98(19) .
C1 Fe1 C6 C10 129.00(17) .
C7 Fe1 C6 C10 -118.4(2) .
C5 Fe1 C6 C10 84.83(19) .
C9 Fe1 C6 C10 -37.52(17) .
C4 Fe1 C6 C10 48.6(3) .
C3 Fe1 C6 C10 -153.0(5) .
C2 Fe1 C6 C10 170.67(16) .
C8 Fe1 C6 C7 37.46(19) .
C1 Fe1 C6 C7 -112.55(19) .
C5 Fe1 C6 C7 -156.72(18) .
C9 Fe1 C6 C7 80.9(2) .
C10 Fe1 C6 C7 118.4(2) .
C4 Fe1 C6 C7 167.1(2) .
C3 Fe1 C6 C7 -34.6(6) .
C2 Fe1 C6 C7 -70.9(2) .
C10 C9 C8 C7 0.4(4) .
Fe1 C9 C8 C7 59.7(2) .
C10 C9 C8 Fe1 -59.3(2) .
C6 Fe1 C8 C9 81.3(2) .
C1 Fe1 C8 C9 172.4(2) .
C7 Fe1 C8 C9 119.5(3) .
C5 Fe1 C8 C9 -34.8(6) .
C10 Fe1 C8 C9 37.33(19) .
C4 Fe1 C8 C9 -70.0(2) .
C3 Fe1 C8 C9 -110.57(19) .
C2 Fe1 C8 C9 -153.17(17) .
C6 Fe1 C8 C7 -38.17(18) .
C1 Fe1 C8 C7 52.9(3) .
C5 Fe1 C8 C7 -154.3(4) .
C9 Fe1 C8 C7 -119.5(3) .
C10 Fe1 C8 C7 -82.2(2) .
C4 Fe1 C8 C7 170.56(18) .
C3 Fe1 C8 C7 129.94(19) .
C2 Fe1 C8 C7 87.3(2) .
C15 N1 C11 C12 -0.2(4) .
B1 N1 C11 C12 -177.6(2) .
C15 N1 C11 C1 178.5(2) .
B1 N1 C11 C1 1.1(3) .
C13 C12 C11 N1 1.5(4) .
C16 C12 C11 N1 -177.4(2) .
C13 C12 C11 C1 -176.9(2) .
C16 C12 C11 C1 4.1(4) .
C5 C1 C11 N1 -175.8(3) .
C2 C1 C11 N1 4.0(3) .
Fe1 C1 C11 N1 84.4(2) .
C5 C1 C11 C12 2.7(5) .
C2 C1 C11 C12 -177.4(3) .
Fe1 C1 C11 C12 -97.0(3) .
C9 C8 C7 C6 -0.6(3) .
Fe1 C8 C7 C6 59.2(2) .
C9 C8 C7 Fe1 -59.8(2) .
C10 C6 C7 C8 0.6(3) .
Fe1 C6 C7 C8 -59.4(2) .
C10 C6 C7 Fe1 60.0(2) .
C6 Fe1 C7 C8 119.0(3) .
C1 Fe1 C7 C8 -154.47(17) .
C5 Fe1 C7 C8 167.1(2) .
C9 Fe1 C7 C8 37.36(19) .
C10 Fe1 C7 C8 80.9(2) .
C4 Fe1 C7 C8 -33.2(6) .
C3 Fe1 C7 C8 -69.7(2) .
C2 Fe1 C7 C8 -110.47(19) .
C8 Fe1 C7 C6 -119.0(3) .
C1 Fe1 C7 C6 86.53(19) .
C5 Fe1 C7 C6 48.1(3) .
C9 Fe1 C7 C6 -81.6(2) .
C10 Fe1 C7 C6 -38.05(18) .
C4 Fe1 C7 C6 -152.2(5) .
C3 Fe1 C7 C6 171.35(17) .
C2 Fe1 C7 C6 130.54(18) .
C25 C24 C25 C26 -0.3(3) 2_656
C26 C27 C26 C25 -0.3(3) 2_656
C28 C27 C26 C25 179.7(3) .
C24 C25 C26 C27 0.6(6) .
