#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006139.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_7006139
loop_
_publ_author_name
'Pierce, Glesni A.'
'Coombs, Natalie D.'
'Willock, David J.'
'Day, Joanna K.'
'Stasch, Andreas'
'Aldridge, Simon'
_publ_section_title
;
 Insertion reactions of dicyclohexylcarbodiimide with aminoboranes,
 -boryls and -borylenes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4405
_journal_page_last               4412
_journal_paper_doi               10.1039/b709249k
_journal_year                    2007
_chemical_formula_moiety         'C21 H19 B Cl Fe N O2'
_chemical_formula_sum            'C21 H19 B Cl Fe N O2'
_chemical_formula_weight         419.48
_chemical_name_common            sa0606
_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                91.3820(10)
_cell_angle_beta                 105.8800(10)
_cell_angle_gamma                102.8330(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1425(3)
_cell_length_b                   12.7613(3)
_cell_length_c                   13.5593(4)
_cell_measurement_reflns_used    8365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.753
_cell_volume                     1962.32(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1999'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (A.Altomare et al. 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14830
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+2.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                5624
_reflns_number_total             7986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709249k.txt
_cod_data_source_block           sa0606
_cod_database_code               7006139
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
C1 C 0.7392(4) -0.1037(3) 0.6692(3) 0.0374(10) Uani 1 1 d . . .
H1 H 0.6644 -0.0939 0.6372 0.045 Uiso 1 1 calc R . .
C2 C 0.7973(4) -0.0869(3) 0.7766(3) 0.0362(10) Uani 1 1 d . . .
H2 H 0.7677 -0.0633 0.8274 0.043 Uiso 1 1 calc R . .
C3 C 0.9072(4) -0.1121(3) 0.7925(3) 0.0331(10) Uani 1 1 d . . .
H3 H 0.9630 -0.1092 0.8557 0.040 Uiso 1 1 calc R . .
C4 C 0.9181(4) -0.1426(3) 0.6957(3) 0.0331(9) Uani 1 1 d . . .
H4 H 0.9826 -0.1627 0.6836 0.040 Uiso 1 1 calc R . .
C5 C 0.8138(4) -0.1373(3) 0.6203(3) 0.0379(10) Uani 1 1 d . . .
H5 H 0.7977 -0.1535 0.5498 0.045 Uiso 1 1 calc R . .
C6 C 0.8438(4) 0.1282(3) 0.7191(3) 0.0346(10) Uani 1 1 d . . .
C7 C 0.9540(4) 0.0755(3) 0.6029(3) 0.0315(9) Uani 1 1 d . . .
C8 C 1.2719(3) 0.1336(3) 0.8994(3) 0.0311(9) Uani 1 1 d . . .
H8A H 1.2540 0.1914 0.9354 0.037 Uiso 1 1 calc R . .
H8B H 1.3372 0.1657 0.8731 0.037 Uiso 1 1 calc R . .
C9 C 1.3121(3) 0.0559(3) 0.9767(3) 0.0281(8) Uani 1 1 d . . .
C10 C 1.2433(4) -0.0452(3) 0.9794(3) 0.0352(10) Uani 1 1 d . . .
H10 H 1.1697 -0.0686 0.9313 0.042 Uiso 1 1 calc R . .
C11 C 1.2832(4) -0.1128(3) 1.0536(3) 0.0403(10) Uani 1 1 d . . .
H11 H 1.2363 -0.1810 1.0543 0.048 Uiso 1 1 calc R . .
C12 C 1.3909(4) -0.0792(4) 1.1254(3) 0.0432(11) Uani 1 1 d . . .
H12 H 1.4168 -0.1238 1.1754 0.052 Uiso 1 1 calc R . .
C13 C 1.4609(4) 0.0218(4) 1.1228(3) 0.0413(11) Uani 1 1 d . . .
H13 H 1.5345 0.0447 1.1708 0.050 Uiso 1 1 calc R . .
C14 C 1.4218(3) 0.0889(3) 1.0491(3) 0.0324(9) Uani 1 1 d . . .
H14 H 1.4695 0.1566 1.0480 0.039 Uiso 1 1 calc R . .
C15 C 1.2016(3) 0.0343(3) 0.7294(3) 0.0251(8) Uani 1 1 d . . .
H15A H 1.1305 0.0001 0.6755 0.030 Uiso 1 1 calc R . .
H15B H 1.2398 -0.0218 0.7578 0.030 Uiso 1 1 calc R . .
C16 C 1.2830(3) 0.1108(3) 0.6823(3) 0.0247(8) Uani 1 1 d . . .
C17 C 1.3610(4) 0.0719(3) 0.6420(3) 0.0351(10) Uani 1 1 d . . .
H17 H 1.3609 -0.0010 0.6425 0.042 Uiso 1 1 calc R . .
C18 C 1.4395(4) 0.1408(4) 0.6007(3) 0.0482(12) Uani 1 1 d . . .
H18 H 1.4911 0.1139 0.5734 0.058 Uiso 1 1 calc R . .
C19 C 1.4403(4) 0.2492(4) 0.6004(3) 0.0515(13) Uani 1 1 d . . .
H19 H 1.4937 0.2958 0.5741 0.062 Uiso 1 1 calc R . .
C20 C 1.3626(4) 0.2881(4) 0.6387(3) 0.0458(12) Uani 1 1 d . . .
H20 H 1.3624 0.3609 0.6373 0.055 Uiso 1 1 calc R . .
C21 C 1.2839(4) 0.2193(3) 0.6796(3) 0.0331(9) Uani 1 1 d . . .
H21 H 1.2314 0.2464 0.7054 0.040 Uiso 1 1 calc R . .
C22 C 1.0862(4) 0.4146(3) 0.7084(3) 0.0419(11) Uani 1 1 d . . .
H22 H 1.0271 0.3893 0.6472 0.050 Uiso 1 1 calc R . .
C23 C 1.0819(4) 0.3902(3) 0.8078(4) 0.0404(11) Uani 1 1 d . . .
H23 H 1.0182 0.3467 0.8241 0.049 Uiso 1 1 calc R . .
C24 C 1.1879(4) 0.4415(4) 0.8775(4) 0.0486(12) Uiso 1 1 d . . .
H24 H 1.2082 0.4377 0.9484 0.058 Uiso 1 1 calc R . .
C25 C 1.2578(5) 0.4988(4) 0.8239(4) 0.0577(13) Uiso 1 1 d . . .
H25 H 1.3340 0.5406 0.8524 0.069 Uiso 1 1 calc R . .
C26 C 1.1954(4) 0.4839(4) 0.7184(4) 0.0484(11) Uiso 1 1 d . . .
H26 H 1.2223 0.5147 0.6653 0.058 Uiso 1 1 calc R . .
C27 C 1.1701(4) 0.6909(3) 0.7860(3) 0.0340(9) Uani 1 1 d . . .
C28 C 1.0517(3) 0.5950(3) 0.8987(3) 0.0310(9) Uani 1 1 d . . .
C29 C 0.7425(3) 0.5358(3) 0.5908(3) 0.0273(8) Uani 1 1 d . . .
H29A H 0.7693 0.5968 0.5550 0.033 Uiso 1 1 calc R . .
H29B H 0.6792 0.5506 0.6156 0.033 Uiso 1 1 calc R . .
C30 C 0.6935(3) 0.4361(3) 0.5147(3) 0.0244(8) Uani 1 1 d . . .
C31 C 0.7485(3) 0.3522(3) 0.5174(3) 0.0322(9) Uani 1 1 d . . .
H31 H 0.8183 0.3549 0.5685 0.039 Uiso 1 1 calc R . .
C32 C 0.7007(4) 0.2634(4) 0.4445(3) 0.0425(11) Uani 1 1 d . . .
H32 H 0.7396 0.2080 0.4464 0.051 Uiso 1 1 calc R . .
C33 C 0.5964(4) 0.2574(4) 0.3698(3) 0.0433(11) Uani 1 1 d . . .
H33 H 0.5640 0.1977 0.3216 0.052 Uiso 1 1 calc R . .
C34 C 0.5403(4) 0.3404(4) 0.3668(3) 0.0404(11) Uani 1 1 d . . .
H34 H 0.4696 0.3368 0.3164 0.048 Uiso 1 1 calc R . .
C35 C 0.5883(3) 0.4287(3) 0.4379(3) 0.0283(9) Uani 1 1 d . . .
H35 H 0.5499 0.4845 0.4348 0.034 Uiso 1 1 calc R . .
C36 C 0.7979(3) 0.4626(3) 0.7562(3) 0.0240(8) Uani 1 1 d . . .
H36A H 0.8654 0.4512 0.8088 0.029 Uiso 1 1 calc R . .
H36B H 0.7514 0.3926 0.7227 0.029 Uiso 1 1 calc R . .
C37 C 0.7245(3) 0.5136(3) 0.8072(2) 0.0216(8) Uani 1 1 d . . .
C38 C 0.6301(3) 0.4486(3) 0.8335(3) 0.0286(9) Uani 1 1 d . . .
H38 H 0.6118 0.3742 0.8179 0.034 Uiso 1 1 calc R . .
C39 C 0.5636(3) 0.4937(3) 0.8824(3) 0.0340(9) Uani 1 1 d . . .
H39 H 0.5018 0.4493 0.9007 0.041 Uiso 1 1 calc R . .
C40 C 0.5878(3) 0.6039(3) 0.9045(3) 0.0302(9) Uani 1 1 d . . .
H40 H 0.5420 0.6338 0.9367 0.036 Uiso 1 1 calc R . .
C41 C 0.6805(3) 0.6695(3) 0.8785(3) 0.0272(8) Uani 1 1 d . . .
H41 H 0.6977 0.7439 0.8934 0.033 Uiso 1 1 calc R . .
C42 C 0.7479(3) 0.6244(3) 0.8302(3) 0.0240(8) Uani 1 1 d . . .
H42 H 0.8101 0.6691 0.8129 0.029 Uiso 1 1 calc R . .
N1 N 1.1685(3) 0.0870(2) 0.8110(2) 0.0253(7) Uani 1 1 d . . .
N2 N 0.8400(3) 0.5275(2) 0.6796(2) 0.0222(6) Uani 1 1 d . . .
O1 O 0.8051(3) 0.2010(2) 0.7309(2) 0.0510(8) Uani 1 1 d . . .
O2 O 0.9869(3) 0.1156(2) 0.5375(2) 0.0498(8) Uani 1 1 d . . .
O3 O 1.2149(3) 0.7779(2) 0.7786(2) 0.0522(8) Uani 1 1 d . . .
O4 O 1.0201(3) 0.6225(2) 0.9656(2) 0.0466(8) Uani 1 1 d . . .
Cl1 Cl 1.03692(9) 0.14337(8) 0.92778(7) 0.0341(2) Uani 1 1 d . . .
Cl2 Cl 0.98627(9) 0.63215(8) 0.57437(7) 0.0334(2) Uani 1 1 d . . .
Fe1 Fe 0.89835(5) 0.01640(4) 0.69963(4) 0.02383(14) Uani 1 1 d . . .
Fe2 Fe 1.10618(5) 0.55684(4) 0.79973(4) 0.02294(14) Uani 1 1 d . . .
B1 B 1.0524(4) 0.0843(3) 0.8088(3) 0.0255(9) Uani 1 1 d . . .
B2 B 0.9598(4) 0.5671(3) 0.6877(3) 0.0239(9) 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'
B B 0.0013 0.0007 '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
C5 C1 C2 107.9(4) . . ?
C5 C1 Fe1 70.6(2) . . ?
C2 C1 Fe1 69.4(2) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 Fe1 70.5(2) . . ?
C1 C2 Fe1 71.1(2) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Fe1 70.4(2) . . ?
C4 C3 Fe1 70.4(2) . . ?
C5 C4 C3 107.9(4) . . ?
C5 C4 Fe1 71.0(2) . . ?
C3 C4 Fe1 70.3(2) . . ?
C1 C5 C4 108.4(4) . . ?
C1 C5 Fe1 70.9(2) . . ?
C4 C5 Fe1 69.9(2) . . ?
O1 C6 Fe1 178.4(4) . . ?
O2 C7 Fe1 177.5(4) . . ?
N1 C8 C9 116.1(3) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C8 122.8(3) . . ?
C14 C9 C8 118.5(3) . . ?
C9 C10 C11 120.6(4) . . ?
C12 C11 C10 120.4(4) . . ?
C11 C12 C13 119.4(4) . . ?
C12 C13 C14 120.4(4) . . ?
C13 C14 C9 120.6(4) . . ?
N1 C15 C16 113.7(3) . . ?
C21 C16 C17 118.6(3) . . ?
C21 C16 C15 122.2(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C18 120.7(4) . . ?
C19 C18 C17 119.8(4) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 120.3(4) . . ?
C16 C21 C20 120.7(4) . . ?
C26 C22 C23 107.1(4) . . ?
C26 C22 Fe2 69.6(3) . . ?
C23 C22 Fe2 70.0(2) . . ?
C24 C23 C22 108.8(4) . . ?
C24 C23 Fe2 71.2(2) . . ?
C22 C23 Fe2 70.9(2) . . ?
C25 C24 C23 108.0(4) . . ?
C25 C24 Fe2 70.2(3) . . ?
C23 C24 Fe2 70.3(2) . . ?
C24 C25 C26 108.8(5) . . ?
C24 C25 Fe2 71.7(3) . . ?
C26 C25 Fe2 70.0(3) . . ?
C22 C26 C25 107.3(4) . . ?
C22 C26 Fe2 71.6(3) . . ?
C25 C26 Fe2 70.4(3) . . ?
O3 C27 Fe2 178.0(4) . . ?
O4 C28 Fe2 177.4(4) . . ?
N2 C29 C30 114.6(3) . . ?
C31 C30 C35 118.0(4) . . ?
C31 C30 C29 123.2(3) . . ?
C35 C30 C29 118.8(3) . . ?
C30 C31 C32 120.8(4) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C34 119.6(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C30 121.2(4) . . ?
N2 C36 C37 113.8(3) . . ?
C42 C37 C38 118.1(3) . . ?
C42 C37 C36 122.2(3) . . ?
C38 C37 C36 119.7(3) . . ?
C39 C38 C37 120.5(3) . . ?
C40 C39 C38 120.6(3) . . ?
C39 C40 C41 119.6(4) . . ?
C40 C41 C42 119.9(3) . . ?
C41 C42 C37 121.3(3) . . ?
B1 N1 C15 123.9(3) . . ?
B1 N1 C8 124.2(3) . . ?
C15 N1 C8 111.7(3) . . ?
B2 N2 C29 124.8(3) . . ?
B2 N2 C36 123.3(3) . . ?
C29 N2 C36 111.7(3) . . ?
C6 Fe1 C7 91.26(18) . . ?
C6 Fe1 B1 90.01(18) . . ?
C7 Fe1 B1 91.13(17) . . ?
C6 Fe1 C2 95.43(17) . . ?
C7 Fe1 C2 162.28(17) . . ?
B1 Fe1 C2 105.23(16) . . ?
C6 Fe1 C3 126.35(17) . . ?
C7 Fe1 C3 141.31(18) . . ?
B1 Fe1 C3 81.24(15) . . ?
C2 Fe1 C3 39.14(15) . . ?
C6 Fe1 C4 160.87(17) . . ?
C7 Fe1 C4 105.88(17) . . ?
B1 Fe1 C4 97.93(16) . . ?
C2 Fe1 C4 65.73(16) . . ?
C3 Fe1 C4 39.29(15) . . ?
C6 Fe1 C5 131.45(18) . . ?
C7 Fe1 C5 97.91(17) . . ?
B1 Fe1 C5 136.94(17) . . ?
C2 Fe1 C5 65.50(15) . . ?
C3 Fe1 C5 65.61(15) . . ?
C4 Fe1 C5 39.12(16) . . ?
C6 Fe1 C1 98.40(18) . . ?
C7 Fe1 C1 123.24(17) . . ?
B1 Fe1 C1 144.12(16) . . ?
C2 Fe1 C1 39.50(15) . . ?
C3 Fe1 C1 65.65(16) . . ?
C4 Fe1 C1 65.25(16) . . ?
C5 Fe1 C1 38.42(16) . . ?
C27 Fe2 C28 92.48(18) . . ?
C27 Fe2 B2 88.81(18) . . ?
C28 Fe2 B2 93.16(17) . . ?
C27 Fe2 C26 97.39(18) . . ?
C28 Fe2 C26 161.88(18) . . ?
B2 Fe2 C26 102.17(17) . . ?
C27 Fe2 C25 97.3(2) . . ?
C28 Fe2 C25 124.05(19) . . ?
B2 Fe2 C25 141.73(18) . . ?
C26 Fe2 C25 39.64(18) . . ?
C27 Fe2 C23 160.89(18) . . ?
C28 Fe2 C23 102.30(17) . . ?
B2 Fe2 C23 102.23(17) . . ?
C26 Fe2 C23 65.27(17) . . ?
C25 Fe2 C23 64.40(18) . . ?
C27 Fe2 C24 128.47(19) . . ?
C28 Fe2 C24 96.58(18) . . ?
B2 Fe2 C24 140.71(18) . . ?
C26 Fe2 C24 65.41(18) . . ?
C25 Fe2 C24 38.14(17) . . ?
C23 Fe2 C24 38.49(16) . . ?
C27 Fe2 C22 129.94(18) . . ?
C28 Fe2 C22 136.86(18) . . ?
B2 Fe2 C22 81.91(16) . . ?
C26 Fe2 C22 38.87(17) . . ?
C25 Fe2 C22 65.25(19) . . ?
C23 Fe2 C22 39.10(16) . . ?
C24 Fe2 C22 65.18(17) . . ?
N1 B1 Cl1 114.2(3) . . ?
N1 B1 Fe1 130.3(3) . . ?
Cl1 B1 Fe1 115.4(2) . . ?
N2 B2 Cl2 113.7(3) . . ?
N2 B2 Fe2 130.6(3) . . ?
Cl2 B2 Fe2 115.6(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
C1 C5 1.391(6) . ?
C1 C2 1.422(6) . ?
C1 Fe1 2.115(4) . ?
C2 C3 1.403(6) . ?
C2 Fe1 2.093(4) . ?
C3 C4 1.409(5) . ?
C3 Fe1 2.095(3) . ?
C4 C5 1.409(6) . ?
C4 Fe1 2.096(4) . ?
C5 Fe1 2.111(4) . ?
C6 O1 1.156(5) . ?
C6 Fe1 1.744(4) . ?
C7 O2 1.154(4) . ?
C7 Fe1 1.747(4) . ?
C8 N1 1.476(4) . ?
C8 C9 1.519(5) . ?
C9 C10 1.380(5) . ?
C9 C14 1.390(5) . ?
C10 C11 1.397(5) . ?
C11 C12 1.370(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.385(6) . ?
C15 N1 1.472(4) . ?
C15 C16 1.511(5) . ?
C16 C21 1.383(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.391(6) . ?
C18 C19 1.382(7) . ?
C19 C20 1.367(7) . ?
C20 C21 1.390(5) . ?
C22 C26 1.390(6) . ?
C22 C23 1.403(6) . ?
C22 Fe2 2.102(4) . ?
C23 C24 1.381(6) . ?
C23 Fe2 2.090(4) . ?
C24 C25 1.367(6) . ?
C24 Fe2 2.101(5) . ?
C25 C26 1.410(6) . ?
C25 Fe2 2.082(5) . ?
C26 Fe2 2.076(5) . ?
C27 O3 1.142(4) . ?
C27 Fe2 1.752(4) . ?
C28 O4 1.153(4) . ?
C28 Fe2 1.753(4) . ?
C29 N2 1.465(4) . ?
C29 C30 1.517(5) . ?
C30 C31 1.379(5) . ?
C30 C35 1.392(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.374(6) . ?
C33 C34 1.378(6) . ?
C34 C35 1.374(5) . ?
C36 N2 1.473(4) . ?
C36 C37 1.506(5) . ?
C37 C42 1.389(5) . ?
C37 C38 1.394(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.379(5) . ?
C40 C41 1.381(5) . ?
C41 C42 1.383(5) . ?
N1 B1 1.394(5) . ?
N2 B2 1.402(5) . ?
Cl1 B1 1.837(4) . ?
Cl2 B2 1.835(4) . ?
Fe1 B1 2.036(4) . ?
Fe2 B2 2.030(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
C5 C1 C2 C3 -0.8(4) . . . . ?
Fe1 C1 C2 C3 -61.3(3) . . . . ?
C5 C1 C2 Fe1 60.4(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
Fe1 C2 C3 C4 -60.7(2) . . . . ?
C1 C2 C3 Fe1 61.6(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
Fe1 C3 C4 C5 -61.4(3) . . . . ?
C2 C3 C4 Fe1 60.7(2) . . . . ?
C2 C1 C5 C4 0.4(4) . . . . ?
Fe1 C1 C5 C4 60.1(3) . . . . ?
C2 C1 C5 Fe1 -59.7(3) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
Fe1 C4 C5 C1 -60.7(3) . . . . ?
C3 C4 C5 Fe1 60.9(2) . . . . ?
N1 C8 C9 C10 -14.4(5) . . . . ?
N1 C8 C9 C14 166.8(3) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -178.5(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C10 C9 C14 C13 -0.5(6) . . . . ?
C8 C9 C14 C13 178.3(4) . . . . ?
N1 C15 C16 C21 -27.6(5) . . . . ?
N1 C15 C16 C17 151.3(3) . . . . ?
C21 C16 C17 C18 0.7(6) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C17 C16 C21 C20 -1.0(6) . . . . ?
C15 C16 C21 C20 177.9(3) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C26 C22 C23 C24 -1.5(5) . . . . ?
Fe2 C22 C23 C24 -61.4(3) . . . . ?
C26 C22 C23 Fe2 59.9(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
Fe2 C23 C24 C25 -60.3(3) . . . . ?
C22 C23 C24 Fe2 61.2(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
Fe2 C24 C25 C26 -60.4(4) . . . . ?
C23 C24 C25 Fe2 60.4(3) . . . . ?
C23 C22 C26 C25 1.4(5) . . . . ?
Fe2 C22 C26 C25 61.7(3) . . . . ?
C23 C22 C26 Fe2 -60.2(3) . . . . ?
C24 C25 C26 C22 -0.9(6) . . . . ?
Fe2 C25 C26 C22 -62.4(3) . . . . ?
C24 C25 C26 Fe2 61.5(4) . . . . ?
N2 C29 C30 C31 -11.5(5) . . . . ?
N2 C29 C30 C35 168.9(3) . . . . ?
C35 C30 C31 C32 0.8(5) . . . . ?
C29 C30 C31 C32 -178.8(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C30 -0.5(6) . . . . ?
C31 C30 C35 C34 0.1(5) . . . . ?
C29 C30 C35 C34 179.7(3) . . . . ?
N2 C36 C37 C42 -35.9(5) . . . . ?
N2 C36 C37 C38 144.6(3) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
C36 C37 C38 C39 178.5(3) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C38 C37 C42 C41 0.5(5) . . . . ?
C36 C37 C42 C41 -179.0(3) . . . . ?
C16 C15 N1 B1 122.6(4) . . . . ?
C16 C15 N1 C8 -63.0(4) . . . . ?
C9 C8 N1 B1 92.1(4) . . . . ?
C9 C8 N1 C15 -82.3(4) . . . . ?
C30 C29 N2 B2 97.0(4) . . . . ?
C30 C29 N2 C36 -77.4(4) . . . . ?
C37 C36 N2 B2 119.4(4) . . . . ?
C37 C36 N2 C29 -66.1(4) . . . . ?
O1 C6 Fe1 C7 104(13) . . . . ?
O1 C6 Fe1 B1 -164(13) . . . . ?
O1 C6 Fe1 C2 -59(13) . . . . ?
O1 C6 Fe1 C3 -85(13) . . . . ?
O1 C6 Fe1 C4 -50(13) . . . . ?
O1 C6 Fe1 C5 3(13) . . . . ?
O1 C6 Fe1 C1 -19(13) . . . . ?
O2 C7 Fe1 C6 -47(8) . . . . ?
O2 C7 Fe1 B1 -137(8) . . . . ?
O2 C7 Fe1 C2 66(9) . . . . ?
O2 C7 Fe1 C3 146(8) . . . . ?
O2 C7 Fe1 C4 125(8) . . . . ?
O2 C7 Fe1 C5 86(8) . . . . ?
O2 C7 Fe1 C1 54(8) . . . . ?
C3 C2 Fe1 C6 -145.7(2) . . . . ?
C1 C2 Fe1 C6 96.6(3) . . . . ?
C3 C2 Fe1 C7 102.6(6) . . . . ?
C1 C2 Fe1 C7 -15.1(7) . . . . ?
C3 C2 Fe1 B1 -54.2(3) . . . . ?
C1 C2 Fe1 B1 -171.9(3) . . . . ?
C1 C2 Fe1 C3 -117.6(3) . . . . ?
C3 C2 Fe1 C4 37.7(2) . . . . ?
C1 C2 Fe1 C4 -79.9(3) . . . . ?
C3 C2 Fe1 C5 80.9(3) . . . . ?
C1 C2 Fe1 C5 -36.8(2) . . . . ?
C3 C2 Fe1 C1 117.6(3) . . . . ?
C2 C3 Fe1 C6 44.1(3) . . . . ?
C4 C3 Fe1 C6 162.4(3) . . . . ?
C2 C3 Fe1 C7 -151.6(3) . . . . ?
C4 C3 Fe1 C7 -33.4(4) . . . . ?
C2 C3 Fe1 B1 127.6(3) . . . . ?
C4 C3 Fe1 B1 -114.1(3) . . . . ?
C4 C3 Fe1 C2 118.3(3) . . . . ?
C2 C3 Fe1 C4 -118.3(3) . . . . ?
C2 C3 Fe1 C5 -80.6(3) . . . . ?
C4 C3 Fe1 C5 37.7(2) . . . . ?
C2 C3 Fe1 C1 -38.2(2) . . . . ?
C4 C3 Fe1 C1 80.1(3) . . . . ?
C5 C4 Fe1 C6 69.9(6) . . . . ?
C3 C4 Fe1 C6 -48.1(6) . . . . ?
C5 C4 Fe1 C7 -82.9(3) . . . . ?
C3 C4 Fe1 C7 159.1(2) . . . . ?
C5 C4 Fe1 B1 -176.4(2) . . . . ?
C3 C4 Fe1 B1 65.6(3) . . . . ?
C5 C4 Fe1 C2 80.4(3) . . . . ?
C3 C4 Fe1 C2 -37.6(2) . . . . ?
C5 C4 Fe1 C3 118.0(3) . . . . ?
C3 C4 Fe1 C5 -118.0(3) . . . . ?
C5 C4 Fe1 C1 36.8(2) . . . . ?
C3 C4 Fe1 C1 -81.2(3) . . . . ?
C1 C5 Fe1 C6 -36.9(3) . . . . ?
C4 C5 Fe1 C6 -155.8(2) . . . . ?
C1 C5 Fe1 C7 -135.7(3) . . . . ?
C4 C5 Fe1 C7 105.5(3) . . . . ?
C1 C5 Fe1 B1 124.1(3) . . . . ?
C4 C5 Fe1 B1 5.2(3) . . . . ?
C1 C5 Fe1 C2 37.8(2) . . . . ?
C4 C5 Fe1 C2 -81.0(3) . . . . ?
C1 C5 Fe1 C3 81.0(3) . . . . ?
C4 C5 Fe1 C3 -37.9(2) . . . . ?
C1 C5 Fe1 C4 118.9(3) . . . . ?
C4 C5 Fe1 C1 -118.9(3) . . . . ?
C5 C1 Fe1 C6 152.9(3) . . . . ?
C2 C1 Fe1 C6 -88.3(3) . . . . ?
C5 C1 Fe1 C7 55.8(3) . . . . ?
C2 C1 Fe1 C7 174.6(2) . . . . ?
C5 C1 Fe1 B1 -105.3(3) . . . . ?
C2 C1 Fe1 B1 13.4(4) . . . . ?
C5 C1 Fe1 C2 -118.7(4) . . . . ?
C5 C1 Fe1 C3 -80.9(3) . . . . ?
C2 C1 Fe1 C3 37.9(2) . . . . ?
C5 C1 Fe1 C4 -37.5(2) . . . . ?
C2 C1 Fe1 C4 81.2(3) . . . . ?
C2 C1 Fe1 C5 118.7(4) . . . . ?
O3 C27 Fe2 C28 103(11) . . . . ?
O3 C27 Fe2 B2 -164(11) . . . . ?
O3 C27 Fe2 C26 -62(11) . . . . ?
O3 C27 Fe2 C25 -22(11) . . . . ?
O3 C27 Fe2 C23 -38(11) . . . . ?
O3 C27 Fe2 C24 2(11) . . . . ?
O3 C27 Fe2 C22 -86(11) . . . . ?
O4 C28 Fe2 C27 -50(8) . . . . ?
O4 C28 Fe2 B2 -139(8) . . . . ?
O4 C28 Fe2 C26 73(8) . . . . ?
O4 C28 Fe2 C25 50(8) . . . . ?
O4 C28 Fe2 C23 117(8) . . . . ?
O4 C28 Fe2 C24 79(8) . . . . ?
O4 C28 Fe2 C22 139(8) . . . . ?
C22 C26 Fe2 C27 -150.6(3) . . . . ?
C25 C26 Fe2 C27 92.6(3) . . . . ?
C22 C26 Fe2 C28 87.0(6) . . . . ?
C25 C26 Fe2 C28 -29.9(7) . . . . ?
C22 C26 Fe2 B2 -60.2(3) . . . . ?
C25 C26 Fe2 B2 -177.1(3) . . . . ?
C22 C26 Fe2 C25 116.9(4) . . . . ?
C22 C26 Fe2 C23 37.8(2) . . . . ?
C25 C26 Fe2 C23 -79.1(3) . . . . ?
C22 C26 Fe2 C24 80.3(3) . . . . ?
C25 C26 Fe2 C24 -36.5(3) . . . . ?
C25 C26 Fe2 C22 -116.9(4) . . . . ?
C24 C25 Fe2 C27 148.5(3) . . . . ?
C26 C25 Fe2 C27 -92.8(3) . . . . ?
C24 C25 Fe2 C28 50.5(4) . . . . ?
C26 C25 Fe2 C28 169.2(3) . . . . ?
C24 C25 Fe2 B2 -114.1(3) . . . . ?
C26 C25 Fe2 B2 4.6(4) . . . . ?
C24 C25 Fe2 C26 -118.8(4) . . . . ?
C24 C25 Fe2 C23 -37.3(3) . . . . ?
C26 C25 Fe2 C23 81.4(3) . . . . ?
C26 C25 Fe2 C24 118.8(4) . . . . ?
C24 C25 Fe2 C22 -80.7(3) . . . . ?
C26 C25 Fe2 C22 38.0(3) . . . . ?
C24 C23 Fe2 C27 54.8(6) . . . . ?
C22 C23 Fe2 C27 -63.8(6) . . . . ?
C24 C23 Fe2 C28 -85.1(3) . . . . ?
C22 C23 Fe2 C28 156.3(3) . . . . ?
C24 C23 Fe2 B2 178.9(3) . . . . ?
C22 C23 Fe2 B2 60.3(3) . . . . ?
C24 C23 Fe2 C26 81.0(3) . . . . ?
C22 C23 Fe2 C26 -37.6(3) . . . . ?
C24 C23 Fe2 C25 37.0(3) . . . . ?
C22 C23 Fe2 C25 -81.6(3) . . . . ?
C22 C23 Fe2 C24 -118.6(4) . . . . ?
C24 C23 Fe2 C22 118.6(4) . . . . ?
C25 C24 Fe2 C27 -41.5(4) . . . . ?
C23 C24 Fe2 C27 -160.0(3) . . . . ?
C25 C24 Fe2 C28 -140.0(3) . . . . ?
C23 C24 Fe2 C28 101.5(3) . . . . ?
C25 C24 Fe2 B2 116.8(3) . . . . ?
C23 C24 Fe2 B2 -1.7(4) . . . . ?
C25 C24 Fe2 C26 38.0(3) . . . . ?
C23 C24 Fe2 C26 -80.6(3) . . . . ?
C23 C24 Fe2 C25 -118.5(4) . . . . ?
C25 C24 Fe2 C23 118.5(4) . . . . ?
C25 C24 Fe2 C22 80.9(3) . . . . ?
C23 C24 Fe2 C22 -37.6(3) . . . . ?
C26 C22 Fe2 C27 39.5(3) . . . . ?
C23 C22 Fe2 C27 157.5(3) . . . . ?
C26 C22 Fe2 C28 -153.0(3) . . . . ?
C23 C22 Fe2 C28 -35.0(4) . . . . ?
C26 C22 Fe2 B2 121.1(3) . . . . ?
C23 C22 Fe2 B2 -120.9(3) . . . . ?
C23 C22 Fe2 C26 118.0(4) . . . . ?
C26 C22 Fe2 C25 -38.8(3) . . . . ?
C23 C22 Fe2 C25 79.2(3) . . . . ?
C26 C22 Fe2 C23 -118.0(4) . . . . ?
C26 C22 Fe2 C24 -81.0(3) . . . . ?
C23 C22 Fe2 C24 37.0(2) . . . . ?
C15 N1 B1 Cl1 173.2(2) . . . . ?
C8 N1 B1 Cl1 -0.6(4) . . . . ?
C15 N1 B1 Fe1 -2.0(5) . . . . ?
C8 N1 B1 Fe1 -175.8(3) . . . . ?
C6 Fe1 B1 N1 -139.8(4) . . . . ?
C7 Fe1 B1 N1 -48.5(4) . . . . ?
C2 Fe1 B1 N1 124.6(3) . . . . ?
C3 Fe1 B1 N1 93.4(4) . . . . ?
C4 Fe1 B1 N1 57.7(4) . . . . ?
C5 Fe1 B1 N1 54.4(4) . . . . ?
C1 Fe1 B1 N1 115.8(4) . . . . ?
C6 Fe1 B1 Cl1 45.1(2) . . . . ?
C7 Fe1 B1 Cl1 136.4(2) . . . . ?
C2 Fe1 B1 Cl1 -50.5(2) . . . . ?
C3 Fe1 B1 Cl1 -81.7(2) . . . . ?
C4 Fe1 B1 Cl1 -117.4(2) . . . . ?
C5 Fe1 B1 Cl1 -120.7(2) . . . . ?
C1 Fe1 B1 Cl1 -59.3(4) . . . . ?
C29 N2 B2 Cl2 -0.2(5) . . . . ?
C36 N2 B2 Cl2 173.6(2) . . . . ?
C29 N2 B2 Fe2 -176.5(3) . . . . ?
C36 N2 B2 Fe2 -2.7(5) . . . . ?
C27 Fe2 B2 N2 -139.4(4) . . . . ?
C28 Fe2 B2 N2 -47.0(4) . . . . ?
C26 Fe2 B2 N2 123.3(4) . . . . ?
C25 Fe2 B2 N2 120.3(4) . . . . ?
C23 Fe2 B2 N2 56.3(4) . . . . ?
C24 Fe2 B2 N2 57.4(5) . . . . ?
C22 Fe2 B2 N2 89.9(4) . . . . ?
C27 Fe2 B2 Cl2 44.4(2) . . . . ?
C28 Fe2 B2 Cl2 136.8(2) . . . . ?
C26 Fe2 B2 Cl2 -52.9(2) . . . . ?
C25 Fe2 B2 Cl2 -55.9(4) . . . . ?
C23 Fe2 B2 Cl2 -119.9(2) . . . . ?
C24 Fe2 B2 Cl2 -118.8(3) . . . . ?
C22 Fe2 B2 Cl2 -86.3(2) . . . . ?
