#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011350.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_7011350
loop_
_publ_author_name
'Li Ding'
'Kuangbiao Ma'
'Gerd Dürner'
'Michael Bolte'
'Fabrizia Fabrizi de Biani'
'Piero Zanello'
'Matthias Wagner'
_publ_section_title
;
 Reactions of ferrocenylboranes with 2,5-bis(pyridyl)pyrazine and
 quaterpyridine: charge-transfer complexes and redox-active macrocycles
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1566
_journal_page_last               1573
_journal_paper_doi               10.1039/b110993f
_journal_year                    2002
_chemical_formula_sum            'C40 H34 B2 F12 Fe N8 P2'
_chemical_formula_weight         994.16
_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                109.470(5)
_cell_angle_beta                 94.120(5)
_cell_angle_gamma                113.171(5)
_cell_formula_units_Z            2
_cell_length_a                   12.973(5)
_cell_length_b                   14.478(5)
_cell_length_c                   15.575(5)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.68
_cell_volume                     2465.1(15)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26884
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   refdelf
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0841
_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)+(0.1468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                4469
_reflns_number_total             10943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110993f.txt
_cod_data_source_block           wagner1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011350
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
C11 C 0.3767(4) 0.1368(4) 0.6607(4) 0.0667(12) Uani 1 1 d . . .
C12 C 0.4935(4) 0.1525(4) 0.6599(4) 0.0694(13) Uani 1 1 d . . .
H12 H 0.5309 0.1639 0.6130 0.083 Uiso 1 1 calc R . .
C13 C 0.5425(5) 0.1476(4) 0.7422(5) 0.0884(18) Uani 1 1 d . . .
H13 H 0.6167 0.1554 0.7584 0.106 Uiso 1 1 calc R . .
C14 C 0.4582(6) 0.1290(5) 0.7944(5) 0.099(2) Uani 1 1 d . . .
H14 H 0.4673 0.1221 0.8513 0.119 Uiso 1 1 calc R . .
C15 C 0.3554(5) 0.1223(4) 0.7453(4) 0.0843(16) Uani 1 1 d . . .
H15 H 0.2871 0.1105 0.7652 0.101 Uiso 1 1 calc R . .
B1 B 0.2857(5) 0.1275(5) 0.5809(4) 0.0699(15) Uani 1 1 d . . .
C1 C 0.1967(5) 0.1755(5) 0.6099(4) 0.0822(15) Uani 1 1 d . . .
H1A H 0.1467 0.1632 0.5545 0.123 Uiso 1 1 calc R . .
H1B H 0.2379 0.2525 0.6470 0.123 Uiso 1 1 calc R . .
H1C H 0.1515 0.1397 0.6456 0.123 Uiso 1 1 calc R . .
N21 N 0.2150(3) 0.0036(3) 0.5038(3) 0.0717(11) Uani 1 1 d . . .
C22 C 0.2347(4) -0.0075(4) 0.4171(4) 0.0753(14) Uani 1 1 d . . .
C23 C 0.1756(5) -0.1059(5) 0.3412(5) 0.0916(18) Uani 1 1 d . . .
H23 H 0.1891 -0.1133 0.2820 0.110 Uiso 1 1 calc R . .
C24 C 0.0957(5) -0.1932(5) 0.3554(6) 0.099(2) Uani 1 1 d . . .
H24 H 0.0538 -0.2601 0.3053 0.119 Uiso 1 1 calc R . .
C25 C 0.0786(5) -0.1807(5) 0.4435(6) 0.095(2) Uani 1 1 d . . .
H25 H 0.0256 -0.2396 0.4534 0.114 Uiso 1 1 calc R . .
C26 C 0.1392(4) -0.0819(4) 0.5169(5) 0.0830(16) Uani 1 1 d . . .
H26 H 0.1275 -0.0742 0.5766 0.100 Uiso 1 1 calc R . .
N31 N 0.3513(3) 0.1730(3) 0.5101(3) 0.0655(10) Uani 1 1 d . . .
C32 C 0.3209(5) 0.0974(4) 0.4220(4) 0.0722(13) Uani 1 1 d . . .
C33 C 0.3716(5) 0.1289(5) 0.3543(4) 0.0863(16) Uani 1 1 d . . .
H33 H 0.3479 0.0778 0.2929 0.104 Uiso 1 1 calc R . .
N34 N 0.4520(4) 0.2286(4) 0.3740(3) 0.0777(12) Uani 1 1 d . . .
C35 C 0.4827(4) 0.3014(4) 0.4620(4) 0.0668(12) Uani 1 1 d . . .
C36 C 0.4311(4) 0.2745(4) 0.5315(4) 0.0665(12) Uani 1 1 d . . .
H36 H 0.4524 0.3270 0.5921 0.080 Uiso 1 1 calc R . .
N41 N 0.6004(4) 0.4817(3) 0.5765(3) 0.0737(11) Uani 1 1 d . . .
C42 C 0.5731(4) 0.4138(4) 0.4857(4) 0.0693(13) Uani 1 1 d . . .
C43 C 0.6241(5) 0.4465(5) 0.4184(4) 0.0825(15) Uani 1 1 d . . .
H43 H 0.6019 0.3982 0.3560 0.099 Uiso 1 1 calc R . .
C44 C 0.7079(6) 0.5518(5) 0.4469(5) 0.0921(18) Uani 1 1 d . . .
H44 H 0.7451 0.5749 0.4038 0.111 Uiso 1 1 calc R . .
C45 C 0.7369(5) 0.6226(5) 0.5379(5) 0.0903(18) Uani 1 1 d . . .
H45 H 0.7930 0.6945 0.5575 0.108 Uiso 1 1 calc R . .
C46 C 0.6809(5) 0.5852(4) 0.6011(4) 0.0821(16) Uani 1 1 d . . .
H46 H 0.6999 0.6339 0.6631 0.098 Uiso 1 1 calc R . .
Fe Fe 0.49399(6) 0.27176(6) 0.77876(5) 0.0700(3) Uani 1 1 d . . .
C51 C 0.6410(4) 0.4190(4) 0.8492(3) 0.0663(12) Uani 1 1 d . . .
C52 C 0.5712(5) 0.3877(5) 0.9114(4) 0.0850(16) Uani 1 1 d . . .
H52 H 0.5948 0.3744 0.9619 0.102 Uiso 1 1 calc R . .
C53 C 0.4604(6) 0.3802(6) 0.8839(5) 0.105(2) Uani 1 1 d . . .
H53 H 0.4004 0.3630 0.9139 0.125 Uiso 1 1 calc R . .
C54 C 0.4576(6) 0.4037(5) 0.8025(5) 0.0899(17) Uani 1 1 d . . .
H54 H 0.3949 0.4024 0.7684 0.108 Uiso 1 1 calc R . .
C55 C 0.5682(5) 0.4294(4) 0.7831(4) 0.0725(13) Uani 1 1 d . . .
H55 H 0.5903 0.4501 0.7343 0.087 Uiso 1 1 calc R . .
B2 B 0.7733(5) 0.4478(4) 0.8597(4) 0.0645(13) Uani 1 1 d . . .
C2 C 0.8228(5) 0.3767(4) 0.8927(4) 0.0781(14) Uani 1 1 d . . .
H2A H 0.9039 0.4043 0.8953 0.117 Uiso 1 1 calc R . .
H2B H 0.7837 0.3018 0.8490 0.117 Uiso 1 1 calc R . .
H2C H 0.8103 0.3812 0.9537 0.117 Uiso 1 1 calc R . .
N61 N 0.8472(4) 0.5761(3) 0.9239(3) 0.0722(11) Uani 1 1 d . . .
C62 C 0.9040(5) 0.6362(4) 0.8764(4) 0.0740(14) Uani 1 1 d . . .
C63 C 0.9695(6) 0.7467(4) 0.9194(4) 0.099(2) Uani 1 1 d . . .
H63 H 1.0086 0.7872 0.8866 0.118 Uiso 1 1 calc R . .
C64 C 0.9756(8) 0.7964(5) 1.0145(5) 0.119(3) Uani 1 1 d . . .
H64 H 1.0194 0.8716 1.0459 0.143 Uiso 1 1 calc R . .
C65 C 0.9180(7) 0.7362(5) 1.0620(5) 0.109(2) Uani 1 1 d . . .
H65 H 0.9228 0.7700 1.1254 0.131 Uiso 1 1 calc R . .
C66 C 0.8527(6) 0.6250(5) 1.0153(4) 0.0892(17) Uani 1 1 d . . .
H66 H 0.8124 0.5836 1.0471 0.107 Uiso 1 1 calc R . .
N71 N 0.8105(3) 0.4601(3) 0.7663(3) 0.0637(10) Uani 1 1 d . . .
C72 C 0.8817(4) 0.5638(4) 0.7796(3) 0.0657(12) Uani 1 1 d . . .
C73 C 0.9198(5) 0.5854(4) 0.7048(4) 0.0750(14) Uani 1 1 d . . .
H73 H 0.9697 0.6568 0.7145 0.090 Uiso 1 1 calc R . .
N74 N 0.8875(4) 0.5071(3) 0.6188(3) 0.0723(11) Uani 1 1 d . . .
C75 C 0.8165(4) 0.4061(4) 0.6078(3) 0.0635(11) Uani 1 1 d . . .
C76 C 0.7769(4) 0.3811(4) 0.6817(3) 0.0643(12) Uani 1 1 d . . .
H76 H 0.7273 0.3096 0.6718 0.077 Uiso 1 1 calc R . .
N81 N 0.6909(4) 0.2229(3) 0.5013(3) 0.0744(11) Uani 1 1 d . . .
C82 C 0.7764(4) 0.3202(4) 0.5113(3) 0.0663(12) Uani 1 1 d . . .
C83 C 0.8220(6) 0.3391(5) 0.4374(4) 0.0851(16) Uani 1 1 d . . .
H83 H 0.8809 0.4070 0.4472 0.102 Uiso 1 1 calc R . .
C84 C 0.7795(7) 0.2570(6) 0.3506(5) 0.103(2) Uani 1 1 d . . .
H84 H 0.8082 0.2682 0.3001 0.123 Uiso 1 1 calc R . .
C85 C 0.6937(7) 0.1577(6) 0.3388(4) 0.102(2) Uani 1 1 d . . .
H85 H 0.6644 0.1004 0.2800 0.122 Uiso 1 1 calc R . .
C86 C 0.6509(6) 0.1429(5) 0.4141(4) 0.0872(17) Uani 1 1 d . . .
H86 H 0.5922 0.0751 0.4047 0.105 Uiso 1 1 calc R . .
P1 P 0.03086(16) 0.07225(13) 0.25005(12) 0.0901(5) Uani 1 1 d . . .
F11 F 0.0812(5) 0.0998(4) 0.3555(3) 0.1491(19) Uani 1 1 d . . .
F12 F 0.1243(7) 0.1821(4) 0.2542(4) 0.196(3) Uani 1 1 d . . .
F13 F -0.0130(6) 0.0421(4) 0.1437(3) 0.159(2) Uani 1 1 d . . .
F14 F 0.1051(5) 0.0103(5) 0.2195(4) 0.160(2) Uani 1 1 d . . .
F15 F -0.0652(5) -0.0360(5) 0.2424(4) 0.182(3) Uani 1 1 d . . .
F16 F -0.0371(9) 0.1368(7) 0.2822(6) 0.237(4) Uani 1 1 d . . .
P2 P 0.17135(14) 0.52115(14) 0.79321(11) 0.0838(5) Uani 1 1 d . . .
F21 F 0.1890(5) 0.4175(4) 0.7669(4) 0.175(2) Uani 1 1 d . . .
F22 F 0.2459(4) 0.5676(4) 0.8937(3) 0.1426(17) Uani 1 1 d . . .
F23 F 0.1504(6) 0.6254(4) 0.8163(4) 0.172(2) Uani 1 1 d . . .
F24 F 0.0934(5) 0.4722(5) 0.6925(3) 0.163(2) Uani 1 1 d . . .
F25 F 0.2813(5) 0.5777(5) 0.7624(4) 0.179(3) Uani 1 1 d . . .
F26 F 0.0608(5) 0.4680(6) 0.8237(5) 0.179(2) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C11 C12 106.2(4) . . ?
C15 C11 B1 126.1(5) . . ?
C12 C11 B1 127.5(5) . . ?
C15 C11 Fe 68.6(3) . . ?
C12 C11 Fe 68.7(3) . . ?
B1 C11 Fe 131.0(3) . . ?
C13 C12 C11 109.4(5) . . ?
C13 C12 Fe 69.2(3) . . ?
C11 C12 Fe 70.7(3) . . ?
C13 C12 H12 125.3 . . ?
C11 C12 H12 125.3 . . ?
Fe C12 H12 126.3 . . ?
C14 C13 C12 107.4(5) . . ?
C14 C13 Fe 69.3(4) . . ?
C12 C13 Fe 70.3(3) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
Fe C13 H13 125.7 . . ?
C13 C14 C15 108.9(5) . . ?
C13 C14 Fe 70.5(3) . . ?
C15 C14 Fe 70.3(3) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
Fe C14 H14 125.2 . . ?
C11 C15 C14 108.0(6) . . ?
C11 C15 Fe 71.1(3) . . ?
C14 C15 Fe 68.5(3) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe C15 H15 126.0 . . ?
C11 B1 C1 118.9(5) . . ?
C11 B1 N31 109.2(4) . . ?
C1 B1 N31 111.2(4) . . ?
C11 B1 N21 111.9(4) . . ?
C1 B1 N21 108.5(4) . . ?
N31 B1 N21 94.3(4) . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 N21 C22 120.1(5) . . ?
C26 N21 B1 126.8(5) . . ?
C22 N21 B1 113.0(4) . . ?
N21 C22 C23 121.0(5) . . ?
N21 C22 C32 109.1(5) . . ?
C23 C22 C32 129.9(6) . . ?
C22 C23 C24 118.3(7) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N21 C26 C25 120.7(7) . . ?
N21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 N31 C32 119.9(5) . . ?
C36 N31 B1 126.1(4) . . ?
C32 N31 B1 114.1(4) . . ?
N31 C32 C33 118.7(5) . . ?
N31 C32 C22 109.4(5) . . ?
C33 C32 C22 131.9(5) . . ?
N34 C33 C32 122.5(5) . . ?
N34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 N34 C35 117.8(5) . . ?
N34 C35 C36 121.7(5) . . ?
N34 C35 C42 118.7(5) . . ?
C36 C35 C42 119.6(5) . . ?
N31 C36 C35 119.4(5) . . ?
N31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C46 N41 C42 117.1(5) . . ?
N41 C42 C43 123.0(5) . . ?
N41 C42 C35 114.9(5) . . ?
C43 C42 C35 122.1(5) . . ?
C44 C43 C42 118.1(6) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C45 C44 C43 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 118.6(5) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
N41 C46 C45 122.9(6) . . ?
N41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C14 Fe C52 103.6(3) . . ?
C14 Fe C13 40.2(3) . . ?
C52 Fe C13 115.0(3) . . ?
C14 Fe C15 41.2(2) . . ?
C52 Fe C15 124.6(3) . . ?
C13 Fe C15 68.5(3) . . ?
C14 Fe C53 113.1(3) . . ?
C52 Fe C53 40.5(3) . . ?
C13 Fe C53 146.6(3) . . ?
C15 Fe C53 104.7(3) . . ?
C14 Fe C12 67.6(3) . . ?
C52 Fe C12 151.1(2) . . ?
C13 Fe C12 40.5(2) . . ?
C15 Fe C12 67.7(2) . . ?
C53 Fe C12 168.4(2) . . ?
C14 Fe C54 147.6(3) . . ?
C52 Fe C54 68.0(3) . . ?
C13 Fe C54 172.0(3) . . ?
C15 Fe C54 116.5(3) . . ?
C53 Fe C54 40.2(3) . . ?
C12 Fe C54 134.0(2) . . ?
C14 Fe C55 166.4(2) . . ?
C52 Fe C55 67.1(2) . . ?
C13 Fe C55 133.1(3) . . ?
C15 Fe C55 152.3(2) . . ?
C53 Fe C55 66.9(3) . . ?
C12 Fe C55 115.4(2) . . ?
C54 Fe C55 40.0(2) . . ?
C14 Fe C51 126.2(2) . . ?
C52 Fe C51 40.8(2) . . ?
C13 Fe C51 108.4(2) . . ?
C15 Fe C51 163.6(2) . . ?
C53 Fe C51 68.5(2) . . ?
C12 Fe C51 121.1(2) . . ?
C54 Fe C51 68.6(2) . . ?
C55 Fe C51 40.33(18) . . ?
C14 Fe C11 68.5(2) . . ?
C52 Fe C11 163.7(2) . . ?
C13 Fe C11 68.7(2) . . ?
C15 Fe C11 40.3(2) . . ?
C53 Fe C11 128.0(3) . . ?
C12 Fe C11 40.59(19) . . ?
C54 Fe C11 110.6(2) . . ?
C55 Fe C11 122.99(19) . . ?
C51 Fe C11 155.1(2) . . ?
C55 C51 C52 104.9(5) . . ?
C55 C51 B2 128.3(5) . . ?
C52 C51 B2 126.5(4) . . ?
C55 C51 Fe 69.6(3) . . ?
C52 C51 Fe 68.0(3) . . ?
B2 C51 Fe 131.1(4) . . ?
C53 C52 C51 109.6(6) . . ?
C53 C52 Fe 70.7(4) . . ?
C51 C52 Fe 71.2(3) . . ?
C53 C52 H52 125.2 . . ?
C51 C52 H52 125.2 . . ?
Fe C52 H52 124.5 . . ?
C54 C53 C52 107.9(6) . . ?
C54 C53 Fe 70.0(4) . . ?
C52 C53 Fe 68.8(4) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe C53 H53 126.8 . . ?
C55 C54 C53 107.2(6) . . ?
C55 C54 Fe 70.3(3) . . ?
C53 C54 Fe 69.9(4) . . ?
C55 C54 H54 126.4 . . ?
C53 C54 H54 126.4 . . ?
Fe C54 H54 125.1 . . ?
C54 C55 C51 110.4(5) . . ?
C54 C55 Fe 69.7(3) . . ?
C51 C55 Fe 70.1(3) . . ?
C54 C55 H55 124.8 . . ?
C51 C55 H55 124.8 . . ?
Fe C55 H55 127.0 . . ?
C51 B2 C2 119.9(4) . . ?
C51 B2 N71 109.0(4) . . ?
C2 B2 N71 111.7(5) . . ?
C51 B2 N61 108.2(4) . . ?
C2 B2 N61 111.0(4) . . ?
N71 B2 N61 93.8(4) . . ?
B2 C2 H2A 109.5 . . ?
B2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
B2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C66 N61 C62 120.4(5) . . ?
C66 N61 B2 125.8(5) . . ?
C62 N61 B2 113.8(4) . . ?
N61 C62 C63 121.8(5) . . ?
N61 C62 C72 108.8(4) . . ?
C63 C62 C72 129.4(5) . . ?
C62 C63 C64 117.4(6) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 H63 121.3 . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.6(6) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
N61 C66 C65 120.1(6) . . ?
N61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C76 N71 C72 119.7(4) . . ?
C76 N71 B2 126.7(4) . . ?
C72 N71 B2 113.6(4) . . ?
N71 C72 C73 119.3(5) . . ?
N71 C72 C62 110.0(4) . . ?
C73 C72 C62 130.7(5) . . ?
N74 C73 C72 122.1(5) . . ?
N74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C75 N74 C73 117.1(4) . . ?
N74 C75 C76 122.4(4) . . ?
N74 C75 C82 116.9(4) . . ?
C76 C75 C82 120.7(4) . . ?
N71 C76 C75 119.4(4) . . ?
N71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C86 N81 C82 116.4(5) . . ?
N81 C82 C83 123.0(5) . . ?
N81 C82 C75 114.5(4) . . ?
C83 C82 C75 122.5(5) . . ?
C84 C83 C82 119.1(6) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C83 C84 C85 119.0(6) . . ?
C83 C84 H84 120.5 . . ?
C85 C84 H84 120.5 . . ?
C84 C85 C86 119.8(6) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
N81 C86 C85 122.7(6) . . ?
N81 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
F16 P1 F15 94.3(5) . . ?
F16 P1 F12 84.4(5) . . ?
F15 P1 F12 177.2(4) . . ?
F16 P1 F14 177.7(5) . . ?
F15 P1 F14 87.7(4) . . ?
F12 P1 F14 93.7(4) . . ?
F16 P1 F13 94.2(4) . . ?
F15 P1 F13 90.2(3) . . ?
F12 P1 F13 87.4(3) . . ?
F14 P1 F13 87.0(3) . . ?
F16 P1 F11 89.5(4) . . ?
F15 P1 F11 90.2(3) . . ?
F12 P1 F11 92.2(3) . . ?
F14 P1 F11 89.3(3) . . ?
F13 P1 F11 176.2(4) . . ?
F26 P2 F21 91.5(4) . . ?
F26 P2 F25 178.0(4) . . ?
F21 P2 F25 90.4(4) . . ?
F26 P2 F22 91.6(3) . . ?
F21 P2 F22 91.0(3) . . ?
F25 P2 F22 88.9(3) . . ?
F26 P2 F24 87.0(4) . . ?
F21 P2 F24 88.7(3) . . ?
F25 P2 F24 92.5(3) . . ?
F22 P2 F24 178.5(3) . . ?
F26 P2 F23 88.3(4) . . ?
F21 P2 F23 177.9(3) . . ?
F25 P2 F23 89.7(4) . . ?
F22 P2 F23 91.1(3) . . ?
F24 P2 F23 89.2(3) . . ?
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
C11 C15 1.432(8) . ?
C11 C12 1.442(7) . ?
C11 B1 1.583(7) . ?
C11 Fe 2.092(5) . ?
C12 C13 1.425(8) . ?
C12 Fe 2.066(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(10) . ?
C13 Fe 2.052(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.440(8) . ?
C14 Fe 2.036(5) . ?
C14 H14 0.9300 . ?
C15 Fe 2.059(5) . ?
C15 H15 0.9300 . ?
B1 C1 1.586(9) . ?
B1 N31 1.598(7) . ?
B1 N21 1.616(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N21 C26 1.334(6) . ?
N21 C22 1.361(7) . ?
C22 C23 1.378(7) . ?
C22 C32 1.463(7) . ?
C23 C24 1.381(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N31 C36 1.330(6) . ?
N31 C32 1.349(7) . ?
C32 C33 1.391(8) . ?
C33 N34 1.318(7) . ?
C33 H33 0.9300 . ?
N34 C35 1.332(7) . ?
C35 C36 1.397(7) . ?
C35 C42 1.482(7) . ?
C36 H36 0.9300 . ?
N41 C46 1.345(7) . ?
N41 C42 1.349(7) . ?
C42 C43 1.394(8) . ?
C43 C44 1.370(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
Fe C52 2.039(6) . ?
Fe C53 2.065(7) . ?
Fe C54 2.066(6) . ?
Fe C55 2.073(5) . ?
Fe C51 2.080(5) . ?
C51 C55 1.432(7) . ?
C51 C52 1.436(8) . ?
C51 B2 1.581(8) . ?
C52 C53 1.420(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.418(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.416(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
B2 C2 1.600(7) . ?
B2 N71 1.608(7) . ?
B2 N61 1.610(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N61 C66 1.345(7) . ?
N61 C62 1.359(7) . ?
C62 C63 1.366(7) . ?
C62 C72 1.450(7) . ?
C63 C64 1.394(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.377(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
N71 C76 1.325(6) . ?
N71 C72 1.350(6) . ?
C72 C73 1.380(7) . ?
C73 N74 1.338(7) . ?
C73 H73 0.9300 . ?
N74 C75 1.328(6) . ?
C75 C76 1.391(7) . ?
C75 C82 1.487(7) . ?
C76 H76 0.9300 . ?
N81 C86 1.353(7) . ?
N81 C82 1.356(6) . ?
C82 C83 1.389(8) . ?
C83 C84 1.360(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.369(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.378(9) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
P1 F16 1.517(7) . ?
P1 F15 1.530(5) . ?
P1 F12 1.551(5) . ?
P1 F14 1.555(6) . ?
P1 F13 1.564(5) . ?
P1 F11 1.577(4) . ?
P2 F26 1.532(5) . ?
P2 F21 1.532(5) . ?
P2 F25 1.541(5) . ?
P2 F22 1.551(4) . ?
P2 F24 1.566(4) . ?
P2 F23 1.567(5) . ?
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
C15 C11 C12 C13 0.0(6) . . . . ?
B1 C11 C12 C13 -175.3(5) . . . . ?
Fe C11 C12 C13 58.6(4) . . . . ?
C15 C11 C12 Fe -58.6(4) . . . . ?
B1 C11 C12 Fe 126.1(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
Fe C12 C13 C14 59.6(4) . . . . ?
C11 C12 C13 Fe -59.5(3) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
Fe C13 C14 C15 60.0(4) . . . . ?
C12 C13 C14 Fe -60.2(4) . . . . ?
C12 C11 C15 C14 -0.1(6) . . . . ?
B1 C11 C15 C14 175.3(5) . . . . ?
Fe C11 C15 C14 -58.8(4) . . . . ?
C12 C11 C15 Fe 58.7(3) . . . . ?
B1 C11 C15 Fe -125.9(5) . . . . ?
C13 C14 C15 C11 0.2(7) . . . . ?
Fe C14 C15 C11 60.3(4) . . . . ?
C13 C14 C15 Fe -60.2(4) . . . . ?
C15 C11 B1 C1 39.6(7) . . . . ?
C12 C11 B1 C1 -145.9(5) . . . . ?
Fe C11 B1 C1 -52.4(7) . . . . ?
C15 C11 B1 N31 168.7(5) . . . . ?
C12 C11 B1 N31 -16.9(7) . . . . ?
Fe C11 B1 N31 76.7(6) . . . . ?
C15 C11 B1 N21 -88.2(7) . . . . ?
C12 C11 B1 N21 86.2(6) . . . . ?
Fe C11 B1 N21 179.7(4) . . . . ?
C11 B1 N21 C26 67.6(7) . . . . ?
C1 B1 N21 C26 -65.6(6) . . . . ?
N31 B1 N21 C26 -179.7(4) . . . . ?
C11 B1 N21 C22 -115.9(5) . . . . ?
C1 B1 N21 C22 110.9(5) . . . . ?
N31 B1 N21 C22 -3.2(5) . . . . ?
C26 N21 C22 C23 1.3(8) . . . . ?
B1 N21 C22 C23 -175.5(5) . . . . ?
C26 N21 C22 C32 -179.9(4) . . . . ?
B1 N21 C22 C32 3.3(6) . . . . ?
N21 C22 C23 C24 0.0(8) . . . . ?
C32 C22 C23 C24 -178.6(5) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C22 N21 C26 C25 -1.5(8) . . . . ?
B1 N21 C26 C25 174.8(5) . . . . ?
C24 C25 C26 N21 0.5(9) . . . . ?
C11 B1 N31 C36 -61.8(6) . . . . ?
C1 B1 N31 C36 71.4(6) . . . . ?
N21 B1 N31 C36 -176.8(4) . . . . ?
C11 B1 N31 C32 117.1(5) . . . . ?
C1 B1 N31 C32 -109.8(5) . . . . ?
N21 B1 N31 C32 2.0(5) . . . . ?
C36 N31 C32 C33 -2.1(7) . . . . ?
B1 N31 C32 C33 179.0(5) . . . . ?
C36 N31 C32 C22 178.5(4) . . . . ?
B1 N31 C32 C22 -0.4(6) . . . . ?
N21 C22 C32 N31 -1.8(6) . . . . ?
C23 C22 C32 N31 176.8(5) . . . . ?
N21 C22 C32 C33 178.9(6) . . . . ?
C23 C22 C32 C33 -2.4(10) . . . . ?
N31 C32 C33 N34 3.1(9) . . . . ?
C22 C32 C33 N34 -177.7(5) . . . . ?
C32 C33 N34 C35 -1.6(9) . . . . ?
C33 N34 C35 C36 -0.8(8) . . . . ?
C33 N34 C35 C42 179.8(5) . . . . ?
C32 N31 C36 C35 -0.1(7) . . . . ?
B1 N31 C36 C35 178.6(4) . . . . ?
N34 C35 C36 N31 1.7(7) . . . . ?
C42 C35 C36 N31 -179.0(4) . . . . ?
C46 N41 C42 C43 0.0(8) . . . . ?
C46 N41 C42 C35 -179.0(4) . . . . ?
N34 C35 C42 N41 -178.9(5) . . . . ?
C36 C35 C42 N41 1.7(7) . . . . ?
N34 C35 C42 C43 2.0(7) . . . . ?
C36 C35 C42 C43 -177.3(5) . . . . ?
N41 C42 C43 C44 1.7(8) . . . . ?
C35 C42 C43 C44 -179.3(5) . . . . ?
C42 C43 C44 C45 -2.1(9) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C42 N41 C46 C45 -1.3(8) . . . . ?
C44 C45 C46 N41 0.9(9) . . . . ?
C13 C14 Fe C52 -112.8(4) . . . . ?
C15 C14 Fe C52 127.7(4) . . . . ?
C15 C14 Fe C13 -119.5(6) . . . . ?
C13 C14 Fe C15 119.5(6) . . . . ?
C13 C14 Fe C53 -154.4(4) . . . . ?
C15 C14 Fe C53 86.1(5) . . . . ?
C13 C14 Fe C12 38.2(3) . . . . ?
C15 C14 Fe C12 -81.3(4) . . . . ?
C13 C14 Fe C54 177.0(4) . . . . ?
C15 C14 Fe C54 57.5(6) . . . . ?
C13 C14 Fe C55 -67.2(13) . . . . ?
C15 C14 Fe C55 173.3(11) . . . . ?
C13 C14 Fe C51 -74.9(4) . . . . ?
C15 C14 Fe C51 165.6(4) . . . . ?
C13 C14 Fe C11 82.1(4) . . . . ?
C15 C14 Fe C11 -37.4(4) . . . . ?
C12 C13 Fe C14 118.4(5) . . . . ?
C14 C13 Fe C52 81.3(4) . . . . ?
C12 C13 Fe C52 -160.3(3) . . . . ?
C14 C13 Fe C15 -38.0(3) . . . . ?
C12 C13 Fe C15 80.4(3) . . . . ?
C14 C13 Fe C53 46.2(6) . . . . ?
C12 C13 Fe C53 164.6(4) . . . . ?
C14 C13 Fe C12 -118.4(5) . . . . ?
C14 C13 Fe C54 -168.5(16) . . . . ?
C12 C13 Fe C54 -50.0(18) . . . . ?
C14 C13 Fe C55 162.7(3) . . . . ?
C12 C13 Fe C55 -78.9(4) . . . . ?
C14 C13 Fe C51 124.8(3) . . . . ?
C12 C13 Fe C51 -116.8(3) . . . . ?
C14 C13 Fe C11 -81.5(4) . . . . ?
C12 C13 Fe C11 36.9(3) . . . . ?
C11 C15 Fe C14 -119.1(6) . . . . ?
C11 C15 Fe C52 171.7(3) . . . . ?
C14 C15 Fe C52 -69.2(5) . . . . ?
C11 C15 Fe C13 -82.0(4) . . . . ?
C14 C15 Fe C13 37.1(4) . . . . ?
C11 C15 Fe C53 132.4(4) . . . . ?
C14 C15 Fe C53 -108.5(5) . . . . ?
C11 C15 Fe C12 -38.2(3) . . . . ?
C14 C15 Fe C12 80.9(5) . . . . ?
C11 C15 Fe C54 91.2(4) . . . . ?
C14 C15 Fe C54 -149.7(5) . . . . ?
C11 C15 Fe C55 64.3(7) . . . . ?
C14 C15 Fe C55 -176.6(5) . . . . ?
C11 C15 Fe C51 -164.2(7) . . . . ?
C14 C15 Fe C51 -45.0(10) . . . . ?
C14 C15 Fe C11 119.1(6) . . . . ?
C13 C12 Fe C14 -37.9(3) . . . . ?
C11 C12 Fe C14 82.7(3) . . . . ?
C13 C12 Fe C52 39.3(6) . . . . ?
C11 C12 Fe C52 159.8(4) . . . . ?
C11 C12 Fe C13 120.6(4) . . . . ?
C13 C12 Fe C15 -82.6(4) . . . . ?
C11 C12 Fe C15 38.0(3) . . . . ?
C13 C12 Fe C53 -133.6(13) . . . . ?
C11 C12 Fe C53 -13.1(14) . . . . ?
C13 C12 Fe C54 171.5(4) . . . . ?
C11 C12 Fe C54 -68.0(4) . . . . ?
C13 C12 Fe C55 127.6(3) . . . . ?
C11 C12 Fe C55 -111.9(3) . . . . ?
C13 C12 Fe C51 81.9(4) . . . . ?
C11 C12 Fe C51 -157.5(3) . . . . ?
C13 C12 Fe C11 -120.6(4) . . . . ?
C15 C11 Fe C14 38.2(4) . . . . ?
C12 C11 Fe C14 -80.1(4) . . . . ?
B1 C11 Fe C14 158.0(6) . . . . ?
C15 C11 Fe C52 -25.1(9) . . . . ?
C12 C11 Fe C52 -143.5(8) . . . . ?
B1 C11 Fe C52 94.7(9) . . . . ?
C15 C11 Fe C13 81.4(4) . . . . ?
C12 C11 Fe C13 -36.9(3) . . . . ?
B1 C11 Fe C13 -158.7(6) . . . . ?
C12 C11 Fe C15 -118.3(4) . . . . ?
B1 C11 Fe C15 119.9(7) . . . . ?
C15 C11 Fe C53 -65.0(5) . . . . ?
C12 C11 Fe C53 176.7(4) . . . . ?
B1 C11 Fe C53 54.8(6) . . . . ?
C15 C11 Fe C12 118.3(4) . . . . ?
B1 C11 Fe C12 -121.8(6) . . . . ?
C15 C11 Fe C54 -107.1(4) . . . . ?
C12 C11 Fe C54 134.6(3) . . . . ?
B1 C11 Fe C54 12.8(6) . . . . ?
C15 C11 Fe C55 -150.1(4) . . . . ?
C12 C11 Fe C55 91.6(3) . . . . ?
B1 C11 Fe C55 -30.2(6) . . . . ?
C15 C11 Fe C51 169.4(4) . . . . ?
C12 C11 Fe C51 51.1(5) . . . . ?
B1 C11 Fe C51 -70.7(7) . . . . ?
C14 Fe C51 C55 177.2(4) . . . . ?
C52 Fe C51 C55 -116.5(5) . . . . ?
C13 Fe C51 C55 136.2(4) . . . . ?
C15 Fe C51 C55 -147.5(8) . . . . ?
C53 Fe C51 C55 -79.2(4) . . . . ?
C12 Fe C51 C55 93.6(4) . . . . ?
C54 Fe C51 C55 -35.9(4) . . . . ?
C11 Fe C51 C55 57.3(6) . . . . ?
C14 Fe C51 C52 -66.3(5) . . . . ?
C13 Fe C51 C52 -107.3(4) . . . . ?
C15 Fe C51 C52 -31.0(10) . . . . ?
C53 Fe C51 C52 37.3(4) . . . . ?
C12 Fe C51 C52 -149.9(3) . . . . ?
C54 Fe C51 C52 80.6(4) . . . . ?
C55 Fe C51 C52 116.5(5) . . . . ?
C11 Fe C51 C52 173.8(4) . . . . ?
C14 Fe C51 B2 53.6(6) . . . . ?
C52 Fe C51 B2 119.9(6) . . . . ?
C13 Fe C51 B2 12.6(5) . . . . ?
C15 Fe C51 B2 88.9(10) . . . . ?
C53 Fe C51 B2 157.2(5) . . . . ?
C12 Fe C51 B2 -30.0(5) . . . . ?
C54 Fe C51 B2 -159.5(5) . . . . ?
C55 Fe C51 B2 -123.6(6) . . . . ?
C11 Fe C51 B2 -66.3(7) . . . . ?
C55 C51 C52 C53 -0.4(6) . . . . ?
B2 C51 C52 C53 173.7(5) . . . . ?
Fe C51 C52 C53 -60.6(4) . . . . ?
C55 C51 C52 Fe 60.2(3) . . . . ?
B2 C51 C52 Fe -125.7(5) . . . . ?
C14 Fe C52 C53 -109.8(5) . . . . ?
C13 Fe C52 C53 -150.8(4) . . . . ?
C15 Fe C52 C53 -70.6(5) . . . . ?
C12 Fe C52 C53 -177.8(5) . . . . ?
C54 Fe C52 C53 37.3(4) . . . . ?
C55 Fe C52 C53 80.7(4) . . . . ?
C51 Fe C52 C53 119.6(5) . . . . ?
C11 Fe C52 C53 -51.0(9) . . . . ?
C14 Fe C52 C51 130.5(4) . . . . ?
C13 Fe C52 C51 89.5(4) . . . . ?
C15 Fe C52 C51 169.8(3) . . . . ?
C53 Fe C52 C51 -119.6(5) . . . . ?
C12 Fe C52 C51 62.6(6) . . . . ?
C54 Fe C52 C51 -82.4(4) . . . . ?
C55 Fe C52 C51 -38.9(3) . . . . ?
C11 Fe C52 C51 -170.7(6) . . . . ?
C51 C52 C53 C54 1.6(7) . . . . ?
Fe C52 C53 C54 -59.2(4) . . . . ?
C51 C52 C53 Fe 60.8(4) . . . . ?
C14 Fe C53 C54 -156.6(4) . . . . ?
C52 Fe C53 C54 119.5(6) . . . . ?
C13 Fe C53 C54 173.0(4) . . . . ?
C15 Fe C53 C54 -113.9(4) . . . . ?
C12 Fe C53 C54 -65.8(14) . . . . ?
C55 Fe C53 C54 38.2(4) . . . . ?
C51 Fe C53 C54 81.9(4) . . . . ?
C11 Fe C53 C54 -76.5(5) . . . . ?
C14 Fe C53 C52 83.8(4) . . . . ?
C13 Fe C53 C52 53.4(6) . . . . ?
C15 Fe C53 C52 126.6(4) . . . . ?
C12 Fe C53 C52 174.7(11) . . . . ?
C54 Fe C53 C52 -119.5(6) . . . . ?
C55 Fe C53 C52 -81.3(4) . . . . ?
C51 Fe C53 C52 -37.6(4) . . . . ?
C11 Fe C53 C52 164.0(3) . . . . ?
C52 C53 C54 C55 -2.2(7) . . . . ?
Fe C53 C54 C55 -60.7(4) . . . . ?
C52 C53 C54 Fe 58.5(4) . . . . ?
C14 Fe C54 C55 160.7(4) . . . . ?
C52 Fe C54 C55 80.2(4) . . . . ?
C13 Fe C54 C55 -33.2(19) . . . . ?
C15 Fe C54 C55 -160.9(3) . . . . ?
C53 Fe C54 C55 117.8(5) . . . . ?
C12 Fe C54 C55 -77.1(4) . . . . ?
C51 Fe C54 C55 36.2(3) . . . . ?
C11 Fe C54 C55 -117.2(3) . . . . ?
C14 Fe C54 C53 42.9(6) . . . . ?
C52 Fe C54 C53 -37.5(4) . . . . ?
C13 Fe C54 C53 -151.0(16) . . . . ?
C15 Fe C54 C53 81.3(4) . . . . ?
C12 Fe C54 C53 165.2(4) . . . . ?
C55 Fe C54 C53 -117.8(5) . . . . ?
C51 Fe C54 C53 -81.6(4) . . . . ?
C11 Fe C54 C53 125.1(4) . . . . ?
C53 C54 C55 C51 2.0(6) . . . . ?
Fe C54 C55 C51 -58.4(4) . . . . ?
C53 C54 C55 Fe 60.4(4) . . . . ?
C52 C51 C55 C54 -1.0(6) . . . . ?
B2 C51 C55 C54 -174.9(5) . . . . ?
Fe C51 C55 C54 58.2(4) . . . . ?
C52 C51 C55 Fe -59.2(3) . . . . ?
B2 C51 C55 Fe 126.9(5) . . . . ?
C14 Fe C55 C54 -131.4(12) . . . . ?
C52 Fe C55 C54 -82.5(4) . . . . ?
C13 Fe C55 C54 174.0(4) . . . . ?
C15 Fe C55 C54 39.0(7) . . . . ?
C53 Fe C55 C54 -38.3(4) . . . . ?
C12 Fe C55 C54 129.1(4) . . . . ?
C51 Fe C55 C54 -121.9(5) . . . . ?
C11 Fe C55 C54 83.1(4) . . . . ?
C14 Fe C55 C51 -9.5(14) . . . . ?
C52 Fe C55 C51 39.4(3) . . . . ?
C13 Fe C55 C51 -64.1(4) . . . . ?
C15 Fe C55 C51 160.9(5) . . . . ?
C53 Fe C55 C51 83.5(4) . . . . ?
C12 Fe C55 C51 -109.0(3) . . . . ?
C54 Fe C55 C51 121.9(5) . . . . ?
C11 Fe C55 C51 -155.0(3) . . . . ?
C55 C51 B2 C2 -146.4(5) . . . . ?
C52 C51 B2 C2 40.9(7) . . . . ?
Fe C51 B2 C2 -50.7(7) . . . . ?
C55 C51 B2 N71 -15.9(7) . . . . ?
C52 C51 B2 N71 171.4(5) . . . . ?
Fe C51 B2 N71 79.8(5) . . . . ?
C55 C51 B2 N61 84.9(6) . . . . ?
C52 C51 B2 N61 -87.7(6) . . . . ?
Fe C51 B2 N61 -179.4(3) . . . . ?
C51 B2 N61 C66 67.0(6) . . . . ?
C2 B2 N61 C66 -66.5(7) . . . . ?
N71 B2 N61 C66 178.4(5) . . . . ?
C51 B2 N61 C62 -110.8(5) . . . . ?
C2 B2 N61 C62 115.7(5) . . . . ?
N71 B2 N61 C62 0.6(5) . . . . ?
C66 N61 C62 C63 1.1(9) . . . . ?
B2 N61 C62 C63 179.0(6) . . . . ?
C66 N61 C62 C72 -178.9(5) . . . . ?
B2 N61 C62 C72 -1.0(6) . . . . ?
N61 C62 C63 C64 -0.5(10) . . . . ?
C72 C62 C63 C64 179.5(7) . . . . ?
C62 C63 C64 C65 0.1(12) . . . . ?
C63 C64 C65 C66 -0.3(13) . . . . ?
C62 N61 C66 C65 -1.3(9) . . . . ?
B2 N61 C66 C65 -179.0(6) . . . . ?
C64 C65 C66 N61 0.9(12) . . . . ?
C51 B2 N71 C76 -68.1(6) . . . . ?
C2 B2 N71 C76 66.7(6) . . . . ?
N61 B2 N71 C76 -178.9(4) . . . . ?
C51 B2 N71 C72 110.7(5) . . . . ?
C2 B2 N71 C72 -114.4(5) . . . . ?
N61 B2 N71 C72 -0.1(5) . . . . ?
C76 N71 C72 C73 -1.0(7) . . . . ?
B2 N71 C72 C73 -179.9(5) . . . . ?
C76 N71 C72 C62 178.4(4) . . . . ?
B2 N71 C72 C62 -0.5(6) . . . . ?
N61 C62 C72 N71 0.9(6) . . . . ?
C63 C62 C72 N71 -179.1(6) . . . . ?
N61 C62 C72 C73 -179.7(5) . . . . ?
C63 C62 C72 C73 0.3(11) . . . . ?
N71 C72 C73 N74 0.8(8) . . . . ?
C62 C72 C73 N74 -178.5(5) . . . . ?
C72 C73 N74 C75 -0.2(8) . . . . ?
C73 N74 C75 C76 -0.3(8) . . . . ?
C73 N74 C75 C82 177.3(5) . . . . ?
C72 N71 C76 C75 0.6(7) . . . . ?
B2 N71 C76 C75 179.4(4) . . . . ?
N74 C75 C76 N71 0.1(8) . . . . ?
C82 C75 C76 N71 -177.4(4) . . . . ?
C86 N81 C82 C83 0.1(8) . . . . ?
C86 N81 C82 C75 179.1(4) . . . . ?
N74 C75 C82 N81 -170.3(4) . . . . ?
C76 C75 C82 N81 7.3(7) . . . . ?
N74 C75 C82 C83 8.8(7) . . . . ?
C76 C75 C82 C83 -173.6(5) . . . . ?
N81 C82 C83 C84 0.2(9) . . . . ?
C75 C82 C83 C84 -178.8(5) . . . . ?
C82 C83 C84 C85 -0.7(10) . . . . ?
C83 C84 C85 C86 0.9(11) . . . . ?
C82 N81 C86 C85 0.1(8) . . . . ?
C84 C85 C86 N81 -0.6(10) . . . . ?
